data_4
# start Validation Reply Form
_vrf_PLAT971_4
;
PROBLEM: Check Calcd Resid. Dens. 1.51Ang From Th1 3.13 eA-3
RESPONSE: The residual electron density has no chemical meaning and is the
result of absorption effects due to a combination of using Cu/Ka, the heavy Th 
metal centre and the shape of the crystal This is a common occurence with 
SC-XRD diffraction data collected using Cu/Ka of compounds containing heavy
scaterrers such as U and Th  We have tried different absorption correction 
methods and the numerical absorption correction based on crystal faces as 
described by Clark and Reid has given the best results 
Absorption correction based on multi-scan gave worse Rint and higher residual
density around the Th metal centre Unfortunately due to the size of the crystal 
our laboratory's Mo/Ka source was inadequate to collect data with the required
resolution and intensity for anything else other than providing connectivity
;
# end Validation Reply Form
_audit_creation_date               2022-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              4
_chemical_name_systematic          ?
_chemical_formula_moiety           'C32 H72 Cl Si8 Th, C24 H48 Cl3 Mg2 O6'
_chemical_formula_sum              'C56 H120 Cl4 Mg2 O6 Si8 Th'
_chemical_formula_weight           1536.69
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg' 'Mg' 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Th' 'Th' -4.1491 12.3296
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.8836(4)
_cell_length_b                     17.0564(6)
_cell_length_c                     18.6427(5)
_cell_angle_alpha                  108.840(3)
_cell_angle_beta                   90.263(2)
_cell_angle_gamma                  91.142(3)
_cell_volume                       3876.2(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      21068
_cell_measurement_temperature      100.0(3)
_cell_measurement_theta_max        71.0510
_cell_measurement_theta_min        4.2000
_shelx_estimated_absorpt_T_max     0.712
_shelx_estimated_absorpt_T_min     0.323
_exptl_absorpt_coefficient_mu      9.126
_exptl_absorpt_correction_T_max    0.770
_exptl_absorpt_correction_T_min    0.411
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.317
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1596
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 11 -3 0.0131
 -6 -2 8 0.0558
 1 2 -12 0.0674
 -1 -11 2 0.0148
 7 0 -6 0.0528
 -1 -1 12 0.0487
 -7 1 -7 0.0509

_exptl_crystal_size_max            0.16
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0487
_diffrn_reflns_av_unetI/netI       0.0507
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              42375
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           68.251
_diffrn_reflns_theta_min           3.431
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   16.1033
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -65.00   7.00   1.00   15.00    --  -30.00  92.00 133.00   72
  2  ω    -28.00  73.00   1.00   15.00    --   37.54 -92.00  20.00  101
  3  ω     83.00 176.00   1.00   70.00    --  107.00  92.00 133.00   93
  4  ω    -30.00  54.00   1.00   15.00    --   37.54 -57.00  30.00   84
  5  ω     35.00 110.00   1.00   15.00    --   37.54-178.00 -60.00   75
  6  ω     21.00 105.00   1.00   15.00    --   37.54  57.00 150.00   84
  7  ω     39.00 110.00   1.00   15.00    --   37.54 178.00  30.00   71
  8  ω     14.00 105.00   1.00   15.00    --   37.54  72.00-110.02   91
  9  ω     38.00 140.00   1.00   70.00    --  107.00 -88.00 -87.10  102
 10  ω     37.00  84.00   1.00   70.00    --  107.00-111.00  90.00   47
 11  ω     38.00 139.00   1.00   70.00    --  107.00 -87.00 -16.35  101
 12  ω     80.00 175.00   1.00   70.00    --  107.00  77.00  90.00   95
 13  ω     37.00  84.00   1.00   70.00    --  107.00-111.00-120.00   47
 14  ω     89.00 174.00   1.00   70.00    --  107.00  61.00  30.00   85
 15  ω     38.00 140.00   1.00   70.00    --  107.00 -88.00-179.47  102
 16  ω     39.00 124.00   1.00   70.00    --  107.00 -45.00  30.00   85
 17  ω     36.00 145.00   1.00   70.00    --  107.00 -15.00  60.00  109
 18  ω     37.00  84.00   1.00   70.00    --  107.00-111.00 -30.00   47
 19  ω     38.00 140.00   1.00   70.00    --  107.00 -88.00  96.11  102
 20  ω     86.00 177.00   1.00   70.00    --  107.00  30.00  72.62   91
 21  ω    -16.00  12.00   1.00   15.00    --  -30.00-105.00 170.99   28
 22  ω     21.00 105.00   1.00   15.00    --   37.54  57.00  90.00   84
 23  ω     21.00 105.00   1.00   15.00    --   37.54  57.00 -30.00   84
 24  ω     14.00 105.00   1.00   15.00    --   37.54  72.00-157.73   91
 25  ω    -32.00  56.00   1.00   15.00    --   37.54 -38.00  90.00   88
 26  ω     13.00 105.00   1.00   15.00    --   37.54  73.00  20.05   92
 27  ω     85.00 177.00   1.00   70.00    --  107.00  28.00-121.46   92
 28  ω     69.00 152.00   1.00   70.00    --  107.00  15.00 -30.00   83
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  12331
_reflns_number_total               14120
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      ?
_refine_diff_density_max           3.125
_refine_diff_density_min           -1.134
_refine_diff_density_rms           0.101
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.026
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1161
_refine_ls_number_reflns           14120
_refine_ls_number_restraints       576
_refine_ls_R_factor_all            0.0501
_refine_ls_R_factor_gt             0.0415
_refine_ls_restrained_S_all        1.049
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0573P)²+5.3311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1032
_refine_ls_wR_factor_ref           0.1093
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si6-C8 \\sim Si6A-C8A
 with sigma of 0.02
 Si6-C22 \\sim Si6A-C22A
 with sigma of 0.02
 Si6-C23 \\sim Si6A-C23A
 with sigma of 0.02
 Si5-C25 \\sim Si5A-C25A
 with sigma of 0.02
 Si7-C9 \\sim Si7A-C9A
 with sigma of 0.02
 Si7-C28 \\sim Si7A-C28A
 with sigma of 0.02
 Si7-C29 \\sim Si7A-C29A
 with sigma of 0.02
 Si8-C32 \\sim Si8A-C32A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C6-C9 \\sim C6A-C9A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 Th1-Si6 \\sim Th1-Si6A
 with sigma of 0.04
 Th1-Si5 \\sim Th1-Si5A
 with sigma of 0.04
 Th1-Si7 \\sim Th1-Si7A
 with sigma of 0.04
 Th1-Si8 \\sim Th1-Si8A
 with sigma of 0.04
 Th1-C6 \\sim Th1-C6A
 with sigma of 0.04
 Th1-C7 \\sim Th1-C7A
 with sigma of 0.04
 Th1-C8 \\sim Th1-C8A
 with sigma of 0.04
 Th1-C9 \\sim Th1-C9A
 with sigma of 0.04
 Si6-C7 \\sim Si6A-C7A
 with sigma of 0.04
 Si6-C9 \\sim Si6A-C9A
 with sigma of 0.04
 Si6-C21 \\sim Si6A-C21A
 with sigma of 0.04
 Si5-C6 \\sim Si5A-C6A
 with sigma of 0.04
 Si5-C7 \\sim Si5A-C7A
 with sigma of 0.04
 Si5-C8 \\sim Si5A-C8A
 with sigma of 0.04
 Si5-C27 \\sim Si5A-C27A
 with sigma of 0.04
 Si5-C24 \\sim Si5A-C24A
 with sigma of 0.04
 Si7-C6 \\sim Si7A-C6A
 with sigma of 0.04
 Si7-C8 \\sim Si7A-C8A
 with sigma of 0.04
 Si7-C30 \\sim Si7A-C30A
 with sigma of 0.04
 Si8-C6 \\sim Si8A-C6A
 with sigma of 0.04
 Si8-C7 \\sim Si8A-C7A
 with sigma of 0.04
 Si8-C9 \\sim Si8A-C9A
 with sigma of 0.04
 Si8-C31 \\sim Si8A-C31A
 with sigma of 0.04
 Si8-C33 \\sim Si8A-C33A
 with sigma of 0.04
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C6-C31 \\sim C6A-C31A
 with sigma of 0.04
 C6-C33 \\sim C6A-C33A
 with sigma of 0.04
 C6-C32 \\sim C6A-C32A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 C7-C27 \\sim C7A-C27A
 with sigma of 0.04
 C7-C24 \\sim C7A-C24A
 with sigma of 0.04
 C7-C25 \\sim C7A-C25A
 with sigma of 0.04
 C8-C21 \\sim C8A-C21A
 with sigma of 0.04
 C8-C22 \\sim C8A-C22A
 with sigma of 0.04
 C8-C23 \\sim C8A-C23A
 with sigma of 0.04
 C9-C28 \\sim C9A-C28A
 with sigma of 0.04
 C9-C30 \\sim C9A-C30A
 with sigma of 0.04
 C9-C29 \\sim C9A-C29A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C32 \\sim C31A-C32A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C28-C29 \\sim C28A-C29A
 with sigma of 0.04
 C30-C29 \\sim C30A-C29A
 with sigma of 0.04
 C27-C24 \\sim C27A-C24A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
 C24-C25 \\sim C24A-C25A
 with sigma of 0.04
 C33-C32 \\sim C33A-C32A
 with sigma of 0.04
 Mg2-Cl2 \\sim Mg2-Cl2A
 with sigma of 0.02
 Mg1-Cl2 \\sim Mg1-Cl2A
 with sigma of 0.02
 O2-C38 \\sim O2-C38A
 with sigma of 0.02
 O2-C41 \\sim O2-C41A
 with sigma of 0.02
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 O2-C40 \\sim O2-C40A
 with sigma of 0.04
 O2-C39 \\sim O2-C39A
 with sigma of 0.04
 C40-C38 \\sim C40A-C38A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 Mg1-O6 \\sim Mg1-O6A
 with sigma of 0.02
 O6-C54 \\sim O6A-C54A
 with sigma of 0.02
 O6-C57 \\sim O6A-C57A
 with sigma of 0.02
 C56-C57 \\sim C56-C57A
 with sigma of 0.02
 C55-C54 \\sim C55-C54A
 with sigma of 0.02
 Mg1-C54 \\sim Mg1-C54A
 with sigma of 0.04
 Mg1-C57 \\sim Mg1-C57A
 with sigma of 0.04
 O6-C56 \\sim O6A-C56
 with sigma of 0.04
 O6-C55 \\sim O6A-C55
 with sigma of 0.04
 C54-C57 \\sim C54A-C57A
 with sigma of 0.04
 Mg1-O1 \\sim Mg1-O1A
 with sigma of 0.02
 O1-C37 \\sim O1A-C37
 with sigma of 0.02
 O1-C34 \\sim O1A-C34
 with sigma of 0.02
 C37-C36 \\sim C37-C36A
 with sigma of 0.02
 C34-C35 \\sim C34-C35A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C37-C35 \\sim C37-C35A
 with sigma of 0.04
 C34-C36 \\sim C34-C36A
 with sigma of 0.04
 Mg2-O5 \\sim Mg2-O5A
 with sigma of 0.02
 O5-C50 \\sim O5A-C50A
 with sigma of 0.02
 O5-C53 \\sim O5A-C53A
 with sigma of 0.02
 C52-C51 \\sim C52A-C51A
 with sigma of 0.02
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 C51-C50 \\sim C51A-C50A
 with sigma of 0.02
 Mg2-C50 \\sim Mg2-C50A
 with sigma of 0.04
 Mg2-C53 \\sim Mg2-C53A
 with sigma of 0.04
 O5-C52 \\sim O5A-C52A
 with sigma of 0.04
 O5-C51 \\sim O5A-C51A
 with sigma of 0.04
 C52-C50 \\sim C52A-C50A
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 C50-C53 \\sim C50A-C53A
 with sigma of 0.04
 O4-C46 \\sim O4-C46A
 with sigma of 0.02
 C47-C46 \\sim C47-C46A
 with sigma of 0.02
 Mg2-Cl0A \\sim Mg2-Cl0B
 with sigma of 0.02
 Mg1-Cl0A \\sim Mg1-Cl0B
 with sigma of 0.02
 Cl4-Mg2 \\sim Cl4A-Mg2
 with sigma of 0.02
 Cl4-Mg1 \\sim Cl4A-Mg1
 with sigma of 0.02
 C44-C43 \\sim C44A-C43A
 with sigma of 0.02
 C44-C42 \\sim C44A-C42A
 with sigma of 0.04
 O3-C45 \\sim O3A-C45
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 Mg2-O3 \\sim Mg2-O3A
 with sigma of 0.02
 Mg2-C42 \\sim Mg2-C42A
 with sigma of 0.04
 O3-C43 \\sim O3A-C43A
 with sigma of 0.04
 O3-C42 \\sim O3A-C42A
 with sigma of 0.02
 C45-C42 \\sim C45-C42A
 with sigma of 0.04
 C45-C43 \\sim C45-C43A
 with sigma of 0.04
 C45-C44 \\sim C45-C44A
 with sigma of 0.02
 Si3-C16 \\sim Si3-C16A
 with sigma of 0.02
 Si3-C15 \\sim Si3-C15A
 with sigma of 0.02
 Si2-C12 \\sim Si2-C12A
 with sigma of 0.02
 O1-C35 \\sim O1A-C35A
 with sigma of 0.02
 O1-C36 \\sim O1A-C36A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl0B) \\sim Ueq, Uanis(Cl0A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C32A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C35A) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C46A) \\sim Ueq,
Uanis(C51A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C16) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C12) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C54) \\sim Ueq, Uanis(C54A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C51) = Uanis(C51A)
4. Rigid body (RIGU) restrains
 Si6, Si5, Si7, Si8, C6, C7, C8, C9, C21, C31, C22, C28, C30, C27, C24, C25,
 C33, C23, C32, C29, Si6A, Si5A, Si7A, Si8A, C6A, C7A, C8A, C9A, C21A, C31A,
 C22A, C28A, C30A, C27A, C24A, C25A, C33A, C23A, C32A, C29A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Si6A)=Sof(Si5A)=Sof(Si7A)=Sof(Si8A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C28A)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C32A)=Sof(H32D)=
 Sof(H32E)=Sof(H32F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(Si6)=Sof(Si5)=Sof(Si7)=Sof(Si8)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C24)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(Cl2A)=1-FVAR(2)
 Sof(Cl2)=FVAR(2)
 Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C40A)=
 Sof(H40C)=Sof(H40D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=1-FVAR(3)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(3)
 Sof(H56C)=Sof(H56D)=Sof(H55C)=Sof(H55D)=Sof(C57A)=Sof(H57C)=Sof(H57D)=
 Sof(O6A)=Sof(C54A)=Sof(H54C)=Sof(H54D)=1-FVAR(4)
 Sof(H56A)=Sof(H56B)=Sof(H55A)=Sof(H55B)=Sof(O6)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=FVAR(4)
 Sof(H37C)=Sof(H37D)=Sof(H34C)=Sof(H34D)=Sof(O1A)=Sof(C36A)=Sof(H36C)=
 Sof(H36D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=1-FVAR(5)
 Sof(H37A)=Sof(H37B)=Sof(H34A)=Sof(H34B)=Sof(O1)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(5)
 Sof(O5A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=
 Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53C)=Sof(H53D)=1-FVAR(6)
 Sof(O5)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C50)=
 Sof(H50A)=Sof(H50B)=Sof(C53)=Sof(H53A)=Sof(H53B)=FVAR(6)
 Sof(H47C)=Sof(H47D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=1-FVAR(7)
 Sof(H47A)=Sof(H47B)=Sof(C46)=Sof(H46A)=Sof(H46B)=FVAR(7)
 Sof(Cl0B)=1-FVAR(8)
 Sof(Cl0A)=FVAR(8)
 Sof(Cl4A)=1-FVAR(9)
 Sof(Cl4)=FVAR(9)
 Sof(H45C)=Sof(H45D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(O3A)=Sof(C44A)=
 Sof(H44C)=Sof(H44D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(10)
 Sof(H45A)=Sof(H45B)=Sof(O3)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(10)
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(11)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(11)
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(12)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(12)
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(13)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(13)
6.a Ternary CH refined with riding coordinates:
 C3(H3)
6.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C56(H56C,H56D), C55(H55A,H55B), C55(H55C,H55D), C37(H37A,
 H37B), C37(H37C,H37D), C45(H45C,H45D), C45(H45A,H45B), C49(H49A,H49B),
 C47(H47A,H47B), C47(H47C,H47D), C34(H34A,H34B), C34(H34C,H34D), C48(H48A,H48B),
  C44(H44A,H44B), C42(H42A,H42B), C43(H43A,H43B), C54(H54A,H54B), C35(H35A,
 H35B), C40(H40A,H40B), C46(H46A,H46B), C52(H52A,H52B), C57(H57A,H57B),
 C51(H51A,H51B), C38(H38A,H38B), C36(H36A,H36B), C50(H50A,H50B), C39(H39A,H39B),
  C41(H41A,H41B), C53(H53A,H53B), C38A(H38C,H38D), C41A(H41C,H41D), C40A(H40C,
 H40D), C39A(H39C,H39D), C57A(H57C,H57D), C54A(H54C,H54D), C36A(H36C,H36D),
 C35A(H35C,H35D), C50A(H50C,H50D), C51A(H51C,H51D), C52A(H52C,H52D), C53A(H53C,
 H53D), C46A(H46C,H46D), C42A(H42C,H42D), C44A(H44C,H44D), C43A(H43C,H43D)
6.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C), C17(H17A,H17B,
 H17C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C18(H18A,
 H18B,H18C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C22(H22A,H22B,H22C),
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C27(H27A,H27B,H27C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C), C23(H23A,H23B,H23C), C32(H32A,
 H32B,H32C), C29(H29A,H29B,H29C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C15(H15A,H15B,H15C), C21A(H21D,H21E,H21F), C31A(H31D,H31E,H31F), C22A(H22D,
 H22E,H22F), C28A(H28D,H28E,H28F), C30A(H30D,H30E,H30F), C27A(H27D,H27E,H27F),
 C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C33A(H33D,H33E,H33F), C23A(H23D,
 H23E,H23F), C32A(H32D,H32E,H32F), C29A(H29D,H29E,H29F), C15A(H15D,H15E,H15F),
 C16A(H16D,H16E,H16F), C12A(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Th1 Th 0.47660(2) 0.82536(2) 0.75027(2) 0.03453(6) Uani 1 1 d D . . . .
 Cl1 Cl 0.59570(11) 0.96317(9) 0.76420(9) 0.0508(3) Uani 1 1 d . . . . .
 Si4 Si 0.46252(13) 0.81627(11) 0.52822(9) 0.0492(4) Uani 1 1 d . . . . .
 Si2 Si 0.32389(18) 1.00588(13) 0.68745(11) 0.0688(6) Uani 1 1 d D . . . .
 Mg2 Mg -0.04282(15) 0.64034(15) 0.21132(11) 0.0524(5) Uani 1 1 d D . . . .
 Si1 Si 0.22862(14) 0.86097(15) 0.80292(12) 0.0708(6) Uani 1 1 d . . . . .
 Si3 Si 0.20593(16) 0.71502(17) 0.57696(14) 0.0849(8) Uani 1 1 d D . . . .
 C4 C 0.3929(4) 0.8253(4) 0.6169(3) 0.0420(12) Uani 1 1 d . . . . .
 C3 C 0.3208(4) 0.7646(4) 0.6427(3) 0.0495(14) Uani 1 1 d . . . . .
 H3 H 0.359023 0.725262 0.662480 0.059 Uiso 1 1 calc R U . . .
 C5 C 0.3372(5) 0.8917(4) 0.6711(3) 0.0515(15) Uani 1 1 d . . . . .
 O4 O -0.1731(3) 0.5961(3) 0.1422(2) 0.0584(11) Uani 1 1 d D . . . .
 O2 O 0.2762(4) 0.7554(3) 0.1910(3) 0.0669(13) Uani 1 1 d D . . . .
 Mg1 Mg 0.11808(18) 0.77570(13) 0.19909(12) 0.0567(5) Uani 1 1 d D . . . .
 C2 C 0.2812(4) 0.8421(4) 0.7052(4) 0.0527(15) Uani 1 1 d . . . . .
 C1 C 0.3507(5) 0.8837(5) 0.8590(4) 0.0567(17) Uani 1 1 d . . . . .
 C19 C 0.5089(6) 0.7089(5) 0.4835(4) 0.069(2) Uani 1 1 d . . . . .
 H19A H 0.566242 0.698686 0.513839 0.104 Uiso 1 1 calc R U . . .
 H19B H 0.532988 0.702362 0.432192 0.104 Uiso 1 1 calc R U . . .
 H19C H 0.451855 0.669229 0.481095 0.104 Uiso 1 1 calc R U . . .
 C56 C 0.0317(6) 0.8669(5) 0.0204(5) 0.071(2) Uani 1 1 d D . . . .
 H56A H 0.042372 0.814603 -0.021424 0.085 Uiso 0.433(14) 1 calc R U P A 1
 H56B H -0.022131 0.898772 0.004518 0.085 Uiso 0.433(14) 1 calc R U P A 1
 H56C H 0.011422 0.855084 -0.033412 0.085 Uiso 0.567(14) 1 calc R U P A 2
 H56D H -0.025976 0.894150 0.053474 0.085 Uiso 0.567(14) 1 calc R U P A 2
 C20 C 0.5813(6) 0.8854(5) 0.5454(4) 0.0683(19) Uani 1 1 d . . . . .
 H20A H 0.560965 0.942282 0.551801 0.102 Uiso 1 1 calc R U . . .
 H20B H 0.627668 0.866145 0.501947 0.102 Uiso 1 1 calc R U . . .
 H20C H 0.617301 0.883801 0.591267 0.102 Uiso 1 1 calc R U . . .
 C55 C 0.1287(7) 0.9153(6) 0.0395(5) 0.083(3) Uani 1 1 d D . . . .
 H55A H 0.118714 0.974132 0.044299 0.099 Uiso 0.433(14) 1 calc R U P A 1
 H55B H 0.183326 0.892034 0.001974 0.099 Uiso 0.433(14) 1 calc R U P A 1
 H55C H 0.114741 0.974025 0.067673 0.099 Uiso 0.567(14) 1 calc R U P A 2
 H55D H 0.167450 0.912477 -0.006900 0.099 Uiso 0.567(14) 1 calc R U P A 2
 C11 C 0.1245(6) 0.9420(7) 0.8245(6) 0.108(4) Uani 1 1 d . . . . .
 H11A H 0.154998 0.995081 0.824315 0.162 Uiso 1 1 calc R U . . .
 H11B H 0.095245 0.948390 0.874399 0.162 Uiso 1 1 calc R U . . .
 H11C H 0.069408 0.924546 0.785783 0.162 Uiso 1 1 calc R U . . .
 C17 C 0.2445(7) 0.6501(5) 0.4813(4) 0.077(2) Uani 1 1 d . . . . .
 H17A H 0.285056 0.683796 0.457342 0.116 Uiso 1 1 calc R U . . .
 H17B H 0.182205 0.627585 0.450629 0.116 Uiso 1 1 calc R U . . .
 H17C H 0.286608 0.604434 0.485302 0.116 Uiso 1 1 calc R U . . .
 C13 C 0.4213(8) 1.0498(5) 0.6355(5) 0.086(3) Uani 1 1 d . . . . .
 H13A H 0.491568 1.039280 0.649953 0.129 Uiso 1 1 calc R U . . .
 H13B H 0.412023 1.109706 0.648675 0.129 Uiso 1 1 calc R U . . .
 H13C H 0.411157 1.023507 0.580783 0.129 Uiso 1 1 calc R U . . .
 C10 C 0.1612(7) 0.7661(7) 0.8075(5) 0.101(3) Uani 1 1 d . . . . .
 H10A H 0.093623 0.759970 0.781696 0.151 Uiso 1 1 calc R U . . .
 H10B H 0.150996 0.770109 0.860607 0.151 Uiso 1 1 calc R U . . .
 H10C H 0.203265 0.717791 0.782564 0.151 Uiso 1 1 calc R U . . .
 C37 C 0.1057(9) 0.9632(5) 0.2907(6) 0.093(3) Uani 1 1 d D U . . .
 H37A H 0.043274 0.957044 0.258020 0.112 Uiso 0.390(14) 1 calc R U P A 1
 H37B H 0.145892 1.012957 0.289986 0.112 Uiso 0.390(14) 1 calc R U P A 1
 H37C H 0.035994 0.964073 0.268444 0.112 Uiso 0.610(14) 1 calc R U P A 2
 H37D H 0.158443 0.983280 0.261969 0.112 Uiso 0.610(14) 1 calc R U P A 2
 C45 C -0.0575(6) 0.4443(5) 0.1781(4) 0.0694(19) Uani 1 1 d D . . . .
 H45C H -0.131491 0.454250 0.170185 0.083 Uiso 0.448(17) 1 calc R U P B 2
 H45D H -0.051545 0.432601 0.226570 0.083 Uiso 0.448(17) 1 calc R U P B 2
 H45A H -0.124859 0.449688 0.154501 0.083 Uiso 0.552(17) 1 calc R U P B 1
 H45B H -0.069267 0.416275 0.216363 0.083 Uiso 0.552(17) 1 calc R U P B 1
 C14 C 0.3394(6) 1.0695(5) 0.7892(4) 0.072(2) Uani 1 1 d . . . . .
 H14A H 0.294028 1.046813 0.820078 0.108 Uiso 1 1 calc R U . . .
 H14B H 0.320537 1.126788 0.795883 0.108 Uiso 1 1 calc R U . . .
 H14C H 0.411772 1.068364 0.805177 0.108 Uiso 1 1 calc R U . . .
 C49 C -0.2732(5) 0.6350(5) 0.1566(4) 0.0648(18) Uani 1 1 d . . . . .
 H49A H -0.264244 0.696054 0.176930 0.078 Uiso 1 1 calc R U . . .
 H49B H -0.312092 0.616114 0.193901 0.078 Uiso 1 1 calc R U . . .
 C47 C -0.2715(6) 0.5394(6) 0.0316(4) 0.072(2) Uani 1 1 d D . . . .
 H47A H -0.291238 0.486225 0.039025 0.087 Uiso 0.63(3) 1 calc R U P C 1
 H47B H -0.281621 0.534710 -0.022351 0.087 Uiso 0.63(3) 1 calc R U P C 1
 H47C H -0.317438 0.489503 0.014619 0.087 Uiso 0.37(3) 1 calc R U P C 2
 H47D H -0.248788 0.553040 -0.013775 0.087 Uiso 0.37(3) 1 calc R U P C 2
 C34 C 0.2294(8) 0.9084(7) 0.3320(5) 0.097(3) Uani 1 1 d D U . . .
 H34A H 0.262066 0.964475 0.350973 0.117 Uiso 0.390(14) 1 calc R U P A 1
 H34B H 0.280778 0.864834 0.327802 0.117 Uiso 0.390(14) 1 calc R U P A 1
 H34C H 0.273932 0.938820 0.306277 0.117 Uiso 0.610(14) 1 calc R U P A 2
 H34D H 0.267985 0.863360 0.342027 0.117 Uiso 0.610(14) 1 calc R U P A 2
 C18 C 0.3797(7) 0.8446(6) 0.4576(4) 0.079(2) Uani 1 1 d . . . . .
 H18A H 0.317739 0.808352 0.445391 0.119 Uiso 1 1 calc R U . . .
 H18B H 0.419381 0.837971 0.411352 0.119 Uiso 1 1 calc R U . . .
 H18C H 0.358856 0.902398 0.479201 0.119 Uiso 1 1 calc R U . . .
 C48 C -0.3294(8) 0.6104(7) 0.0833(5) 0.097(3) Uani 1 1 d . . . . .
 H48A H -0.330698 0.657108 0.062700 0.117 Uiso 1 1 calc R U . . .
 H48B H -0.401774 0.593204 0.089375 0.117 Uiso 1 1 calc R U . . .
 Cl4 Cl 0.0902(13) 0.6321(4) 0.1101(6) 0.034(2) Uani 0.49(5) 1 d D . P A 1
 Si6 Si 0.57889(14) 0.58316(12) 0.65529(10) 0.0339(4) Uani 0.749(3) 1 d D . P D
 1
 Si5 Si 0.77541(13) 0.77358(12) 0.74072(10) 0.0339(4) Uani 0.749(3) 1 d D . P D
 1
 Si7 Si 0.43420(15) 0.63609(13) 0.84854(10) 0.0382(4) Uani 0.749(3) 1 d D . P D
 1
 Cl2 Cl 0.0976(4) 0.7211(5) 0.3033(2) 0.0414(15) Uani 0.501(18) 1 d D . P A 1
 Si8 Si 0.62731(17) 0.82871(15) 0.94007(10) 0.0469(5) Uani 0.749(3) 1 d D . P D
 1
 O3 O -0.0071(8) 0.5237(5) 0.2113(6) 0.044(3) Uani 0.552(17) 1 d D . P B 1
 O6 O 0.0969(12) 0.8468(9) 0.1301(9) 0.069(5) Uani 0.433(14) 1 d D . P A 1
 C6 C 0.5916(7) 0.7639(5) 0.8410(4) 0.0343(17) Uani 0.749(3) 1 d D . P D 1
 O1 O 0.1648(7) 0.8945(5) 0.2660(4) 0.026(2) Uani 0.390(14) 1 d D U P A 1
 C7 C 0.6466(5) 0.7465(5) 0.7699(5) 0.0307(16) Uani 0.749(3) 1 d D . P D 1
 C8 C 0.5678(6) 0.6834(4) 0.7322(4) 0.0279(14) Uani 0.749(3) 1 d D . P D 1
 C9 C 0.5099(5) 0.7019(5) 0.8061(5) 0.0328(15) Uani 0.749(3) 1 d D . P D 1
 C21 C 0.4563(11) 0.5476(10) 0.6003(5) 0.046(3) Uani 0.749(3) 1 d D . P D 1
 H21A H 0.397658 0.556984 0.635183 0.069 Uiso 0.749(3) 1 calc R U P D 1
 H21B H 0.459987 0.488399 0.571863 0.069 Uiso 0.749(3) 1 calc R U P D 1
 H21C H 0.446572 0.578780 0.564973 0.069 Uiso 0.749(3) 1 calc R U P D 1
 C31 C 0.7502(10) 0.7888(11) 0.9691(8) 0.070(5) Uani 0.749(3) 1 d D . P D 1
 H31A H 0.735192 0.736416 0.978399 0.105 Uiso 0.749(3) 1 calc R U P D 1
 H31B H 0.778373 0.829514 1.015466 0.105 Uiso 0.749(3) 1 calc R U P D 1
 H31C H 0.801192 0.779751 0.928498 0.105 Uiso 0.749(3) 1 calc R U P D 1
 O5 O -0.1392(6) 0.6610(7) 0.3055(4) 0.056(2) Uani 0.603(13) 1 d D . P B 1
 C22 C 0.6775(8) 0.5857(6) 0.5812(5) 0.043(2) Uani 0.749(3) 1 d D . P D 1
 H22A H 0.656965 0.626113 0.556863 0.065 Uiso 0.749(3) 1 calc R U P D 1
 H22B H 0.680844 0.530659 0.542996 0.065 Uiso 0.749(3) 1 calc R U P D 1
 H22C H 0.745873 0.601579 0.605424 0.065 Uiso 0.749(3) 1 calc R U P D 1
 C28 C 0.3553(8) 0.5512(8) 0.7786(5) 0.051(2) Uani 0.749(3) 1 d D . P D 1
 H28A H 0.309396 0.575422 0.749644 0.076 Uiso 0.749(3) 1 calc R U P D 1
 H28B H 0.313454 0.521629 0.805775 0.076 Uiso 0.749(3) 1 calc R U P D 1
 H28C H 0.401904 0.512491 0.743790 0.076 Uiso 0.749(3) 1 calc R U P D 1
 C30 C 0.3374(9) 0.6892(9) 0.9232(7) 0.051(3) Uani 0.749(3) 1 d D . P D 1
 H30A H 0.364646 0.692789 0.973333 0.076 Uiso 0.749(3) 1 calc R U P D 1
 H30B H 0.271779 0.657311 0.913612 0.076 Uiso 0.749(3) 1 calc R U P D 1
 H30C H 0.325531 0.745110 0.921359 0.076 Uiso 0.749(3) 1 calc R U P D 1
 C27 C 0.8712(8) 0.6895(6) 0.7326(7) 0.055(3) Uani 0.749(3) 1 d D . P D 1
 H27A H 0.895531 0.692415 0.783270 0.083 Uiso 0.749(3) 1 calc R U P D 1
 H27B H 0.930377 0.696816 0.702349 0.083 Uiso 0.749(3) 1 calc R U P D 1
 H27C H 0.837559 0.635317 0.707830 0.083 Uiso 0.749(3) 1 calc R U P D 1
 C24 C 0.7707(11) 0.7934(9) 0.6471(9) 0.049(3) Uani 0.749(3) 1 d D . P D 1
 H24A H 0.728348 0.749862 0.610845 0.073 Uiso 0.749(3) 1 calc R U P D 1
 H24B H 0.841223 0.793126 0.627584 0.073 Uiso 0.749(3) 1 calc R U P D 1
 H24C H 0.739949 0.847384 0.653998 0.073 Uiso 0.749(3) 1 calc R U P D 1
 C25 C 0.8375(6) 0.8682(5) 0.8095(5) 0.0469(19) Uani 0.749(3) 1 d D . P D 1
 H25A H 0.791225 0.915193 0.817736 0.070 Uiso 0.749(3) 1 calc R U P D 1
 H25B H 0.903490 0.880661 0.789163 0.070 Uiso 0.749(3) 1 calc R U P D 1
 H25C H 0.850229 0.858509 0.857803 0.070 Uiso 0.749(3) 1 calc R U P D 1
 C33 C 0.6396(15) 0.9426(9) 0.9501(8) 0.062(4) Uani 0.749(3) 1 d D . P D 1
 H33A H 0.690744 0.950158 0.914006 0.093 Uiso 0.749(3) 1 calc R U P D 1
 H33B H 0.662259 0.974054 1.001814 0.093 Uiso 0.749(3) 1 calc R U P D 1
 H33C H 0.572153 0.962396 0.939622 0.093 Uiso 0.749(3) 1 calc R U P D 1
 C23 C 0.6233(7) 0.4998(5) 0.6935(5) 0.0433(16) Uani 0.749(3) 1 d D . P D 1
 H23A H 0.690259 0.516444 0.719685 0.065 Uiso 0.749(3) 1 calc R U P D 1
 H23B H 0.630831 0.447983 0.651539 0.065 Uiso 0.749(3) 1 calc R U P D 1
 H23C H 0.571894 0.491612 0.729151 0.065 Uiso 0.749(3) 1 calc R U P D 1
 C32 C 0.5296(8) 0.8237(9) 1.0126(6) 0.067(3) Uani 0.749(3) 1 d D . P D 1
 H32A H 0.462642 0.842910 1.000396 0.101 Uiso 0.749(3) 1 calc R U P D 1
 H32B H 0.553252 0.859248 1.062850 0.101 Uiso 0.749(3) 1 calc R U P D 1
 H32C H 0.521741 0.766455 1.012576 0.101 Uiso 0.749(3) 1 calc R U P D 1
 C29 C 0.5257(8) 0.5806(6) 0.8958(5) 0.055(2) Uani 0.749(3) 1 d D . P D 1
 H29A H 0.570470 0.544188 0.857516 0.083 Uiso 0.749(3) 1 calc R U P D 1
 H29B H 0.484969 0.547470 0.920358 0.083 Uiso 0.749(3) 1 calc R U P D 1
 H29C H 0.568648 0.621594 0.933963 0.083 Uiso 0.749(3) 1 calc R U P D 1
 C12 C 0.181(2) 1.005(5) 0.669(5) 0.05(2) Uani 0.14(7) 1 d D U P E 1
 H12A H 0.144999 0.969655 0.693807 0.079 Uiso 0.14(7) 1 calc R U P E 1
 H12B H 0.167131 0.982959 0.614081 0.079 Uiso 0.14(7) 1 calc R U P E 1
 H12C H 0.154985 1.061405 0.688783 0.079 Uiso 0.14(7) 1 calc R U P E 1
 C44 C 0.0193(11) 0.3975(10) 0.1186(8) 0.050(4) Uani 0.552(17) 1 d D . P B 1
 H44A H 0.002389 0.402606 0.068464 0.060 Uiso 0.552(17) 1 calc R U P B 1
 H44B H 0.019253 0.338013 0.114075 0.060 Uiso 0.552(17) 1 calc R U P B 1
 C42 C 0.1015(7) 0.5066(7) 0.2213(7) 0.045(3) Uani 0.552(17) 1 d D . P B 1
 H42A H 0.110883 0.487060 0.265476 0.054 Uiso 0.552(17) 1 calc R U P B 1
 H42B H 0.146339 0.556263 0.228004 0.054 Uiso 0.552(17) 1 calc R U P B 1
 C16 C 0.1437(12) 0.6363(9) 0.6183(7) 0.093(5) Uani 0.80(3) 1 d D U P F 1
 H16A H 0.095490 0.599660 0.580918 0.140 Uiso 0.80(3) 1 calc R U P F 1
 H16B H 0.105780 0.665638 0.664263 0.140 Uiso 0.80(3) 1 calc R U P F 1
 H16C H 0.197961 0.603222 0.630818 0.140 Uiso 0.80(3) 1 calc R U P F 1
 C43 C 0.1244(9) 0.4392(8) 0.1482(7) 0.048(3) Uani 0.552(17) 1 d D . P B 1
 H43A H 0.172600 0.398838 0.157230 0.057 Uiso 0.552(17) 1 calc R U P B 1
 H43B H 0.156037 0.463040 0.111310 0.057 Uiso 0.552(17) 1 calc R U P B 1
 C54 C 0.1524(19) 0.9049(15) 0.1135(11) 0.089(7) Uani 0.433(14) 1 d D U P A 1
 H54A H 0.226731 0.891775 0.114578 0.107 Uiso 0.433(14) 1 calc R U P A 1
 H54B H 0.141718 0.958479 0.153705 0.107 Uiso 0.433(14) 1 calc R U P A 1
 C15 C 0.1344(17) 0.8019(10) 0.5528(14) 0.093(7) Uani 0.62(4) 1 d D U P F 1
 H15A H 0.185073 0.837979 0.538946 0.140 Uiso 0.62(4) 1 calc R U P F 1
 H15B H 0.095438 0.834595 0.597088 0.140 Uiso 0.62(4) 1 calc R U P F 1
 H15C H 0.086264 0.777316 0.510257 0.140 Uiso 0.62(4) 1 calc R U P F 1
 C35 C 0.1145(18) 0.8969(17) 0.3794(13) 0.116(10) Uani 0.390(14) 1 d D U P A 1
 H35A H 0.072327 0.847253 0.351212 0.139 Uiso 0.390(14) 1 calc R U P A 1
 H35B H 0.127261 0.897837 0.432103 0.139 Uiso 0.390(14) 1 calc R U P A 1
 C40 C 0.4262(13) 0.6939(13) 0.2175(14) 0.096(6) Uani 0.555(12) 1 d D U P G 1
 H40A H 0.450702 0.685313 0.264724 0.115 Uiso 0.555(12) 1 calc R U P G 1
 H40B H 0.456961 0.650466 0.174452 0.115 Uiso 0.555(12) 1 calc R U P G 1
 C46 C -0.1639(8) 0.5662(11) 0.0582(5) 0.058(4) Uani 0.63(3) 1 d D U P C 1
 H46A H -0.138916 0.611193 0.039419 0.070 Uiso 0.63(3) 1 calc R U P C 1
 H46B H -0.115847 0.519326 0.041361 0.070 Uiso 0.63(3) 1 calc R U P C 1
 C52 C -0.1962(13) 0.6433(9) 0.4190(7) 0.078(5) Uani 0.603(13) 1 d D . P B 1
 H52A H -0.170926 0.625252 0.461265 0.094 Uiso 0.603(13) 1 calc R U P B 1
 H52B H -0.271766 0.631442 0.411558 0.094 Uiso 0.603(13) 1 calc R U P B 1
 C57 C -0.0019(11) 0.8486(13) 0.0937(10) 0.076(6) Uani 0.433(14) 1 d D . P A 1
 H57A H -0.045949 0.892924 0.125831 0.091 Uiso 0.433(14) 1 calc R U P A 1
 H57B H -0.039690 0.794735 0.081559 0.091 Uiso 0.433(14) 1 calc R U P A 1
 C51 C -0.1690(16) 0.7371(11) 0.4322(7) 0.091(5) Uani 0.603(13) 1 d D . P B 1
 H51A H -0.221130 0.773492 0.464669 0.109 Uiso 0.603(13) 1 calc R U P B 1
 H51B H -0.099422 0.752481 0.455897 0.109 Uiso 0.603(13) 1 calc R U P B 1
 C38 C 0.3630(8) 0.7940(7) 0.1660(6) 0.050(3) Uani 0.555(12) 1 d D . P G 1
 H38A H 0.356543 0.854858 0.180862 0.060 Uiso 0.555(12) 1 calc R U P G 1
 H38B H 0.372904 0.770670 0.110606 0.060 Uiso 0.555(12) 1 calc R U P G 1
 C36 C 0.0732(15) 0.9710(14) 0.3753(10) 0.076(6) Uani 0.390(14) 1 d D U P A 1
 H36A H 0.105896 1.020369 0.413013 0.091 Uiso 0.390(14) 1 calc R U P A 1
 H36B H -0.003030 0.972416 0.381570 0.091 Uiso 0.390(14) 1 calc R U P A 1
 C50 C -0.1713(13) 0.7428(9) 0.3547(7) 0.082(5) Uani 0.603(13) 1 d D . P B 1
 H50A H -0.242089 0.754922 0.340911 0.099 Uiso 0.603(13) 1 calc R U P B 1
 H50B H -0.122728 0.786784 0.350630 0.099 Uiso 0.603(13) 1 calc R U P B 1
 C39 C 0.4609(13) 0.7656(13) 0.2168(14) 0.110(7) Uani 0.555(12) 1 d D U P G 1
 H39A H 0.528314 0.761037 0.190676 0.132 Uiso 0.555(12) 1 calc R U P G 1
 H39B H 0.468352 0.805438 0.268714 0.132 Uiso 0.555(12) 1 calc R U P G 1
 C41 C 0.3241(10) 0.6837(9) 0.2131(10) 0.071(4) Uani 0.555(12) 1 d D U P G 1
 H41A H 0.296750 0.683444 0.262506 0.086 Uiso 0.555(12) 1 calc R U P G 1
 H41B H 0.305230 0.629992 0.174487 0.086 Uiso 0.555(12) 1 calc R U P G 1
 C53 C -0.1371(11) 0.6040(8) 0.3473(7) 0.065(4) Uani 0.603(13) 1 d D . P B 1
 H53A H -0.064596 0.594037 0.359277 0.078 Uiso 0.603(13) 1 calc R U P B 1
 H53B H -0.170218 0.550475 0.317499 0.078 Uiso 0.603(13) 1 calc R U P B 1
 Si6A Si 0.4722(6) 0.5767(4) 0.7058(4) 0.0585(18) Uani 0.251(3) 1 d D . P D 2
 Si5A Si 0.7345(5) 0.6955(4) 0.6810(3) 0.0423(15) Uani 0.251(3) 1 d D . P D 2
 Si7A Si 0.4569(6) 0.7233(5) 0.9192(4) 0.062(2) Uani 0.251(3) 1 d D . P D 2
 Si8A Si 0.7072(5) 0.8480(5) 0.8968(4) 0.0570(18) Uani 0.251(3) 1 d D . P D 2
 C6A C 0.6198(16) 0.7750(14) 0.8254(11) 0.046(7) Uani 0.251(3) 1 d D . P D 2
 C7A C 0.6246(15) 0.7225(13) 0.7469(11) 0.041(6) Uani 0.251(3) 1 d D . P D 2
 C8A C 0.5249(16) 0.6824(10) 0.7537(10) 0.044(6) Uani 0.251(3) 1 d D . P D 2
 C9A C 0.5218(14) 0.7358(13) 0.8354(9) 0.033(5) Uani 0.251(3) 1 d D . P D 2
 C21A C 0.345(2) 0.554(2) 0.7476(17) 0.058(8) Uani 0.251(3) 1 d D . P D 2
 H21D H 0.295637 0.597063 0.749109 0.087 Uiso 0.251(3) 1 calc R U P D 2
 H21E H 0.358072 0.552693 0.799096 0.087 Uiso 0.251(3) 1 calc R U P D 2
 H21F H 0.316907 0.499905 0.716070 0.087 Uiso 0.251(3) 1 calc R U P D 2
 C31A C 0.748(4) 0.792(2) 0.966(2) 0.077(16) Uani 0.251(3) 1 d D . P D 2
 H31D H 0.715555 0.736560 0.950580 0.116 Uiso 0.251(3) 1 calc R U P D 2
 H31E H 0.724780 0.823576 1.017219 0.116 Uiso 0.251(3) 1 calc R U P D 2
 H31F H 0.823393 0.787747 0.966125 0.116 Uiso 0.251(3) 1 calc R U P D 2
 C22A C 0.438(4) 0.550(3) 0.6031(13) 0.052(11) Uani 0.251(3) 1 d D U P D 2
 H22D H 0.384776 0.586983 0.596549 0.078 Uiso 0.251(3) 1 calc R U P D 2
 H22E H 0.412236 0.492376 0.583776 0.078 Uiso 0.251(3) 1 calc R U P D 2
 H22F H 0.500400 0.555940 0.574922 0.078 Uiso 0.251(3) 1 calc R U P D 2
 C28A C 0.3118(15) 0.707(3) 0.910(2) 0.057(10) Uani 0.251(3) 1 d D . P D 2
 H28D H 0.278671 0.760249 0.917741 0.086 Uiso 0.251(3) 1 calc R U P D 2
 H28E H 0.287053 0.682610 0.947728 0.086 Uiso 0.251(3) 1 calc R U P D 2
 H28F H 0.294141 0.669378 0.858922 0.086 Uiso 0.251(3) 1 calc R U P D 2
 C30A C 0.477(3) 0.8106(19) 1.0097(14) 0.072(9) Uani 0.251(3) 1 d D . P D 2
 H30D H 0.550820 0.817271 1.022934 0.108 Uiso 0.251(3) 1 calc R U P D 2
 H30E H 0.438195 0.798580 1.050312 0.108 Uiso 0.251(3) 1 calc R U P D 2
 H30F H 0.451502 0.861888 1.003468 0.108 Uiso 0.251(3) 1 calc R U P D 2
 C27A C 0.844(2) 0.655(2) 0.728(2) 0.088(14) Uani 0.251(3) 1 d D . P D 2
 H27D H 0.815098 0.634102 0.767049 0.131 Uiso 0.251(3) 1 calc R U P D 2
 H27E H 0.893995 0.700370 0.751592 0.131 Uiso 0.251(3) 1 calc R U P D 2
 H27F H 0.879020 0.610429 0.689856 0.131 Uiso 0.251(3) 1 calc R U P D 2
 C24A C 0.704(3) 0.613(2) 0.5901(17) 0.081(15) Uani 0.251(3) 1 d D . P D 2
 H24D H 0.676883 0.563628 0.600349 0.122 Uiso 0.251(3) 1 calc R U P D 2
 H24E H 0.767071 0.599230 0.559958 0.122 Uiso 0.251(3) 1 calc R U P D 2
 H24F H 0.651587 0.632689 0.562021 0.122 Uiso 0.251(3) 1 calc R U P D 2
 C25A C 0.797(3) 0.783(2) 0.657(3) 0.061(13) Uani 0.251(3) 1 d D . P D 2
 H25D H 0.759471 0.792560 0.615175 0.091 Uiso 0.251(3) 1 calc R U P D 2
 H25E H 0.869313 0.770224 0.643074 0.091 Uiso 0.251(3) 1 calc R U P D 2
 H25F H 0.795347 0.833595 0.701787 0.091 Uiso 0.251(3) 1 calc R U P D 2
 C33A C 0.8251(18) 0.883(2) 0.8544(18) 0.069(8) Uani 0.251(3) 1 d D . P D 2
 H33D H 0.884060 0.848411 0.857181 0.103 Uiso 0.251(3) 1 calc R U P D 2
 H33E H 0.841912 0.940888 0.882683 0.103 Uiso 0.251(3) 1 calc R U P D 2
 H33F H 0.810534 0.877079 0.801280 0.103 Uiso 0.251(3) 1 calc R U P D 2
 C23A C 0.566(2) 0.5016(18) 0.722(2) 0.080(9) Uani 0.251(3) 1 d D . P D 2
 H23D H 0.533949 0.446022 0.706421 0.120 Uiso 0.251(3) 1 calc R U P D 2
 H23E H 0.585246 0.518436 0.775740 0.120 Uiso 0.251(3) 1 calc R U P D 2
 H23F H 0.628591 0.500968 0.691834 0.120 Uiso 0.251(3) 1 calc R U P D 2
 C32A C 0.648(4) 0.945(2) 0.961(3) 0.058(11) Uani 0.251(3) 1 d D U P D 2
 H32D H 0.630383 0.980903 0.931246 0.088 Uiso 0.251(3) 1 calc R U P D 2
 H32E H 0.697874 0.973370 1.000909 0.088 Uiso 0.251(3) 1 calc R U P D 2
 H32F H 0.585103 0.930043 0.983253 0.088 Uiso 0.251(3) 1 calc R U P D 2
 C29A C 0.509(2) 0.6248(16) 0.9324(18) 0.068(7) Uani 0.251(3) 1 d D . P D 2
 H29D H 0.474714 0.576329 0.895906 0.102 Uiso 0.251(3) 1 calc R U P D 2
 H29E H 0.494668 0.624968 0.984036 0.102 Uiso 0.251(3) 1 calc R U P D 2
 H29F H 0.583959 0.622627 0.924034 0.102 Uiso 0.251(3) 1 calc R U P D 2
 Cl2A Cl 0.1192(5) 0.6798(8) 0.2829(5) 0.066(2) Uani 0.499(18) 1 d D . P A 2
 C38A C 0.3523(14) 0.8055(12) 0.2379(12) 0.096(7) Uani 0.445(12) 1 d D U P G
 2
 H38C H 0.353500 0.800578 0.289418 0.116 Uiso 0.445(12) 1 calc R U P G 2
 H38D H 0.348397 0.864333 0.240852 0.116 Uiso 0.445(12) 1 calc R U P G 2
 C41A C 0.3182(12) 0.6741(10) 0.1459(12) 0.083(6) Uani 0.445(12) 1 d D U P G
 2
 H41C H 0.277652 0.628100 0.154606 0.099 Uiso 0.445(12) 1 calc R U P G 2
 H41D H 0.315959 0.667214 0.091112 0.099 Uiso 0.445(12) 1 calc R U P G 2
 C40A C 0.4179(13) 0.6753(11) 0.1706(13) 0.086(7) Uani 0.445(12) 1 d D . P G
 2
 H40C H 0.419874 0.663735 0.219315 0.103 Uiso 0.445(12) 1 calc R U P G 2
 H40D H 0.458606 0.632898 0.132987 0.103 Uiso 0.445(12) 1 calc R U P G 2
 C39A C 0.4570(14) 0.7521(13) 0.1795(15) 0.087(7) Uani 0.445(12) 1 d D U P G
 2
 H39C H 0.461918 0.764093 0.131047 0.104 Uiso 0.445(12) 1 calc R U P G 2
 H39D H 0.524950 0.762980 0.206346 0.104 Uiso 0.445(12) 1 calc R U P G 2
 C57A C 0.0674(9) 0.7882(6) 0.0371(5) 0.048(3) Uani 0.567(14) 1 d D . P A 2
 H57C H 0.007284 0.755178 0.045170 0.058 Uiso 0.567(14) 1 calc R U P A 2
 H57D H 0.109606 0.753108 -0.004885 0.058 Uiso 0.567(14) 1 calc R U P A 2
 O6A O 0.1287(9) 0.8216(6) 0.1054(5) 0.053(3) Uani 0.567(14) 1 d D . P A 2
 C54A C 0.1902(9) 0.8762(8) 0.0889(7) 0.059(3) Uani 0.567(14) 1 d D U P A 2
 H54C H 0.251814 0.848431 0.061311 0.071 Uiso 0.567(14) 1 calc R U P A 2
 H54D H 0.214145 0.919398 0.135977 0.071 Uiso 0.567(14) 1 calc R U P A 2
 O1A O 0.1295(9) 0.8814(5) 0.2944(7) 0.085(4) Uani 0.610(14) 1 d D U P A 2
 C36A C 0.1101(16) 1.0140(11) 0.3777(8) 0.102(6) Uani 0.610(14) 1 d D U P A 2
 H36C H 0.140353 1.070139 0.386550 0.123 Uiso 0.610(14) 1 calc R U P A 2
 H36D H 0.040023 1.018859 0.400142 0.123 Uiso 0.610(14) 1 calc R U P A 2
 C35A C 0.1714(10) 0.9686(9) 0.4064(7) 0.075(4) Uani 0.610(14) 1 d D U P A 2
 H35C H 0.130066 0.935894 0.431744 0.090 Uiso 0.610(14) 1 calc R U P A 2
 H35D H 0.222294 1.004295 0.443192 0.090 Uiso 0.610(14) 1 calc R U P A 2
 O5A O -0.1199(11) 0.6132(10) 0.3022(6) 0.059(4) Uani 0.397(13) 1 d D . P B 2
 C50A C -0.2012(14) 0.6675(16) 0.3455(10) 0.080(7) Uani 0.397(13) 1 d D . P B
 2
 H50C H -0.268972 0.637433 0.337638 0.096 Uiso 0.397(13) 1 calc R U P B 2
 H50D H -0.207595 0.716796 0.328899 0.096 Uiso 0.397(13) 1 calc R U P B 2
 C51A C -0.169(3) 0.6927(19) 0.4265(10) 0.091(5) Uani 0.397(13) 1 d D U P B 2
 H51C H -0.230572 0.696391 0.459222 0.109 Uiso 0.397(13) 1 calc R U P B 2
 H51D H -0.132446 0.747175 0.441920 0.109 Uiso 0.397(13) 1 calc R U P B 2
 C52A C -0.096(2) 0.6237(16) 0.4322(9) 0.099(9) Uani 0.397(13) 1 d D . P B 2
 H52C H -0.031045 0.647940 0.459479 0.119 Uiso 0.397(13) 1 calc R U P B 2
 H52D H -0.130337 0.588834 0.458963 0.119 Uiso 0.397(13) 1 calc R U P B 2
 C53A C -0.075(2) 0.5740(15) 0.3515(9) 0.089(8) Uani 0.397(13) 1 d D . P B 2
 H53C H 0.001040 0.569775 0.343454 0.107 Uiso 0.397(13) 1 calc R U P B 2
 H53D H -0.104650 0.517288 0.340062 0.107 Uiso 0.397(13) 1 calc R U P B 2
 C46A C -0.1825(16) 0.5232(12) 0.0709(10) 0.056(6) Uani 0.37(3) 1 d D U P C 2
 H46C H -0.119372 0.518535 0.039937 0.068 Uiso 0.37(3) 1 calc R U P C 2
 H46D H -0.193084 0.471121 0.082917 0.068 Uiso 0.37(3) 1 calc R U P C 2
 Cl0A Cl -0.0831(4) 0.7763(3) 0.2338(5) 0.070(2) Uani 0.519(15) 1 d D U P A 1
 Cl0B Cl -0.0684(2) 0.78830(19) 0.1984(3) 0.0376(13) Uani 0.481(15) 1 d D U P A
 2
 Cl4A Cl 0.0557(18) 0.6445(8) 0.0987(5) 0.051(2) Uani 0.51(5) 1 d D . P A 2
 C42A C 0.1025(14) 0.4826(12) 0.1574(16) 0.091(8) Uani 0.448(17) 1 d D . P B
 2
 H42C H 0.143584 0.476773 0.200304 0.109 Uiso 0.448(17) 1 calc R U P B 2
 H42D H 0.141455 0.519798 0.135321 0.109 Uiso 0.448(17) 1 calc R U P B 2
 O3A O 0.0015(11) 0.5169(8) 0.1835(12) 0.076(6) Uani 0.448(17) 1 d D . P B 2
 C44A C -0.0230(19) 0.3682(12) 0.1134(12) 0.083(7) Uani 0.448(17) 1 d D . P B
 2
 H44C H -0.018578 0.318551 0.129618 0.100 Uiso 0.448(17) 1 calc R U P B 2
 H44D H -0.069497 0.356022 0.068513 0.100 Uiso 0.448(17) 1 calc R U P B 2
 C43A C 0.0840(17) 0.3992(12) 0.0984(12) 0.085(6) Uani 0.448(17) 1 d D . P B
 2
 H43C H 0.137937 0.360232 0.102284 0.101 Uiso 0.448(17) 1 calc R U P B 2
 H43D H 0.086101 0.404174 0.046954 0.101 Uiso 0.448(17) 1 calc R U P B 2
 C15A C 0.0964(16) 0.7868(14) 0.5869(15) 0.064(7) Uani 0.38(4) 1 d D U P F 2
 H15D H 0.121345 0.837787 0.578572 0.097 Uiso 0.38(4) 1 calc R U P F 2
 H15E H 0.067928 0.800243 0.638046 0.097 Uiso 0.38(4) 1 calc R U P F 2
 H15F H 0.042124 0.760296 0.549466 0.097 Uiso 0.38(4) 1 calc R U P F 2
 C16A C 0.092(4) 0.666(4) 0.609(3) 0.091(18) Uani 0.20(3) 1 d D U P F 2
 H16D H 0.048368 0.635735 0.565579 0.136 Uiso 0.20(3) 1 calc R U P F 2
 H16E H 0.051315 0.708892 0.645150 0.136 Uiso 0.20(3) 1 calc R U P F 2
 H16F H 0.116700 0.627172 0.634456 0.136 Uiso 0.20(3) 1 calc R U P F 2
 C12A C 0.1934(15) 1.0205(15) 0.6508(12) 0.094(6) Uani 0.86(7) 1 d D U P E 2
 H12D H 0.190401 0.993556 0.595774 0.141 Uiso 0.86(7) 1 calc R U P E 2
 H12E H 0.181109 1.079868 0.662721 0.141 Uiso 0.86(7) 1 calc R U P E 2
 H12F H 0.140019 0.995861 0.674714 0.141 Uiso 0.86(7) 1 calc R U P E 2
 H1A H 0.372(5) 0.935(5) 0.862(4) 0.06(2) Uiso 1 1 d . . . . .
 H1B H 0.363(6) 0.868(5) 0.897(4) 0.06(2) Uiso 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Th1 Cl1 2.7213(15) . ?
 Th1 C4 2.705(5) . ?
 Th1 C2 2.700(6) . ?
 Th1 C1 2.553(6) . ?
 Th1 C6 2.709(8) . ?
 Th1 C7 2.677(7) . ?
 Th1 C8 2.635(6) . ?
 Th1 C9 2.674(7) . ?
 Th1 C6A 2.63(2) . ?
 Th1 C7A 2.60(2) . ?
 Th1 C8A 2.549(19) . ?
 Th1 C9A 2.605(17) . ?
 Si4 C4 1.848(6) . ?
 Si4 C19 1.862(7) . ?
 Si4 C20 1.874(8) . ?
 Si4 C18 1.877(7) . ?
 Si2 C5 1.883(7) . ?
 Si2 C13 1.875(10) . ?
 Si2 C14 1.864(7) . ?
 Si2 C12 1.87(2) . ?
 Si2 C12A 1.863(9) . ?
 Mg2 O4 2.085(5) . ?
 Mg2 Mg1 3.136(3) . ?
 Mg2 Cl4 2.527(5) . ?
 Mg2 Cl2 2.541(4) . ?
 Mg2 O3 2.051(8) . ?
 Mg2 O5 2.094(7) . ?
 Mg2 Cl2A 2.434(4) . ?
 Mg2 O5A 2.139(11) . ?
 Mg2 Cl0A 2.290(6) . ?
 Mg2 Cl0B 2.638(5) . ?
 Mg2 Cl4A 2.478(5) . ?
 Mg2 O3A 2.092(12) . ?
 Si1 C2 1.877(7) . ?
 Si1 C1 1.849(8) . ?
 Si1 C11 1.896(8) . ?
 Si1 C10 1.848(10) . ?
 Si3 C3 1.916(6) . ?
 Si3 C17 1.845(8) . ?
 Si3 C16 1.916(12) . ?
 Si3 C15 1.931(14) . ?
 Si3 C15A 1.857(15) . ?
 Si3 C16A 1.87(2) . ?
 C4 C3 1.566(9) . ?
 C4 C5 1.455(8) . ?
 C3 H3 1.0000 . ?
 C3 C2 1.551(8) . ?
 C5 C2 1.402(10) . ?
 O4 C49 1.448(7) . ?
 O4 C46 1.489(10) . ?
 O4 C46A 1.501(15) . ?
 O2 Mg1 2.071(5) . ?
 O2 C38 1.440(10) . ?
 O2 C41 1.548(12) . ?
 O2 C38A 1.390(15) . ?
 O2 C41A 1.485(15) . ?
 Mg1 Cl4 2.493(5) . ?
 Mg1 Cl2 2.424(4) . ?
 Mg1 O6 2.053(11) . ?
 Mg1 O1 2.082(8) . ?
 Mg1 Cl2A 2.602(6) . ?
 Mg1 O6A 2.137(8) . ?
 Mg1 O1A 2.085(8) . ?
 Mg1 Cl0A 2.674(7) . ?
 Mg1 Cl0B 2.417(4) . ?
 Mg1 Cl4A 2.523(6) . ?
 C1 H1A 0.90(7) . ?
 C1 H1B 0.85(8) . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C56 H56A 0.9900 . ?
 C56 H56B 0.9900 . ?
 C56 H56C 0.9900 . ?
 C56 H56D 0.9900 . ?
 C56 C55 1.461(11) . ?
 C56 C57 1.558(15) . ?
 C56 C57A 1.550(12) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 C55 H55C 0.9900 . ?
 C55 H55D 0.9900 . ?
 C55 C54 1.476(16) . ?
 C55 C54A 1.526(13) . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 H37C 0.9900 . ?
 C37 H37D 0.9900 . ?
 C37 O1 1.362(12) . ?
 C37 C36 1.597(17) . ?
 C37 O1A 1.456(12) . ?
 C37 C36A 1.572(15) . ?
 C45 H45C 0.9900 . ?
 C45 H45D 0.9900 . ?
 C45 H45A 0.9900 . ?
 C45 H45B 0.9900 . ?
 C45 O3 1.434(12) . ?
 C45 C44 1.522(13) . ?
 C45 O3A 1.414(14) . ?
 C45 C44A 1.534(17) . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C49 H49A 0.9900 . ?
 C49 H49B 0.9900 . ?
 C49 C48 1.475(11) . ?
 C47 H47A 0.9900 . ?
 C47 H47B 0.9900 . ?
 C47 H47C 0.9900 . ?
 C47 H47D 0.9900 . ?
 C47 C48 1.497(12) . ?
 C47 C46 1.483(12) . ?
 C47 C46A 1.437(15) . ?
 C34 H34A 0.9900 . ?
 C34 H34B 0.9900 . ?
 C34 H34C 0.9900 . ?
 C34 H34D 0.9900 . ?
 C34 O1 1.434(12) . ?
 C34 C35 1.77(2) . ?
 C34 O1A 1.456(12) . ?
 C34 C35A 1.629(15) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C48 H48A 0.9900 . ?
 C48 H48B 0.9900 . ?
 Si6 C8 1.852(6) . ?
 Si6 C21 1.860(12) . ?
 Si6 C22 1.891(10) . ?
 Si6 C23 1.881(7) . ?
 Si5 C7 1.845(7) . ?
 Si5 C27 1.880(9) . ?
 Si5 C24 1.883(13) . ?
 Si5 C25 1.869(9) . ?
 Si7 C9 1.837(7) . ?
 Si7 C28 1.881(11) . ?
 Si7 C30 1.886(13) . ?
 Si7 C29 1.907(9) . ?
 Si8 C6 1.871(7) . ?
 Si8 C31 1.880(12) . ?
 Si8 C33 1.893(17) . ?
 Si8 C32 1.873(10) . ?
 O3 C42 1.458(13) . ?
 O6 C54 1.327(16) . ?
 O6 C57 1.445(15) . ?
 C6 C7 1.452(10) . ?
 C6 C9 1.468(11) . ?
 C7 C8 1.465(10) . ?
 C8 C9 1.514(10) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 O5 C50 1.469(14) . ?
 O5 C53 1.428(15) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C44 H44A 0.9900 . ?
 C44 H44B 0.9900 . ?
 C44 C43 1.532(18) . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C43 1.507(16) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 C36 1.41(2) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C39 1.298(18) . ?
 C40 C41 1.322(17) . ?
 C46 H46A 0.9900 . ?
 C46 H46B 0.9900 . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C51 1.57(2) . ?
 C52 C53 1.507(14) . ?
 C57 H57A 0.9900 . ?
 C57 H57B 0.9900 . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C50 1.478(16) . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C38 C39 1.740(18) . ?
 C36 H36A 0.9900 . ?
 C36 H36B 0.9900 . ?
 C50 H50A 0.9900 . ?
 C50 H50B 0.9900 . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 Si6A C8A 1.849(13) . ?
 Si6A C21A 1.90(2) . ?
 Si6A C22A 1.87(2) . ?
 Si6A C23A 1.872(16) . ?
 Si5A C7A 1.844(16) . ?
 Si5A C27A 1.91(2) . ?
 Si5A C24A 1.85(2) . ?
 Si5A C25A 1.863(19) . ?
 Si7A C9A 1.845(13) . ?
 Si7A C28A 1.88(2) . ?
 Si7A C30A 1.87(2) . ?
 Si7A C29A 1.907(17) . ?
 Si8A C6A 1.858(16) . ?
 Si8A C31A 1.91(2) . ?
 Si8A C33A 1.89(2) . ?
 Si8A C32A 1.87(2) . ?
 C6A C7A 1.450(18) . ?
 C6A C9A 1.458(18) . ?
 C7A C8A 1.468(18) . ?
 C8A C9A 1.501(18) . ?
 C21A H21D 0.9800 . ?
 C21A H21E 0.9800 . ?
 C21A H21F 0.9800 . ?
 C31A H31D 0.9800 . ?
 C31A H31E 0.9800 . ?
 C31A H31F 0.9800 . ?
 C22A H22D 0.9800 . ?
 C22A H22E 0.9800 . ?
 C22A H22F 0.9800 . ?
 C28A H28D 0.9800 . ?
 C28A H28E 0.9800 . ?
 C28A H28F 0.9800 . ?
 C30A H30D 0.9800 . ?
 C30A H30E 0.9800 . ?
 C30A H30F 0.9800 . ?
 C27A H27D 0.9800 . ?
 C27A H27E 0.9800 . ?
 C27A H27F 0.9800 . ?
 C24A H24D 0.9800 . ?
 C24A H24E 0.9800 . ?
 C24A H24F 0.9800 . ?
 C25A H25D 0.9800 . ?
 C25A H25E 0.9800 . ?
 C25A H25F 0.9800 . ?
 C33A H33D 0.9800 . ?
 C33A H33E 0.9800 . ?
 C33A H33F 0.9800 . ?
 C23A H23D 0.9800 . ?
 C23A H23E 0.9800 . ?
 C23A H23F 0.9800 . ?
 C32A H32D 0.9800 . ?
 C32A H32E 0.9800 . ?
 C32A H32F 0.9800 . ?
 C29A H29D 0.9800 . ?
 C29A H29E 0.9800 . ?
 C29A H29F 0.9800 . ?
 C38A H38C 0.9900 . ?
 C38A H38D 0.9900 . ?
 C38A C39A 1.80(2) . ?
 C41A H41C 0.9900 . ?
 C41A H41D 0.9900 . ?
 C41A C40A 1.360(19) . ?
 C40A H40C 0.9900 . ?
 C40A H40D 0.9900 . ?
 C40A C39A 1.354(19) . ?
 C39A H39C 0.9900 . ?
 C39A H39D 0.9900 . ?
 C57A H57C 0.9900 . ?
 C57A H57D 0.9900 . ?
 C57A O6A 1.440(11) . ?
 O6A C54A 1.321(13) . ?
 C54A H54C 0.9900 . ?
 C54A H54D 0.9900 . ?
 C36A H36C 0.9900 . ?
 C36A H36D 0.9900 . ?
 C36A C35A 1.341(18) . ?
 C35A H35C 0.9900 . ?
 C35A H35D 0.9900 . ?
 O5A C50A 1.473(18) . ?
 O5A C53A 1.426(18) . ?
 C50A H50C 0.9900 . ?
 C50A H50D 0.9900 . ?
 C50A C51A 1.484(19) . ?
 C51A H51C 0.9900 . ?
 C51A H51D 0.9900 . ?
 C51A C52A 1.55(2) . ?
 C52A H52C 0.9900 . ?
 C52A H52D 0.9900 . ?
 C52A C53A 1.499(19) . ?
 C53A H53C 0.9900 . ?
 C53A H53D 0.9900 . ?
 C46A H46C 0.9900 . ?
 C46A H46D 0.9900 . ?
 C42A H42C 0.9900 . ?
 C42A H42D 0.9900 . ?
 C42A O3A 1.458(16) . ?
 C42A C43A 1.50(2) . ?
 C44A H44C 0.9900 . ?
 C44A H44D 0.9900 . ?
 C44A C43A 1.53(2) . ?
 C43A H43C 0.9900 . ?
 C43A H43D 0.9900 . ?
 C15A H15D 0.9800 . ?
 C15A H15E 0.9800 . ?
 C15A H15F 0.9800 . ?
 C16A H16D 0.9800 . ?
 C16A H16E 0.9800 . ?
 C16A H16F 0.9800 . ?
 C12A H12D 0.9800 . ?
 C12A H12E 0.9800 . ?
 C12A H12F 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C4 Th1 Cl1 92.70(13) . . ?
 C4 Th1 C6 154.95(19) . . ?
 C2 Th1 Cl1 111.37(16) . . ?
 C2 Th1 C4 46.72(18) . . ?
 C2 Th1 C6 144.1(3) . . ?
 C1 Th1 Cl1 100.06(19) . . ?
 C1 Th1 C4 111.0(2) . . ?
 C1 Th1 C2 65.8(2) . . ?
 C1 Th1 C6 89.5(3) . . ?
 C1 Th1 C7 120.7(3) . . ?
 C1 Th1 C8 120.5(3) . . ?
 C1 Th1 C9 87.6(3) . . ?
 C1 Th1 C6A 98.3(5) . . ?
 C1 Th1 C7A 126.0(4) . . ?
 C1 Th1 C9A 79.7(4) . . ?
 C6 Th1 Cl1 97.8(2) . . ?
 C7 Th1 Cl1 89.50(17) . . ?
 C7 Th1 C4 126.9(2) . . ?
 C7 Th1 C2 157.4(2) . . ?
 C7 Th1 C6 31.3(2) . . ?
 C8 Th1 Cl1 119.18(18) . . ?
 C8 Th1 C4 109.76(18) . . ?
 C8 Th1 C2 125.4(2) . . ?
 C8 Th1 C6 45.5(2) . . ?
 C8 Th1 C7 32.0(2) . . ?
 C8 Th1 C9 33.1(2) . . ?
 C9 Th1 Cl1 129.20(16) . . ?
 C9 Th1 C4 131.3(2) . . ?
 C9 Th1 C2 117.4(2) . . ?
 C9 Th1 C6 31.6(2) . . ?
 C9 Th1 C7 46.3(2) . . ?
 C6A Th1 Cl1 89.1(4) . . ?
 C6A Th1 C4 149.8(5) . . ?
 C6A Th1 C2 155.4(5) . . ?
 C7A Th1 Cl1 98.6(4) . . ?
 C7A Th1 C4 118.2(4) . . ?
 C7A Th1 C2 145.7(5) . . ?
 C7A Th1 C6A 32.2(5) . . ?
 C8A Th1 Cl1 131.1(4) . . ?
 C8A Th1 C4 114.3(4) . . ?
 C8A Th1 C2 116.9(4) . . ?
 C8A Th1 C1 106.3(5) . . ?
 C8A Th1 C6A 47.3(5) . . ?
 C8A Th1 C7A 33.1(5) . . ?
 C8A Th1 C9A 33.8(4) . . ?
 C9A Th1 Cl1 118.3(4) . . ?
 C9A Th1 C4 145.6(5) . . ?
 C9A Th1 C2 123.3(4) . . ?
 C9A Th1 C6A 32.3(4) . . ?
 C9A Th1 C7A 47.0(5) . . ?
 C4 Si4 C19 110.7(3) . . ?
 C4 Si4 C20 112.1(3) . . ?
 C4 Si4 C18 112.4(3) . . ?
 C19 Si4 C20 105.9(4) . . ?
 C19 Si4 C18 108.7(4) . . ?
 C20 Si4 C18 106.7(4) . . ?
 C13 Si2 C5 114.0(3) . . ?
 C14 Si2 C5 112.7(3) . . ?
 C14 Si2 C13 105.5(4) . . ?
 C14 Si2 C12 104(3) . . ?
 C12 Si2 C5 98(2) . . ?
 C12 Si2 C13 123(3) . . ?
 C12A Si2 C5 107.2(9) . . ?
 C12A Si2 C13 106.7(12) . . ?
 C12A Si2 C14 110.6(6) . . ?
 O4 Mg2 Mg1 126.68(16) . . ?
 O4 Mg2 Cl4 99.2(4) . . ?
 O4 Mg2 Cl2 168.8(3) . . ?
 O4 Mg2 O5 88.3(3) . . ?
 O4 Mg2 Cl2A 173.9(4) . . ?
 O4 Mg2 O5A 89.6(4) . . ?
 O4 Mg2 Cl0A 93.38(19) . . ?
 O4 Mg2 Cl0B 89.74(17) . . ?
 O4 Mg2 Cl4A 89.5(5) . . ?
 O4 Mg2 O3A 86.9(5) . . ?
 Cl4 Mg2 Mg1 50.85(12) . . ?
 Cl4 Mg2 Cl2 85.1(4) . . ?
 Cl2 Mg2 Mg1 49.20(10) . . ?
 O3 Mg2 O4 92.1(3) . . ?
 O3 Mg2 Mg1 125.4(3) . . ?
 O3 Mg2 Cl4 90.8(4) . . ?
 O3 Mg2 Cl2 98.3(4) . . ?
 O3 Mg2 O5 92.7(5) . . ?
 O3 Mg2 Cl0A 170.0(4) . . ?
 O5 Mg2 Mg1 121.4(3) . . ?
 O5 Mg2 Cl4 171.6(4) . . ?
 O5 Mg2 Cl2 86.9(3) . . ?
 O5 Mg2 Cl0A 79.2(4) . . ?
 Cl2A Mg2 Mg1 53.92(15) . . ?
 Cl2A Mg2 Cl0B 94.0(3) . . ?
 Cl2A Mg2 Cl4A 87.0(5) . . ?
 O5A Mg2 Mg1 135.2(4) . . ?
 O5A Mg2 Cl2A 93.0(4) . . ?
 O5A Mg2 Cl0B 117.6(5) . . ?
 O5A Mg2 Cl4A 169.4(7) . . ?
 Cl0A Mg2 Mg1 56.50(19) . . ?
 Cl0A Mg2 Cl4 96.6(4) . . ?
 Cl0A Mg2 Cl2 75.7(2) . . ?
 Cl0B Mg2 Mg1 48.55(9) . . ?
 Cl4A Mg2 Mg1 51.81(15) . . ?
 Cl4A Mg2 Cl0B 72.9(5) . . ?
 O3A Mg2 Mg1 119.8(4) . . ?
 O3A Mg2 Cl2A 87.9(6) . . ?
 O3A Mg2 O5A 82.8(7) . . ?
 O3A Mg2 Cl0B 159.3(5) . . ?
 O3A Mg2 Cl4A 86.6(7) . . ?
 C2 Si1 Th1 53.51(18) . . ?
 C2 Si1 C11 110.9(4) . . ?
 C1 Si1 Th1 48.89(19) . . ?
 C1 Si1 C2 100.2(3) . . ?
 C1 Si1 C11 119.1(4) . . ?
 C11 Si1 Th1 143.6(4) . . ?
 C10 Si1 Th1 111.6(3) . . ?
 C10 Si1 C2 109.5(4) . . ?
 C10 Si1 C1 112.5(5) . . ?
 C10 Si1 C11 104.6(5) . . ?
 C3 Si3 C16 105.9(5) . . ?
 C3 Si3 C15 108.0(6) . . ?
 C17 Si3 C3 113.8(3) . . ?
 C17 Si3 C16 103.0(5) . . ?
 C17 Si3 C15 100.5(8) . . ?
 C17 Si3 C15A 119.2(8) . . ?
 C17 Si3 C16A 110.0(19) . . ?
 C16 Si3 C15 125.7(11) . . ?
 C15A Si3 C3 112.6(7) . . ?
 C15A Si3 C16A 74(2) . . ?
 C16A Si3 C3 122.3(18) . . ?
 Si4 C4 Th1 127.1(2) . . ?
 C3 C4 Th1 75.6(3) . . ?
 C3 C4 Si4 133.4(4) . . ?
 C5 C4 Th1 78.1(3) . . ?
 C5 C4 Si4 133.9(5) . . ?
 C5 C4 C3 86.2(5) . . ?
 Th1 C3 H3 60.7 . . ?
 Si3 C3 Th1 172.4(3) . . ?
 Si3 C3 H3 114.2 . . ?
 C4 C3 Th1 71.2(3) . . ?
 C4 C3 Si3 116.4(4) . . ?
 C4 C3 H3 114.2 . . ?
 C2 C3 Th1 71.1(3) . . ?
 C2 C3 Si3 107.9(4) . . ?
 C2 C3 C4 86.9(5) . . ?
 C2 C3 H3 114.2 . . ?
 Si2 C5 Th1 124.1(3) . . ?
 C4 C5 Th1 71.3(3) . . ?
 C4 C5 Si2 134.6(5) . . ?
 C2 C5 Th1 71.5(3) . . ?
 C2 C5 Si2 127.8(4) . . ?
 C2 C5 C4 97.2(5) . . ?
 C49 O4 Mg2 123.3(4) . . ?
 C49 O4 C46 104.9(6) . . ?
 C49 O4 C46A 108.0(8) . . ?
 C46 O4 Mg2 120.6(5) . . ?
 C46A O4 Mg2 128.7(7) . . ?
 C38 O2 Mg1 134.4(6) . . ?
 C38 O2 C41 104.5(7) . . ?
 C41 O2 Mg1 121.1(6) . . ?
 C38A O2 Mg1 125.6(8) . . ?
 C38A O2 C41A 111.2(11) . . ?
 C41A O2 Mg1 121.7(7) . . ?
 O2 Mg1 Mg2 122.28(16) . . ?
 O2 Mg1 Cl4 88.1(4) . . ?
 O2 Mg1 Cl2 93.6(2) . . ?
 O2 Mg1 O1 83.5(3) . . ?
 O2 Mg1 Cl2A 84.6(2) . . ?
 O2 Mg1 O6A 88.7(4) . . ?
 O2 Mg1 O1A 95.2(3) . . ?
 O2 Mg1 Cl0A 164.4(3) . . ?
 O2 Mg1 Cl0B 174.8(2) . . ?
 O2 Mg1 Cl4A 98.8(6) . . ?
 Cl4 Mg1 Mg2 51.83(13) . . ?
 Cl4 Mg1 Cl0A 88.2(3) . . ?
 Cl2 Mg1 Mg2 52.51(10) . . ?
 Cl2 Mg1 Cl4 88.4(3) . . ?
 Cl2 Mg1 Cl0A 71.1(3) . . ?
 O6 Mg1 Mg2 123.5(4) . . ?
 O6 Mg1 O2 102.3(5) . . ?
 O6 Mg1 Cl4 102.6(6) . . ?
 O6 Mg1 Cl2 160.8(6) . . ?
 O6 Mg1 O1 75.9(5) . . ?
 O6 Mg1 Cl0A 93.3(5) . . ?
 O1 Mg1 Mg2 136.5(3) . . ?
 O1 Mg1 Cl4 170.9(4) . . ?
 O1 Mg1 Cl2 95.7(3) . . ?
 O1 Mg1 Cl0A 100.8(3) . . ?
 Cl2A Mg1 Mg2 49.14(11) . . ?
 O6A Mg1 Mg2 124.9(3) . . ?
 O6A Mg1 Cl2A 163.2(4) . . ?
 O6A Mg1 Cl0B 90.0(4) . . ?
 O6A Mg1 Cl4A 83.3(4) . . ?
 O1A Mg1 Mg2 115.1(4) . . ?
 O1A Mg1 Cl2A 91.5(5) . . ?
 O1A Mg1 O6A 104.4(5) . . ?
 O1A Mg1 Cl0B 90.0(3) . . ?
 O1A Mg1 Cl4A 164.2(5) . . ?
 Cl0A Mg1 Mg2 45.57(14) . . ?
 Cl0B Mg1 Mg2 54.91(12) . . ?
 Cl0B Mg1 Cl2A 95.3(2) . . ?
 Cl0B Mg1 Cl4A 76.1(6) . . ?
 Cl4A Mg1 Mg2 50.53(13) . . ?
 Cl4A Mg1 Cl2A 82.6(5) . . ?
 Si1 C2 Th1 92.5(2) . . ?
 C3 C2 Th1 75.9(3) . . ?
 C3 C2 Si1 134.1(5) . . ?
 C5 C2 Th1 79.0(3) . . ?
 C5 C2 Si1 133.4(5) . . ?
 C5 C2 C3 88.6(5) . . ?
 Th1 C1 H1A 89(4) . . ?
 Th1 C1 H1B 113(5) . . ?
 Si1 C1 Th1 98.1(3) . . ?
 Si1 C1 H1A 107(5) . . ?
 Si1 C1 H1B 124(5) . . ?
 H1A C1 H1B 118(7) . . ?
 Si4 C19 H19A 109.5 . . ?
 Si4 C19 H19B 109.5 . . ?
 Si4 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 H56A C56 H56B 108.7 . . ?
 H56C C56 H56D 109.8 . . ?
 C55 C56 H56A 110.5 . . ?
 C55 C56 H56B 110.5 . . ?
 C55 C56 H56C 112.1 . . ?
 C55 C56 H56D 112.1 . . ?
 C55 C56 C57 106.1(8) . . ?
 C55 C56 C57A 98.2(7) . . ?
 C57 C56 H56A 110.5 . . ?
 C57 C56 H56B 110.5 . . ?
 C57A C56 H56C 112.1 . . ?
 C57A C56 H56D 112.1 . . ?
 Si4 C20 H20A 109.5 . . ?
 Si4 C20 H20B 109.5 . . ?
 Si4 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C56 C55 H55A 111.8 . . ?
 C56 C55 H55B 111.8 . . ?
 C56 C55 H55C 110.6 . . ?
 C56 C55 H55D 110.6 . . ?
 C56 C55 C54 99.9(9) . . ?
 C56 C55 C54A 105.6(8) . . ?
 H55A C55 H55B 109.5 . . ?
 H55C C55 H55D 108.8 . . ?
 C54 C55 H55A 111.8 . . ?
 C54 C55 H55B 111.8 . . ?
 C54A C55 H55C 110.6 . . ?
 C54A C55 H55D 110.6 . . ?
 Si1 C11 H11A 109.5 . . ?
 Si1 C11 H11B 109.5 . . ?
 Si1 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 Si3 C17 H17A 109.5 . . ?
 Si3 C17 H17B 109.5 . . ?
 Si3 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 Si2 C13 H13A 109.5 . . ?
 Si2 C13 H13B 109.5 . . ?
 Si2 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 Si1 C10 H10A 109.5 . . ?
 Si1 C10 H10B 109.5 . . ?
 Si1 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 H37A C37 H37B 108.7 . . ?
 H37C C37 H37D 109.6 . . ?
 O1 C37 H37A 110.5 . . ?
 O1 C37 H37B 110.5 . . ?
 O1 C37 C36 106.1(9) . . ?
 C36 C37 H37A 110.5 . . ?
 C36 C37 H37B 110.5 . . ?
 O1A C37 H37C 111.9 . . ?
 O1A C37 H37D 111.9 . . ?
 O1A C37 C36A 99.5(9) . . ?
 C36A C37 H37C 111.9 . . ?
 C36A C37 H37D 111.9 . . ?
 H45C C45 H45D 107.8 . . ?
 H45A C45 H45B 109.1 . . ?
 O3 C45 H45A 111.1 . . ?
 O3 C45 H45B 111.1 . . ?
 O3 C45 C44 103.2(9) . . ?
 C44 C45 H45A 111.1 . . ?
 C44 C45 H45B 111.1 . . ?
 O3A C45 H45C 109.0 . . ?
 O3A C45 H45D 109.0 . . ?
 O3A C45 C44A 113.1(12) . . ?
 C44A C45 H45C 109.0 . . ?
 C44A C45 H45D 109.0 . . ?
 Si2 C14 H14A 109.5 . . ?
 Si2 C14 H14B 109.5 . . ?
 Si2 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 O4 C49 H49A 110.4 . . ?
 O4 C49 H49B 110.4 . . ?
 O4 C49 C48 106.6(6) . . ?
 H49A C49 H49B 108.6 . . ?
 C48 C49 H49A 110.4 . . ?
 C48 C49 H49B 110.4 . . ?
 H47A C47 H47B 109.6 . . ?
 H47C C47 H47D 108.2 . . ?
 C48 C47 H47A 111.9 . . ?
 C48 C47 H47B 111.9 . . ?
 C48 C47 H47C 109.8 . . ?
 C48 C47 H47D 109.8 . . ?
 C46 C47 H47A 111.9 . . ?
 C46 C47 H47B 111.9 . . ?
 C46 C47 C48 99.6(8) . . ?
 C46A C47 H47C 109.8 . . ?
 C46A C47 H47D 109.8 . . ?
 C46A C47 C48 109.5(9) . . ?
 H34A C34 H34B 111.4 . . ?
 H34C C34 H34D 110.8 . . ?
 O1 C34 H34A 114.3 . . ?
 O1 C34 H34B 114.3 . . ?
 O1 C34 C35 86.3(10) . . ?
 C35 C34 H34A 114.3 . . ?
 C35 C34 H34B 114.3 . . ?
 O1A C34 H34C 113.5 . . ?
 O1A C34 H34D 113.5 . . ?
 O1A C34 C35A 90.5(8) . . ?
 C35A C34 H34C 113.5 . . ?
 C35A C34 H34D 113.5 . . ?
 Si4 C18 H18A 109.5 . . ?
 Si4 C18 H18B 109.5 . . ?
 Si4 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C49 C48 C47 106.1(7) . . ?
 C49 C48 H48A 110.5 . . ?
 C49 C48 H48B 110.5 . . ?
 C47 C48 H48A 110.5 . . ?
 C47 C48 H48B 110.5 . . ?
 H48A C48 H48B 108.7 . . ?
 Mg1 Cl4 Mg2 77.31(14) . . ?
 C8 Si6 C21 113.5(5) . . ?
 C8 Si6 C22 113.5(4) . . ?
 C8 Si6 C23 111.1(3) . . ?
 C21 Si6 C22 104.2(5) . . ?
 C21 Si6 C23 108.9(6) . . ?
 C23 Si6 C22 105.1(4) . . ?
 C7 Si5 C27 111.7(4) . . ?
 C7 Si5 C24 112.4(5) . . ?
 C7 Si5 C25 113.9(4) . . ?
 C27 Si5 C24 107.9(6) . . ?
 C25 Si5 C27 104.4(4) . . ?
 C25 Si5 C24 106.0(6) . . ?
 C9 Si7 C28 114.4(4) . . ?
 C9 Si7 C30 117.0(5) . . ?
 C9 Si7 C29 109.7(4) . . ?
 C28 Si7 C30 103.8(5) . . ?
 C28 Si7 C29 105.2(5) . . ?
 C30 Si7 C29 105.8(5) . . ?
 Mg1 Cl2 Mg2 78.29(10) . . ?
 C6 Si8 C31 109.0(6) . . ?
 C6 Si8 C33 111.8(6) . . ?
 C6 Si8 C32 114.1(4) . . ?
 C31 Si8 C33 111.9(7) . . ?
 C32 Si8 C31 105.0(6) . . ?
 C32 Si8 C33 104.8(7) . . ?
 C45 O3 Mg2 132.4(7) . . ?
 C45 O3 C42 105.7(8) . . ?
 C42 O3 Mg2 118.0(7) . . ?
 C54 O6 Mg1 135.1(11) . . ?
 C54 O6 C57 102.7(12) . . ?
 C57 O6 Mg1 121.7(10) . . ?
 Si8 C6 Th1 121.2(4) . . ?
 C7 C6 Th1 73.1(4) . . ?
 C7 C6 Si8 131.9(7) . . ?
 C7 C6 C9 92.2(6) . . ?
 C9 C6 Th1 72.9(4) . . ?
 C9 C6 Si8 135.2(7) . . ?
 C37 O1 Mg1 127.7(7) . . ?
 C37 O1 C34 98.9(8) . . ?
 C34 O1 Mg1 121.8(6) . . ?
 Si5 C7 Th1 121.1(4) . . ?
 C6 C7 Th1 75.6(4) . . ?
 C6 C7 Si5 135.8(7) . . ?
 C6 C7 C8 90.2(6) . . ?
 C8 C7 Th1 72.4(4) . . ?
 C8 C7 Si5 132.8(6) . . ?
 Si6 C8 Th1 136.5(3) . . ?
 C7 C8 Th1 75.6(4) . . ?
 C7 C8 Si6 131.0(6) . . ?
 C7 C8 C9 89.9(5) . . ?
 C9 C8 Th1 74.8(4) . . ?
 C9 C8 Si6 128.5(6) . . ?
 Si7 C9 Th1 138.1(3) . . ?
 C6 C9 Th1 75.5(4) . . ?
 C6 C9 Si7 128.8(6) . . ?
 C6 C9 C8 87.7(6) . . ?
 C8 C9 Th1 72.0(4) . . ?
 C8 C9 Si7 132.6(6) . . ?
 Si6 C21 H21A 109.5 . . ?
 Si6 C21 H21B 109.5 . . ?
 Si6 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 Si8 C31 H31A 109.5 . . ?
 Si8 C31 H31B 109.5 . . ?
 Si8 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 C50 O5 Mg2 125.0(8) . . ?
 C53 O5 Mg2 118.6(7) . . ?
 C53 O5 C50 110.1(8) . . ?
 Si6 C22 H22A 109.5 . . ?
 Si6 C22 H22B 109.5 . . ?
 Si6 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 Si7 C28 H28A 109.5 . . ?
 Si7 C28 H28B 109.5 . . ?
 Si7 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 Si7 C30 H30A 109.5 . . ?
 Si7 C30 H30B 109.5 . . ?
 Si7 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 Si5 C27 H27A 109.5 . . ?
 Si5 C27 H27B 109.5 . . ?
 Si5 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 Si5 C24 H24A 109.5 . . ?
 Si5 C24 H24B 109.5 . . ?
 Si5 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 Si5 C25 H25A 109.5 . . ?
 Si5 C25 H25B 109.5 . . ?
 Si5 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 Si8 C33 H33A 109.5 . . ?
 Si8 C33 H33B 109.5 . . ?
 Si8 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 Si6 C23 H23A 109.5 . . ?
 Si6 C23 H23B 109.5 . . ?
 Si6 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 Si8 C32 H32A 109.5 . . ?
 Si8 C32 H32B 109.5 . . ?
 Si8 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 Si7 C29 H29A 109.5 . . ?
 Si7 C29 H29B 109.5 . . ?
 Si7 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 Si2 C12 H12A 109.5 . . ?
 Si2 C12 H12B 109.5 . . ?
 Si2 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C45 C44 H44A 110.9 . . ?
 C45 C44 H44B 110.9 . . ?
 C45 C44 C43 104.1(11) . . ?
 H44A C44 H44B 109.0 . . ?
 C43 C44 H44A 110.9 . . ?
 C43 C44 H44B 110.9 . . ?
 O3 C42 H42A 111.3 . . ?
 O3 C42 H42B 111.3 . . ?
 O3 C42 C43 102.5(9) . . ?
 H42A C42 H42B 109.2 . . ?
 C43 C42 H42A 111.3 . . ?
 C43 C42 H42B 111.3 . . ?
 Si3 C16 H16A 109.5 . . ?
 Si3 C16 H16B 109.5 . . ?
 Si3 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C44 C43 H43A 110.6 . . ?
 C44 C43 H43B 110.6 . . ?
 C42 C43 C44 105.5(9) . . ?
 C42 C43 H43A 110.6 . . ?
 C42 C43 H43B 110.6 . . ?
 H43A C43 H43B 108.8 . . ?
 C55 C54 H54A 108.3 . . ?
 C55 C54 H54B 108.3 . . ?
 O6 C54 C55 115.8(14) . . ?
 O6 C54 H54A 108.3 . . ?
 O6 C54 H54B 108.3 . . ?
 H54A C54 H54B 107.4 . . ?
 Si3 C15 H15A 109.5 . . ?
 Si3 C15 H15B 109.5 . . ?
 Si3 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C34 C35 H35A 113.1 . . ?
 C34 C35 H35B 113.1 . . ?
 H35A C35 H35B 110.4 . . ?
 C36 C35 C34 93.3(13) . . ?
 C36 C35 H35A 113.1 . . ?
 C36 C35 H35B 113.1 . . ?
 H40A C40 H40B 107.5 . . ?
 C39 C40 H40A 108.4 . . ?
 C39 C40 H40B 108.4 . . ?
 C39 C40 C41 115.3(15) . . ?
 C41 C40 H40A 108.4 . . ?
 C41 C40 H40B 108.4 . . ?
 O4 C46 H46A 111.1 . . ?
 O4 C46 H46B 111.1 . . ?
 C47 C46 O4 103.4(7) . . ?
 C47 C46 H46A 111.1 . . ?
 C47 C46 H46B 111.1 . . ?
 H46A C46 H46B 109.1 . . ?
 H52A C52 H52B 109.5 . . ?
 C51 C52 H52A 111.8 . . ?
 C51 C52 H52B 111.8 . . ?
 C53 C52 H52A 111.8 . . ?
 C53 C52 H52B 111.8 . . ?
 C53 C52 C51 99.9(10) . . ?
 C56 C57 H57A 111.4 . . ?
 C56 C57 H57B 111.4 . . ?
 O6 C57 C56 102.1(10) . . ?
 O6 C57 H57A 111.4 . . ?
 O6 C57 H57B 111.4 . . ?
 H57A C57 H57B 109.2 . . ?
 C52 C51 H51A 111.1 . . ?
 C52 C51 H51B 111.1 . . ?
 H51A C51 H51B 109.1 . . ?
 C50 C51 C52 103.2(12) . . ?
 C50 C51 H51A 111.1 . . ?
 C50 C51 H51B 111.1 . . ?
 O2 C38 H38A 112.1 . . ?
 O2 C38 H38B 112.1 . . ?
 O2 C38 C39 98.5(9) . . ?
 H38A C38 H38B 109.7 . . ?
 C39 C38 H38A 112.1 . . ?
 C39 C38 H38B 112.1 . . ?
 C37 C36 H36A 112.0 . . ?
 C37 C36 H36B 112.0 . . ?
 C35 C36 C37 99.1(12) . . ?
 C35 C36 H36A 112.0 . . ?
 C35 C36 H36B 112.0 . . ?
 H36A C36 H36B 109.6 . . ?
 O5 C50 C51 104.9(11) . . ?
 O5 C50 H50A 110.8 . . ?
 O5 C50 H50B 110.8 . . ?
 C51 C50 H50A 110.8 . . ?
 C51 C50 H50B 110.8 . . ?
 H50A C50 H50B 108.8 . . ?
 C40 C39 C38 101.4(13) . . ?
 C40 C39 H39A 111.5 . . ?
 C40 C39 H39B 111.5 . . ?
 C38 C39 H39A 111.5 . . ?
 C38 C39 H39B 111.5 . . ?
 H39A C39 H39B 109.3 . . ?
 O2 C41 H41A 109.9 . . ?
 O2 C41 H41B 109.9 . . ?
 C40 C41 O2 109.1(11) . . ?
 C40 C41 H41A 109.9 . . ?
 C40 C41 H41B 109.9 . . ?
 H41A C41 H41B 108.3 . . ?
 O5 C53 C52 106.4(10) . . ?
 O5 C53 H53A 110.4 . . ?
 O5 C53 H53B 110.4 . . ?
 C52 C53 H53A 110.4 . . ?
 C52 C53 H53B 110.4 . . ?
 H53A C53 H53B 108.6 . . ?
 C8A Si6A C21A 113.3(12) . . ?
 C8A Si6A C22A 116.8(16) . . ?
 C8A Si6A C23A 107.8(12) . . ?
 C22A Si6A C21A 102.3(16) . . ?
 C22A Si6A C23A 111.0(17) . . ?
 C23A Si6A C21A 105.0(12) . . ?
 C7A Si5A C27A 108.7(14) . . ?
 C7A Si5A C24A 114.3(13) . . ?
 C7A Si5A C25A 115.7(16) . . ?
 C24A Si5A C27A 106.5(16) . . ?
 C24A Si5A C25A 107.2(19) . . ?
 C25A Si5A C27A 103.5(15) . . ?
 C9A Si7A C28A 115.1(14) . . ?
 C9A Si7A C30A 115.8(13) . . ?
 C9A Si7A C29A 106.8(11) . . ?
 C28A Si7A C29A 105.4(14) . . ?
 C30A Si7A C28A 104.5(15) . . ?
 C30A Si7A C29A 108.6(14) . . ?
 C6A Si8A C31A 106.5(13) . . ?
 C6A Si8A C33A 113.6(11) . . ?
 C6A Si8A C32A 116.9(18) . . ?
 C33A Si8A C31A 110.6(16) . . ?
 C32A Si8A C31A 102.6(17) . . ?
 C32A Si8A C33A 106(2) . . ?
 Si8A C6A Th1 122.6(12) . . ?
 C7A C6A Th1 72.9(13) . . ?
 C7A C6A Si8A 137.8(16) . . ?
 C7A C6A C9A 91.2(12) . . ?
 C9A C6A Th1 72.8(11) . . ?
 C9A C6A Si8A 130.0(15) . . ?
 Si5A C7A Th1 128.0(11) . . ?
 C6A C7A Th1 74.9(13) . . ?
 C6A C7A Si5A 131.1(16) . . ?
 C6A C7A C8A 90.8(12) . . ?
 C8A C7A Th1 71.4(11) . . ?
 C8A C7A Si5A 135.0(15) . . ?
 Si6A C8A Th1 133.5(11) . . ?
 C7A C8A Th1 75.5(11) . . ?
 C7A C8A Si6A 131.7(15) . . ?
 C7A C8A C9A 88.8(11) . . ?
 C9A C8A Th1 75.1(10) . . ?
 C9A C8A Si6A 130.7(14) . . ?
 Si7A C9A Th1 131.4(10) . . ?
 C6A C9A Th1 74.8(12) . . ?
 C6A C9A Si7A 132.9(15) . . ?
 C6A C9A C8A 89.2(11) . . ?
 C8A C9A Th1 71.0(10) . . ?
 C8A C9A Si7A 132.9(14) . . ?
 Si6A C21A H21D 109.5 . . ?
 Si6A C21A H21E 109.5 . . ?
 Si6A C21A H21F 109.5 . . ?
 H21D C21A H21E 109.5 . . ?
 H21D C21A H21F 109.5 . . ?
 H21E C21A H21F 109.5 . . ?
 Si8A C31A H31D 109.5 . . ?
 Si8A C31A H31E 109.5 . . ?
 Si8A C31A H31F 109.5 . . ?
 H31D C31A H31E 109.5 . . ?
 H31D C31A H31F 109.5 . . ?
 H31E C31A H31F 109.5 . . ?
 Si6A C22A H22D 109.5 . . ?
 Si6A C22A H22E 109.5 . . ?
 Si6A C22A H22F 109.5 . . ?
 H22D C22A H22E 109.5 . . ?
 H22D C22A H22F 109.5 . . ?
 H22E C22A H22F 109.5 . . ?
 Si7A C28A H28D 109.5 . . ?
 Si7A C28A H28E 109.5 . . ?
 Si7A C28A H28F 109.5 . . ?
 H28D C28A H28E 109.5 . . ?
 H28D C28A H28F 109.5 . . ?
 H28E C28A H28F 109.5 . . ?
 Si7A C30A H30D 109.5 . . ?
 Si7A C30A H30E 109.5 . . ?
 Si7A C30A H30F 109.5 . . ?
 H30D C30A H30E 109.5 . . ?
 H30D C30A H30F 109.5 . . ?
 H30E C30A H30F 109.5 . . ?
 Si5A C27A H27D 109.5 . . ?
 Si5A C27A H27E 109.5 . . ?
 Si5A C27A H27F 109.5 . . ?
 H27D C27A H27E 109.5 . . ?
 H27D C27A H27F 109.5 . . ?
 H27E C27A H27F 109.5 . . ?
 Si5A C24A H24D 109.5 . . ?
 Si5A C24A H24E 109.5 . . ?
 Si5A C24A H24F 109.5 . . ?
 H24D C24A H24E 109.5 . . ?
 H24D C24A H24F 109.5 . . ?
 H24E C24A H24F 109.5 . . ?
 Si5A C25A H25D 109.5 . . ?
 Si5A C25A H25E 109.5 . . ?
 Si5A C25A H25F 109.5 . . ?
 H25D C25A H25E 109.5 . . ?
 H25D C25A H25F 109.5 . . ?
 H25E C25A H25F 109.5 . . ?
 Si8A C33A H33D 109.5 . . ?
 Si8A C33A H33E 109.5 . . ?
 Si8A C33A H33F 109.5 . . ?
 H33D C33A H33E 109.5 . . ?
 H33D C33A H33F 109.5 . . ?
 H33E C33A H33F 109.5 . . ?
 Si6A C23A H23D 109.5 . . ?
 Si6A C23A H23E 109.5 . . ?
 Si6A C23A H23F 109.5 . . ?
 H23D C23A H23E 109.5 . . ?
 H23D C23A H23F 109.5 . . ?
 H23E C23A H23F 109.5 . . ?
 Si8A C32A H32D 109.5 . . ?
 Si8A C32A H32E 109.5 . . ?
 Si8A C32A H32F 109.5 . . ?
 H32D C32A H32E 109.5 . . ?
 H32D C32A H32F 109.5 . . ?
 H32E C32A H32F 109.5 . . ?
 Si7A C29A H29D 109.5 . . ?
 Si7A C29A H29E 109.5 . . ?
 Si7A C29A H29F 109.5 . . ?
 H29D C29A H29E 109.5 . . ?
 H29D C29A H29F 109.5 . . ?
 H29E C29A H29F 109.5 . . ?
 Mg2 Cl2A Mg1 76.94(13) . . ?
 O2 C38A H38C 113.0 . . ?
 O2 C38A H38D 113.0 . . ?
 O2 C38A C39A 93.3(12) . . ?
 H38C C38A H38D 110.4 . . ?
 C39A C38A H38C 113.0 . . ?
 C39A C38A H38D 113.0 . . ?
 O2 C41A H41C 110.7 . . ?
 O2 C41A H41D 110.7 . . ?
 H41C C41A H41D 108.8 . . ?
 C40A C41A O2 105.2(12) . . ?
 C40A C41A H41C 110.7 . . ?
 C40A C41A H41D 110.7 . . ?
 C41A C40A H40C 110.5 . . ?
 C41A C40A H40D 110.5 . . ?
 H40C C40A H40D 108.6 . . ?
 C39A C40A C41A 106.4(17) . . ?
 C39A C40A H40C 110.5 . . ?
 C39A C40A H40D 110.5 . . ?
 C38A C39A H39C 112.8 . . ?
 C38A C39A H39D 112.8 . . ?
 C40A C39A C38A 94.9(13) . . ?
 C40A C39A H39C 112.8 . . ?
 C40A C39A H39D 112.8 . . ?
 H39C C39A H39D 110.2 . . ?
 C56 C57A H57C 111.2 . . ?
 C56 C57A H57D 111.2 . . ?
 H57C C57A H57D 109.1 . . ?
 O6A C57A C56 103.0(7) . . ?
 O6A C57A H57C 111.2 . . ?
 O6A C57A H57D 111.2 . . ?
 C57A O6A Mg1 123.1(7) . . ?
 C54A O6A Mg1 134.2(7) . . ?
 C54A O6A C57A 102.5(8) . . ?
 C55 C54A H54C 110.1 . . ?
 C55 C54A H54D 110.1 . . ?
 O6A C54A C55 108.0(9) . . ?
 O6A C54A H54C 110.1 . . ?
 O6A C54A H54D 110.1 . . ?
 H54C C54A H54D 108.4 . . ?
 C37 O1A Mg1 121.8(8) . . ?
 C37 O1A C34 93.8(8) . . ?
 C34 O1A Mg1 120.4(7) . . ?
 C37 C36A H36C 111.1 . . ?
 C37 C36A H36D 111.1 . . ?
 H36C C36A H36D 109.1 . . ?
 C35A C36A C37 103.1(11) . . ?
 C35A C36A H36C 111.1 . . ?
 C35A C36A H36D 111.1 . . ?
 C34 C35A H35C 111.1 . . ?
 C34 C35A H35D 111.1 . . ?
 C36A C35A C34 103.4(11) . . ?
 C36A C35A H35C 111.1 . . ?
 C36A C35A H35D 111.1 . . ?
 H35C C35A H35D 109.1 . . ?
 C50A O5A Mg2 120.8(12) . . ?
 C53A O5A Mg2 125.8(12) . . ?
 C53A O5A C50A 106.9(12) . . ?
 O5A C50A H50C 110.4 . . ?
 O5A C50A H50D 110.4 . . ?
 O5A C50A C51A 106.8(15) . . ?
 H50C C50A H50D 108.6 . . ?
 C51A C50A H50C 110.4 . . ?
 C51A C50A H50D 110.4 . . ?
 C50A C51A H51C 110.8 . . ?
 C50A C51A H51D 110.8 . . ?
 C50A C51A C52A 105.0(16) . . ?
 H51C C51A H51D 108.8 . . ?
 C52A C51A H51C 110.8 . . ?
 C52A C51A H51D 110.8 . . ?
 C51A C52A H52C 110.9 . . ?
 C51A C52A H52D 110.9 . . ?
 H52C C52A H52D 108.9 . . ?
 C53A C52A C51A 104.5(14) . . ?
 C53A C52A H52C 110.9 . . ?
 C53A C52A H52D 110.9 . . ?
 O5A C53A C52A 109.5(16) . . ?
 O5A C53A H53C 109.8 . . ?
 O5A C53A H53D 109.8 . . ?
 C52A C53A H53C 109.8 . . ?
 C52A C53A H53D 109.8 . . ?
 H53C C53A H53D 108.2 . . ?
 O4 C46A H46C 110.7 . . ?
 O4 C46A H46D 110.7 . . ?
 C47 C46A O4 105.0(10) . . ?
 C47 C46A H46C 110.7 . . ?
 C47 C46A H46D 110.7 . . ?
 H46C C46A H46D 108.8 . . ?
 Mg2 Cl0A Mg1 77.94(13) . . ?
 Mg1 Cl0B Mg2 76.54(11) . . ?
 Mg2 Cl4A Mg1 77.66(16) . . ?
 H42C C42A H42D 108.5 . . ?
 O3A C42A H42C 110.2 . . ?
 O3A C42A H42D 110.2 . . ?
 O3A C42A C43A 107.6(15) . . ?
 C43A C42A H42C 110.2 . . ?
 C43A C42A H42D 110.2 . . ?
 C45 O3A Mg2 130.7(9) . . ?
 C45 O3A C42A 101.5(11) . . ?
 C42A O3A Mg2 127.6(10) . . ?
 C45 C44A H44C 111.8 . . ?
 C45 C44A H44D 111.8 . . ?
 H44C C44A H44D 109.6 . . ?
 C43A C44A C45 99.6(14) . . ?
 C43A C44A H44C 111.8 . . ?
 C43A C44A H44D 111.8 . . ?
 C42A C43A C44A 106.9(14) . . ?
 C42A C43A H43C 110.3 . . ?
 C42A C43A H43D 110.3 . . ?
 C44A C43A H43C 110.3 . . ?
 C44A C43A H43D 110.3 . . ?
 H43C C43A H43D 108.6 . . ?
 Si3 C15A H15D 109.5 . . ?
 Si3 C15A H15E 109.5 . . ?
 Si3 C15A H15F 109.5 . . ?
 H15D C15A H15E 109.5 . . ?
 H15D C15A H15F 109.5 . . ?
 H15E C15A H15F 109.5 . . ?
 Si3 C16A H16D 109.5 . . ?
 Si3 C16A H16E 109.5 . . ?
 Si3 C16A H16F 109.5 . . ?
 H16D C16A H16E 109.5 . . ?
 H16D C16A H16F 109.5 . . ?
 H16E C16A H16F 109.5 . . ?
 Si2 C12A H12D 109.5 . . ?
 Si2 C12A H12E 109.5 . . ?
 Si2 C12A H12F 109.5 . . ?
 H12D C12A H12E 109.5 . . ?
 H12D C12A H12F 109.5 . . ?
 H12E C12A H12F 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Th1 Si1 C2 C3 72.8(5) . . . . ?
 Th1 Si1 C2 C5 -77.3(6) . . . . ?
 Th1 C4 C3 Si3 179.6(4) . . . . ?
 Th1 C4 C3 C2 71.1(3) . . . . ?
 Th1 C4 C5 Si2 119.8(5) . . . . ?
 Th1 C4 C5 C2 -67.6(4) . . . . ?
 Th1 C3 C2 Si1 -79.7(5) . . . . ?
 Th1 C3 C2 C5 79.0(3) . . . . ?
 Th1 C5 C2 Si1 83.0(5) . . . . ?
 Th1 C5 C2 C3 -76.0(3) . . . . ?
 Th1 C6 C7 Si5 120.1(8) . . . . ?
 Th1 C6 C7 C8 -71.8(4) . . . . ?
 Th1 C6 C9 Si7 -141.1(7) . . . . ?
 Th1 C6 C9 C8 72.0(4) . . . . ?
 Th1 C7 C8 Si6 140.2(6) . . . . ?
 Th1 C7 C8 C9 -74.4(4) . . . . ?
 Th1 C8 C9 Si7 139.9(7) . . . . ?
 Th1 C8 C9 C6 -75.5(4) . . . . ?
 Th1 C6A C7A Si5A 128(2) . . . . ?
 Th1 C6A C7A C8A -70.5(12) . . . . ?
 Th1 C6A C9A Si7A -133(2) . . . . ?
 Th1 C6A C9A C8A 70.6(11) . . . . ?
 Th1 C7A C8A Si6A 136(2) . . . . ?
 Th1 C7A C8A C9A -74.9(11) . . . . ?
 Th1 C8A C9A Si7A 129.4(18) . . . . ?
 Th1 C8A C9A C6A -74.2(13) . . . . ?
 Si4 C4 C3 Th1 127.9(5) . . . . ?
 Si4 C4 C3 Si3 -52.5(7) . . . . ?
 Si4 C4 C3 C2 -160.9(5) . . . . ?
 Si4 C4 C5 Th1 -130.8(5) . . . . ?
 Si4 C4 C5 Si2 -11.0(9) . . . . ?
 Si4 C4 C5 C2 161.6(5) . . . . ?
 Si2 C5 C2 Th1 -119.3(5) . . . . ?
 Si2 C5 C2 Si1 -36.3(9) . . . . ?
 Si2 C5 C2 C3 164.8(5) . . . . ?
 Mg2 O4 C49 C48 156.7(6) . . . . ?
 Mg2 O4 C46 C47 179.0(6) . . . . ?
 Mg2 O4 C46A C47 -157.8(8) . . . . ?
 Mg2 O3 C42 C43 -118.1(8) . . . . ?
 Mg2 O5 C50 C51 -141.0(11) . . . . ?
 Mg2 O5 C53 C52 168.9(9) . . . . ?
 Mg2 O5A C50A C51A -124.8(19) . . . . ?
 Mg2 O5A C53A C52A 130.4(17) . . . . ?
 Si3 C3 C2 Th1 172.1(4) . . . . ?
 Si3 C3 C2 Si1 92.4(6) . . . . ?
 Si3 C3 C2 C5 -108.9(4) . . . . ?
 C4 C3 C2 Th1 -71.2(3) . . . . ?
 C4 C3 C2 Si1 -150.8(5) . . . . ?
 C4 C3 C2 C5 7.9(4) . . . . ?
 C4 C5 C2 Th1 67.4(3) . . . . ?
 C4 C5 C2 Si1 150.4(5) . . . . ?
 C4 C5 C2 C3 -8.5(5) . . . . ?
 C3 C4 C5 Th1 76.1(3) . . . . ?
 C3 C4 C5 Si2 -164.1(5) . . . . ?
 C3 C4 C5 C2 8.5(5) . . . . ?
 C5 C4 C3 Th1 -78.7(3) . . . . ?
 C5 C4 C3 Si3 100.8(4) . . . . ?
 C5 C4 C3 C2 -7.6(4) . . . . ?
 O4 C49 C48 C47 14.7(10) . . . . ?
 O2 C38 C39 C40 33.0(19) . . . . ?
 O2 C38A C39A C40A -45.3(19) . . . . ?
 O2 C41A C40A C39A -41(2) . . . . ?
 Mg1 O2 C38 C39 155.9(9) . . . . ?
 Mg1 O2 C41 C40 -167.6(13) . . . . ?
 Mg1 O2 C38A C39A -170.3(8) . . . . ?
 Mg1 O2 C41A C40A -162.8(13) . . . . ?
 Mg1 O6 C54 C55 155.6(16) . . . . ?
 Mg1 O6 C57 C56 -150.8(11) . . . . ?
 Mg1 O6A C54A C55 -150.3(10) . . . . ?
 C2 Si1 C1 Th1 -16.5(4) . . . . ?
 C1 Si1 C2 Th1 15.5(3) . . . . ?
 C1 Si1 C2 C3 88.2(6) . . . . ?
 C1 Si1 C2 C5 -61.8(7) . . . . ?
 C19 Si4 C4 Th1 72.1(4) . . . . ?
 C19 Si4 C4 C3 -34.6(6) . . . . ?
 C19 Si4 C4 C5 -176.1(6) . . . . ?
 C56 C55 C54 O6 13(2) . . . . ?
 C56 C55 C54A O6A -8.9(12) . . . . ?
 C56 C57A O6A Mg1 136.4(8) . . . . ?
 C56 C57A O6A C54A -48.4(11) . . . . ?
 C20 Si4 C4 Th1 -45.9(4) . . . . ?
 C20 Si4 C4 C3 -152.6(5) . . . . ?
 C20 Si4 C4 C5 65.8(6) . . . . ?
 C55 C56 C57 O6 -29.5(15) . . . . ?
 C55 C56 C57A O6A 40.7(10) . . . . ?
 C11 Si1 C2 Th1 142.1(4) . . . . ?
 C11 Si1 C2 C3 -145.1(6) . . . . ?
 C11 Si1 C2 C5 64.8(7) . . . . ?
 C11 Si1 C1 Th1 -137.5(4) . . . . ?
 C13 Si2 C5 Th1 83.3(4) . . . . ?
 C13 Si2 C5 C4 -13.7(7) . . . . ?
 C13 Si2 C5 C2 175.6(6) . . . . ?
 C10 Si1 C2 Th1 -103.0(4) . . . . ?
 C10 Si1 C2 C3 -30.2(7) . . . . ?
 C10 Si1 C2 C5 179.8(6) . . . . ?
 C10 Si1 C1 Th1 99.7(4) . . . . ?
 C37 C36A C35A C34 17.0(17) . . . . ?
 C45 O3 C42 C43 42.5(11) . . . . ?
 C45 C44 C43 C42 -0.3(13) . . . . ?
 C45 C44A C43A C42A 5(2) . . . . ?
 C14 Si2 C5 Th1 -36.9(5) . . . . ?
 C14 Si2 C5 C4 -133.9(6) . . . . ?
 C14 Si2 C5 C2 55.4(7) . . . . ?
 C49 O4 C46 C47 -36.1(12) . . . . ?
 C49 O4 C46A C47 21.1(19) . . . . ?
 C34 C35 C36 C37 41.4(16) . . . . ?
 C18 Si4 C4 Th1 -166.1(4) . . . . ?
 C18 Si4 C4 C3 87.2(6) . . . . ?
 C18 Si4 C4 C5 -54.4(7) . . . . ?
 C48 C47 C46 O4 43.6(12) . . . . ?
 C48 C47 C46A O4 -12(2) . . . . ?
 Si6 C8 C9 Th1 -138.1(6) . . . . ?
 Si6 C8 C9 Si7 1.8(11) . . . . ?
 Si6 C8 C9 C6 146.4(6) . . . . ?
 Si5 C7 C8 Th1 -116.5(7) . . . . ?
 Si5 C7 C8 Si6 23.8(12) . . . . ?
 Si5 C7 C8 C9 169.2(7) . . . . ?
 Si8 C6 C7 Th1 -117.1(8) . . . . ?
 Si8 C6 C7 Si5 3.0(14) . . . . ?
 Si8 C6 C7 C8 171.1(7) . . . . ?
 Si8 C6 C9 Th1 117.3(8) . . . . ?
 Si8 C6 C9 Si7 -23.8(13) . . . . ?
 Si8 C6 C9 C8 -170.6(8) . . . . ?
 O3 C45 C44 C43 25.5(12) . . . . ?
 O3 C42 C43 C44 -24.5(12) . . . . ?
 C6 C7 C8 Th1 74.8(4) . . . . ?
 C6 C7 C8 Si6 -145.0(6) . . . . ?
 C6 C7 C8 C9 0.4(6) . . . . ?
 O1 C37 C36 C35 -6(2) . . . . ?
 O1 C34 C35 C36 -68.4(15) . . . . ?
 C7 C6 C9 Th1 -71.6(5) . . . . ?
 C7 C6 C9 Si7 147.3(7) . . . . ?
 C7 C6 C9 C8 0.4(6) . . . . ?
 C7 C8 C9 Th1 75.1(4) . . . . ?
 C7 C8 C9 Si7 -145.0(7) . . . . ?
 C7 C8 C9 C6 -0.4(6) . . . . ?
 C9 C6 C7 Th1 71.3(4) . . . . ?
 C9 C6 C7 Si5 -168.6(7) . . . . ?
 C9 C6 C7 C8 -0.4(6) . . . . ?
 C21 Si6 C8 Th1 -39.6(8) . . . . ?
 C21 Si6 C8 C7 -155.5(8) . . . . ?
 C21 Si6 C8 C9 71.1(8) . . . . ?
 C31 Si8 C6 Th1 -154.2(6) . . . . ?
 C31 Si8 C6 C7 -59.1(10) . . . . ?
 C31 Si8 C6 C9 108.9(10) . . . . ?
 C22 Si6 C8 Th1 79.1(7) . . . . ?
 C22 Si6 C8 C7 -36.8(8) . . . . ?
 C22 Si6 C8 C9 -170.2(6) . . . . ?
 C28 Si7 C9 Th1 76.5(8) . . . . ?
 C28 Si7 C9 C6 -169.0(8) . . . . ?
 C28 Si7 C9 C8 -36.9(9) . . . . ?
 C30 Si7 C9 Th1 -45.2(8) . . . . ?
 C30 Si7 C9 C6 69.4(8) . . . . ?
 C30 Si7 C9 C8 -158.6(7) . . . . ?
 C27 Si5 C7 Th1 -162.3(5) . . . . ?
 C27 Si5 C7 C6 96.0(10) . . . . ?
 C27 Si5 C7 C8 -67.8(9) . . . . ?
 C24 Si5 C7 Th1 -40.8(7) . . . . ?
 C24 Si5 C7 C6 -142.6(10) . . . . ?
 C24 Si5 C7 C8 53.7(9) . . . . ?
 C25 Si5 C7 Th1 79.8(5) . . . . ?
 C25 Si5 C7 C6 -22.0(10) . . . . ?
 C25 Si5 C7 C8 174.3(7) . . . . ?
 C33 Si8 C6 Th1 -29.9(8) . . . . ?
 C33 Si8 C6 C7 65.2(10) . . . . ?
 C33 Si8 C6 C9 -126.9(10) . . . . ?
 C23 Si6 C8 Th1 -162.7(5) . . . . ?
 C23 Si6 C8 C7 81.4(8) . . . . ?
 C23 Si6 C8 C9 -52.0(7) . . . . ?
 C32 Si8 C6 Th1 88.8(7) . . . . ?
 C32 Si8 C6 C7 -176.1(9) . . . . ?
 C32 Si8 C6 C9 -8.2(11) . . . . ?
 C29 Si7 C9 Th1 -165.6(6) . . . . ?
 C29 Si7 C9 C6 -51.1(8) . . . . ?
 C29 Si7 C9 C8 80.9(8) . . . . ?
 C12 Si2 C5 Th1 -146(3) . . . . ?
 C12 Si2 C5 C4 117(3) . . . . ?
 C12 Si2 C5 C2 -54(3) . . . . ?
 C44 C45 O3 Mg2 113.7(11) . . . . ?
 C44 C45 O3 C42 -42.9(11) . . . . ?
 C54 O6 C57 C56 35.9(19) . . . . ?
 C35 C34 O1 Mg1 -80.9(11) . . . . ?
 C35 C34 O1 C37 64.7(10) . . . . ?
 C46 O4 C49 C48 13.0(11) . . . . ?
 C46 C47 C48 C49 -36.0(11) . . . . ?
 C52 C51 C50 O5 -30.8(17) . . . . ?
 C57 C56 C55 C54 11.3(16) . . . . ?
 C57 O6 C54 C55 -32(2) . . . . ?
 C51 C52 C53 O5 -32.7(16) . . . . ?
 C38 O2 C41 C40 13.6(18) . . . . ?
 C36 C37 O1 Mg1 98.0(13) . . . . ?
 C36 C37 O1 C34 -44.7(13) . . . . ?
 C50 O5 C53 C52 15.2(16) . . . . ?
 C39 C40 C41 O2 12(3) . . . . ?
 C41 O2 C38 C39 -25.6(12) . . . . ?
 C41 C40 C39 C38 -28(3) . . . . ?
 C53 O5 C50 C51 10.7(17) . . . . ?
 C53 C52 C51 C50 38.8(17) . . . . ?
 Si6A C8A C9A Th1 -135(2) . . . . ?
 Si6A C8A C9A Si7A -6(3) . . . . ?
 Si6A C8A C9A C6A 151(2) . . . . ?
 Si5A C7A C8A Th1 -126(2) . . . . ?
 Si5A C7A C8A Si6A 11(4) . . . . ?
 Si5A C7A C8A C9A 160(2) . . . . ?
 Si8A C6A C7A Th1 -120(3) . . . . ?
 Si8A C6A C7A Si5A 8(4) . . . . ?
 Si8A C6A C7A C8A 170(3) . . . . ?
 Si8A C6A C9A Th1 118(2) . . . . ?
 Si8A C6A C9A Si7A -15(4) . . . . ?
 Si8A C6A C9A C8A -171(2) . . . . ?
 C6A C7A C8A Th1 73.8(14) . . . . ?
 C6A C7A C8A Si6A -150(2) . . . . ?
 C6A C7A C8A C9A -1.1(18) . . . . ?
 C7A C6A C9A Th1 -71.7(14) . . . . ?
 C7A C6A C9A Si7A 155.2(19) . . . . ?
 C7A C6A C9A C8A -1.1(18) . . . . ?
 C7A C8A C9A Th1 75.4(12) . . . . ?
 C7A C8A C9A Si7A -155.2(19) . . . . ?
 C7A C8A C9A C6A 1.1(18) . . . . ?
 C9A C6A C7A Th1 71.6(13) . . . . ?
 C9A C6A C7A Si5A -161(2) . . . . ?
 C9A C6A C7A C8A 1.2(19) . . . . ?
 C21A Si6A C8A Th1 -75.9(17) . . . . ?
 C21A Si6A C8A C7A 172(2) . . . . ?
 C21A Si6A C8A C9A 35(2) . . . . ?
 C31A Si8A C6A Th1 153.6(17) . . . . ?
 C31A Si8A C6A C7A -106(3) . . . . ?
 C31A Si8A C6A C9A 59(3) . . . . ?
 C22A Si6A C8A Th1 43(2) . . . . ?
 C22A Si6A C8A C7A -70(3) . . . . ?
 C22A Si6A C8A C9A 153(3) . . . . ?
 C28A Si7A C9A Th1 46(2) . . . . ?
 C28A Si7A C9A C6A 156(2) . . . . ?
 C28A Si7A C9A C8A -57(3) . . . . ?
 C30A Si7A C9A Th1 -75.9(18) . . . . ?
 C30A Si7A C9A C6A 34(3) . . . . ?
 C30A Si7A C9A C8A -179(2) . . . . ?
 C27A Si5A C7A Th1 156.7(16) . . . . ?
 C27A Si5A C7A C6A 53(3) . . . . ?
 C27A Si5A C7A C8A -101(3) . . . . ?
 C24A Si5A C7A Th1 -84(2) . . . . ?
 C24A Si5A C7A C6A 171(3) . . . . ?
 C24A Si5A C7A C8A 18(3) . . . . ?
 C25A Si5A C7A Th1 41(2) . . . . ?
 C25A Si5A C7A C6A -63(3) . . . . ?
 C25A Si5A C7A C8A 143(3) . . . . ?
 C33A Si8A C6A Th1 -84.4(16) . . . . ?
 C33A Si8A C6A C7A 16(3) . . . . ?
 C33A Si8A C6A C9A -179(2) . . . . ?
 C23A Si6A C8A Th1 168.4(14) . . . . ?
 C23A Si6A C8A C7A 56(2) . . . . ?
 C23A Si6A C8A C9A -81(2) . . . . ?
 C32A Si8A C6A Th1 40(2) . . . . ?
 C32A Si8A C6A C7A 140(3) . . . . ?
 C32A Si8A C6A C9A -55(3) . . . . ?
 C29A Si7A C9A Th1 163.0(14) . . . . ?
 C29A Si7A C9A C6A -87(2) . . . . ?
 C29A Si7A C9A C8A 60(2) . . . . ?
 C38A O2 C41A C40A 4(2) . . . . ?
 C41A O2 C38A C39A 23.7(18) . . . . ?
 C41A C40A C39A C38A 52(2) . . . . ?
 C57A C56 C55 C54A -19.5(10) . . . . ?
 C57A O6A C54A C55 35.4(12) . . . . ?
 O1A C37 C36A C35A 24.0(16) . . . . ?
 O1A C34 C35A C36A -52.9(15) . . . . ?
 C36A C37 O1A Mg1 171.6(12) . . . . ?
 C36A C37 O1A C34 -58.9(11) . . . . ?
 C35A C34 O1A Mg1 -164.3(10) . . . . ?
 C35A C34 O1A C37 65.1(10) . . . . ?
 O5A C50A C51A C52A -24(3) . . . . ?
 C50A O5A C53A C52A -21(3) . . . . ?
 C50A C51A C52A C53A 11(3) . . . . ?
 C51A C52A C53A O5A 6(3) . . . . ?
 C53A O5A C50A C51A 28(3) . . . . ?
 C46A O4 C49 C48 -22.3(14) . . . . ?
 C46A C47 C48 C49 -1.5(16) . . . . ?
 O3A C45 C44A C43A 17(2) . . . . ?
 O3A C42A C43A C44A -24(2) . . . . ?
 C44A C45 O3A Mg2 143.2(16) . . . . ?
 C44A C45 O3A C42A -31.8(19) . . . . ?
 C43A C42A O3A Mg2 -142.0(16) . . . . ?
 C43A C42A O3A C45 33(2) . . . . ?
 C12A Si2 C5 Th1 -158.8(10) . . . . ?
 C12A Si2 C5 C4 104.1(11) . . . . ?
 C12A Si2 C5 C2 -66.6(11) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
