data_2
_audit_creation_date               2022-01-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number       '2016/6'
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              2
_chemical_name_systematic          ?
_chemical_formula_moiety           'C32 H68 Cl4 Mg O4 Si4 Th, C4 H8 O'
_chemical_formula_sum              'C36 H76 Cl4 Mg O5 Si4 Th'
_chemical_formula_weight           1099.47
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C50 H50 O4 Mg Si4 Cl4 Th '
_chemical_oxdiff_usercomment       'reduced power'
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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     13.39430(10)
_cell_length_b                     15.51410(10)
_cell_length_c                     23.9524(2)
_cell_angle_alpha                  90
_cell_angle_beta                   91.8610(10)
_cell_angle_gamma                  90
_cell_volume                       4974.70(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      24671
_cell_measurement_temperature      100.15
_cell_measurement_theta_max        67.8560
_cell_measurement_theta_min        3.2770
_shelx_estimated_absorpt_T_max     0.424
_shelx_estimated_absorpt_T_min     0.112
_exptl_absorpt_coefficient_mu      12.966
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.20559
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'intense yellow'
_exptl_crystal_density_diffrn      1.468
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2232
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0250
_diffrn_reflns_av_unetI/netI       0.0205
_diffrn_reflns_Laue_measured_fraction_full  0.993
_diffrn_reflns_Laue_measured_fraction_max  0.987
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         28
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              36622
_diffrn_reflns_point_group_measured_fraction_full  0.993
_diffrn_reflns_point_group_measured_fraction_max  0.987
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           68.161
_diffrn_reflns_theta_min           3.301
_diffrn_ambient_temperature        100.15
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.993
_diffrn_measured_fraction_theta_max  0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -19.00   6.00   1.00    8.00    --    5.00  49.00-116.00   25
  2  ω   -152.00 -98.00   1.00    8.00    --  -89.00  49.00-116.00   54
  3  ω    -88.00  66.00   1.00    2.00    --    0.00   0.00-180.00  154
  4  ω   -148.00 -27.00   1.00    8.00    --  -89.00  50.00 -30.00  121
  5  ω    -76.00  -6.00   1.00    8.00    --  -89.00  10.00 -90.00   70
  6  ω    -52.00 -25.00   1.00    8.00    --  -89.00  20.00  60.00   27
  7  ω   -177.00  -1.00   1.00    8.00    --  -89.00  30.00-120.00  176
  8  ω   -172.00-121.00   1.00    8.00    --  -89.00  10.00 -90.00   51
  9  ω   -169.00 -17.00   1.00    8.00    --  -89.00  40.00  60.00  152
 10  ω   -157.00-113.00   1.00    8.00    --  -89.00  20.00  60.00   44
 11  ω    -58.00 -31.00   1.00    8.00    --  -89.00  50.00 150.00   27
 12  ω   -152.00-127.00   1.00    8.00    --  -89.00  10.00-180.00   25
 13  ω    -65.00 -38.00   1.00    8.00    --  -89.00  10.00-180.00   27
 14  ω   -118.00 -93.00   1.00    8.00    --  -89.00  50.00 150.00   25
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0614618000
_diffrn_orient_matrix_UB_12        -0.0526600000
_diffrn_orient_matrix_UB_13        0.0434615000
_diffrn_orient_matrix_UB_21        0.0969830000
_diffrn_orient_matrix_UB_22        0.0393579000
_diffrn_orient_matrix_UB_23        -0.0215969000
_diffrn_orient_matrix_UB_31        -0.0078640000
_diffrn_orient_matrix_UB_32        0.0744032000
_diffrn_orient_matrix_UB_33        0.0422646000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8764
_reflns_number_total               8983
_reflns_odcompleteness_completeness  99.63
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           1.332
_refine_diff_density_min           -1.514
_refine_diff_density_rms           0.082
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.028
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       502
_refine_ls_number_reflns           8983
_refine_ls_number_restraints       14
_refine_ls_R_factor_all            0.0245
_refine_ls_R_factor_gt             0.0239
_refine_ls_restrained_S_all        1.027
_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)+(0.0389P)²+4.7537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0634
_refine_ls_wR_factor_ref           0.0639
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  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
 O3-C25 \\sim O3-C25A
 with sigma of 0.02
 C24-C25 \\sim C24-C25A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C15 \\sim C15A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(H19C)=Sof(H19D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C18)=Sof(H18A)=Sof(H18B)=FVAR(1)
 Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=1-FVAR(2)
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=FVAR(2)
 Sof(H14C)=Sof(H14D)=Sof(H16C)=Sof(H16D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(3)
 Sof(H14A)=Sof(H14B)=Sof(H16A)=Sof(H16B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C29(H29A,H29B), C27(H27A,H27B), C22(H22A,H22B), C23(H23A,
 H23B), C28(H28A,H28B), C14(H14A,H14B), C14(H14C,H14D), C26(H26A,H26B),
 C24(H24A,H24B), C24(H24C,H24D), C015(H01A,H01B), C20(H20A,H20B), C16(H16A,
 H16B), C16(H16C,H16D), C018(H01C,H01D), C019(H01E,H01F), C21(H21A,H21B),
 C01B(H01G,H01H), C19(H19A,H19B), C19(H19C,H19D), C15(H15A,H15B), C25(H25A,
 H25B), C18(H18A,H18B), C18A(H18C,H18D), C25A(H25C,H25D), C15A(H15C,H15D)
5.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C5(H5A,H5B,H5C), C00L(H00A,H00B,H00C), C00O(H00D,H00E,
 H00F), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C9(H9A,H9B,
 H9C), C00Y(H00G,H00H,H00I), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C8(H8A,H8B,
 H8C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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 0.24243(2) 0.23942(2) 0.18951(2) 0.02694(5) Uani 1 1 d . . . . .
 Cl4 Cl 0.29432(5) 0.41509(4) 0.21132(3) 0.03468(15) Uani 1 1 d . . . . .
 Cl2 Cl 0.35843(7) 0.24253(4) 0.29429(3) 0.03890(17) Uani 1 1 d . . . . .
 Cl3 Cl 0.44592(6) 0.25040(5) 0.16377(4) 0.03777(17) Uani 1 1 d . . . . .
 Cl1 Cl 0.24937(7) 0.06871(5) 0.21297(3) 0.04417(18) Uani 1 1 d . . . . .
 Si1 Si 0.19513(6) 0.07969(5) 0.05883(3) 0.03383(17) Uani 1 1 d . . . . .
 Si4 Si 0.28671(6) 0.31931(6) 0.03009(4) 0.03765(18) Uani 1 1 d . . . . .
 Si2 Si -0.04054(6) 0.17316(6) 0.13433(4) 0.03698(18) Uani 1 1 d . . . . .
 Si3 Si 0.05660(7) 0.41294(5) 0.11281(4) 0.0409(2) Uani 1 1 d . . . . .
 Mg0A Mg 0.45860(7) 0.35708(6) 0.24957(4) 0.0331(2) Uani 1 1 d . . . . .
 O4 O 0.54753(16) 0.43733(14) 0.20246(9) 0.0400(5) Uani 1 1 d . . . . .
 O2 O 0.45028(17) 0.43840(14) 0.31835(9) 0.0403(5) Uani 1 1 d . . . . .
 O3 O 0.58787(17) 0.30439(14) 0.28271(10) 0.0427(5) Uani 1 1 d D . . . .
 O1 O 0.1190(2) 0.25595(14) 0.26666(11) 0.0454(6) Uani 1 1 d . . . . .
 C4 C 0.0850(2) 0.21803(19) 0.12482(12) 0.0312(6) Uani 1 1 d . . . . .
 C3 C 0.1207(2) 0.30759(18) 0.11466(12) 0.0311(6) Uani 1 1 d . . . . .
 C2 C 0.2047(2) 0.27230(19) 0.08320(13) 0.0315(6) Uani 1 1 d . . . . .
 C1 C 0.1694(2) 0.18454(18) 0.09304(12) 0.0293(6) Uani 1 1 d . . . . .
 C13 C 0.3768(3) 0.2405(2) 0.00130(19) 0.0520(10) Uani 1 1 d . . . . .
 H13A H 0.422927 0.220869 0.031230 0.078 Uiso 1 1 calc R U . . .
 H13B H 0.414562 0.268213 -0.028098 0.078 Uiso 1 1 calc R U . . .
 H13C H 0.340069 0.190971 -0.014369 0.078 Uiso 1 1 calc R U . . .
 C5 C -0.0997(3) 0.1504(2) 0.06379(16) 0.0496(8) Uani 1 1 d . . . . .
 H5A H -0.100942 0.203273 0.041425 0.074 Uiso 1 1 calc R U . . .
 H5B H -0.168174 0.129761 0.068220 0.074 Uiso 1 1 calc R U . . .
 H5C H -0.060958 0.106153 0.044883 0.074 Uiso 1 1 calc R U . . .
 C00L C 0.1217(3) -0.0133(2) 0.08529(16) 0.0467(8) Uani 1 1 d . . . . .
 H00A H 0.137020 -0.021300 0.125246 0.070 Uiso 1 1 calc R U . . .
 H00B H 0.139452 -0.065688 0.064994 0.070 Uiso 1 1 calc R U . . .
 H00C H 0.050211 -0.001740 0.079517 0.070 Uiso 1 1 calc R U . . .
 C17 C 0.4398(3) 0.5313(2) 0.31330(15) 0.0473(8) Uani 1 1 d . . . . .
 H17A H 0.402971 0.546562 0.278164 0.057 Uiso 1 1 calc R U . . .
 H17B H 0.506175 0.559405 0.313462 0.057 Uiso 1 1 calc R U . . .
 C29 C 0.5244(3) 0.5225(2) 0.18018(16) 0.0477(8) Uani 1 1 d . . . . .
 H29A H 0.541811 0.567630 0.208021 0.057 Uiso 1 1 calc R U . . .
 H29B H 0.452365 0.527181 0.169920 0.057 Uiso 1 1 calc R U . . .
 C00O C 0.1584(3) 0.0898(2) -0.01765(13) 0.0449(8) Uani 1 1 d . . . . .
 H00D H 0.086329 0.099968 -0.021663 0.067 Uiso 1 1 calc R U . . .
 H00E H 0.175505 0.036516 -0.037095 0.067 Uiso 1 1 calc R U . . .
 H00F H 0.194375 0.138281 -0.033895 0.067 Uiso 1 1 calc R U . . .
 C6 C -0.1270(3) 0.2490(3) 0.1703(2) 0.0565(11) Uani 1 1 d . . . . .
 H6A H -0.098960 0.263216 0.207430 0.085 Uiso 1 1 calc R U . . .
 H6B H -0.192302 0.221520 0.173908 0.085 Uiso 1 1 calc R U . . .
 H6C H -0.134743 0.301913 0.148165 0.085 Uiso 1 1 calc R U . . .
 C10 C 0.1382(3) 0.5057(2) 0.09308(18) 0.0555(9) Uani 1 1 d . . . . .
 H10A H 0.192732 0.512185 0.121057 0.083 Uiso 1 1 calc R U . . .
 H10B H 0.098442 0.558744 0.091465 0.083 Uiso 1 1 calc R U . . .
 H10C H 0.166070 0.494703 0.056434 0.083 Uiso 1 1 calc R U . . .
 C11 C 0.2058(3) 0.3558(3) -0.03120(15) 0.0574(10) Uani 1 1 d . . . . .
 H11A H 0.161703 0.308504 -0.043363 0.086 Uiso 1 1 calc R U . . .
 H11B H 0.248233 0.372488 -0.061979 0.086 Uiso 1 1 calc R U . . .
 H11C H 0.165489 0.405230 -0.020175 0.086 Uiso 1 1 calc R U . . .
 C27 C 0.6798(3) 0.4834(3) 0.14643(15) 0.0557(10) Uani 1 1 d . . . . .
 H27A H 0.716278 0.463549 0.113500 0.067 Uiso 1 1 calc R U . . .
 H27B H 0.724895 0.519644 0.170118 0.067 Uiso 1 1 calc R U . . .
 C22 C 0.6572(3) 0.3471(2) 0.32156(15) 0.0461(8) Uani 1 1 d . . . . .
 H22A H 0.631320 0.346900 0.359814 0.055 Uiso 1 1 calc R U . . .
 H22B H 0.668947 0.407391 0.310030 0.055 Uiso 1 1 calc R U . . .
 C23 C 0.7514(3) 0.2949(3) 0.31897(18) 0.0599(11) Uani 1 1 d . . . . .
 H23A H 0.787561 0.294297 0.355675 0.072 Uiso 1 1 calc R U . . .
 H23B H 0.796029 0.318491 0.290598 0.072 Uiso 1 1 calc R U . . .
 C9 C -0.0483(3) 0.4092(3) 0.05861(18) 0.0594(10) Uani 1 1 d . . . . .
 H9A H -0.021350 0.395612 0.022097 0.089 Uiso 1 1 calc R U . . .
 H9B H -0.081865 0.465285 0.056825 0.089 Uiso 1 1 calc R U . . .
 H9C H -0.096392 0.364630 0.068716 0.089 Uiso 1 1 calc R U . . .
 C28 C 0.5870(3) 0.5318(3) 0.12900(16) 0.0536(9) Uani 1 1 d . . . . .
 H28A H 0.553655 0.505390 0.095702 0.064 Uiso 1 1 calc R U . . .
 H28B H 0.601697 0.593036 0.121090 0.064 Uiso 1 1 calc R U . . .
 O5 O 0.6221(4) 0.2563(2) -0.05867(17) 0.0946(14) Uani 1 1 d . . . . .
 C00Y C 0.3291(3) 0.0450(2) 0.06723(15) 0.0463(8) Uani 1 1 d . . . . .
 H00G H 0.372931 0.094014 0.059943 0.070 Uiso 1 1 calc R U . . .
 H00H H 0.342362 -0.001452 0.040717 0.070 Uiso 1 1 calc R U . . .
 H00I H 0.342050 0.024181 0.105428 0.070 Uiso 1 1 calc R U . . .
 C7 C -0.0448(3) 0.0706(3) 0.17628(18) 0.0586(10) Uani 1 1 d . . . . .
 H7A H 0.023095 0.048077 0.182123 0.088 Uiso 1 1 calc R U . . .
 H7B H -0.085904 0.027889 0.156025 0.088 Uiso 1 1 calc R U . . .
 H7C H -0.073798 0.082489 0.212526 0.088 Uiso 1 1 calc R U . . .
 C14 C 0.4185(4) 0.4132(3) 0.37345(15) 0.0649(12) Uani 1 1 d . . . . .
 H14A H 0.469434 0.375484 0.391683 0.078 Uiso 0.68(2) 1 calc R U P A 1
 H14B H 0.354852 0.380807 0.370151 0.078 Uiso 0.68(2) 1 calc R U P A 1
 H14C H 0.381677 0.357859 0.371728 0.078 Uiso 0.32(2) 1 calc R U P A 2
 H14D H 0.476574 0.407120 0.399751 0.078 Uiso 0.32(2) 1 calc R U P A 2
 C26 C 0.6410(3) 0.4085(3) 0.17878(17) 0.0554(9) Uani 1 1 d . . . . .
 H26A H 0.628986 0.358397 0.153887 0.067 Uiso 1 1 calc R U . . .
 H26B H 0.689562 0.391651 0.208836 0.067 Uiso 1 1 calc R U . . .
 C12 C 0.3664(3) 0.4114(2) 0.05601(16) 0.0512(9) Uani 1 1 d . . . . .
 H12A H 0.324925 0.453008 0.075523 0.077 Uiso 1 1 calc R U . . .
 H12B H 0.397097 0.439784 0.024265 0.077 Uiso 1 1 calc R U . . .
 H12C H 0.418878 0.389612 0.081755 0.077 Uiso 1 1 calc R U . . .
 C24 C 0.7164(3) 0.2056(3) 0.30302(19) 0.0626(10) Uani 1 1 d D . . . .
 H24A H 0.769346 0.173999 0.283605 0.075 Uiso 0.48(2) 1 calc R U P B 1
 H24B H 0.698448 0.172486 0.336581 0.075 Uiso 0.48(2) 1 calc R U P B 1
 H24C H 0.746642 0.186701 0.267883 0.075 Uiso 0.52(2) 1 calc R U P B 2
 H24D H 0.734323 0.163642 0.332856 0.075 Uiso 0.52(2) 1 calc R U P B 2
 C8 C 0.0043(3) 0.4456(3) 0.18087(19) 0.0674(12) Uani 1 1 d . . . . .
 H8A H -0.019776 0.394446 0.200293 0.101 Uiso 1 1 calc R U . . .
 H8B H -0.051291 0.485760 0.174115 0.101 Uiso 1 1 calc R U . . .
 H8C H 0.056456 0.473825 0.203958 0.101 Uiso 1 1 calc R U . . .
 C015 C 0.1128(4) 0.3288(3) 0.3043(2) 0.0759(14) Uani 1 1 d . . . . .
 H01A H 0.177881 0.338049 0.324186 0.091 Uiso 1 1 calc R U . . .
 H01B H 0.095328 0.381737 0.283099 0.091 Uiso 1 1 calc R U . . .
 C20 C 0.6550(4) 0.2718(3) 0.0378(2) 0.0668(12) Uani 1 1 d . . . . .
 H20A H 0.593930 0.270037 0.059968 0.080 Uiso 1 1 calc R U . . .
 H20B H 0.713858 0.260605 0.062841 0.080 Uiso 1 1 calc R U . . .
 C16 C 0.3826(4) 0.5593(3) 0.3629(2) 0.0753(13) Uani 1 1 d . . . . .
 H16A H 0.310126 0.561855 0.353543 0.090 Uiso 0.68(2) 1 calc R U P A 1
 H16B H 0.405149 0.616853 0.376029 0.090 Uiso 0.68(2) 1 calc R U P A 1
 H16C H 0.424072 0.596071 0.388250 0.090 Uiso 0.32(2) 1 calc R U P A 2
 H16D H 0.321364 0.591220 0.351282 0.090 Uiso 0.32(2) 1 calc R U P A 2
 C018 C 0.0882(4) 0.1824(3) 0.2990(2) 0.0762(14) Uani 1 1 d . . . . .
 H01C H 0.146955 0.154786 0.317682 0.091 Uiso 1 1 calc R U . . .
 H01D H 0.054450 0.139313 0.274407 0.091 Uiso 1 1 calc R U . . .
 C019 C 0.0193(4) 0.2143(3) 0.34060(19) 0.0663(11) Uani 1 1 d . . . . .
 H01E H 0.033518 0.187275 0.377443 0.080 Uiso 1 1 calc R U . . .
 H01F H -0.050836 0.202131 0.328925 0.080 Uiso 1 1 calc R U . . .
 C21 C 0.6491(4) 0.2070(4) -0.0098(2) 0.0780(14) Uani 1 1 d . . . . .
 H21A H 0.714290 0.178185 -0.014219 0.094 Uiso 1 1 calc R U . . .
 H21B H 0.597903 0.162539 -0.002808 0.094 Uiso 1 1 calc R U . . .
 C01B C 0.0383(5) 0.3106(4) 0.3431(2) 0.0925(19) Uani 1 1 d . . . . .
 H01G H -0.023682 0.342667 0.333186 0.111 Uiso 1 1 calc R U . . .
 H01H H 0.061249 0.327754 0.381179 0.111 Uiso 1 1 calc R U . . .
 C19 C 0.6645(5) 0.3567(4) 0.0086(2) 0.0870(15) Uani 1 1 d . . . . .
 H19A H 0.602483 0.391119 0.010424 0.104 Uiso 0.44(3) 1 calc R U P C 1
 H19B H 0.721430 0.390740 0.024146 0.104 Uiso 0.44(3) 1 calc R U P C 1
 H19C H 0.627614 0.401722 0.028714 0.104 Uiso 0.56(3) 1 calc R U P C 2
 H19D H 0.735657 0.373884 0.007873 0.104 Uiso 0.56(3) 1 calc R U P C 2
 C15 C 0.4049(9) 0.4913(5) 0.4070(4) 0.063(3) Uani 0.68(2) 1 d . U P A 1
 H15A H 0.466330 0.505391 0.429302 0.075 Uiso 0.68(2) 1 calc R U P A 1
 H15B H 0.348576 0.484738 0.432451 0.075 Uiso 0.68(2) 1 calc R U P A 1
 C25 C 0.6273(6) 0.2184(5) 0.2652(6) 0.044(3) Uani 0.48(2) 1 d D . P B 1
 H25A H 0.577252 0.172426 0.270394 0.052 Uiso 0.48(2) 1 calc R U P B 1
 H25B H 0.646272 0.219302 0.225584 0.052 Uiso 0.48(2) 1 calc R U P B 1
 C18 C 0.682(2) 0.3285(15) -0.0468(8) 0.104(6) Uani 0.44(3) 1 d . U P C 1
 H18A H 0.665126 0.375244 -0.073608 0.125 Uiso 0.44(3) 1 calc R U P C 1
 H18B H 0.753066 0.313409 -0.050365 0.125 Uiso 0.44(3) 1 calc R U P C 1
 C18A C 0.6234(13) 0.3480(6) -0.0486(4) 0.065(4) Uani 0.56(3) 1 d . . P C 2
 H18C H 0.555064 0.372268 -0.051845 0.078 Uiso 0.56(3) 1 calc R U P C 2
 H18D H 0.666127 0.377852 -0.075478 0.078 Uiso 0.56(3) 1 calc R U P C 2
 C25A C 0.6050(6) 0.2134(4) 0.2956(6) 0.045(3) Uani 0.52(2) 1 d D . P B 2
 H25C H 0.579719 0.176305 0.264582 0.054 Uiso 0.52(2) 1 calc R U P B 2
 H25D H 0.571409 0.196782 0.330200 0.054 Uiso 0.52(2) 1 calc R U P B 2
 C15A C 0.3584(19) 0.4778(12) 0.3893(9) 0.065(5) Uani 0.32(2) 1 d . U P A 2
 H15C H 0.364521 0.484480 0.430377 0.078 Uiso 0.32(2) 1 calc R U P A 2
 H15D H 0.288199 0.462560 0.379561 0.078 Uiso 0.32(2) 1 calc R U P A 2


_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 Cl4 2.8565(7) . ?
 Th1 Cl2 2.9090(8) . ?
 Th1 Cl3 2.8191(8) . ?
 Th1 Cl1 2.7083(7) . ?
 Th1 Mg0A 3.6763(10) . ?
 Th1 O1 2.532(2) . ?
 Th1 C4 2.597(3) . ?
 Th1 C3 2.608(3) . ?
 Th1 C2 2.630(3) . ?
 Th1 C1 2.622(3) . ?
 Cl4 Mg0A 2.5220(12) . ?
 Cl2 Mg0A 2.4898(12) . ?
 Cl3 Mg0A 2.6397(12) . ?
 Si1 C1 1.859(3) . ?
 Si1 C00L 1.868(3) . ?
 Si1 C00O 1.888(3) . ?
 Si1 C00Y 1.879(3) . ?
 Si4 C2 1.857(3) . ?
 Si4 C13 1.865(4) . ?
 Si4 C11 1.883(4) . ?
 Si4 C12 1.878(4) . ?
 Si2 C4 1.841(3) . ?
 Si2 C5 1.877(4) . ?
 Si2 C6 1.879(4) . ?
 Si2 C7 1.884(4) . ?
 Si3 C3 1.846(3) . ?
 Si3 C10 1.877(4) . ?
 Si3 C9 1.883(4) . ?
 Si3 C8 1.865(4) . ?
 Mg0A O4 2.081(2) . ?
 Mg0A O2 2.081(2) . ?
 Mg0A O3 2.051(2) . ?
 O4 C29 1.454(4) . ?
 O4 C26 1.461(4) . ?
 O2 C17 1.453(4) . ?
 O2 C14 1.454(4) . ?
 O3 C22 1.452(4) . ?
 O3 C25 1.499(8) . ?
 O3 C25A 1.462(7) . ?
 O1 C015 1.451(5) . ?
 O1 C018 1.447(5) . ?
 C4 C3 1.492(4) . ?
 C4 C1 1.477(4) . ?
 C3 C2 1.480(4) . ?
 C2 C1 1.463(4) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C00L H00A 0.9800 . ?
 C00L H00B 0.9800 . ?
 C00L H00C 0.9800 . ?
 C17 H17A 0.9900 . ?
 C17 H17B 0.9900 . ?
 C17 C16 1.499(5) . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C29 C28 1.515(5) . ?
 C00O H00D 0.9800 . ?
 C00O H00E 0.9800 . ?
 C00O H00F 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C27 H27A 0.9900 . ?
 C27 H27B 0.9900 . ?
 C27 C28 1.500(6) . ?
 C27 C26 1.499(5) . ?
 C22 H22A 0.9900 . ?
 C22 H22B 0.9900 . ?
 C22 C23 1.502(5) . ?
 C23 H23A 0.9900 . ?
 C23 H23B 0.9900 . ?
 C23 C24 1.508(7) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 O5 C21 1.435(7) . ?
 O5 C18 1.398(19) . ?
 O5 C18A 1.442(10) . ?
 C00Y H00G 0.9800 . ?
 C00Y H00H 0.9800 . ?
 C00Y H00I 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C14 H14A 0.9900 . ?
 C14 H14B 0.9900 . ?
 C14 H14C 0.9900 . ?
 C14 H14D 0.9900 . ?
 C14 C15 1.469(9) . ?
 C14 C15A 1.347(17) . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 H24C 0.9900 . ?
 C24 H24D 0.9900 . ?
 C24 C25 1.488(9) . ?
 C24 C25A 1.503(9) . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C015 H01A 0.9900 . ?
 C015 H01B 0.9900 . ?
 C015 C01B 1.412(6) . ?
 C20 H20A 0.9900 . ?
 C20 H20B 0.9900 . ?
 C20 C21 1.521(7) . ?
 C20 C19 1.499(7) . ?
 C16 H16A 0.9900 . ?
 C16 H16B 0.9900 . ?
 C16 H16C 0.9900 . ?
 C16 H16D 0.9900 . ?
 C16 C15 1.517(10) . ?
 C16 C15A 1.456(17) . ?
 C018 H01C 0.9900 . ?
 C018 H01D 0.9900 . ?
 C018 C019 1.466(6) . ?
 C019 H01E 0.9900 . ?
 C019 H01F 0.9900 . ?
 C019 C01B 1.516(7) . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C01B H01G 0.9900 . ?
 C01B H01H 0.9900 . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 H19C 0.9900 . ?
 C19 H19D 0.9900 . ?
 C19 C18 1.423(18) . ?
 C19 C18A 1.467(11) . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C25 H25A 0.9900 . ?
 C25 H25B 0.9900 . ?
 C18 H18A 0.9900 . ?
 C18 H18B 0.9900 . ?
 C18A H18C 0.9900 . ?
 C18A H18D 0.9900 . ?
 C25A H25C 0.9900 . ?
 C25A H25D 0.9900 . ?
 C15A H15C 0.9900 . ?
 C15A H15D 0.9900 . ?

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
 Cl4 Th1 Cl2 72.93(2) . . ?
 Cl4 Th1 Mg0A 43.18(2) . . ?
 Cl2 Th1 Mg0A 42.46(2) . . ?
 Cl3 Th1 Cl4 75.59(2) . . ?
 Cl3 Th1 Cl2 72.21(2) . . ?
 Cl3 Th1 Mg0A 45.63(2) . . ?
 Cl1 Th1 Cl4 152.69(2) . . ?
 Cl1 Th1 Cl2 79.83(2) . . ?
 Cl1 Th1 Cl3 94.45(2) . . ?
 Cl1 Th1 Mg0A 112.52(2) . . ?
 O1 Th1 Cl4 86.02(5) . . ?
 O1 Th1 Cl2 73.25(7) . . ?
 O1 Th1 Cl3 144.31(7) . . ?
 O1 Th1 Cl1 88.08(5) . . ?
 O1 Th1 Mg0A 100.88(6) . . ?
 O1 Th1 C4 84.94(9) . . ?
 O1 Th1 C3 92.99(9) . . ?
 O1 Th1 C2 125.27(9) . . ?
 O1 Th1 C1 116.25(9) . . ?
 C4 Th1 Cl4 114.78(7) . . ?
 C4 Th1 Cl2 156.56(7) . . ?
 C4 Th1 Cl3 130.48(7) . . ?
 C4 Th1 Cl1 91.18(7) . . ?
 C4 Th1 Mg0A 155.62(7) . . ?
 C4 Th1 C3 33.31(9) . . ?
 C4 Th1 C2 47.18(9) . . ?
 C4 Th1 C1 32.87(9) . . ?
 C3 Th1 Cl4 83.22(7) . . ?
 C3 Th1 Cl2 152.98(7) . . ?
 C3 Th1 Cl3 114.37(7) . . ?
 C3 Th1 Cl1 123.75(7) . . ?
 C3 Th1 Mg0A 122.32(6) . . ?
 C3 Th1 C2 32.81(9) . . ?
 C3 Th1 C1 47.06(9) . . ?
 C2 Th1 Cl4 91.72(7) . . ?
 C2 Th1 Cl2 155.87(7) . . ?
 C2 Th1 Cl3 86.18(7) . . ?
 C2 Th1 Cl1 113.25(7) . . ?
 C2 Th1 Mg0A 114.00(7) . . ?
 C1 Th1 Cl4 123.54(6) . . ?
 C1 Th1 Cl2 159.94(6) . . ?
 C1 Th1 Cl3 99.37(6) . . ?
 C1 Th1 Cl1 82.80(6) . . ?
 C1 Th1 Mg0A 140.60(6) . . ?
 C1 Th1 C2 32.35(9) . . ?
 Mg0A Cl4 Th1 86.00(3) . . ?
 Mg0A Cl2 Th1 85.46(3) . . ?
 Mg0A Cl3 Th1 84.60(3) . . ?
 C1 Si1 C00L 114.77(15) . . ?
 C1 Si1 C00O 107.97(14) . . ?
 C1 Si1 C00Y 113.22(15) . . ?
 C00L Si1 C00O 105.68(16) . . ?
 C00L Si1 C00Y 104.69(16) . . ?
 C00Y Si1 C00O 110.23(16) . . ?
 C2 Si4 C13 113.57(16) . . ?
 C2 Si4 C11 108.30(16) . . ?
 C2 Si4 C12 114.54(15) . . ?
 C13 Si4 C11 105.7(2) . . ?
 C13 Si4 C12 104.70(18) . . ?
 C12 Si4 C11 109.62(18) . . ?
 C4 Si2 C5 108.70(15) . . ?
 C4 Si2 C6 113.50(17) . . ?
 C4 Si2 C7 115.40(16) . . ?
 C5 Si2 C6 106.4(2) . . ?
 C5 Si2 C7 107.57(19) . . ?
 C6 Si2 C7 104.77(19) . . ?
 C3 Si3 C10 114.27(16) . . ?
 C3 Si3 C9 108.96(16) . . ?
 C3 Si3 C8 114.03(18) . . ?
 C10 Si3 C9 106.14(18) . . ?
 C8 Si3 C10 104.5(2) . . ?
 C8 Si3 C9 108.5(2) . . ?
 Cl4 Mg0A Th1 50.82(2) . . ?
 Cl4 Mg0A Cl3 84.70(4) . . ?
 Cl2 Mg0A Th1 52.07(3) . . ?
 Cl2 Mg0A Cl4 86.27(4) . . ?
 Cl2 Mg0A Cl3 82.27(4) . . ?
 Cl3 Mg0A Th1 49.77(2) . . ?
 O4 Mg0A Th1 122.85(7) . . ?
 O4 Mg0A Cl4 95.60(7) . . ?
 O4 Mg0A Cl2 170.53(8) . . ?
 O4 Mg0A Cl3 88.65(7) . . ?
 O4 Mg0A O2 96.48(9) . . ?
 O2 Mg0A Th1 123.30(7) . . ?
 O2 Mg0A Cl4 90.16(7) . . ?
 O2 Mg0A Cl2 92.79(7) . . ?
 O2 Mg0A Cl3 173.07(8) . . ?
 O3 Mg0A Th1 126.71(7) . . ?
 O3 Mg0A Cl4 176.78(8) . . ?
 O3 Mg0A Cl2 90.51(8) . . ?
 O3 Mg0A Cl3 94.80(7) . . ?
 O3 Mg0A O4 87.56(10) . . ?
 O3 Mg0A O2 90.08(10) . . ?
 C29 O4 Mg0A 128.56(19) . . ?
 C29 O4 C26 108.1(2) . . ?
 C26 O4 Mg0A 122.7(2) . . ?
 C17 O2 Mg0A 122.90(19) . . ?
 C17 O2 C14 108.2(3) . . ?
 C14 O2 Mg0A 125.5(2) . . ?
 C22 O3 Mg0A 125.5(2) . . ?
 C22 O3 C25 111.2(4) . . ?
 C22 O3 C25A 102.3(4) . . ?
 C25 O3 Mg0A 123.2(3) . . ?
 C25A O3 Mg0A 126.2(3) . . ?
 C015 O1 Th1 125.8(2) . . ?
 C018 O1 Th1 121.0(2) . . ?
 C018 O1 C015 105.0(3) . . ?
 Si2 C4 Th1 134.56(15) . . ?
 C3 C4 Th1 73.77(15) . . ?
 C3 C4 Si2 132.1(2) . . ?
 C1 C4 Th1 74.51(16) . . ?
 C1 C4 Si2 130.4(2) . . ?
 C1 C4 C3 89.4(2) . . ?
 Si3 C3 Th1 130.94(14) . . ?
 C4 C3 Th1 72.92(15) . . ?
 C4 C3 Si3 132.7(2) . . ?
 C2 C3 Th1 74.39(16) . . ?
 C2 C3 Si3 132.5(2) . . ?
 C2 C3 C4 89.5(2) . . ?
 Si4 C2 Th1 129.80(15) . . ?
 C3 C2 Th1 72.80(16) . . ?
 C3 C2 Si4 132.9(2) . . ?
 C1 C2 Th1 73.54(16) . . ?
 C1 C2 Si4 132.6(2) . . ?
 C1 C2 C3 90.4(2) . . ?
 Si1 C1 Th1 127.10(13) . . ?
 C4 C1 Th1 72.62(16) . . ?
 C4 C1 Si1 133.7(2) . . ?
 C2 C1 Th1 74.11(16) . . ?
 C2 C1 Si1 132.7(2) . . ?
 C2 C1 C4 90.7(2) . . ?
 Si4 C13 H13A 109.5 . . ?
 Si4 C13 H13B 109.5 . . ?
 Si4 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 Si2 C5 H5A 109.5 . . ?
 Si2 C5 H5B 109.5 . . ?
 Si2 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 Si1 C00L H00A 109.5 . . ?
 Si1 C00L H00B 109.5 . . ?
 Si1 C00L H00C 109.5 . . ?
 H00A C00L H00B 109.5 . . ?
 H00A C00L H00C 109.5 . . ?
 H00B C00L H00C 109.5 . . ?
 O2 C17 H17A 110.6 . . ?
 O2 C17 H17B 110.6 . . ?
 O2 C17 C16 105.8(3) . . ?
 H17A C17 H17B 108.7 . . ?
 C16 C17 H17A 110.6 . . ?
 C16 C17 H17B 110.6 . . ?
 O4 C29 H29A 110.7 . . ?
 O4 C29 H29B 110.7 . . ?
 O4 C29 C28 105.5(3) . . ?
 H29A C29 H29B 108.8 . . ?
 C28 C29 H29A 110.7 . . ?
 C28 C29 H29B 110.7 . . ?
 Si1 C00O H00D 109.5 . . ?
 Si1 C00O H00E 109.5 . . ?
 Si1 C00O H00F 109.5 . . ?
 H00D C00O H00E 109.5 . . ?
 H00D C00O H00F 109.5 . . ?
 H00E C00O H00F 109.5 . . ?
 Si2 C6 H6A 109.5 . . ?
 Si2 C6 H6B 109.5 . . ?
 Si2 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 Si3 C10 H10A 109.5 . . ?
 Si3 C10 H10B 109.5 . . ?
 Si3 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 Si4 C11 H11A 109.5 . . ?
 Si4 C11 H11B 109.5 . . ?
 Si4 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 H27A C27 H27B 109.0 . . ?
 C28 C27 H27A 111.1 . . ?
 C28 C27 H27B 111.1 . . ?
 C26 C27 H27A 111.1 . . ?
 C26 C27 H27B 111.1 . . ?
 C26 C27 C28 103.5(3) . . ?
 O3 C22 H22A 110.9 . . ?
 O3 C22 H22B 110.9 . . ?
 O3 C22 C23 104.4(3) . . ?
 H22A C22 H22B 108.9 . . ?
 C23 C22 H22A 110.9 . . ?
 C23 C22 H22B 110.9 . . ?
 C22 C23 H23A 110.8 . . ?
 C22 C23 H23B 110.8 . . ?
 C22 C23 C24 104.6(3) . . ?
 H23A C23 H23B 108.9 . . ?
 C24 C23 H23A 110.8 . . ?
 C24 C23 H23B 110.8 . . ?
 Si3 C9 H9A 109.5 . . ?
 Si3 C9 H9B 109.5 . . ?
 Si3 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C29 C28 H28A 111.4 . . ?
 C29 C28 H28B 111.4 . . ?
 C27 C28 C29 101.7(3) . . ?
 C27 C28 H28A 111.4 . . ?
 C27 C28 H28B 111.4 . . ?
 H28A C28 H28B 109.3 . . ?
 C21 O5 C18A 112.9(5) . . ?
 C18 O5 C21 97.7(11) . . ?
 Si1 C00Y H00G 109.5 . . ?
 Si1 C00Y H00H 109.5 . . ?
 Si1 C00Y H00I 109.5 . . ?
 H00G C00Y H00H 109.5 . . ?
 H00G C00Y H00I 109.5 . . ?
 H00H C00Y H00I 109.5 . . ?
 Si2 C7 H7A 109.5 . . ?
 Si2 C7 H7B 109.5 . . ?
 Si2 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 O2 C14 H14A 109.9 . . ?
 O2 C14 H14B 109.9 . . ?
 O2 C14 H14C 110.8 . . ?
 O2 C14 H14D 110.8 . . ?
 O2 C14 C15 108.7(4) . . ?
 H14A C14 H14B 108.3 . . ?
 H14C C14 H14D 108.9 . . ?
 C15 C14 H14A 109.9 . . ?
 C15 C14 H14B 109.9 . . ?
 C15A C14 O2 104.6(8) . . ?
 C15A C14 H14C 110.8 . . ?
 C15A C14 H14D 110.8 . . ?
 O4 C26 C27 106.3(3) . . ?
 O4 C26 H26A 110.5 . . ?
 O4 C26 H26B 110.5 . . ?
 C27 C26 H26A 110.5 . . ?
 C27 C26 H26B 110.5 . . ?
 H26A C26 H26B 108.7 . . ?
 Si4 C12 H12A 109.5 . . ?
 Si4 C12 H12B 109.5 . . ?
 Si4 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C23 C24 H24A 110.6 . . ?
 C23 C24 H24B 110.6 . . ?
 C23 C24 H24C 110.8 . . ?
 C23 C24 H24D 110.8 . . ?
 H24A C24 H24B 108.8 . . ?
 H24C C24 H24D 108.9 . . ?
 C25 C24 C23 105.5(4) . . ?
 C25 C24 H24A 110.6 . . ?
 C25 C24 H24B 110.6 . . ?
 C25A C24 C23 104.8(4) . . ?
 C25A C24 H24C 110.8 . . ?
 C25A C24 H24D 110.8 . . ?
 Si3 C8 H8A 109.5 . . ?
 Si3 C8 H8B 109.5 . . ?
 Si3 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 O1 C015 H01A 110.1 . . ?
 O1 C015 H01B 110.1 . . ?
 H01A C015 H01B 108.4 . . ?
 C01B C015 O1 108.0(4) . . ?
 C01B C015 H01A 110.1 . . ?
 C01B C015 H01B 110.1 . . ?
 H20A C20 H20B 109.0 . . ?
 C21 C20 H20A 111.1 . . ?
 C21 C20 H20B 111.1 . . ?
 C19 C20 H20A 111.1 . . ?
 C19 C20 H20B 111.1 . . ?
 C19 C20 C21 103.5(4) . . ?
 C17 C16 H16A 110.8 . . ?
 C17 C16 H16B 110.8 . . ?
 C17 C16 H16C 111.2 . . ?
 C17 C16 H16D 111.2 . . ?
 C17 C16 C15 104.9(4) . . ?
 H16A C16 H16B 108.8 . . ?
 H16C C16 H16D 109.1 . . ?
 C15 C16 H16A 110.8 . . ?
 C15 C16 H16B 110.8 . . ?
 C15A C16 C17 102.7(7) . . ?
 C15A C16 H16C 111.2 . . ?
 C15A C16 H16D 111.2 . . ?
 O1 C018 H01C 110.3 . . ?
 O1 C018 H01D 110.3 . . ?
 O1 C018 C019 107.1(4) . . ?
 H01C C018 H01D 108.6 . . ?
 C019 C018 H01C 110.3 . . ?
 C019 C018 H01D 110.3 . . ?
 C018 C019 H01E 110.8 . . ?
 C018 C019 H01F 110.8 . . ?
 C018 C019 C01B 104.5(3) . . ?
 H01E C019 H01F 108.9 . . ?
 C01B C019 H01E 110.8 . . ?
 C01B C019 H01F 110.8 . . ?
 O5 C21 C20 105.3(4) . . ?
 O5 C21 H21A 110.7 . . ?
 O5 C21 H21B 110.7 . . ?
 C20 C21 H21A 110.7 . . ?
 C20 C21 H21B 110.7 . . ?
 H21A C21 H21B 108.8 . . ?
 C015 C01B C019 107.0(4) . . ?
 C015 C01B H01G 110.3 . . ?
 C015 C01B H01H 110.3 . . ?
 C019 C01B H01G 110.3 . . ?
 C019 C01B H01H 110.3 . . ?
 H01G C01B H01H 108.6 . . ?
 C20 C19 H19A 111.7 . . ?
 C20 C19 H19B 111.7 . . ?
 C20 C19 H19C 110.0 . . ?
 C20 C19 H19D 110.0 . . ?
 H19A C19 H19B 109.4 . . ?
 H19C C19 H19D 108.3 . . ?
 C18 C19 C20 100.6(10) . . ?
 C18 C19 H19A 111.7 . . ?
 C18 C19 H19B 111.7 . . ?
 C18A C19 C20 108.7(5) . . ?
 C18A C19 H19C 110.0 . . ?
 C18A C19 H19D 110.0 . . ?
 C14 C15 C16 102.5(6) . . ?
 C14 C15 H15A 111.3 . . ?
 C14 C15 H15B 111.3 . . ?
 C16 C15 H15A 111.3 . . ?
 C16 C15 H15B 111.3 . . ?
 H15A C15 H15B 109.2 . . ?
 O3 C25 H25A 111.1 . . ?
 O3 C25 H25B 111.1 . . ?
 C24 C25 O3 103.4(6) . . ?
 C24 C25 H25A 111.1 . . ?
 C24 C25 H25B 111.1 . . ?
 H25A C25 H25B 109.0 . . ?
 O5 C18 C19 109.1(14) . . ?
 O5 C18 H18A 109.9 . . ?
 O5 C18 H18B 109.9 . . ?
 C19 C18 H18A 109.9 . . ?
 C19 C18 H18B 109.9 . . ?
 H18A C18 H18B 108.3 . . ?
 O5 C18A C19 104.4(7) . . ?
 O5 C18A H18C 110.9 . . ?
 O5 C18A H18D 110.9 . . ?
 C19 C18A H18C 110.9 . . ?
 C19 C18A H18D 110.9 . . ?
 H18C C18A H18D 108.9 . . ?
 O3 C25A C24 104.5(5) . . ?
 O3 C25A H25C 110.8 . . ?
 O3 C25A H25D 110.8 . . ?
 C24 C25A H25C 110.8 . . ?
 C24 C25A H25D 110.8 . . ?
 H25C C25A H25D 108.9 . . ?
 C14 C15A C16 112.4(10) . . ?
 C14 C15A H15C 109.1 . . ?
 C14 C15A H15D 109.1 . . ?
 C16 C15A H15C 109.1 . . ?
 C16 C15A H15D 109.1 . . ?
 H15C C15A H15D 107.9 . . ?

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 O1 C015 C01B -176.6(4) . . . . ?
 Th1 O1 C018 C019 178.5(3) . . . . ?
 Th1 C4 C3 Si3 -130.5(3) . . . . ?
 Th1 C4 C3 C2 73.82(16) . . . . ?
 Th1 C4 C1 Si1 125.1(3) . . . . ?
 Th1 C4 C1 C2 -73.10(16) . . . . ?
 Th1 C3 C2 Si4 -128.8(3) . . . . ?
 Th1 C3 C2 C1 72.61(16) . . . . ?
 Th1 C2 C1 Si1 -126.2(3) . . . . ?
 Th1 C2 C1 C4 71.69(16) . . . . ?
 Si4 C2 C1 Th1 129.4(3) . . . . ?
 Si4 C2 C1 Si1 3.2(5) . . . . ?
 Si4 C2 C1 C4 -158.9(3) . . . . ?
 Si2 C4 C3 Th1 136.2(3) . . . . ?
 Si2 C4 C3 Si3 5.7(5) . . . . ?
 Si2 C4 C3 C2 -150.0(3) . . . . ?
 Si2 C4 C1 Th1 -136.1(3) . . . . ?
 Si2 C4 C1 Si1 -10.9(5) . . . . ?
 Si2 C4 C1 C2 150.8(3) . . . . ?
 Si3 C3 C2 Th1 131.8(3) . . . . ?
 Si3 C3 C2 Si4 3.0(5) . . . . ?
 Si3 C3 C2 C1 -155.5(3) . . . . ?
 Mg0A O4 C29 C28 -153.0(2) . . . . ?
 Mg0A O4 C26 C27 177.9(2) . . . . ?
 Mg0A O2 C17 C16 149.7(3) . . . . ?
 Mg0A O2 C14 C15 -169.5(6) . . . . ?
 Mg0A O2 C14 C15A -137.0(13) . . . . ?
 Mg0A O3 C22 C23 -163.0(2) . . . . ?
 Mg0A O3 C25 C24 -176.0(4) . . . . ?
 Mg0A O3 C25A C24 164.6(4) . . . . ?
 O4 C29 C28 C27 -34.7(4) . . . . ?
 O2 C17 C16 C15 26.2(7) . . . . ?
 O2 C17 C16 C15A -4.6(13) . . . . ?
 O2 C14 C15 C16 25.8(9) . . . . ?
 O2 C14 C15A C16 -27(2) . . . . ?
 O3 C22 C23 C24 -27.7(4) . . . . ?
 O1 C015 C01B C019 17.1(7) . . . . ?
 O1 C018 C019 C01B -17.9(6) . . . . ?
 C4 C3 C2 Th1 -72.40(15) . . . . ?
 C4 C3 C2 Si4 158.8(3) . . . . ?
 C4 C3 C2 C1 0.2(2) . . . . ?
 C3 C4 C1 Th1 73.31(15) . . . . ?
 C3 C4 C1 Si1 -161.6(3) . . . . ?
 C3 C4 C1 C2 0.2(2) . . . . ?
 C3 C2 C1 Th1 -71.91(16) . . . . ?
 C3 C2 C1 Si1 161.9(2) . . . . ?
 C3 C2 C1 C4 -0.2(2) . . . . ?
 C1 C4 C3 Th1 -74.03(15) . . . . ?
 C1 C4 C3 Si3 155.5(3) . . . . ?
 C1 C4 C3 C2 -0.2(2) . . . . ?
 C13 Si4 C2 Th1 79.2(2) . . . . ?
 C13 Si4 C2 C3 -176.4(3) . . . . ?
 C13 Si4 C2 C1 -26.2(4) . . . . ?
 C5 Si2 C4 Th1 -163.6(2) . . . . ?
 C5 Si2 C4 C3 85.2(3) . . . . ?
 C5 Si2 C4 C1 -53.4(3) . . . . ?
 C00L Si1 C1 Th1 80.8(2) . . . . ?
 C00L Si1 C1 C4 -21.0(3) . . . . ?
 C00L Si1 C1 C2 -175.9(3) . . . . ?
 C17 O2 C14 C15 -10.1(7) . . . . ?
 C17 O2 C14 C15A 22.5(14) . . . . ?
 C17 C16 C15 C14 -31.5(8) . . . . ?
 C17 C16 C15A C14 20(2) . . . . ?
 C29 O4 C26 C27 6.3(4) . . . . ?
 C00O Si1 C1 Th1 -161.63(16) . . . . ?
 C00O Si1 C1 C4 96.5(3) . . . . ?
 C00O Si1 C1 C2 -58.3(3) . . . . ?
 C6 Si2 C4 Th1 78.3(3) . . . . ?
 C6 Si2 C4 C3 -32.9(4) . . . . ?
 C6 Si2 C4 C1 -171.5(3) . . . . ?
 C10 Si3 C3 Th1 78.1(2) . . . . ?
 C10 Si3 C3 C4 -176.1(3) . . . . ?
 C10 Si3 C3 C2 -30.1(4) . . . . ?
 C11 Si4 C2 Th1 -163.6(2) . . . . ?
 C11 Si4 C2 C3 -59.3(3) . . . . ?
 C11 Si4 C2 C1 90.9(3) . . . . ?
 C22 O3 C25 C24 9.1(10) . . . . ?
 C22 O3 C25A C24 -41.9(8) . . . . ?
 C22 C23 C24 C25 34.1(7) . . . . ?
 C22 C23 C24 C25A 1.9(7) . . . . ?
 C23 C24 C25 O3 -26.2(9) . . . . ?
 C23 C24 C25A O3 24.3(9) . . . . ?
 C9 Si3 C3 Th1 -163.3(2) . . . . ?
 C9 Si3 C3 C4 -57.6(3) . . . . ?
 C9 Si3 C3 C2 88.4(3) . . . . ?
 C28 C27 C26 O4 -28.1(4) . . . . ?
 C00Y Si1 C1 Th1 -39.3(2) . . . . ?
 C00Y Si1 C1 C4 -141.1(3) . . . . ?
 C00Y Si1 C1 C2 64.0(3) . . . . ?
 C7 Si2 C4 Th1 -42.7(3) . . . . ?
 C7 Si2 C4 C3 -153.9(3) . . . . ?
 C7 Si2 C4 C1 67.5(3) . . . . ?
 C14 O2 C17 C16 -10.4(4) . . . . ?
 C26 O4 C29 C28 17.9(4) . . . . ?
 C26 C27 C28 C29 38.0(4) . . . . ?
 C12 Si4 C2 Th1 -41.0(3) . . . . ?
 C12 Si4 C2 C3 63.4(3) . . . . ?
 C12 Si4 C2 C1 -146.4(3) . . . . ?
 C8 Si3 C3 Th1 -41.9(3) . . . . ?
 C8 Si3 C3 C4 63.8(3) . . . . ?
 C8 Si3 C3 C2 -150.2(3) . . . . ?
 C015 O1 C018 C019 28.4(6) . . . . ?
 C20 C19 C18 O5 39(2) . . . . ?
 C20 C19 C18A O5 -18.8(12) . . . . ?
 C018 O1 C015 C01B -28.3(6) . . . . ?
 C018 C019 C01B C015 0.5(6) . . . . ?
 C21 O5 C18 C19 -50(2) . . . . ?
 C21 O5 C18A C19 6.5(13) . . . . ?
 C21 C20 C19 C18 -10.5(15) . . . . ?
 C21 C20 C19 C18A 23.3(9) . . . . ?
 C19 C20 C21 O5 -18.5(6) . . . . ?
 C25 O3 C22 C23 11.7(7) . . . . ?
 C18 O5 C21 C20 39.9(13) . . . . ?
 C18A O5 C21 C20 7.9(9) . . . . ?
 C25A O3 C22 C23 43.1(6) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max  4.254
_oxdiff_exptl_absorpt_empirical_full_min  0.692
