#------------------------------------------------------------------------------
#$Date: 2021-11-06 01:55:48 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708731
loop_
_publ_author_name
'Pöcheim, Alexander'
'Albers, Lena'
'Müller, Thomas'
'Baumgartner, Judith'
'Marschner, Christoph'
_publ_section_title
;
 Silole Allylic Anions Instead of Silanides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02363B
_journal_year                    2021
_chemical_formula_moiety         'C37 H73 Si10, C20 H40 Br Mg O5, C4 H8 O'
_chemical_formula_sum            'C61 H119 Br Mg O6 Si10'
_chemical_formula_weight         1333.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-10-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2021-10-25 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                101.384(4)
_cell_angle_beta                 98.071(4)
_cell_angle_gamma                119.395(4)
_cell_formula_units_Z            2
_cell_length_a                   16.567(3)
_cell_length_b                   16.634(3)
_cell_length_c                   17.495(3)
_cell_measurement_reflns_used    1022
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.50
_cell_volume                     3955.8(12)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.1387
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29478
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.422
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_voltage           20.0
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.700900
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0574 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.7009.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         14514
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0836
_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)+(0.0836P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8407
_reflns_number_total             14514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02363b2.cif
_cod_data_source_block           sadp-1_BrMg[4a]_1354j
_cod_original_cell_volume        3955.8(13)
_cod_database_code               7708731
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.858
_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. Uiso/Uaniso restraints and constraints
C25 \\sim C25A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C24 \\sim C24A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Sof(H26C)=Sof(H26D)=Sof(H27C)=Sof(H27D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=
 Sof(C24A)=Sof(H24C)=Sof(H24D)=1-FVAR(1)
 Sof(H26A)=Sof(H26B)=Sof(H27A)=Sof(H27B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C26(H26C,H26D), C27(H27A,H27B), C27(H27C,H27D), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
  C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C65(H65A,H65B), C24(H24A,H24B), C25(H25A,H25B), C25A(H25C,H25D), C24A(H24C,
 H24D)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C28(H28), C31(H31), C32(H32),
 C33(H33)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Si1 Si 0.07503(11) 0.38970(11) 0.13056(9) 0.0252(4) Uani 1 1 d . . . . .
Si2 Si -0.11112(10) 0.24811(10) 0.18868(9) 0.0220(3) Uani 1 1 d . . . . .
Si3 Si -0.19961(10) 0.08055(11) 0.10648(9) 0.0242(4) Uani 1 1 d . . . . .
Si4 Si -0.24890(11) 0.05686(12) -0.03324(10) 0.0337(4) Uani 1 1 d . . . . .
Si5 Si -0.34124(11) -0.00233(12) 0.14656(11) 0.0373(4) Uani 1 1 d . . . . .
Si6 Si -0.11362(11) 0.00359(12) 0.11984(10) 0.0313(4) Uani 1 1 d . . . . .
Si7 Si 0.15974(11) 0.60464(11) 0.24762(9) 0.0256(4) Uani 1 1 d . . . . .
Si8 Si 0.28799(10) 0.69811(11) 0.36623(9) 0.0222(3) Uani 1 1 d . . . . .
Si9 Si 0.42107(11) 0.82166(11) 0.34033(10) 0.0299(4) Uani 1 1 d . . . . .
Si10 Si 0.24619(12) 0.75946(12) 0.47538(10) 0.0337(4) Uani 1 1 d . . . . .
Mg1 Mg 0.66483(13) 0.56301(14) 0.19849(11) 0.0278(4) Uani 1 1 d . . . . .
Br1 Br 0.64104(5) 0.67181(5) 0.12539(4) 0.0422(2) Uani 1 1 d . . . . .
O1 O 0.6883(3) 0.4758(3) 0.2608(2) 0.0409(11) Uani 1 1 d . . . . .
O2 O 0.8167(3) 0.6469(3) 0.2156(2) 0.0383(10) Uani 1 1 d . . . . .
O3 O 0.5185(3) 0.4714(3) 0.1858(2) 0.0354(10) Uani 1 1 d . . . . .
O4 O 0.6530(3) 0.4679(3) 0.0902(2) 0.0354(10) Uani 1 1 d . . . . .
O5 O 0.6808(3) 0.6493(3) 0.3158(2) 0.0347(10) Uani 1 1 d . . . . .
O6 O 0.6432(6) 0.7779(6) 0.6784(5) 0.148(3) Uani 1 1 d . . . . .
C1 C 0.1242(4) 0.3282(4) 0.0685(3) 0.0376(15) Uani 1 1 d . . . . .
H1A H 0.156669 0.306915 0.103136 0.056 Uiso 1 1 calc R U . . .
H1B H 0.170492 0.373688 0.045478 0.056 Uiso 1 1 calc R U . . .
H1C H 0.071249 0.271758 0.024488 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0053(4) 0.4134(4) 0.0532(3) 0.0404(16) Uani 1 1 d . . . . .
H2A H -0.046124 0.351667 0.013177 0.061 Uiso 1 1 calc R U . . .
H2B H 0.048730 0.454587 0.025837 0.061 Uiso 1 1 calc R U . . .
H2C H -0.023191 0.446252 0.080435 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1774(4) 0.5021(4) 0.2126(3) 0.0225(12) Uani 1 1 d . . . . .
H3 H 0.239175 0.525677 0.197077 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1796(4) 0.4605(4) 0.2833(3) 0.0233(12) Uani 1 1 d . . . . .
C5 C 0.0945(4) 0.3742(4) 0.2742(3) 0.0208(12) Uani 1 1 d . . . . .
C6 C 0.0168(3) 0.3277(4) 0.2004(3) 0.0197(11) Uani 1 1 d . . . . .
C7 C 0.0820(3) 0.3342(4) 0.3445(3) 0.0217(12) Uani 1 1 d . . . . .
C8 C 0.0504(4) 0.2061(5) 0.4038(4) 0.0443(17) Uani 1 1 d . . . . .
H8 H 0.039850 0.143645 0.399406 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0638(4) 0.2423(4) 0.3374(4) 0.0328(14) Uani 1 1 d . . . . .
H9 H 0.060389 0.203543 0.287695 0.039 Uiso 1 1 calc R U . . .
C10 C 0.0524(4) 0.2602(5) 0.4745(4) 0.0466(17) Uani 1 1 d . . . . .
H10 H 0.041626 0.234759 0.518689 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0854(4) 0.3885(4) 0.4179(3) 0.0296(13) Uani 1 1 d . . . . .
H11 H 0.098628 0.452144 0.423959 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0699(4) 0.3517(5) 0.4817(4) 0.0408(16) Uani 1 1 d . . . . .
H12 H 0.071370 0.389459 0.530888 0.049 Uiso 1 1 calc R U . . .
C13 C -0.1803(4) 0.2965(4) 0.1405(4) 0.0345(14) Uani 1 1 d . . . . .
H13A H -0.158328 0.361257 0.175552 0.052 Uiso 1 1 calc R U . . .
H13B H -0.249330 0.252897 0.133416 0.052 Uiso 1 1 calc R U . . .
H13C H -0.169058 0.300508 0.087432 0.052 Uiso 1 1 calc R U . . .
C14 C -0.1425(4) 0.2463(4) 0.2881(3) 0.0323(14) Uani 1 1 d . . . . .
H14A H -0.118332 0.212714 0.314836 0.048 Uiso 1 1 calc R U . . .
H14B H -0.212716 0.212142 0.277966 0.048 Uiso 1 1 calc R U . . .
H14C H -0.112836 0.312959 0.323202 0.048 Uiso 1 1 calc R U . . .
C15 C -0.4295(5) -0.1289(5) 0.0791(4) 0.0570(19) Uani 1 1 d . . . . .
H15A H -0.481692 -0.161231 0.103571 0.086 Uiso 1 1 calc R U . . .
H15B H -0.396846 -0.164404 0.072081 0.086 Uiso 1 1 calc R U . . .
H15C H -0.456236 -0.127443 0.026065 0.086 Uiso 1 1 calc R U . . .
C16 C -0.4070(4) 0.0623(5) 0.1491(5) 0.057(2) Uani 1 1 d . . . . .
H16A H -0.426930 0.064576 0.094465 0.086 Uiso 1 1 calc R U . . .
H16B H -0.364480 0.128562 0.186285 0.086 Uiso 1 1 calc R U . . .
H16C H -0.464150 0.027735 0.167756 0.086 Uiso 1 1 calc R U . . .
C17 C -0.3133(5) -0.0131(5) 0.2509(4) 0.0542(19) Uani 1 1 d . . . . .
H17A H -0.367516 -0.025717 0.273782 0.081 Uiso 1 1 calc R U . . .
H17B H -0.254988 0.047538 0.286032 0.081 Uiso 1 1 calc R U . . .
H17C H -0.302859 -0.066687 0.247111 0.081 Uiso 1 1 calc R U . . .
C18 C -0.3386(5) -0.0731(5) -0.0953(4) 0.062(2) Uani 1 1 d . . . . .
H18A H -0.353851 -0.077678 -0.152745 0.093 Uiso 1 1 calc R U . . .
H18B H -0.397627 -0.097080 -0.077655 0.093 Uiso 1 1 calc R U . . .
H18C H -0.311158 -0.112423 -0.087777 0.093 Uiso 1 1 calc R U . . .
C19 C -0.3079(5) 0.1237(5) -0.0568(4) 0.059(2) Uani 1 1 d . . . . .
H19A H -0.259425 0.193397 -0.039289 0.088 Uiso 1 1 calc R U . . .
H19B H -0.357459 0.111346 -0.027961 0.088 Uiso 1 1 calc R U . . .
H19C H -0.337887 0.101321 -0.115334 0.088 Uiso 1 1 calc R U . . .
C20 C -0.1430(5) 0.0997(5) -0.0768(4) 0.059(2) Uani 1 1 d . . . . .
H20A H -0.164897 0.090641 -0.134605 0.088 Uiso 1 1 calc R U . . .
H20B H -0.113174 0.062271 -0.070233 0.088 Uiso 1 1 calc R U . . .
H20C H -0.095690 0.168673 -0.048231 0.088 Uiso 1 1 calc R U . . .
C21 C 0.0115(4) 0.0841(4) 0.1113(4) 0.0400(15) Uani 1 1 d . . . . .
H21A H 0.051948 0.059501 0.127771 0.060 Uiso 1 1 calc R U . . .
H21B H 0.039508 0.150306 0.146774 0.060 Uiso 1 1 calc R U . . .
H21C H 0.008178 0.084393 0.055014 0.060 Uiso 1 1 calc R U . . .
C22 C -0.1717(5) -0.1164(4) 0.0395(4) 0.0484(17) Uani 1 1 d . . . . .
H22A H -0.171190 -0.106452 -0.013855 0.073 Uiso 1 1 calc R U . . .
H22B H -0.238373 -0.158176 0.040446 0.073 Uiso 1 1 calc R U . . .
H22C H -0.135759 -0.147444 0.049855 0.073 Uiso 1 1 calc R U . . .
C23 C -0.1038(5) -0.0209(5) 0.2199(4) 0.0430(16) Uani 1 1 d . . . . .
H23A H -0.163441 -0.080160 0.216992 0.065 Uiso 1 1 calc R U . . .
H23B H -0.093537 0.033830 0.262635 0.065 Uiso 1 1 calc R U . . .
H23C H -0.049291 -0.029181 0.232325 0.065 Uiso 1 1 calc R U . . .
C26 C 0.6134(6) 0.3881(6) 0.2726(5) 0.070(2) Uani 1 1 d . . . . .
H26A H 0.584719 0.405648 0.313798 0.084 Uiso 0.61(3) 1 calc R U P A 1
H26B H 0.561743 0.346639 0.221063 0.084 Uiso 0.61(3) 1 calc R U P A 1
H26C H 0.582594 0.330601 0.223837 0.084 Uiso 0.39(3) 1 calc R U P A 2
H26D H 0.563957 0.396261 0.292391 0.084 Uiso 0.39(3) 1 calc R U P A 2
C27 C 0.7817(5) 0.4937(6) 0.2998(4) 0.064(2) Uani 1 1 d . . . . .
H27A H 0.826845 0.563000 0.331446 0.077 Uiso 0.61(3) 1 calc R U P A 1
H27B H 0.810243 0.474962 0.259095 0.077 Uiso 0.61(3) 1 calc R U P A 1
H27C H 0.820766 0.502631 0.260663 0.077 Uiso 0.39(3) 1 calc R U P A 2
H27D H 0.816280 0.554126 0.346223 0.077 Uiso 0.39(3) 1 calc R U P A 2
C28 C 0.4031(4) 0.6498(4) 0.4581(3) 0.0279(13) Uani 1 1 d . . . . .
H28 H 0.439842 0.717855 0.484412 0.033 Uiso 1 1 calc R U . . .
C29 C 0.3219(4) 0.6107(4) 0.3923(3) 0.0231(12) Uani 1 1 d . . . . .
C30 C 0.2664(3) 0.5100(4) 0.3524(3) 0.0200(12) Uani 1 1 d . . . . .
C31 C 0.2994(4) 0.4549(4) 0.3815(3) 0.0274(13) Uani 1 1 d . . . . .
H31 H 0.265048 0.387086 0.354811 0.033 Uiso 1 1 calc R U . . .
C32 C 0.3793(4) 0.4949(4) 0.4467(3) 0.0307(14) Uani 1 1 d . . . . .
H32 H 0.397838 0.454347 0.464256 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4320(4) 0.5930(4) 0.4864(3) 0.0334(14) Uani 1 1 d . . . . .
H33 H 0.486513 0.621001 0.531752 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3949(5) 0.9108(4) 0.3116(4) 0.0482(17) Uani 1 1 d . . . . .
H34A H 0.450500 0.959083 0.298038 0.072 Uiso 1 1 calc R U . . .
H34B H 0.382372 0.943332 0.357255 0.072 Uiso 1 1 calc R U . . .
H34C H 0.338121 0.876601 0.264451 0.072 Uiso 1 1 calc R U . . .
C35 C 0.5320(4) 0.8930(4) 0.4290(4) 0.0456(17) Uani 1 1 d . . . . .
H35A H 0.587102 0.936429 0.411881 0.068 Uiso 1 1 calc R U . . .
H35B H 0.544998 0.848352 0.449186 0.068 Uiso 1 1 calc R U . . .
H35C H 0.521838 0.931370 0.472321 0.068 Uiso 1 1 calc R U . . .
C36 C 0.4484(5) 0.7609(5) 0.2548(4) 0.0552(19) Uani 1 1 d . . . . .
H36A H 0.400775 0.741057 0.203665 0.083 Uiso 1 1 calc R U . . .
H36B H 0.445572 0.703575 0.264353 0.083 Uiso 1 1 calc R U . . .
H36C H 0.513044 0.806175 0.251540 0.083 Uiso 1 1 calc R U . . .
C37 C 0.3493(5) 0.8327(5) 0.5699(4) 0.0475(17) Uani 1 1 d . . . . .
H37A H 0.325921 0.848472 0.615603 0.071 Uiso 1 1 calc R U . . .
H37B H 0.398257 0.892843 0.562454 0.071 Uiso 1 1 calc R U . . .
H37C H 0.377676 0.795212 0.581273 0.071 Uiso 1 1 calc R U . . .
C38 C 0.2018(5) 0.8392(5) 0.4506(4) 0.062(2) Uani 1 1 d . . . . .
H38A H 0.179514 0.859284 0.495380 0.093 Uiso 1 1 calc R U . . .
H38B H 0.148289 0.802774 0.400724 0.093 Uiso 1 1 calc R U . . .
H38C H 0.254456 0.896667 0.442846 0.093 Uiso 1 1 calc R U . . .
C39 C 0.1474(4) 0.6539(5) 0.4966(3) 0.0459(17) Uani 1 1 d . . . . .
H39A H 0.170219 0.612647 0.509922 0.069 Uiso 1 1 calc R U . . .
H39B H 0.091555 0.616138 0.448537 0.069 Uiso 1 1 calc R U . . .
H39C H 0.128720 0.677601 0.542502 0.069 Uiso 1 1 calc R U . . .
C40 C 0.0395(4) 0.5611(4) 0.2688(3) 0.0339(14) Uani 1 1 d . . . . .
H40A H -0.011047 0.531893 0.217431 0.051 Uiso 1 1 calc R U . . .
H40B H 0.040285 0.616116 0.302716 0.051 Uiso 1 1 calc R U . . .
H40C H 0.026398 0.512700 0.297191 0.051 Uiso 1 1 calc R U . . .
C41 C 0.1681(4) 0.6733(4) 0.1723(4) 0.0412(16) Uani 1 1 d . . . . .
H41A H 0.228738 0.693979 0.157754 0.062 Uiso 1 1 calc R U . . .
H41B H 0.166042 0.730499 0.196461 0.062 Uiso 1 1 calc R U . . .
H41C H 0.113698 0.631262 0.123405 0.062 Uiso 1 1 calc R U . . .
C42 C 0.6351(6) 0.4027(5) -0.0477(4) 0.0563(19) Uani 1 1 d . . . . .
H42A H 0.666217 0.431033 -0.087949 0.068 Uiso 1 1 calc R U . . .
H42B H 0.571049 0.343473 -0.077012 0.068 Uiso 1 1 calc R U . . .
C43 C 0.6248(5) 0.4722(5) 0.0081(3) 0.0489(18) Uani 1 1 d . . . . .
H43A H 0.557218 0.455408 -0.005754 0.059 Uiso 1 1 calc R U . . .
H43B H 0.666984 0.538346 0.004987 0.059 Uiso 1 1 calc R U . . .
C44 C 0.6957(5) 0.3787(5) 0.0018(4) 0.0508(18) Uani 1 1 d . . . . .
H44A H 0.764959 0.423017 0.007176 0.061 Uiso 1 1 calc R U . . .
H44B H 0.677378 0.310973 -0.022330 0.061 Uiso 1 1 calc R U . . .
C45 C 0.6745(5) 0.3926(5) 0.0828(4) 0.0545(19) Uani 1 1 d . . . . .
H45A H 0.618666 0.331668 0.084328 0.065 Uiso 1 1 calc R U . . .
H45B H 0.731005 0.412788 0.127355 0.065 Uiso 1 1 calc R U . . .
C46 C 0.3601(5) 0.3407(5) 0.1417(5) 0.068(2) Uani 1 1 d . . . . .
H46A H 0.360136 0.299623 0.175619 0.082 Uiso 1 1 calc R U . . .
H46B H 0.303259 0.300839 0.093533 0.082 Uiso 1 1 calc R U . . .
C47 C 0.4511(4) 0.3858(5) 0.1173(4) 0.0519(19) Uani 1 1 d . . . . .
H47A H 0.474268 0.341018 0.107507 0.062 Uiso 1 1 calc R U . . .
H47B H 0.441684 0.403575 0.067529 0.062 Uiso 1 1 calc R U . . .
C48 C 0.3606(5) 0.4261(5) 0.1890(5) 0.068(2) Uani 1 1 d . . . . .
H48A H 0.331043 0.448904 0.152564 0.081 Uiso 1 1 calc R U . . .
H48B H 0.324578 0.409371 0.229810 0.081 Uiso 1 1 calc R U . . .
C49 C 0.4622(4) 0.5002(5) 0.2284(4) 0.056(2) Uani 1 1 d . . . . .
H49A H 0.478718 0.504762 0.286319 0.068 Uiso 1 1 calc R U . . .
H49B H 0.476052 0.564272 0.224948 0.068 Uiso 1 1 calc R U . . .
C50 C 0.9747(5) 0.7815(6) 0.2625(6) 0.078(3) Uani 1 1 d . . . . .
H50A H 1.011436 0.853338 0.280760 0.093 Uiso 1 1 calc R U . . .
H50B H 1.011851 0.759340 0.291362 0.093 Uiso 1 1 calc R U . . .
C51 C 0.9525(6) 0.7425(7) 0.1736(5) 0.082(3) Uani 1 1 d . . . . .
H51A H 1.003500 0.732919 0.159160 0.098 Uiso 1 1 calc R U . . .
H51B H 0.946928 0.787144 0.146479 0.098 Uiso 1 1 calc R U . . .
C52 C 0.8772(5) 0.7404(5) 0.2755(4) 0.060(2) Uani 1 1 d . . . . .
H52A H 0.879441 0.734296 0.330790 0.072 Uiso 1 1 calc R U . . .
H52B H 0.852428 0.782758 0.268844 0.072 Uiso 1 1 calc R U . . .
C53 C 0.8593(5) 0.6486(6) 0.1494(4) 0.069(2) Uani 1 1 d . . . . .
H53A H 0.816202 0.641912 0.099988 0.082 Uiso 1 1 calc R U . . .
H53B H 0.869824 0.594271 0.137537 0.082 Uiso 1 1 calc R U . . .
C54 C 0.6772(5) 0.7361(5) 0.3292(4) 0.0483(17) Uani 1 1 d . . . . .
H54A H 0.626072 0.727621 0.285441 0.058 Uiso 1 1 calc R U . . .
H54B H 0.739748 0.792685 0.331242 0.058 Uiso 1 1 calc R U . . .
C55 C 0.6552(6) 0.7498(6) 0.4091(5) 0.072(2) Uani 1 1 d . . . . .
H55A H 0.681921 0.819189 0.436688 0.087 Uiso 1 1 calc R U . . .
H55B H 0.584727 0.712795 0.401985 0.087 Uiso 1 1 calc R U . . .
C56 C 0.7026(6) 0.7119(5) 0.4556(4) 0.058(2) Uani 1 1 d . . . . .
H56A H 0.672277 0.691771 0.498928 0.069 Uiso 1 1 calc R U . . .
H56B H 0.772230 0.760879 0.480201 0.069 Uiso 1 1 calc R U . . .
C57 C 0.6862(5) 0.6258(5) 0.3914(3) 0.0463(17) Uani 1 1 d . . . . .
H57A H 0.740117 0.615790 0.404063 0.056 Uiso 1 1 calc R U . . .
H57B H 0.625364 0.566051 0.387756 0.056 Uiso 1 1 calc R U . . .
C61 C 0.7963(7) 0.9062(8) 0.6923(7) 0.103(3) Uani 1 1 d . . . . .
H61A H 0.827871 0.895312 0.650794 0.124 Uiso 1 1 calc R U . . .
H61B H 0.846669 0.958635 0.741211 0.124 Uiso 1 1 calc R U . . .
C62 C 0.7406(8) 0.8197(9) 0.7117(7) 0.112(4) Uani 1 1 d . . . . .
H62A H 0.759099 0.773088 0.691091 0.134 Uiso 1 1 calc R U . . .
H62B H 0.754566 0.834649 0.771375 0.134 Uiso 1 1 calc R U . . .
C63 C 0.7274(9) 0.9318(8) 0.6605(7) 0.119(4) Uani 1 1 d . . . . .
H63A H 0.737869 0.990177 0.699607 0.143 Uiso 1 1 calc R U . . .
H63B H 0.734857 0.944703 0.608287 0.143 Uiso 1 1 calc R U . . .
C65 C 0.6327(9) 0.8486(10) 0.6494(7) 0.123(4) Uani 1 1 d . . . . .
H65A H 0.596287 0.868776 0.679942 0.148 Uiso 1 1 calc R U . . .
H65B H 0.596511 0.819905 0.591239 0.148 Uiso 1 1 calc R U . . .
C24 C 0.759(4) 0.429(3) 0.356(2) 0.099(12) Uani 0.61(3) 1 d . U P A 1
H24A H 0.753648 0.460775 0.407646 0.119 Uiso 0.61(3) 1 calc R U P A 1
H24B H 0.807526 0.412077 0.367205 0.119 Uiso 0.61(3) 1 calc R U P A 1
C25 C 0.6543(16) 0.3351(16) 0.2993(14) 0.080(6) Uani 0.61(3) 1 d . U P A 1
H25A H 0.660624 0.294855 0.253504 0.096 Uiso 0.61(3) 1 calc R U P A 1
H25B H 0.617335 0.294419 0.331059 0.096 Uiso 0.61(3) 1 calc R U P A 1
C25A C 0.693(2) 0.388(3) 0.347(3) 0.076(10) Uani 0.39(3) 1 d . U P A 2
H25C H 0.703830 0.431867 0.399755 0.091 Uiso 0.39(3) 1 calc R U P A 2
H25D H 0.665991 0.321697 0.351162 0.091 Uiso 0.39(3) 1 calc R U P A 2
C24A C 0.771(6) 0.416(5) 0.327(3) 0.085(12) Uani 0.39(3) 1 d . U P A 2
H24C H 0.765754 0.364691 0.283679 0.102 Uiso 0.39(3) 1 calc R U P A 2
H24D H 0.825277 0.438419 0.374515 0.102 Uiso 0.39(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Si1 C2 103.5(3) . . ?
C1 Si1 C3 109.8(2) . . ?
C2 Si1 C3 114.7(3) . . ?
C6 Si1 C1 113.9(3) . . ?
C6 Si1 C2 119.6(3) . . ?
C6 Si1 C3 95.4(2) . . ?
C6 Si2 Si3 121.42(17) . . ?
C6 Si2 C13 109.6(2) . . ?
C6 Si2 C14 113.6(2) . . ?
C13 Si2 Si3 102.43(18) . . ?
C14 Si2 Si3 105.13(19) . . ?
C14 Si2 C13 102.5(3) . . ?
Si4 Si3 Si2 113.77(8) . . ?
Si4 Si3 Si5 106.70(8) . . ?
Si5 Si3 Si2 107.80(8) . . ?
Si6 Si3 Si2 113.63(8) . . ?
Si6 Si3 Si4 106.27(8) . . ?
Si6 Si3 Si5 108.34(8) . . ?
C18 Si4 Si3 114.1(2) . . ?
C18 Si4 C20 106.5(3) . . ?
C19 Si4 Si3 113.3(2) . . ?
C19 Si4 C18 104.9(3) . . ?
C19 Si4 C20 106.6(3) . . ?
C20 Si4 Si3 110.8(2) . . ?
C15 Si5 Si3 114.4(2) . . ?
C15 Si5 C16 106.3(3) . . ?
C15 Si5 C17 105.5(3) . . ?
C16 Si5 Si3 111.2(2) . . ?
C16 Si5 C17 107.6(3) . . ?
C17 Si5 Si3 111.4(2) . . ?
C21 Si6 Si3 108.8(2) . . ?
C22 Si6 Si3 112.7(2) . . ?
C22 Si6 C21 108.0(3) . . ?
C22 Si6 C23 106.4(3) . . ?
C23 Si6 Si3 112.0(2) . . ?
C23 Si6 C21 108.8(3) . . ?
C3 Si7 Si8 100.02(17) . . ?
C3 Si7 C40 111.6(2) . . ?
C3 Si7 C41 113.2(3) . . ?
C40 Si7 Si8 112.21(19) . . ?
C40 Si7 C41 107.6(3) . . ?
C41 Si7 Si8 112.27(19) . . ?
Si7 Si8 Si9 110.31(8) . . ?
Si10 Si8 Si7 113.36(8) . . ?
Si10 Si8 Si9 111.64(8) . . ?
C29 Si8 Si7 104.59(18) . . ?
C29 Si8 Si9 107.87(16) . . ?
C29 Si8 Si10 108.68(17) . . ?
C34 Si9 Si8 111.6(2) . . ?
C34 Si9 C35 106.8(3) . . ?
C34 Si9 C36 110.2(3) . . ?
C35 Si9 Si8 113.6(2) . . ?
C36 Si9 Si8 106.5(2) . . ?
C36 Si9 C35 108.1(3) . . ?
C37 Si10 Si8 112.7(2) . . ?
C37 Si10 C38 107.8(3) . . ?
C37 Si10 C39 108.2(3) . . ?
C38 Si10 Si8 111.2(2) . . ?
C39 Si10 Si8 107.8(2) . . ?
C39 Si10 C38 109.1(3) . . ?
O1 Mg1 Br1 178.51(15) . . ?
O1 Mg1 O2 87.60(17) . . ?
O1 Mg1 O4 86.87(16) . . ?
O1 Mg1 O5 86.25(16) . . ?
O2 Mg1 Br1 91.07(13) . . ?
O2 Mg1 O5 90.72(16) . . ?
O3 Mg1 Br1 94.43(12) . . ?
O3 Mg1 O1 86.91(17) . . ?
O3 Mg1 O2 174.43(18) . . ?
O3 Mg1 O4 90.18(16) . . ?
O3 Mg1 O5 89.88(16) . . ?
O4 Mg1 Br1 93.76(12) . . ?
O4 Mg1 O2 88.56(16) . . ?
O4 Mg1 O5 173.11(17) . . ?
O5 Mg1 Br1 93.11(12) . . ?
C26 O1 Mg1 125.7(4) . . ?
C27 O1 Mg1 126.0(4) . . ?
C27 O1 C26 108.3(5) . . ?
C52 O2 Mg1 121.7(4) . . ?
C52 O2 C53 107.1(5) . . ?
C53 O2 Mg1 122.6(4) . . ?
C47 O3 Mg1 125.3(3) . . ?
C47 O3 C49 107.6(4) . . ?
C49 O3 Mg1 124.1(3) . . ?
C43 O4 Mg1 124.1(3) . . ?
C45 O4 Mg1 127.9(3) . . ?
C45 O4 C43 108.0(4) . . ?
C54 O5 Mg1 124.1(3) . . ?
C54 O5 C57 108.9(4) . . ?
C57 O5 Mg1 126.7(3) . . ?
C62 O6 C65 106.5(8) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3 110.5 . . ?
Si7 C3 Si1 117.3(3) . . ?
Si7 C3 H3 110.5 . . ?
C4 C3 Si1 100.4(3) . . ?
C4 C3 Si7 107.2(3) . . ?
C4 C3 H3 110.5 . . ?
C5 C4 C3 114.0(4) . . ?
C5 C4 C30 125.0(5) . . ?
C30 C4 C3 121.0(4) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 C7 119.0(5) . . ?
C6 C5 C7 120.6(4) . . ?
Si2 C6 Si1 128.7(3) . . ?
C5 C6 Si1 102.9(3) . . ?
C5 C6 Si2 127.1(4) . . ?
C9 C7 C5 121.2(5) . . ?
C9 C7 C11 118.5(5) . . ?
C11 C7 C5 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C10 C8 H8 119.8 . . ?
C10 C8 C9 120.4(6) . . ?
C7 C9 C8 119.8(6) . . ?
C7 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C10 H10 120.1 . . ?
C8 C10 C12 119.9(6) . . ?
C12 C10 H10 120.1 . . ?
C7 C11 H11 119.4 . . ?
C12 C11 C7 121.3(6) . . ?
C12 C11 H11 119.4 . . ?
C10 C12 H12 119.9 . . ?
C11 C12 C10 120.1(6) . . ?
C11 C12 H12 119.9 . . ?
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 . . ?
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 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C17 H17A 109.5 . . ?
Si5 C17 H17B 109.5 . . ?
Si5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
O1 C26 H26A 109.7 . . ?
O1 C26 H26B 109.7 . . ?
O1 C26 H26C 113.0 . . ?
O1 C26 H26D 113.0 . . ?
O1 C26 C25A 93.4(11) . . ?
H26A C26 H26B 108.2 . . ?
H26C C26 H26D 110.4 . . ?
C25 C26 O1 109.9(10) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C25A C26 H26C 113.0 . . ?
C25A C26 H26D 113.0 . . ?
O1 C27 H27A 111.0 . . ?
O1 C27 H27B 111.0 . . ?
O1 C27 H27C 109.5 . . ?
O1 C27 H27D 109.5 . . ?
O1 C27 C24 104.0(18) . . ?
H27A C27 H27B 109.0 . . ?
H27C C27 H27D 108.0 . . ?
C24 C27 H27A 111.0 . . ?
C24 C27 H27B 111.0 . . ?
C24A C27 O1 111(3) . . ?
C24A C27 H27C 109.5 . . ?
C24A C27 H27D 109.5 . . ?
C29 C28 H28 118.7 . . ?
C33 C28 H28 118.7 . . ?
C33 C28 C29 122.6(5) . . ?
C28 C29 Si8 117.0(4) . . ?
C28 C29 C30 119.7(5) . . ?
C30 C29 Si8 123.2(4) . . ?
C29 C30 C4 124.7(4) . . ?
C29 C30 C31 116.1(5) . . ?
C31 C30 C4 119.2(5) . . ?
C30 C31 H31 118.4 . . ?
C32 C31 C30 123.3(5) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 121.0 . . ?
C32 C33 C28 118.0(5) . . ?
C32 C33 H33 121.0 . . ?
Si9 C34 H34A 109.5 . . ?
Si9 C34 H34B 109.5 . . ?
Si9 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si9 C35 H35A 109.5 . . ?
Si9 C35 H35B 109.5 . . ?
Si9 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si9 C36 H36A 109.5 . . ?
Si9 C36 H36B 109.5 . . ?
Si9 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si10 C37 H37A 109.5 . . ?
Si10 C37 H37B 109.5 . . ?
Si10 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si10 C38 H38A 109.5 . . ?
Si10 C38 H38B 109.5 . . ?
Si10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si10 C39 H39A 109.5 . . ?
Si10 C39 H39B 109.5 . . ?
Si10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si7 C40 H40A 109.5 . . ?
Si7 C40 H40B 109.5 . . ?
Si7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
C43 C42 C44 107.0(6) . . ?
C44 C42 H42A 110.3 . . ?
C44 C42 H42B 110.3 . . ?
O4 C43 H43A 110.3 . . ?
O4 C43 H43B 110.3 . . ?
C42 C43 O4 106.9(5) . . ?
C42 C43 H43A 110.3 . . ?
C42 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
C42 C44 H44A 111.1 . . ?
C42 C44 H44B 111.1 . . ?
C42 C44 C45 103.2(5) . . ?
H44A C44 H44B 109.1 . . ?
C45 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
O4 C45 C44 105.3(5) . . ?
O4 C45 H45A 110.7 . . ?
O4 C45 H45B 110.7 . . ?
C44 C45 H45A 110.7 . . ?
C44 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
H46A C46 H46B 109.1 . . ?
C47 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
C47 C46 C48 103.2(6) . . ?
C48 C46 H46A 111.1 . . ?
C48 C46 H46B 111.1 . . ?
O3 C47 C46 104.3(5) . . ?
O3 C47 H47A 110.9 . . ?
O3 C47 H47B 110.9 . . ?
C46 C47 H47A 110.9 . . ?
C46 C47 H47B 110.9 . . ?
H47A C47 H47B 108.9 . . ?
C46 C48 H48A 110.7 . . ?
C46 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
C49 C48 C46 105.1(6) . . ?
C49 C48 H48A 110.7 . . ?
C49 C48 H48B 110.7 . . ?
O3 C49 H49A 110.3 . . ?
O3 C49 H49B 110.3 . . ?
C48 C49 O3 107.1(5) . . ?
C48 C49 H49A 110.3 . . ?
C48 C49 H49B 110.3 . . ?
H49A C49 H49B 108.5 . . ?
H50A C50 H50B 109.2 . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C51 C50 C52 102.5(6) . . ?
C52 C50 H50A 111.3 . . ?
C52 C50 H50B 111.3 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
C50 C51 C53 105.3(7) . . ?
H51A C51 H51B 108.8 . . ?
C53 C51 H51A 110.7 . . ?
C53 C51 H51B 110.7 . . ?
O2 C52 C50 106.3(6) . . ?
O2 C52 H52A 110.5 . . ?
O2 C52 H52B 110.5 . . ?
C50 C52 H52A 110.5 . . ?
C50 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
O2 C53 C51 107.6(6) . . ?
O2 C53 H53A 110.2 . . ?
O2 C53 H53B 110.2 . . ?
C51 C53 H53A 110.2 . . ?
C51 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
O5 C54 H54A 110.8 . . ?
O5 C54 H54B 110.8 . . ?
O5 C54 C55 104.9(5) . . ?
H54A C54 H54B 108.8 . . ?
C55 C54 H54A 110.8 . . ?
C55 C54 H54B 110.8 . . ?
C54 C55 H55A 111.0 . . ?
C54 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 C54 104.0(6) . . ?
C56 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C55 C56 H56A 111.2 . . ?
C55 C56 H56B 111.2 . . ?
C55 C56 C57 102.6(6) . . ?
H56A C56 H56B 109.2 . . ?
C57 C56 H56A 111.2 . . ?
C57 C56 H56B 111.2 . . ?
O5 C57 C56 105.5(5) . . ?
O5 C57 H57A 110.6 . . ?
O5 C57 H57B 110.6 . . ?
C56 C57 H57A 110.6 . . ?
C56 C57 H57B 110.6 . . ?
H57A C57 H57B 108.8 . . ?
H61A C61 H61B 108.8 . . ?
C62 C61 H61A 110.6 . . ?
C62 C61 H61B 110.6 . . ?
C62 C61 C63 105.6(9) . . ?
C63 C61 H61A 110.6 . . ?
C63 C61 H61B 110.6 . . ?
O6 C62 C61 111.7(9) . . ?
O6 C62 H62A 109.3 . . ?
O6 C62 H62B 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C61 C63 H63A 110.6 . . ?
C61 C63 H63B 110.6 . . ?
H63A C63 H63B 108.8 . . ?
C65 C63 C61 105.6(9) . . ?
C65 C63 H63A 110.6 . . ?
C65 C63 H63B 110.6 . . ?
O6 C65 C63 109.0(9) . . ?
O6 C65 H65A 109.9 . . ?
O6 C65 H65B 109.9 . . ?
C63 C65 H65A 109.9 . . ?
C63 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C27 C24 H24A 111.7 . . ?
C27 C24 H24B 111.7 . . ?
C27 C24 C25 100(2) . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24A 111.7 . . ?
C25 C24 H24B 111.7 . . ?
C26 C25 C24 97.2(18) . . ?
C26 C25 H25A 112.3 . . ?
C26 C25 H25B 112.3 . . ?
C24 C25 H25A 112.3 . . ?
C24 C25 H25B 112.3 . . ?
H25A C25 H25B 109.9 . . ?
C26 C25A H25C 110.2 . . ?
C26 C25A H25D 110.2 . . ?
H25C C25A H25D 108.5 . . ?
C24A C25A C26 108(4) . . ?
C24A C25A H25C 110.2 . . ?
C24A C25A H25D 110.2 . . ?
C27 C24A H24C 111.3 . . ?
C27 C24A H24D 111.3 . . ?
C25A C24A C27 102(4) . . ?
C25A C24A H24C 111.3 . . ?
C25A C24A H24D 111.3 . . ?
H24C C24A H24D 109.2 . . ?
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
Si1 C1 1.876(6) . ?
Si1 C2 1.881(5) . ?
Si1 C3 1.891(5) . ?
Si1 C6 1.827(5) . ?
Si2 Si3 2.408(2) . ?
Si2 C6 1.817(5) . ?
Si2 C13 1.891(5) . ?
Si2 C14 1.886(5) . ?
Si3 Si4 2.354(2) . ?
Si3 Si5 2.359(2) . ?
Si3 Si6 2.353(2) . ?
Si4 C18 1.878(6) . ?
Si4 C19 1.870(7) . ?
Si4 C20 1.879(6) . ?
Si5 C15 1.864(7) . ?
Si5 C16 1.869(6) . ?
Si5 C17 1.884(6) . ?
Si6 C21 1.885(6) . ?
Si6 C22 1.875(6) . ?
Si6 C23 1.877(6) . ?
Si7 Si8 2.342(2) . ?
Si7 C3 1.870(5) . ?
Si7 C40 1.878(5) . ?
Si7 C41 1.885(6) . ?
Si8 Si9 2.343(2) . ?
Si8 Si10 2.337(2) . ?
Si8 C29 1.905(5) . ?
Si9 C34 1.871(6) . ?
Si9 C35 1.878(6) . ?
Si9 C36 1.873(6) . ?
Si10 C37 1.873(6) . ?
Si10 C38 1.893(7) . ?
Si10 C39 1.873(6) . ?
Mg1 Br1 2.5571(19) . ?
Mg1 O1 2.122(4) . ?
Mg1 O2 2.132(4) . ?
Mg1 O3 2.083(4) . ?
Mg1 O4 2.130(4) . ?
Mg1 O5 2.157(4) . ?
O1 C26 1.457(8) . ?
O1 C27 1.455(7) . ?
O2 C52 1.434(7) . ?
O2 C53 1.436(7) . ?
O3 C47 1.450(7) . ?
O3 C49 1.464(7) . ?
O4 C43 1.475(7) . ?
O4 C45 1.450(7) . ?
O5 C54 1.450(7) . ?
O5 C57 1.455(7) . ?
O6 C62 1.379(11) . ?
O6 C65 1.442(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 1.0000 . ?
C3 C4 1.536(7) . ?
C4 C5 1.392(7) . ?
C4 C30 1.471(7) . ?
C5 C6 1.445(7) . ?
C5 C7 1.502(7) . ?
C7 C9 1.381(7) . ?
C7 C11 1.393(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.407(8) . ?
C8 C10 1.363(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C12 1.378(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(8) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C25 1.455(17) . ?
C26 C25A 1.71(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C24 1.54(5) . ?
C27 C24A 1.40(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(7) . ?
C28 C33 1.389(7) . ?
C29 C30 1.410(7) . ?
C30 C31 1.411(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(8) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.453(8) . ?
C42 C44 1.485(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.508(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.487(9) . ?
C46 C48 1.491(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.459(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.477(11) . ?
C50 C52 1.486(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C53 1.479(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.495(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.478(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.512(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.418(13) . ?
C61 C63 1.479(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C65 1.446(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.64(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C24A 1.27(7) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
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
Si1 C3 C4 C5 -20.2(5) . . . . ?
Si1 C3 C4 C30 159.1(4) . . . . ?
Si3 Si2 C6 Si1 79.6(4) . . . . ?
Si3 Si2 C6 C5 -115.8(4) . . . . ?
Si7 C3 C4 C5 102.9(4) . . . . ?
Si7 C3 C4 C30 -77.8(5) . . . . ?
Si8 Si7 C3 Si1 166.2(2) . . . . ?
Si8 Si7 C3 C4 54.4(3) . . . . ?
Si8 C29 C30 C4 3.9(7) . . . . ?
Si8 C29 C30 C31 -177.4(4) . . . . ?
Mg1 O1 C26 C25 165.7(11) . . . . ?
Mg1 O1 C26 C25A -164.8(19) . . . . ?
Mg1 O1 C27 C24 163.5(12) . . . . ?
Mg1 O1 C27 C24A -173.4(18) . . . . ?
Mg1 O2 C52 C50 -172.9(5) . . . . ?
Mg1 O2 C53 C51 153.4(5) . . . . ?
Mg1 O3 C47 C46 173.8(4) . . . . ?
Mg1 O3 C49 C48 166.1(5) . . . . ?
Mg1 O4 C43 C42 174.2(4) . . . . ?
Mg1 O4 C45 C44 -156.1(4) . . . . ?
Mg1 O5 C54 C55 159.8(4) . . . . ?
Mg1 O5 C57 C56 177.0(4) . . . . ?
O1 C26 C25 C24 36(2) . . . . ?
O1 C26 C25A C24A -37(5) . . . . ?
O1 C27 C24 C25 37(2) . . . . ?
O1 C27 C24A C25A -33(5) . . . . ?
O5 C54 C55 C56 32.4(8) . . . . ?
C1 Si1 C3 Si7 150.8(3) . . . . ?
C1 Si1 C3 C4 -93.6(4) . . . . ?
C1 Si1 C6 Si2 -100.5(4) . . . . ?
C1 Si1 C6 C5 92.0(4) . . . . ?
C2 Si1 C3 Si7 34.7(4) . . . . ?
C2 Si1 C3 C4 150.3(3) . . . . ?
C2 Si1 C6 Si2 22.6(5) . . . . ?
C2 Si1 C6 C5 -144.8(3) . . . . ?
C3 Si1 C6 Si2 145.0(3) . . . . ?
C3 Si1 C6 C5 -22.4(3) . . . . ?
C3 C4 C5 C6 4.7(6) . . . . ?
C3 C4 C5 C7 -170.8(4) . . . . ?
C3 C4 C30 C29 44.4(7) . . . . ?
C3 C4 C30 C31 -134.4(5) . . . . ?
C4 C5 C6 Si1 14.3(5) . . . . ?
C4 C5 C6 Si2 -153.3(4) . . . . ?
C4 C5 C7 C9 -122.6(5) . . . . ?
C4 C5 C7 C11 59.6(6) . . . . ?
C4 C30 C31 C32 -179.0(5) . . . . ?
C5 C4 C30 C29 -136.4(5) . . . . ?
C5 C4 C30 C31 44.9(7) . . . . ?
C5 C7 C9 C8 -178.6(5) . . . . ?
C5 C7 C11 C12 177.1(5) . . . . ?
C6 Si1 C3 Si7 -91.4(3) . . . . ?
C6 Si1 C3 C4 24.2(3) . . . . ?
C6 C5 C7 C9 62.0(6) . . . . ?
C6 C5 C7 C11 -115.9(5) . . . . ?
C7 C5 C6 Si1 -170.3(4) . . . . ?
C7 C5 C6 Si2 22.1(7) . . . . ?
C7 C11 C12 C10 1.2(8) . . . . ?
C8 C10 C12 C11 0.0(9) . . . . ?
C9 C7 C11 C12 -0.8(8) . . . . ?
C9 C8 C10 C12 -1.6(9) . . . . ?
C10 C8 C9 C7 1.9(9) . . . . ?
C11 C7 C9 C8 -0.7(8) . . . . ?
C13 Si2 C6 Si1 -39.4(4) . . . . ?
C13 Si2 C6 C5 125.1(4) . . . . ?
C14 Si2 C6 Si1 -153.4(3) . . . . ?
C14 Si2 C6 C5 11.1(5) . . . . ?
C26 O1 C27 C24 -15.9(14) . . . . ?
C26 O1 C27 C24A 7.2(19) . . . . ?
C26 C25A C24A C27 42(5) . . . . ?
C27 O1 C26 C25 -14.9(13) . . . . ?
C27 O1 C26 C25A 14.6(19) . . . . ?
C27 C24 C25 C26 -43(2) . . . . ?
C28 C29 C30 C4 179.6(5) . . . . ?
C28 C29 C30 C31 -1.6(7) . . . . ?
C29 C28 C33 C32 1.3(8) . . . . ?
C29 C30 C31 C32 2.1(7) . . . . ?
C30 C4 C5 C6 -174.6(4) . . . . ?
C30 C4 C5 C7 10.0(7) . . . . ?
C30 C31 C32 C33 -0.9(8) . . . . ?
C31 C32 C33 C28 -0.8(8) . . . . ?
C33 C28 C29 Si8 176.0(4) . . . . ?
C33 C28 C29 C30 0.0(8) . . . . ?
C40 Si7 C3 Si1 47.3(4) . . . . ?
C40 Si7 C3 C4 -64.5(4) . . . . ?
C41 Si7 C3 Si1 -74.2(4) . . . . ?
C41 Si7 C3 C4 174.0(3) . . . . ?
C42 C44 C45 O4 -30.5(7) . . . . ?
C43 O4 C45 C44 21.1(7) . . . . ?
C43 C42 C44 C45 28.9(8) . . . . ?
C44 C42 C43 O4 -16.5(8) . . . . ?
C45 O4 C43 C42 -3.2(7) . . . . ?
C46 C48 C49 O3 17.3(8) . . . . ?
C47 O3 C49 C48 5.0(8) . . . . ?
C47 C46 C48 C49 -32.5(9) . . . . ?
C48 C46 C47 O3 35.4(8) . . . . ?
C49 O3 C47 C46 -25.3(7) . . . . ?
C50 C51 C53 O2 15.8(9) . . . . ?
C51 C50 C52 O2 33.6(8) . . . . ?
C52 O2 C53 C51 5.3(8) . . . . ?
C52 C50 C51 C53 -29.7(9) . . . . ?
C53 O2 C52 C50 -24.5(8) . . . . ?
C54 O5 C57 C56 -9.3(7) . . . . ?
C54 C55 C56 C57 -37.4(8) . . . . ?
C55 C56 C57 O5 29.0(7) . . . . ?
C57 O5 C54 C55 -14.0(7) . . . . ?
C61 C63 C65 O6 3.8(14) . . . . ?
C62 O6 C65 C63 4.4(14) . . . . ?
C62 C61 C63 C65 -10.3(14) . . . . ?
C63 C61 C62 O6 13.8(14) . . . . ?
C65 O6 C62 C61 -11.5(14) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 171.0 36.8 ?
