#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:05:10 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284231 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568914.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_1568914
loop_
_publ_author_name
'Komura, Mao'
'Sotome, Hikaru'
'Miyasaka, Hiroshi'
'Ogawa, Takuji'
'Tani, Yosuke'
_publ_section_title
;
 Photoinduced crystal melting with luminescence evolution based on
 conformational isomerisation.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              5302
_journal_page_last               5308
_journal_paper_doi               10.1039/d3sc00838j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C28 H44 Br2 O4 Si2'
_chemical_formula_sum            'C28 H44 Br2 O4 Si2'
_chemical_formula_weight         660.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-12 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.666(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3021(5)
_cell_length_b                   14.6862(4)
_cell_length_c                   29.0678(9)
_cell_measurement_reflns_used    14647
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.7650
_cell_measurement_theta_min      1.5470
_cell_volume                     6457.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.786
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  15.00   0.50    8.00    --   -7.00 -62.00-119.00  178
  2  ω    -30.00  67.00   0.50    8.00    --   -7.00  62.00  18.00  194
  3  ω     -2.00  51.00   0.50    8.00    --   12.47 -99.00 120.00  106
  4  ω      1.00  28.00   0.50    8.00    --   12.47 -99.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0280753000
_diffrn_orient_matrix_UB_12      -0.0224475000
_diffrn_orient_matrix_UB_13      -0.0180955000
_diffrn_orient_matrix_UB_21      -0.0360932000
_diffrn_orient_matrix_UB_22      0.0269605000
_diffrn_orient_matrix_UB_23      0.0046883000
_diffrn_orient_matrix_UB_31      0.0103254000
_diffrn_orient_matrix_UB_32      0.0331985000
_diffrn_orient_matrix_UB_33      -0.0161094000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.786
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_min         1.557
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-R
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         15571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²+55.5646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1841
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10699
_reflns_number_total             15571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00838j5.cif
_cod_data_source_block           OO_123K
_cod_depositor_comments
'Adding full bibliography for 1568914--1568920.cif.'
_cod_database_code               1568914
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C28H44Br2O4Si2
_chemical_oxdiff_usercomment     mk404-3-150d
_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.
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C20(H20), C21(H21), C22(H22), C39(H39),
 C40(H40), C41(H41), C48(H48), C49(H49), C50(H50)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C32(H32), C37(H37)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_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 1.637
_oxdiff_exptl_absorpt_empirical_full_min 0.624
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'
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
Br1 Br 0.17393(5) 0.32831(5) 0.23662(2) 0.03354(18) Uani 1 1 d . . . . .
Br2 Br -0.11334(5) 0.51641(4) 0.20147(2) 0.03113(17) Uani 1 1 d . . . . .
Br3 Br 0.68400(5) 0.37204(5) 0.25036(3) 0.03637(19) Uani 1 1 d . . . . .
Br4 Br 0.39536(5) 0.52268(4) 0.20147(2) 0.03087(17) Uani 1 1 d . . . . .
Si1 Si 0.30142(11) 0.13713(11) 0.41218(6) 0.0192(3) Uani 1 1 d . . . . .
Si2 Si 0.15365(12) 0.60569(12) 0.36285(7) 0.0266(4) Uani 1 1 d . . . . .
Si3 Si 0.80144(11) 0.13919(11) 0.41249(6) 0.0191(3) Uani 1 1 d . . . . .
Si4 Si 0.63868(12) 0.60543(11) 0.37318(6) 0.0241(4) Uani 1 1 d . . . . .
O1 O -0.0211(3) 0.2584(4) 0.34464(18) 0.0379(12) Uani 1 1 d . . . . .
O2 O 0.1521(3) 0.2160(3) 0.36108(14) 0.0183(8) Uani 1 1 d . . . . .
O3 O -0.0689(3) 0.3044(3) 0.24462(17) 0.0336(11) Uani 1 1 d . . . . .
O4 O 0.0577(3) 0.4617(3) 0.31765(15) 0.0219(9) Uani 1 1 d . . . . .
O5 O 0.4752(3) 0.2408(3) 0.33765(17) 0.0332(11) Uani 1 1 d . . . . .
O6 O 0.6503(3) 0.2161(3) 0.36106(14) 0.0175(8) Uani 1 1 d . . . . .
O7 O 0.4337(3) 0.3099(3) 0.24285(16) 0.0338(11) Uani 1 1 d . . . . .
O8 O 0.5489(3) 0.4631(3) 0.32304(14) 0.0204(9) Uani 1 1 d . . . . .
C1 C 0.0262(4) 0.2823(4) 0.3169(2) 0.0238(13) Uani 1 1 d . . . . .
C2 C 0.1189(4) 0.2601(4) 0.3211(2) 0.0202(12) Uani 1 1 d . . . . .
C3 C 0.1841(4) 0.2723(4) 0.2950(2) 0.0207(12) Uani 1 1 d . . . . .
C4 C 0.2620(4) 0.2341(4) 0.3196(2) 0.0233(13) Uani 1 1 d . . . . .
H4 H 0.318436 0.232251 0.309798 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2409(4) 0.2004(4) 0.3601(2) 0.0194(12) Uani 1 1 d . . . . .
C6 C -0.0186(4) 0.3401(4) 0.2758(2) 0.0199(12) Uani 1 1 d . . . . .
C7 C -0.0015(4) 0.4371(4) 0.2799(2) 0.0206(13) Uani 1 1 d . . . . .
C8 C -0.0300(4) 0.5130(4) 0.2552(2) 0.0198(12) Uani 1 1 d . . . . .
C9 C 0.0151(4) 0.5876(4) 0.2782(2) 0.0265(14) Uani 1 1 d . . . . .
H9 H 0.009330 0.649542 0.268850 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0683(4) 0.5550(4) 0.3160(2) 0.0229(13) Uani 1 1 d . . . . .
C11 C 0.2228(4) 0.1233(4) 0.4560(2) 0.0251(13) Uani 1 1 d . . . . .
H11 H 0.257311 0.093706 0.483986 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3300(4) 0.0221(4) 0.3898(2) 0.0258(14) Uani 1 1 d . . . . .
H12 H 0.272939 -0.008334 0.377236 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4033(4) 0.2033(4) 0.4380(2) 0.0242(13) Uani 1 1 d . . . . .
H13 H 0.452025 0.184265 0.420705 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1883(4) 0.2145(5) 0.4727(2) 0.0326(16) Uani 1 1 d . . . . .
H14A H 0.238392 0.255063 0.482817 0.049 Uiso 1 1 calc R U . . .
H14B H 0.155940 0.203246 0.498736 0.049 Uiso 1 1 calc R U . . .
H14C H 0.148823 0.243039 0.447053 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1448(4) 0.0599(5) 0.4393(3) 0.0318(16) Uani 1 1 d . . . . .
H15A H 0.109526 0.085631 0.411374 0.048 Uiso 1 1 calc R U . . .
H15B H 0.107829 0.053684 0.463868 0.048 Uiso 1 1 calc R U . . .
H15C H 0.167149 -0.000078 0.431964 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3776(5) -0.0399(4) 0.4280(3) 0.0343(17) Uani 1 1 d . . . . .
H16A H 0.436600 -0.015512 0.439112 0.051 Uiso 1 1 calc R U . . .
H16B H 0.382974 -0.101273 0.415500 0.051 Uiso 1 1 calc R U . . .
H16C H 0.343505 -0.042665 0.453991 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3845(5) 0.0277(5) 0.3495(3) 0.0359(17) Uani 1 1 d . . . . .
H17A H 0.350255 0.059638 0.323174 0.054 Uiso 1 1 calc R U . . .
H17B H 0.398423 -0.033930 0.339952 0.054 Uiso 1 1 calc R U . . .
H17C H 0.439472 0.060960 0.359830 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4330(5) 0.1785(5) 0.4892(2) 0.0347(16) Uani 1 1 d . . . . .
H18A H 0.385784 0.193214 0.507297 0.052 Uiso 1 1 calc R U . . .
H18B H 0.486279 0.213106 0.501310 0.052 Uiso 1 1 calc R U . . .
H18C H 0.445982 0.113143 0.491750 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3938(5) 0.3075(5) 0.4322(3) 0.0377(17) Uani 1 1 d . . . . .
H19A H 0.377518 0.322308 0.399160 0.057 Uiso 1 1 calc R U . . .
H19B H 0.450060 0.336873 0.444306 0.057 Uiso 1 1 calc R U . . .
H19C H 0.347659 0.329419 0.449486 0.057 Uiso 1 1 calc R U . . .
C20 C 0.1550(6) 0.5330(8) 0.4157(3) 0.069(3) Uani 1 1 d . . . . .
H20 H 0.172186 0.472682 0.403821 0.083 Uiso 1 1 calc R U . . .
C21 C 0.2632(4) 0.5961(5) 0.3411(3) 0.0322(16) Uani 1 1 d . . . . .
H21 H 0.308169 0.628264 0.363902 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1216(5) 0.7305(5) 0.3651(3) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.117145 0.752033 0.332232 0.055 Uiso 1 1 calc R U . . .
C23 C 0.0783(9) 0.5103(13) 0.4327(4) 0.138(8) Uani 1 1 d . . . . .
H23A H 0.060433 0.561143 0.451071 0.207 Uiso 1 1 calc R U . . .
H23B H 0.088610 0.456126 0.452412 0.207 Uiso 1 1 calc R U . . .
H23C H 0.031333 0.497731 0.406629 0.207 Uiso 1 1 calc R U . . .
C24 C 0.2340(7) 0.5525(8) 0.4530(3) 0.074(3) Uani 1 1 d . . . . .
H24A H 0.288713 0.547293 0.439522 0.111 Uiso 1 1 calc R U . . .
H24B H 0.235017 0.508586 0.478480 0.111 Uiso 1 1 calc R U . . .
H24C H 0.229037 0.614341 0.465104 0.111 Uiso 1 1 calc R U . . .
C25 C 0.2943(6) 0.4973(5) 0.3379(3) 0.053(2) Uani 1 1 d . . . . .
H25A H 0.295462 0.467382 0.368107 0.079 Uiso 1 1 calc R U . . .
H25B H 0.353713 0.496558 0.329198 0.079 Uiso 1 1 calc R U . . .
H25C H 0.253439 0.464695 0.314267 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2616(6) 0.6424(6) 0.2944(3) 0.059(3) Uani 1 1 d . . . . .
H26A H 0.227240 0.605432 0.270012 0.088 Uiso 1 1 calc R U . . .
H26B H 0.322137 0.649160 0.287737 0.088 Uiso 1 1 calc R U . . .
H26C H 0.234223 0.702618 0.295200 0.088 Uiso 1 1 calc R U . . .
C27 C 0.1934(6) 0.7880(6) 0.3917(4) 0.060(3) Uani 1 1 d . . . . .
H27A H 0.205906 0.766535 0.423986 0.089 Uiso 1 1 calc R U . . .
H27B H 0.174125 0.851625 0.391310 0.089 Uiso 1 1 calc R U . . .
H27C H 0.247061 0.783181 0.377234 0.089 Uiso 1 1 calc R U . . .
C28 C 0.0310(6) 0.7473(7) 0.3780(4) 0.064(3) Uani 1 1 d . . . . .
H28A H -0.012454 0.709184 0.358626 0.096 Uiso 1 1 calc R U . . .
H28B H 0.015331 0.811618 0.372812 0.096 Uiso 1 1 calc R U . . .
H28C H 0.031395 0.732192 0.410840 0.096 Uiso 1 1 calc R U . . .
C29 C 0.5243(4) 0.2805(4) 0.3153(2) 0.0218(13) Uani 1 1 d . . . . .
C30 C 0.6178(4) 0.2684(4) 0.3236(2) 0.0184(12) Uani 1 1 d . . . . .
C31 C 0.6882(4) 0.2968(4) 0.3031(2) 0.0231(13) Uani 1 1 d . . . . .
C32 C 0.7662(4) 0.2604(4) 0.3280(2) 0.0281(15) Uani 1 1 d . . . . .
H32 H 0.824697 0.268550 0.321494 0.034 Uiso 1 1 calc R U . . .
C33 C 0.7404(4) 0.2104(4) 0.3637(2) 0.0210(13) Uani 1 1 d . . . . .
C34 C 0.4799(4) 0.3437(4) 0.2758(2) 0.0203(13) Uani 1 1 d . . . . .
C35 C 0.4952(4) 0.4395(4) 0.2832(2) 0.0204(12) Uani 1 1 d . . . . .
C36 C 0.4706(4) 0.5166(4) 0.2580(2) 0.0204(12) Uani 1 1 d . . . . .
C37 C 0.5132(4) 0.5904(4) 0.2829(2) 0.0247(14) Uani 1 1 d . . . . .
H37 H 0.509688 0.652429 0.273600 0.030 Uiso 1 1 calc R U . . .
C38 C 0.5603(4) 0.5567(4) 0.3228(2) 0.0220(13) Uani 1 1 d . . . . .
C39 C 0.7218(4) 0.1163(4) 0.4547(2) 0.0228(13) Uani 1 1 d . . . . .
H39 H 0.756155 0.084585 0.482060 0.027 Uiso 1 1 calc R U . . .
C40 C 0.8315(4) 0.0287(4) 0.3853(2) 0.0261(14) Uani 1 1 d . . . . .
H40 H 0.774759 -0.000841 0.371340 0.031 Uiso 1 1 calc R U . . .
C41 C 0.9035(4) 0.2026(4) 0.4409(2) 0.0241(13) Uani 1 1 d . . . . .
H41 H 0.951915 0.187630 0.422594 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6857(4) 0.2048(5) 0.4733(2) 0.0301(15) Uani 1 1 d . . . . .
H42A H 0.735103 0.245025 0.485176 0.045 Uiso 1 1 calc R U . . .
H42B H 0.652097 0.190198 0.498535 0.045 Uiso 1 1 calc R U . . .
H42C H 0.646946 0.235515 0.448130 0.045 Uiso 1 1 calc R U . . .
C43 C 0.6452(4) 0.0536(5) 0.4361(2) 0.0306(15) Uani 1 1 d . . . . .
H43A H 0.611300 0.080624 0.408128 0.046 Uiso 1 1 calc R U . . .
H43B H 0.606766 0.045649 0.459857 0.046 Uiso 1 1 calc R U . . .
H43C H 0.668433 -0.005700 0.428306 0.046 Uiso 1 1 calc R U . . .
C44 C 0.8789(5) -0.0383(4) 0.4211(3) 0.0342(17) Uani 1 1 d . . . . .
H44A H 0.937395 -0.014169 0.433620 0.051 Uiso 1 1 calc R U . . .
H44B H 0.885618 -0.097072 0.406049 0.051 Uiso 1 1 calc R U . . .
H44C H 0.844096 -0.046376 0.446437 0.051 Uiso 1 1 calc R U . . .
C45 C 0.8860(5) 0.0419(5) 0.3459(3) 0.0350(17) Uani 1 1 d . . . . .
H45A H 0.853545 0.081159 0.321884 0.053 Uiso 1 1 calc R U . . .
H45B H 0.896659 -0.017394 0.332255 0.053 Uiso 1 1 calc R U . . .
H45C H 0.942607 0.070324 0.358151 0.053 Uiso 1 1 calc R U . . .
C46 C 0.9336(5) 0.1687(5) 0.4907(2) 0.0356(16) Uani 1 1 d . . . . .
H46A H 0.887306 0.180879 0.509766 0.053 Uiso 1 1 calc R U . . .
H46B H 0.987958 0.200411 0.503969 0.053 Uiso 1 1 calc R U . . .
H46C H 0.944922 0.103015 0.490162 0.053 Uiso 1 1 calc R U . . .
C47 C 0.8941(5) 0.3070(5) 0.4403(3) 0.0395(18) Uani 1 1 d . . . . .
H47A H 0.876514 0.327801 0.408177 0.059 Uiso 1 1 calc R U . . .
H47B H 0.950903 0.334662 0.453069 0.059 Uiso 1 1 calc R U . . .
H47C H 0.849109 0.324970 0.459160 0.059 Uiso 1 1 calc R U . . .
C48 C 0.6014(5) 0.5642(5) 0.4284(2) 0.0358(17) Uani 1 1 d . . . . .
H48 H 0.637476 0.597105 0.454827 0.043 Uiso 1 1 calc R U . . .
C49 C 0.7491(5) 0.5545(5) 0.3679(3) 0.0417(19) Uani 1 1 d . . . . .
H49 H 0.738932 0.487463 0.364100 0.050 Uiso 1 1 calc R U . . .
C50 C 0.6337(5) 0.7312(4) 0.3625(2) 0.0325(16) Uani 1 1 d . . . . .
H50 H 0.641484 0.739552 0.329189 0.039 Uiso 1 1 calc R U . . .
C51 C 0.5031(6) 0.5837(7) 0.4313(3) 0.055(2) Uani 1 1 d . . . . .
H51A H 0.491958 0.649283 0.428236 0.083 Uiso 1 1 calc R U . . .
H51B H 0.489301 0.562711 0.461432 0.083 Uiso 1 1 calc R U . . .
H51C H 0.465670 0.551398 0.406199 0.083 Uiso 1 1 calc R U . . .
C52 C 0.6182(6) 0.4614(5) 0.4363(3) 0.047(2) Uani 1 1 d . . . . .
H52A H 0.579431 0.426766 0.412671 0.071 Uiso 1 1 calc R U . . .
H52B H 0.605781 0.444549 0.467319 0.071 Uiso 1 1 calc R U . . .
H52C H 0.680047 0.447551 0.434031 0.071 Uiso 1 1 calc R U . . .
C53 C 0.8198(6) 0.5659(6) 0.4117(4) 0.061(3) Uani 1 1 d . . . . .
H53A H 0.833169 0.630688 0.416776 0.092 Uiso 1 1 calc R U . . .
H53B H 0.873727 0.533337 0.407096 0.092 Uiso 1 1 calc R U . . .
H53C H 0.797140 0.540857 0.438810 0.092 Uiso 1 1 calc R U . . .
C54 C 0.7847(7) 0.5856(7) 0.3243(4) 0.065(3) Uani 1 1 d . . . . .
H54A H 0.738471 0.579148 0.297200 0.097 Uiso 1 1 calc R U . . .
H54B H 0.835750 0.548074 0.319803 0.097 Uiso 1 1 calc R U . . .
H54C H 0.802832 0.649522 0.327701 0.097 Uiso 1 1 calc R U . . .
C55 C 0.7101(6) 0.7842(5) 0.3914(3) 0.049(2) Uani 1 1 d . . . . .
H55A H 0.708812 0.774049 0.424623 0.074 Uiso 1 1 calc R U . . .
H55B H 0.703354 0.849412 0.384526 0.074 Uiso 1 1 calc R U . . .
H55C H 0.766654 0.762939 0.383456 0.074 Uiso 1 1 calc R U . . .
C56 C 0.5456(6) 0.7771(5) 0.3675(3) 0.047(2) Uani 1 1 d . . . . .
H56A H 0.496981 0.743293 0.349384 0.070 Uiso 1 1 calc R U . . .
H56B H 0.545794 0.839805 0.356091 0.070 Uiso 1 1 calc R U . . .
H56C H 0.537866 0.777372 0.400396 0.070 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 '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'
Si Si 0.0817 0.0704 '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
C5 Si1 C13 109.8(3) . . ?
C11 Si1 C5 107.9(3) . . ?
C11 Si1 C13 110.9(3) . . ?
C12 Si1 C5 105.9(3) . . ?
C12 Si1 C11 109.9(3) . . ?
C12 Si1 C13 112.1(3) . . ?
C10 Si2 C22 104.5(3) . . ?
C20 Si2 C10 106.7(3) . . ?
C20 Si2 C21 109.5(4) . . ?
C20 Si2 C22 119.5(5) . . ?
C21 Si2 C10 106.4(3) . . ?
C21 Si2 C22 109.4(3) . . ?
C33 Si3 C40 106.5(3) . . ?
C33 Si3 C41 109.6(3) . . ?
C39 Si3 C33 107.0(3) . . ?
C39 Si3 C40 109.9(3) . . ?
C39 Si3 C41 112.0(3) . . ?
C40 Si3 C41 111.5(3) . . ?
C48 Si4 C38 107.5(3) . . ?
C49 Si4 C38 105.1(3) . . ?
C49 Si4 C48 109.6(4) . . ?
C50 Si4 C38 103.9(3) . . ?
C50 Si4 C48 116.7(3) . . ?
C50 Si4 C49 113.2(3) . . ?
C2 O2 C5 107.7(5) . . ?
C7 O4 C10 107.6(5) . . ?
C30 O6 C33 108.8(4) . . ?
C35 O8 C38 107.9(5) . . ?
O1 C1 C2 123.7(6) . . ?
O1 C1 C6 115.7(5) . . ?
C2 C1 C6 120.6(5) . . ?
O2 C2 C1 114.6(5) . . ?
C3 C2 O2 109.3(5) . . ?
C3 C2 C1 136.1(6) . . ?
C2 C3 Br1 126.8(5) . . ?
C2 C3 C4 107.5(5) . . ?
C4 C3 Br1 125.7(5) . . ?
C3 C4 H4 126.5 . . ?
C5 C4 C3 107.0(5) . . ?
C5 C4 H4 126.5 . . ?
O2 C5 Si1 115.4(4) . . ?
C4 C5 Si1 136.0(5) . . ?
C4 C5 O2 108.6(5) . . ?
O3 C6 C1 119.9(5) . . ?
O3 C6 C7 124.7(6) . . ?
C7 C6 C1 115.2(5) . . ?
O4 C7 C6 114.5(5) . . ?
C8 C7 O4 109.2(5) . . ?
C8 C7 C6 136.3(6) . . ?
C7 C8 Br2 126.0(5) . . ?
C7 C8 C9 107.0(5) . . ?
C9 C8 Br2 127.0(5) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 C8 107.6(5) . . ?
C10 C9 H9 126.2 . . ?
O4 C10 Si2 116.0(4) . . ?
C9 C10 Si2 135.3(5) . . ?
C9 C10 O4 108.6(5) . . ?
Si1 C11 H11 106.5 . . ?
C14 C11 Si1 113.6(4) . . ?
C14 C11 H11 106.5 . . ?
C15 C11 Si1 113.4(5) . . ?
C15 C11 H11 106.5 . . ?
C15 C11 C14 109.8(5) . . ?
Si1 C12 H12 106.9 . . ?
C16 C12 Si1 113.0(5) . . ?
C16 C12 H12 106.9 . . ?
C16 C12 C17 109.4(6) . . ?
C17 C12 Si1 113.3(4) . . ?
C17 C12 H12 106.9 . . ?
Si1 C13 H13 106.7 . . ?
C18 C13 Si1 111.6(4) . . ?
C18 C13 H13 106.7 . . ?
C18 C13 C19 110.6(6) . . ?
C19 C13 Si1 114.0(5) . . ?
C19 C13 H13 106.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20 101.1 . . ?
C23 C20 Si2 121.7(9) . . ?
C23 C20 H20 101.1 . . ?
C23 C20 C24 114.6(9) . . ?
C24 C20 Si2 112.8(6) . . ?
C24 C20 H20 101.1 . . ?
Si2 C21 H21 107.4 . . ?
C25 C21 Si2 113.0(5) . . ?
C25 C21 H21 107.4 . . ?
C26 C21 Si2 111.8(5) . . ?
C26 C21 H21 107.4 . . ?
C26 C21 C25 109.5(7) . . ?
Si2 C22 H22 104.6 . . ?
C27 C22 Si2 112.7(6) . . ?
C27 C22 H22 104.6 . . ?
C27 C22 C28 114.1(7) . . ?
C28 C22 Si2 114.8(6) . . ?
C28 C22 H22 104.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 C30 122.4(6) . . ?
O5 C29 C34 116.5(5) . . ?
C30 C29 C34 121.1(5) . . ?
O6 C30 C29 116.1(5) . . ?
O6 C30 C31 107.6(5) . . ?
C31 C30 C29 136.3(6) . . ?
C30 C31 Br3 126.8(5) . . ?
C30 C31 C32 108.8(5) . . ?
C32 C31 Br3 124.4(5) . . ?
C31 C32 H32 127.0 . . ?
C33 C32 C31 105.9(6) . . ?
C33 C32 H32 127.0 . . ?
O6 C33 Si3 117.0(4) . . ?
O6 C33 C32 109.0(5) . . ?
C32 C33 Si3 134.1(5) . . ?
O7 C34 C29 118.7(5) . . ?
O7 C34 C35 125.6(6) . . ?
C35 C34 C29 115.7(5) . . ?
O8 C35 C34 116.0(5) . . ?
O8 C35 C36 109.1(5) . . ?
C36 C35 C34 134.9(6) . . ?
C35 C36 Br4 126.5(5) . . ?
C35 C36 C37 107.1(5) . . ?
C37 C36 Br4 126.5(5) . . ?
C36 C37 H37 126.2 . . ?
C38 C37 C36 107.6(5) . . ?
C38 C37 H37 126.2 . . ?
O8 C38 Si4 116.0(4) . . ?
C37 C38 Si4 135.6(5) . . ?
C37 C38 O8 108.3(5) . . ?
Si3 C39 H39 106.6 . . ?
C42 C39 Si3 112.2(4) . . ?
C42 C39 H39 106.6 . . ?
C43 C39 Si3 114.5(5) . . ?
C43 C39 H39 106.6 . . ?
C43 C39 C42 109.7(5) . . ?
Si3 C40 H40 106.9 . . ?
C44 C40 Si3 112.7(5) . . ?
C44 C40 H40 106.9 . . ?
C45 C40 Si3 113.5(5) . . ?
C45 C40 H40 106.9 . . ?
C45 C40 C44 109.6(6) . . ?
Si3 C41 H41 106.7 . . ?
C46 C41 Si3 111.2(4) . . ?
C46 C41 H41 106.7 . . ?
C46 C41 C47 110.4(6) . . ?
C47 C41 Si3 114.6(5) . . ?
C47 C41 H41 106.7 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48 107.3 . . ?
C51 C48 Si4 114.2(5) . . ?
C51 C48 H48 107.3 . . ?
C52 C48 Si4 112.1(6) . . ?
C52 C48 H48 107.3 . . ?
C52 C48 C51 108.3(7) . . ?
Si4 C49 H49 105.9 . . ?
C53 C49 Si4 114.5(6) . . ?
C53 C49 H49 105.9 . . ?
C54 C49 Si4 112.9(6) . . ?
C54 C49 H49 105.9 . . ?
C54 C49 C53 111.0(7) . . ?
Si4 C50 H50 105.9 . . ?
C55 C50 Si4 113.5(5) . . ?
C55 C50 H50 105.9 . . ?
C56 C50 Si4 115.6(5) . . ?
C56 C50 H50 105.9 . . ?
C56 C50 C55 109.3(6) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
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
Br1 C3 1.871(6) . ?
Br2 C8 1.863(6) . ?
Br3 C31 1.883(6) . ?
Br4 C36 1.862(6) . ?
Si1 C5 1.894(6) . ?
Si1 C11 1.889(6) . ?
Si1 C12 1.885(7) . ?
Si1 C13 1.894(6) . ?
Si2 C10 1.891(6) . ?
Si2 C20 1.869(9) . ?
Si2 C21 1.885(7) . ?
Si2 C22 1.901(8) . ?
Si3 C33 1.892(6) . ?
Si3 C39 1.886(6) . ?
Si3 C40 1.892(6) . ?
Si3 C41 1.897(6) . ?
Si4 C38 1.889(6) . ?
Si4 C48 1.882(7) . ?
Si4 C49 1.876(8) . ?
Si4 C50 1.873(7) . ?
O1 C1 1.215(8) . ?
O2 C2 1.360(7) . ?
O2 C5 1.383(7) . ?
O3 C6 1.216(7) . ?
O4 C7 1.363(7) . ?
O4 C10 1.381(7) . ?
O5 C29 1.213(7) . ?
O6 C30 1.364(7) . ?
O6 C33 1.372(7) . ?
O7 C34 1.209(7) . ?
O8 C35 1.361(7) . ?
O8 C38 1.386(7) . ?
C1 C2 1.443(8) . ?
C1 C6 1.538(8) . ?
C2 C3 1.354(8) . ?
C3 C4 1.411(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(9) . ?
C6 C7 1.451(8) . ?
C7 C8 1.360(8) . ?
C8 C9 1.409(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.353(9) . ?
C11 H11 1.0000 . ?
C11 C14 1.545(9) . ?
C11 C15 1.534(9) . ?
C12 H12 1.0000 . ?
C12 C16 1.535(9) . ?
C12 C17 1.537(9) . ?
C13 H13 1.0000 . ?
C13 C18 1.533(9) . ?
C13 C19 1.544(9) . ?
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 H20 1.0000 . ?
C20 C23 1.381(14) . ?
C20 C24 1.524(12) . ?
C21 H21 1.0000 . ?
C21 C25 1.534(10) . ?
C21 C26 1.515(11) . ?
C22 H22 1.0000 . ?
C22 C27 1.505(11) . ?
C22 C28 1.509(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.426(8) . ?
C29 C34 1.551(8) . ?
C30 C31 1.373(8) . ?
C31 C32 1.404(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(9) . ?
C34 C35 1.437(8) . ?
C35 C36 1.369(8) . ?
C36 C37 1.406(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.363(9) . ?
C39 H39 1.0000 . ?
C39 C42 1.543(9) . ?
C39 C43 1.523(8) . ?
C40 H40 1.0000 . ?
C40 C44 1.533(9) . ?
C40 C45 1.527(9) . ?
C41 H41 1.0000 . ?
C41 C46 1.535(9) . ?
C41 C47 1.539(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C51 1.547(11) . ?
C48 C52 1.544(11) . ?
C49 H49 1.0000 . ?
C49 C53 1.551(12) . ?
C49 C54 1.523(12) . ?
C50 H50 1.0000 . ?
C50 C55 1.545(10) . ?
C50 C56 1.533(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
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
Br1 C3 C4 C5 -179.8(5) . . . . ?
Br2 C8 C9 C10 179.1(5) . . . . ?
Br3 C31 C32 C33 179.7(5) . . . . ?
Br4 C36 C37 C38 178.6(5) . . . . ?
O1 C1 C2 O2 -5.2(9) . . . . ?
O1 C1 C2 C3 175.2(7) . . . . ?
O1 C1 C6 O3 -73.8(8) . . . . ?
O1 C1 C6 C7 101.6(7) . . . . ?
O2 C2 C3 Br1 179.5(4) . . . . ?
O2 C2 C3 C4 0.0(7) . . . . ?
O3 C6 C7 O4 -179.7(6) . . . . ?
O3 C6 C7 C8 0.7(12) . . . . ?
O4 C7 C8 Br2 -178.4(4) . . . . ?
O4 C7 C8 C9 1.5(7) . . . . ?
O5 C29 C30 O6 -6.0(9) . . . . ?
O5 C29 C30 C31 174.2(7) . . . . ?
O5 C29 C34 O7 -65.8(8) . . . . ?
O5 C29 C34 C35 111.7(7) . . . . ?
O6 C30 C31 Br3 -179.2(4) . . . . ?
O6 C30 C31 C32 0.8(7) . . . . ?
O7 C34 C35 O8 179.3(6) . . . . ?
O7 C34 C35 C36 -3.6(12) . . . . ?
O8 C35 C36 Br4 -178.4(4) . . . . ?
O8 C35 C36 C37 1.8(7) . . . . ?
C1 C2 C3 Br1 -0.9(11) . . . . ?
C1 C2 C3 C4 179.6(7) . . . . ?
C1 C6 C7 O4 5.1(8) . . . . ?
C1 C6 C7 C8 -174.5(7) . . . . ?
C2 O2 C5 Si1 -178.8(4) . . . . ?
C2 O2 C5 C4 -0.5(6) . . . . ?
C2 C1 C6 O3 106.8(7) . . . . ?
C2 C1 C6 C7 -77.8(7) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 Si1 178.3(5) . . . . ?
C3 C4 C5 O2 0.5(7) . . . . ?
C5 Si1 C11 C14 -59.2(5) . . . . ?
C5 Si1 C11 C15 67.1(5) . . . . ?
C5 Si1 C12 C16 -178.4(5) . . . . ?
C5 Si1 C12 C17 56.5(5) . . . . ?
C5 Si1 C13 C18 157.0(5) . . . . ?
C5 Si1 C13 C19 30.8(6) . . . . ?
C5 O2 C2 C1 -179.4(5) . . . . ?
C5 O2 C2 C3 0.3(6) . . . . ?
C6 C1 C2 O2 174.2(5) . . . . ?
C6 C1 C2 C3 -5.4(11) . . . . ?
C6 C7 C8 Br2 1.2(11) . . . . ?
C6 C7 C8 C9 -178.9(7) . . . . ?
C7 O4 C10 Si2 -176.0(4) . . . . ?
C7 O4 C10 C9 1.1(7) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
C8 C9 C10 Si2 176.1(5) . . . . ?
C8 C9 C10 O4 -0.2(7) . . . . ?
C10 Si2 C20 C23 -50.2(13) . . . . ?
C10 Si2 C20 C24 167.5(8) . . . . ?
C10 Si2 C21 C25 -67.4(6) . . . . ?
C10 Si2 C21 C26 56.7(6) . . . . ?
C10 O4 C7 C6 178.7(5) . . . . ?
C10 O4 C7 C8 -1.6(7) . . . . ?
C11 Si1 C5 O2 -6.3(5) . . . . ?
C11 Si1 C5 C4 176.0(6) . . . . ?
C11 Si1 C12 C16 -62.0(5) . . . . ?
C11 Si1 C12 C17 172.8(5) . . . . ?
C11 Si1 C13 C18 37.8(5) . . . . ?
C11 Si1 C13 C19 -88.4(5) . . . . ?
C12 Si1 C5 O2 111.4(4) . . . . ?
C12 Si1 C5 C4 -66.3(7) . . . . ?
C12 Si1 C11 C14 -174.3(5) . . . . ?
C12 Si1 C11 C15 -48.0(5) . . . . ?
C12 Si1 C13 C18 -85.5(5) . . . . ?
C12 Si1 C13 C19 148.3(5) . . . . ?
C13 Si1 C5 O2 -127.3(4) . . . . ?
C13 Si1 C5 C4 55.0(7) . . . . ?
C13 Si1 C11 C14 61.1(5) . . . . ?
C13 Si1 C11 C15 -172.6(4) . . . . ?
C13 Si1 C12 C16 61.9(5) . . . . ?
C13 Si1 C12 C17 -63.2(6) . . . . ?
C20 Si2 C10 O4 -31.5(6) . . . . ?
C20 Si2 C10 C9 152.4(8) . . . . ?
C20 Si2 C21 C25 47.5(7) . . . . ?
C20 Si2 C21 C26 171.7(6) . . . . ?
C21 Si2 C10 O4 85.3(5) . . . . ?
C21 Si2 C10 C9 -90.8(7) . . . . ?
C21 Si2 C20 C23 -164.9(12) . . . . ?
C21 Si2 C20 C24 52.8(10) . . . . ?
C22 Si2 C10 O4 -159.1(5) . . . . ?
C22 Si2 C10 C9 24.8(8) . . . . ?
C22 Si2 C20 C23 67.9(13) . . . . ?
C22 Si2 C20 C24 -74.4(10) . . . . ?
C22 Si2 C21 C25 -179.7(6) . . . . ?
C22 Si2 C21 C26 -55.6(7) . . . . ?
C29 C30 C31 Br3 0.6(11) . . . . ?
C29 C30 C31 C32 -179.4(7) . . . . ?
C29 C34 C35 O8 1.9(8) . . . . ?
C29 C34 C35 C36 179.0(7) . . . . ?
C30 O6 C33 Si3 -178.9(4) . . . . ?
C30 O6 C33 C32 0.8(7) . . . . ?
C30 C29 C34 O7 112.4(7) . . . . ?
C30 C29 C34 C35 -70.0(7) . . . . ?
C30 C31 C32 C33 -0.3(7) . . . . ?
C31 C32 C33 Si3 179.3(5) . . . . ?
C31 C32 C33 O6 -0.3(7) . . . . ?
C33 Si3 C39 C42 -57.5(5) . . . . ?
C33 Si3 C39 C43 68.4(5) . . . . ?
C33 Si3 C40 C44 -178.0(5) . . . . ?
C33 Si3 C40 C45 56.7(5) . . . . ?
C33 Si3 C41 C46 157.2(5) . . . . ?
C33 Si3 C41 C47 31.2(6) . . . . ?
C33 O6 C30 C29 179.2(5) . . . . ?
C33 O6 C30 C31 -1.0(6) . . . . ?
C34 C29 C30 O6 175.8(5) . . . . ?
C34 C29 C30 C31 -3.9(11) . . . . ?
C34 C35 C36 Br4 4.4(11) . . . . ?
C34 C35 C36 C37 -175.4(7) . . . . ?
C35 O8 C38 Si4 -176.3(4) . . . . ?
C35 O8 C38 C37 0.3(7) . . . . ?
C35 C36 C37 C38 -1.6(7) . . . . ?
C36 C37 C38 Si4 176.4(5) . . . . ?
C36 C37 C38 O8 0.8(7) . . . . ?
C38 Si4 C48 C51 -53.3(6) . . . . ?
C38 Si4 C48 C52 70.4(6) . . . . ?
C38 Si4 C49 C53 -166.1(6) . . . . ?
C38 Si4 C49 C54 65.6(6) . . . . ?
C38 Si4 C50 C55 -164.6(6) . . . . ?
C38 Si4 C50 C56 68.1(6) . . . . ?
C38 O8 C35 C34 176.5(5) . . . . ?
C38 O8 C35 C36 -1.3(7) . . . . ?
C39 Si3 C33 O6 -13.6(5) . . . . ?
C39 Si3 C33 C32 166.9(7) . . . . ?
C39 Si3 C40 C44 -62.4(5) . . . . ?
C39 Si3 C40 C45 172.2(5) . . . . ?
C39 Si3 C41 C46 38.6(6) . . . . ?
C39 Si3 C41 C47 -87.4(5) . . . . ?
C40 Si3 C33 O6 103.9(5) . . . . ?
C40 Si3 C33 C32 -75.6(7) . . . . ?
C40 Si3 C39 C42 -172.8(4) . . . . ?
C40 Si3 C39 C43 -46.8(5) . . . . ?
C40 Si3 C41 C46 -85.1(5) . . . . ?
C40 Si3 C41 C47 148.9(5) . . . . ?
C41 Si3 C33 O6 -135.3(4) . . . . ?
C41 Si3 C33 C32 45.2(8) . . . . ?
C41 Si3 C39 C42 62.6(5) . . . . ?
C41 Si3 C39 C43 -171.4(4) . . . . ?
C41 Si3 C40 C44 62.5(5) . . . . ?
C41 Si3 C40 C45 -62.9(6) . . . . ?
C48 Si4 C38 O8 -53.6(5) . . . . ?
C48 Si4 C38 C37 131.1(7) . . . . ?
C48 Si4 C49 C53 -50.9(7) . . . . ?
C48 Si4 C49 C54 -179.2(6) . . . . ?
C48 Si4 C50 C55 77.4(7) . . . . ?
C48 Si4 C50 C56 -50.0(6) . . . . ?
C49 Si4 C38 O8 63.0(5) . . . . ?
C49 Si4 C38 C37 -112.3(7) . . . . ?
C49 Si4 C48 C51 -166.9(6) . . . . ?
C49 Si4 C48 C52 -43.2(6) . . . . ?
C49 Si4 C50 C55 -51.2(7) . . . . ?
C49 Si4 C50 C56 -178.5(5) . . . . ?
C50 Si4 C38 O8 -177.8(5) . . . . ?
C50 Si4 C38 C37 6.8(8) . . . . ?
C50 Si4 C48 C51 62.8(7) . . . . ?
C50 Si4 C48 C52 -173.5(5) . . . . ?
C50 Si4 C49 C53 81.2(7) . . . . ?
C50 Si4 C49 C54 -47.1(7) . . . . ?
