#------------------------------------------------------------------------------
#$Date: 2022-01-21 00:48:43 +0200 (Fri, 21 Jan 2022) $
#$Revision: 272161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129597.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_7129597
loop_
_publ_author_name
'Sindlinger, Marvin'
'Ströbele, Markus'
'Maichle-Mössmer, Cäcilia'
'Bettinger, Holger F.'
_publ_section_title
;
 Kinetic stabilization allows structural analysis of a benzoborirene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06588B
_journal_year                    2022
_chemical_formula_sum            'C45 H62 B Cl Si'
_chemical_formula_weight         677.29
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-11 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.6620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5107(5)
_cell_length_b                   18.5950(8)
_cell_length_c                   18.2194(7)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.321
_cell_volume                     4081.1(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80271
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         1.596
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadbas
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   0.7428
_exptl_transmission_factor_min   0.7001
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         10161
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0495
_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)+(0.0457P)²+3.2251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7689
_reflns_number_total             10161
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06588b2.cif
_cod_data_source_block           mo_MS028_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129597
_shelx_shelxl_version_number     2014/7
_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_min   0.954
_shelx_estimated_absorpt_t_max   0.985
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
C1 C 0.37050(13) 0.70098(9) 0.26595(9) 0.0170(3) Uani 1 1 d . . . . .
C2 C 0.41843(13) 0.77046(9) 0.27245(9) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.35859(14) 0.82805(9) 0.23238(9) 0.0201(3) Uani 1 1 d . . . . .
C4 C 0.25201(14) 0.81788(10) 0.18549(10) 0.0233(4) Uani 1 1 d . . . . .
C5 C 0.20198(14) 0.75118(10) 0.18264(10) 0.0228(3) Uani 1 1 d . . . . .
C6 C 0.25836(13) 0.69279(9) 0.22375(9) 0.0189(3) Uani 1 1 d . . . . .
C10 C 0.54156(13) 0.60697(9) 0.27092(9) 0.0180(3) Uani 1 1 d . . . . .
C11 C 0.63291(14) 0.56259(9) 0.30904(9) 0.0202(3) Uani 1 1 d . . . . .
C12 C 0.69667(16) 0.53265(10) 0.26445(10) 0.0279(4) Uani 1 1 d . . . . .
C13 C 0.67458(17) 0.54366(11) 0.18604(11) 0.0306(4) Uani 1 1 d . . . . .
C14 C 0.58912(16) 0.58879(10) 0.15021(10) 0.0261(4) Uani 1 1 d . . . . .
C15 C 0.52517(14) 0.62066(9) 0.19278(9) 0.0210(3) Uani 1 1 d . . . . .
C16 C 0.66939(17) 0.61620(11) 0.47811(11) 0.0331(4) Uani 1 1 d . . . . .
H16A H 0.5950 0.6137 0.4859 0.050 Uiso 1 1 calc R U . . .
H16B H 0.6786 0.6623 0.4545 0.050 Uiso 1 1 calc R U . . .
H16C H 0.7252 0.6119 0.5274 0.050 Uiso 1 1 calc R U . . .
C17 C 0.84132(15) 0.52728(12) 0.43489(12) 0.0351(5) Uani 1 1 d . . . . .
H17A H 0.8751 0.5691 0.4173 0.053 Uiso 1 1 calc R U . . .
H17B H 0.8556 0.4842 0.4081 0.053 Uiso 1 1 calc R U . . .
H17C H 0.8735 0.5211 0.4899 0.053 Uiso 1 1 calc R U . . .
C18 C 0.62709(16) 0.45674(10) 0.44046(10) 0.0289(4) Uani 1 1 d . . . . .
H18A H 0.6643 0.4442 0.4934 0.043 Uiso 1 1 calc R U . . .
H18B H 0.6377 0.4179 0.4067 0.043 Uiso 1 1 calc R U . . .
H18C H 0.5476 0.4635 0.4348 0.043 Uiso 1 1 calc R U . . .
C20 C 0.52924(13) 0.78449(8) 0.32843(9) 0.0172(3) Uani 1 1 d . . . . .
C21 C 0.53525(13) 0.78923(9) 0.40686(9) 0.0191(3) Uani 1 1 d . . . . .
C22 C 0.63706(14) 0.80473(9) 0.45868(9) 0.0212(3) Uani 1 1 d . . . . .
C23 C 0.73315(14) 0.81487(9) 0.43556(9) 0.0212(3) Uani 1 1 d . . . . .
C24 C 0.72495(14) 0.81071(9) 0.35821(9) 0.0203(3) Uani 1 1 d . . . . .
C25 C 0.62508(13) 0.79720(9) 0.30370(9) 0.0185(3) Uani 1 1 d . . . . .
C26 C 0.43033(14) 0.78410(11) 0.43452(10) 0.0250(4) Uani 1 1 d . . . . .
H26 H 0.3766(18) 0.7544(11) 0.3980(12) 0.031(6) Uiso 1 1 d . . . . .
C27 C 0.37758(18) 0.85857(13) 0.43144(12) 0.0404(5) Uani 1 1 d . . . . .
H27A H 0.4290 0.8911 0.4662 0.061 Uiso 1 1 calc R U . . .
H27B H 0.3085 0.8550 0.4468 0.061 Uiso 1 1 calc R U . . .
H27C H 0.3614 0.8774 0.3793 0.061 Uiso 1 1 calc R U . . .
C28 C 0.44818(16) 0.75151(11) 0.51391(10) 0.0283(4) Uani 1 1 d . . . . .
H28A H 0.4959 0.7833 0.5518 0.043 Uiso 1 1 calc R U . . .
H28B H 0.4837 0.7043 0.5156 0.043 Uiso 1 1 calc R U . . .
H28C H 0.3764 0.7460 0.5253 0.043 Uiso 1 1 calc R U . . .
C29 C 0.84638(15) 0.82798(11) 0.49127(10) 0.0276(4) Uani 1 1 d . . . . .
H29 H 0.8907(16) 0.8562(11) 0.4628(11) 0.023(5) Uiso 1 1 d . . . . .
C30 C 0.84269(18) 0.87072(13) 0.56197(11) 0.0404(5) Uani 1 1 d . . . . .
H30A H 0.8017 0.9156 0.5465 0.061 Uiso 1 1 calc R U . . .
H30B H 0.9185 0.8819 0.5918 0.061 Uiso 1 1 calc R U . . .
H30C H 0.8055 0.8422 0.5930 0.061 Uiso 1 1 calc R U . . .
C31 C 0.90622(18) 0.75609(14) 0.51320(15) 0.0497(6) Uani 1 1 d . . . . .
H31A H 0.8675 0.7279 0.5435 0.075 Uiso 1 1 calc R U . . .
H31B H 0.9827 0.7650 0.5432 0.075 Uiso 1 1 calc R U . . .
H31C H 0.9067 0.7294 0.4669 0.075 Uiso 1 1 calc R U . . .
C32 C 0.62142(14) 0.80084(10) 0.21990(9) 0.0222(3) Uani 1 1 d . . . . .
H32 H 0.5511(15) 0.7793(10) 0.1900(10) 0.014(4) Uiso 1 1 d . . . . .
C33 C 0.71607(15) 0.75955(11) 0.20048(11) 0.0295(4) Uani 1 1 d . . . . .
H33A H 0.7868 0.7834 0.2243 0.044 Uiso 1 1 calc R U . . .
H33B H 0.7040 0.7587 0.1451 0.044 Uiso 1 1 calc R U . . .
H33C H 0.7180 0.7102 0.2196 0.044 Uiso 1 1 calc R U . . .
C34 C 0.62369(16) 0.87962(11) 0.19542(10) 0.0294(4) Uani 1 1 d . . . . .
H34A H 0.5605 0.9053 0.2052 0.044 Uiso 1 1 calc R U . . .
H34B H 0.6190 0.8818 0.1409 0.044 Uiso 1 1 calc R U . . .
H34C H 0.6930 0.9021 0.2245 0.044 Uiso 1 1 calc R U . . .
C60 C 0.19544(14) 0.62439(10) 0.22647(10) 0.0231(4) Uani 1 1 d . . . . .
C61 C 0.13567(14) 0.61850(11) 0.28171(10) 0.0279(4) Uani 1 1 d . . . . .
C62 C 0.08278(17) 0.55300(13) 0.28740(11) 0.0386(5) Uani 1 1 d . . . . .
H62 H 0.0429 0.5484 0.3247 0.046 Uiso 1 1 calc R U . . .
C63 C 0.0864(2) 0.49450(13) 0.24063(11) 0.0427(6) Uani 1 1 d . . . . .
C64 C 0.13957(19) 0.50337(12) 0.18416(11) 0.0382(5) Uani 1 1 d . . . . .
C65 C 0.19343(16) 0.56720(10) 0.17580(10) 0.0280(4) Uani 1 1 d . . . . .
C66 C 0.12368(16) 0.68140(12) 0.33215(11) 0.0318(4) Uani 1 1 d . . . . .
H66 H 0.1764(18) 0.7198(12) 0.3287(12) 0.031(6) Uiso 1 1 d . . . . .
C67 C 0.15004(18) 0.66284(13) 0.41709(12) 0.0383(5) Uani 1 1 d . . . . .
H67A H 0.0971 0.6268 0.4250 0.057 Uiso 1 1 calc R U . . .
H67B H 0.1443 0.7063 0.4462 0.057 Uiso 1 1 calc R U . . .
H67C H 0.2256 0.6435 0.4344 0.057 Uiso 1 1 calc R U . . .
C68 C 0.00572(19) 0.71198(16) 0.30415(15) 0.0535(7) Uani 1 1 d . . . . .
H68A H -0.0090 0.7257 0.2504 0.080 Uiso 1 1 calc R U . . .
H68B H -0.0011 0.7544 0.3345 0.080 Uiso 1 1 calc R U . . .
H68C H -0.0480 0.6754 0.3097 0.080 Uiso 1 1 calc R U . . .
C73 C 0.24271(16) 0.57318(10) 0.10873(11) 0.0294(4) Uani 1 1 d . . . . .
H73 H 0.2852(17) 0.6167(11) 0.1150(11) 0.025(5) Uiso 1 1 d . . . . .
C74 C 0.14864(18) 0.58121(14) 0.03509(11) 0.0412(5) Uani 1 1 d . . . . .
H74A H 0.0988 0.5397 0.0293 0.062 Uiso 1 1 calc R U . . .
H74B H 0.1801 0.5838 -0.0086 0.062 Uiso 1 1 calc R U . . .
H74C H 0.1069 0.6253 0.0376 0.062 Uiso 1 1 calc R U . . .
C75 C 0.3176(2) 0.50934(12) 0.10262(15) 0.0461(6) Uani 1 1 d . . . . .
H75A H 0.3752 0.5038 0.1508 0.069 Uiso 1 1 calc R U . . .
H75B H 0.3524 0.5181 0.0613 0.069 Uiso 1 1 calc R U . . .
H75C H 0.2729 0.4654 0.0919 0.069 Uiso 1 1 calc R U . . .
Si1 Si 0.68733(4) 0.54153(3) 0.41469(3) 0.02083(11) Uani 1 1 d . . . . .
Cl1 Cl 0.40720(3) 0.58457(2) 0.37347(2) 0.02561(11) Uani 1 1 d . . . . .
B1 B 0.44531(15) 0.63508(10) 0.30256(10) 0.0183(3) Uani 1 1 d . . . . .
H3 H 0.3913(15) 0.8756(10) 0.2373(10) 0.016(4) Uiso 1 1 d . . . . .
H4 H 0.2100(17) 0.8582(12) 0.1561(12) 0.031(5) Uiso 1 1 d . . . . .
H5 H 0.1264(18) 0.7445(11) 0.1528(12) 0.030(5) Uiso 1 1 d . . . . .
H12 H 0.7609(17) 0.5025(11) 0.2887(11) 0.025(5) Uiso 1 1 d . . . . .
H13 H 0.7207(19) 0.5217(13) 0.1567(13) 0.041(6) Uiso 1 1 d . . . . .
H14 H 0.5754(18) 0.5967(12) 0.0977(13) 0.033(6) Uiso 1 1 d . . . . .
H15 H 0.4647(17) 0.6531(11) 0.1680(11) 0.024(5) Uiso 1 1 d . . . . .
H22 H 0.6408(16) 0.8073(10) 0.5111(11) 0.024(5) Uiso 1 1 d . . . . .
H24 H 0.7905(16) 0.8190(10) 0.3403(11) 0.023(5) Uiso 1 1 d . . . . .
H64 H 0.132(2) 0.4639(14) 0.1460(14) 0.048(7) Uiso 1 1 d . . . . .
C70 C 0.0382(2) 0.41927(14) 0.24711(13) 0.0217(7) Uani 0.747(7) 1 d . U P A 1
H70 H 0.0796 0.3834 0.2245 0.025(7) Uiso 0.747(7) 1 calc R . P A 1
C71 C -0.0832(3) 0.4187(2) 0.2008(2) 0.0320(8) Uani 0.747(7) 1 d . U P A 1
H71A H -0.1143 0.3706 0.2024 0.048 Uiso 0.747(7) 1 calc R U P A 1
H71B H -0.0882 0.4316 0.1478 0.048 Uiso 0.747(7) 1 calc R U P A 1
H71C H -0.1250 0.4536 0.2223 0.048 Uiso 0.747(7) 1 calc R U P A 1
C72 C 0.0493(9) 0.3981(6) 0.3302(4) 0.0306(15) Uani 0.747(7) 1 d . U P A 1
H72A H 0.0080 0.4324 0.3530 0.046 Uiso 0.747(7) 1 calc R U P A 1
H72B H 0.1278 0.3988 0.3589 0.046 Uiso 0.747(7) 1 calc R U P A 1
H72C H 0.0192 0.3497 0.3319 0.046 Uiso 0.747(7) 1 calc R U P A 1
C70A C -0.0137(6) 0.4472(4) 0.2559(4) 0.022(2) Uani 0.253(7) 1 d . U P A 2
H70A H -0.0730 0.4764 0.2692 0.027 Uiso 0.253(7) 1 calc R U P A 2
C71A C -0.0545(11) 0.4026(7) 0.1844(7) 0.041(3) Uani 0.253(7) 1 d . U P A 2
H71D H -0.1028 0.3641 0.1937 0.061 Uiso 0.253(7) 1 calc R U P A 2
H71E H 0.0091 0.3815 0.1706 0.061 Uiso 0.253(7) 1 calc R U P A 2
H71F H -0.0962 0.4332 0.1428 0.061 Uiso 0.253(7) 1 calc R U P A 2
C72A C 0.050(2) 0.3989(16) 0.3196(12) 0.029(4) Uani 0.253(7) 1 d . U P A 2
H72D H 0.0043 0.3567 0.3231 0.043 Uiso 0.253(7) 1 calc R U P A 2
H72E H 0.0667 0.4253 0.3679 0.043 Uiso 0.253(7) 1 calc R U P A 2
H72F H 0.1189 0.3833 0.3091 0.043 Uiso 0.253(7) 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
C6 C1 C2 118.64(14) . . ?
C6 C1 B1 122.33(14) . . ?
C2 C1 B1 118.97(14) . . ?
C3 C2 C1 120.11(14) . . ?
C3 C2 C20 119.17(14) . . ?
C1 C2 C20 120.44(14) . . ?
C4 C3 C2 120.53(16) . . ?
C4 C3 H3 119.6(11) . . ?
C2 C3 H3 119.9(11) . . ?
C5 C4 C3 119.64(16) . . ?
C5 C4 H4 119.4(12) . . ?
C3 C4 H4 120.9(12) . . ?
C4 C5 C6 121.24(16) . . ?
C4 C5 H5 120.1(13) . . ?
C6 C5 H5 118.7(13) . . ?
C5 C6 C1 119.40(15) . . ?
C5 C6 C60 118.82(14) . . ?
C1 C6 C60 121.63(14) . . ?
C15 C10 C11 118.41(15) . . ?
C15 C10 B1 113.44(14) . . ?
C11 C10 B1 127.62(14) . . ?
C12 C11 C10 117.03(15) . . ?
C12 C11 Si1 113.68(12) . . ?
C10 C11 Si1 129.19(12) . . ?
C13 C12 C11 123.37(17) . . ?
C13 C12 H12 117.2(12) . . ?
C11 C12 H12 119.5(12) . . ?
C14 C13 C12 119.25(17) . . ?
C14 C13 H13 119.6(14) . . ?
C12 C13 H13 121.1(14) . . ?
C13 C14 C15 119.08(16) . . ?
C13 C14 H14 119.0(13) . . ?
C15 C14 H14 121.9(13) . . ?
C14 C15 C10 122.68(16) . . ?
C14 C15 H15 119.8(11) . . ?
C10 C15 H15 117.5(11) . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C20 C21 119.66(14) . . ?
C25 C20 C2 121.30(14) . . ?
C21 C20 C2 118.92(14) . . ?
C22 C21 C20 119.12(15) . . ?
C22 C21 C26 119.82(14) . . ?
C20 C21 C26 120.84(14) . . ?
C23 C22 C21 121.95(15) . . ?
C23 C22 H22 119.2(12) . . ?
C21 C22 H22 118.8(12) . . ?
C24 C23 C22 117.87(15) . . ?
C24 C23 C29 119.10(15) . . ?
C22 C23 C29 123.00(15) . . ?
C23 C24 C25 122.71(15) . . ?
C23 C24 H24 119.6(12) . . ?
C25 C24 H24 117.7(11) . . ?
C24 C25 C20 118.61(14) . . ?
C24 C25 C32 119.16(14) . . ?
C20 C25 C32 122.14(14) . . ?
C28 C26 C27 110.21(15) . . ?
C28 C26 C21 114.65(15) . . ?
C27 C26 C21 109.37(16) . . ?
C28 C26 H26 108.6(13) . . ?
C27 C26 H26 106.0(13) . . ?
C21 C26 H26 107.7(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 C30 114.30(16) . . ?
C23 C29 C31 109.59(16) . . ?
C30 C29 C31 111.02(18) . . ?
C23 C29 H29 106.5(11) . . ?
C30 C29 H29 108.1(11) . . ?
C31 C29 H29 107.0(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 C33 113.29(15) . . ?
C25 C32 C34 109.73(14) . . ?
C33 C32 C34 109.61(15) . . ?
C25 C32 H32 108.6(10) . . ?
C33 C32 H32 107.4(10) . . ?
C34 C32 H32 108.1(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C65 C60 C61 119.43(16) . . ?
C65 C60 C6 122.40(16) . . ?
C61 C60 C6 118.17(16) . . ?
C62 C61 C60 118.11(19) . . ?
C62 C61 C66 119.87(17) . . ?
C60 C61 C66 121.97(17) . . ?
C63 C62 C61 122.69(19) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C64 C63 C62 117.78(19) . . ?
C64 C63 C70 116.4(2) . . ?
C62 C63 C70 125.8(2) . . ?
C64 C63 C70A 138.4(3) . . ?
C62 C63 C70A 99.5(3) . . ?
C63 C64 C65 121.9(2) . . ?
C63 C64 H64 117.4(14) . . ?
C65 C64 H64 120.4(14) . . ?
C64 C65 C60 119.79(18) . . ?
C64 C65 C73 117.72(18) . . ?
C60 C65 C73 122.41(16) . . ?
C61 C66 C67 114.08(17) . . ?
C61 C66 C68 109.09(19) . . ?
C67 C66 C68 110.16(17) . . ?
C61 C66 H66 110.0(12) . . ?
C67 C66 H66 105.2(12) . . ?
C68 C66 H66 108.1(12) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C73 C75 113.02(17) . . ?
C65 C73 C74 109.24(16) . . ?
C75 C73 C74 110.54(18) . . ?
C65 C73 H73 107.5(12) . . ?
C75 C73 H73 109.4(12) . . ?
C74 C73 H73 106.9(12) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C16 Si1 C18 110.55(9) . . ?
C16 Si1 C17 105.84(9) . . ?
C18 Si1 C17 107.13(9) . . ?
C16 Si1 C11 113.91(8) . . ?
C18 Si1 C11 111.78(8) . . ?
C17 Si1 C11 107.17(8) . . ?
C10 B1 C1 122.27(14) . . ?
C10 B1 Cl1 118.74(12) . . ?
C1 B1 Cl1 118.47(12) . . ?
C71 C70 C72 110.8(5) . . ?
C71 C70 C63 108.4(2) . . ?
C72 C70 C63 112.0(4) . . ?
C71 C70 H70 108.5 . . ?
C72 C70 H70 108.5 . . ?
C63 C70 H70 108.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C72A C70A C71A 108.7(14) . . ?
C72A C70A C63 100.7(11) . . ?
C71A C70A C63 104.3(7) . . ?
C72A C70A H70A 114.0 . . ?
C71A C70A H70A 114.0 . . ?
C63 C70A H70A 114.0 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C70A C72A H72D 109.5 . . ?
C70A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C70A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 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
C1 C6 1.414(2) . ?
C1 C2 1.416(2) . ?
C1 B1 1.577(2) . ?
C2 C3 1.395(2) . ?
C2 C20 1.506(2) . ?
C3 C4 1.389(2) . ?
C3 H3 0.969(19) . ?
C4 C5 1.384(2) . ?
C4 H4 0.99(2) . ?
C5 C6 1.397(2) . ?
C5 H5 0.96(2) . ?
C6 C60 1.504(2) . ?
C10 C15 1.406(2) . ?
C10 C11 1.429(2) . ?
C10 B1 1.559(2) . ?
C11 C12 1.399(2) . ?
C11 Si1 1.9011(17) . ?
C12 C13 1.395(3) . ?
C12 H12 0.98(2) . ?
C13 C14 1.377(3) . ?
C13 H13 0.98(2) . ?
C14 C15 1.388(2) . ?
C14 H14 0.94(2) . ?
C15 H15 0.98(2) . ?
C16 Si1 1.8583(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.8799(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si1 1.8616(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C25 1.410(2) . ?
C20 C21 1.413(2) . ?
C21 C22 1.395(2) . ?
C21 C26 1.531(2) . ?
C22 C23 1.390(2) . ?
C22 H22 0.94(2) . ?
C23 C24 1.387(2) . ?
C23 C29 1.523(2) . ?
C24 C25 1.393(2) . ?
C24 H24 0.97(2) . ?
C25 C32 1.516(2) . ?
C26 C28 1.528(2) . ?
C26 C27 1.528(3) . ?
C26 H26 0.98(2) . ?
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 1.525(3) . ?
C29 C31 1.531(3) . ?
C29 H29 1.00(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.531(2) . ?
C32 C34 1.534(3) . ?
C32 H32 0.986(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C60 C65 1.404(3) . ?
C60 C61 1.411(2) . ?
C61 C62 1.403(3) . ?
C61 C66 1.520(3) . ?
C62 C63 1.390(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(3) . ?
C63 C70 1.540(3) . ?
C63 C70A 1.615(7) . ?
C64 C65 1.393(3) . ?
C64 H64 1.00(3) . ?
C65 C73 1.514(3) . ?
C66 C67 1.532(3) . ?
C66 C68 1.535(3) . ?
C66 H66 0.99(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C73 C75 1.535(3) . ?
C73 C74 1.535(3) . ?
C73 H73 0.96(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
Cl1 B1 1.7639(18) . ?
C70 C71 1.525(4) . ?
C70 C72 1.534(6) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C70A C72A 1.51(2) . ?
C70A C71A 1.512(14) . ?
C70A H70A 1.0000 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 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
C6 C1 C2 C3 -5.5(2) . . . . ?
B1 C1 C2 C3 171.63(14) . . . . ?
C6 C1 C2 C20 168.31(14) . . . . ?
B1 C1 C2 C20 -14.6(2) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C20 C2 C3 C4 -174.25(15) . . . . ?
C2 C3 C4 C5 4.5(3) . . . . ?
C3 C4 C5 C6 -2.7(3) . . . . ?
C4 C5 C6 C1 -3.3(3) . . . . ?
C4 C5 C6 C60 172.31(16) . . . . ?
C2 C1 C6 C5 7.3(2) . . . . ?
B1 C1 C6 C5 -169.75(15) . . . . ?
C2 C1 C6 C60 -168.20(15) . . . . ?
B1 C1 C6 C60 14.8(2) . . . . ?
C15 C10 C11 C12 -3.2(2) . . . . ?
B1 C10 C11 C12 167.72(17) . . . . ?
C15 C10 C11 Si1 172.94(13) . . . . ?
B1 C10 C11 Si1 -16.1(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
Si1 C11 C12 C13 -177.30(17) . . . . ?
C11 C12 C13 C14 3.1(3) . . . . ?
C12 C13 C14 C15 -1.7(3) . . . . ?
C13 C14 C15 C10 -2.2(3) . . . . ?
C11 C10 C15 C14 4.7(3) . . . . ?
B1 C10 C15 C14 -167.51(16) . . . . ?
C3 C2 C20 C25 -77.1(2) . . . . ?
C1 C2 C20 C25 109.05(18) . . . . ?
C3 C2 C20 C21 99.05(18) . . . . ?
C1 C2 C20 C21 -74.8(2) . . . . ?
C25 C20 C21 C22 -1.6(2) . . . . ?
C2 C20 C21 C22 -177.78(15) . . . . ?
C25 C20 C21 C26 173.09(15) . . . . ?
C2 C20 C21 C26 -3.1(2) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C26 C21 C22 C23 -175.45(16) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C21 C22 C23 C29 -176.73(16) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C29 C23 C24 C25 178.46(16) . . . . ?
C23 C24 C25 C20 -2.5(3) . . . . ?
C23 C24 C25 C32 174.01(16) . . . . ?
C21 C20 C25 C24 3.1(2) . . . . ?
C2 C20 C25 C24 179.24(15) . . . . ?
C21 C20 C25 C32 -173.29(15) . . . . ?
C2 C20 C25 C32 2.8(2) . . . . ?
C22 C21 C26 C28 -35.8(2) . . . . ?
C20 C21 C26 C28 149.57(16) . . . . ?
C22 C21 C26 C27 88.53(19) . . . . ?
C20 C21 C26 C27 -86.09(19) . . . . ?
C24 C23 C29 C30 148.12(18) . . . . ?
C22 C23 C29 C30 -33.8(3) . . . . ?
C24 C23 C29 C31 -86.5(2) . . . . ?
C22 C23 C29 C31 91.6(2) . . . . ?
C24 C25 C32 C33 47.9(2) . . . . ?
C20 C25 C32 C33 -135.75(17) . . . . ?
C24 C25 C32 C34 -74.99(19) . . . . ?
C20 C25 C32 C34 101.40(18) . . . . ?
C5 C6 C60 C65 94.7(2) . . . . ?
C1 C6 C60 C65 -89.8(2) . . . . ?
C5 C6 C60 C61 -84.6(2) . . . . ?
C1 C6 C60 C61 90.9(2) . . . . ?
C65 C60 C61 C62 4.6(2) . . . . ?
C6 C60 C61 C62 -176.04(16) . . . . ?
C65 C60 C61 C66 -172.93(16) . . . . ?
C6 C60 C61 C66 6.4(2) . . . . ?
C60 C61 C62 C63 -0.5(3) . . . . ?
C66 C61 C62 C63 177.07(19) . . . . ?
C61 C62 C63 C64 -3.4(3) . . . . ?
C61 C62 C63 C70 175.2(2) . . . . ?
C61 C62 C63 C70A -164.3(3) . . . . ?
C62 C63 C64 C65 3.3(3) . . . . ?
C70 C63 C64 C65 -175.4(2) . . . . ?
C70A C63 C64 C65 154.3(5) . . . . ?
C63 C64 C65 C60 0.8(3) . . . . ?
C63 C64 C65 C73 -176.0(2) . . . . ?
C61 C60 C65 C64 -4.8(3) . . . . ?
C6 C60 C65 C64 175.91(17) . . . . ?
C61 C60 C65 C73 171.82(17) . . . . ?
C6 C60 C65 C73 -7.5(3) . . . . ?
C62 C61 C66 C67 51.2(2) . . . . ?
C60 C61 C66 C67 -131.29(18) . . . . ?
C62 C61 C66 C68 -72.4(2) . . . . ?
C60 C61 C66 C68 105.1(2) . . . . ?
C64 C65 C73 C75 -51.2(2) . . . . ?
C60 C65 C73 C75 132.12(19) . . . . ?
C64 C65 C73 C74 72.3(2) . . . . ?
C60 C65 C73 C74 -104.4(2) . . . . ?
C15 C10 B1 C1 -27.4(2) . . . . ?
C11 C10 B1 C1 161.32(16) . . . . ?
C15 C10 B1 Cl1 144.21(13) . . . . ?
C11 C10 B1 Cl1 -27.1(2) . . . . ?
C6 C1 B1 C10 108.72(18) . . . . ?
C2 C1 B1 C10 -68.3(2) . . . . ?
C6 C1 B1 Cl1 -62.87(19) . . . . ?
C2 C1 B1 Cl1 120.12(15) . . . . ?
C64 C63 C70 C71 -93.8(3) . . . . ?
C62 C63 C70 C71 87.6(3) . . . . ?
C64 C63 C70 C72 143.5(5) . . . . ?
C62 C63 C70 C72 -35.0(6) . . . . ?
C64 C63 C70A C72A 112.2(13) . . . . ?
C62 C63 C70A C72A -93.6(12) . . . . ?
C64 C63 C70A C71A -0.4(10) . . . . ?
C62 C63 C70A C71A 153.8(7) . . . . ?
