#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:30:28 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288760 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570370.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_1570370
loop_
_publ_author_name
'Binayeva, Meruyert'
'Ma, Xinghua'
'Ghaemimohammadi, Pejman'
'Biscoe, Mark R.'
_publ_section_title
;
 A general approach to stereospecific Pd-catalyzed cross-coupling
 reactions of benzylic stereocenters.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              14124
_journal_page_last               14130
_journal_paper_doi               10.1039/d3sc04519f
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H53 B O2 Sn'
_chemical_formula_sum            'C32 H53 B O2 Sn'
_chemical_formula_weight         599.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2gwymy
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-26 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.8670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8925(4)
_cell_length_b                   19.7704(7)
_cell_length_c                   15.6033(5)
_cell_measurement_reflns_used    9010
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      72.44
_cell_measurement_theta_min      3.75
_cell_volume                     3160.17(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74321
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.537
_diffrn_reflns_theta_min         3.011
_exptl_absorpt_coefficient_mu    6.602
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4354
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   0.023(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         12341
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0553
_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)+(0.1090P)²+3.2258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                12256
_reflns_number_total             12341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04519f2.cif
_cod_data_source_block           b-4-114
_cod_depositor_comments          'Adding full bibliography for 1570370.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1570370
_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_min   0.269
_shelx_estimated_absorpt_t_max   0.734
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Sn1 Sn 0.86839(4) 0.62716(2) 0.44738(2) 0.02147(13) Uani 1 1 d . . . . .
B1 B 0.7553(9) 0.4356(4) 0.5682(6) 0.0324(17) Uani 1 1 d . . . . .
O1 O 0.6272(5) 0.4427(3) 0.5609(4) 0.0391(14) Uani 1 1 d . . . . .
O2 O 0.8137(5) 0.3832(3) 0.6198(5) 0.0516(15) Uani 1 1 d . . . . .
C1 C 1.0298(7) 0.5783(3) 0.4179(5) 0.0270(13) Uani 1 1 d . . . . .
H1A H 0.998071 0.532931 0.390999 0.032 Uiso 1 1 calc R U . . .
C2 C 1.1499(8) 0.5663(4) 0.5020(5) 0.0374(16) Uani 1 1 d . . . . .
H2A H 1.178949 0.609965 0.533431 0.045 Uiso 1 1 calc R U . . .
H2B H 1.126287 0.536037 0.544451 0.045 Uiso 1 1 calc R U . . .
C3 C 1.2612(8) 0.5352(4) 0.4785(8) 0.052(2) Uani 1 1 d . . . . .
H3A H 1.236653 0.488805 0.454837 0.062 Uiso 1 1 calc R U . . .
H3B H 1.338982 0.531846 0.534307 0.062 Uiso 1 1 calc R U . . .
C4 C 1.2952(8) 0.5773(5) 0.4066(8) 0.051(2) Uani 1 1 d . . . . .
H4A H 1.328308 0.622170 0.432313 0.062 Uiso 1 1 calc R U . . .
H4B H 1.365040 0.554282 0.390351 0.062 Uiso 1 1 calc R U . . .
C5 C 1.1771(10) 0.5863(6) 0.3223(7) 0.055(2) Uani 1 1 d . . . . .
H5A H 1.148922 0.541706 0.293393 0.066 Uiso 1 1 calc R U . . .
H5B H 1.199916 0.615240 0.278183 0.066 Uiso 1 1 calc R U . . .
C6 C 1.0658(7) 0.6185(5) 0.3457(5) 0.0327(16) Uani 1 1 d . . . . .
H6A H 0.988146 0.621786 0.289673 0.039 Uiso 1 1 calc R U . . .
H6B H 1.091100 0.664993 0.368441 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7154(6) 0.6486(3) 0.3193(5) 0.0269(13) Uani 1 1 d . . . . .
H7A H 0.745784 0.686141 0.288455 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6913(8) 0.5862(4) 0.2579(6) 0.0422(19) Uani 1 1 d . . . . .
H8A H 0.669733 0.547186 0.289993 0.051 Uiso 1 1 calc R U . . .
H8B H 0.771823 0.575078 0.244929 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5790(9) 0.5984(7) 0.1678(7) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.602960 0.635381 0.133809 0.073 Uiso 1 1 calc R U . . .
H9B H 0.564313 0.556952 0.130002 0.073 Uiso 1 1 calc R U . . .
C10 C 0.4543(7) 0.6169(4) 0.1854(5) 0.0383(18) Uani 1 1 d . . . . .
H10A H 0.427859 0.579005 0.216873 0.046 Uiso 1 1 calc R U . . .
H10B H 0.383370 0.624859 0.126741 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4759(7) 0.6805(4) 0.2442(5) 0.0381(16) Uani 1 1 d . . . . .
H11A H 0.494683 0.719140 0.210246 0.046 Uiso 1 1 calc R U . . .
H11B H 0.395384 0.690985 0.257525 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5887(7) 0.6713(4) 0.3332(5) 0.0372(16) Uani 1 1 d . . . . .
H12A H 0.563883 0.637164 0.370835 0.045 Uiso 1 1 calc R U . . .
H12B H 0.604628 0.714544 0.367105 0.045 Uiso 1 1 calc R U . . .
C13 C 0.9323(6) 0.7161(3) 0.5322(4) 0.0234(12) Uani 1 1 d . . . . .
H13A H 0.965665 0.700219 0.596860 0.028 Uiso 1 1 calc R U . . .
C14 C 1.0437(6) 0.7545(3) 0.5150(5) 0.0313(14) Uani 1 1 d . . . . .
H14A H 1.118809 0.723547 0.524887 0.038 Uiso 1 1 calc R U . . .
H14B H 1.014769 0.769662 0.450748 0.038 Uiso 1 1 calc R U . . .
C15 C 1.0873(7) 0.8156(4) 0.5773(6) 0.0368(16) Uani 1 1 d . . . . .
H15A H 1.126412 0.799828 0.641086 0.044 Uiso 1 1 calc R U . . .
H15B H 1.155412 0.840273 0.561195 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9759(7) 0.8633(3) 0.5706(5) 0.0323(16) Uani 1 1 d . . . . .
H16A H 0.944024 0.884021 0.509185 0.039 Uiso 1 1 calc R U . . .
H16B H 1.007228 0.900030 0.615935 0.039 Uiso 1 1 calc R U . . .
C17 C 0.8644(7) 0.8256(4) 0.5878(5) 0.0323(14) Uani 1 1 d . . . . .
H17A H 0.790332 0.856957 0.579196 0.039 Uiso 1 1 calc R U . . .
H17B H 0.893773 0.809418 0.651642 0.039 Uiso 1 1 calc R U . . .
C18 C 0.8186(7) 0.7651(4) 0.5233(5) 0.0319(15) Uani 1 1 d . . . . .
H18A H 0.782263 0.781584 0.459660 0.038 Uiso 1 1 calc R U . . .
H18B H 0.748489 0.740891 0.537628 0.038 Uiso 1 1 calc R U . . .
C19 C 0.7737(7) 0.5564(3) 0.5145(5) 0.0275(13) Uani 1 1 d . . . . .
H19A H 0.679591 0.554279 0.475453 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7781(7) 0.5853(3) 0.6044(4) 0.0273(13) Uani 1 1 d . . . . .
C21 C 0.6721(8) 0.6225(5) 0.6092(5) 0.0427(17) Uani 1 1 d . . . . .
H21A H 0.597574 0.628122 0.555986 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6740(10) 0.6512(5) 0.6900(7) 0.055(2) Uani 1 1 d . . . . .
H22A H 0.600813 0.676633 0.691647 0.066 Uiso 1 1 calc R U . . .
C23 C 0.7789(10) 0.6439(5) 0.7676(7) 0.057(3) Uani 1 1 d . . . . .
H23A H 0.778880 0.664431 0.822665 0.069 Uiso 1 1 calc R U . . .
C24 C 0.8866(9) 0.6060(6) 0.7662(6) 0.058(3) Uani 1 1 d . . . . .
H24A H 0.959575 0.600060 0.820328 0.069 Uiso 1 1 calc R U . . .
C25 C 0.8855(8) 0.5772(5) 0.6849(6) 0.0398(17) Uani 1 1 d . . . . .
H25A H 0.958606 0.551519 0.683557 0.048 Uiso 1 1 calc R U . . .
C26 C 0.8275(9) 0.4839(3) 0.5201(6) 0.0342(16) Uani 1 1 d . . . . .
H26A H 0.922265 0.484009 0.554901 0.041 Uiso 1 1 calc R U . . .
H26B H 0.814748 0.467030 0.457918 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7124(8) 0.3455(5) 0.6429(6) 0.0426(18) Uani 1 1 d . . . . .
C28 C 0.6668(12) 0.2884(5) 0.5758(9) 0.058(3) Uani 1 1 d . . . . .
H28A H 0.622544 0.306824 0.514769 0.087 Uiso 1 1 calc R U . . .
H28B H 0.606117 0.259642 0.593509 0.087 Uiso 1 1 calc R U . . .
H28C H 0.742173 0.261432 0.575438 0.087 Uiso 1 1 calc R U . . .
C29 C 0.7751(11) 0.3187(7) 0.7400(9) 0.081(4) Uani 1 1 d . . . . .
H29A H 0.855314 0.294144 0.744707 0.122 Uiso 1 1 calc R U . . .
H29B H 0.714166 0.288083 0.754497 0.122 Uiso 1 1 calc R U . . .
H29C H 0.796048 0.356652 0.782919 0.122 Uiso 1 1 calc R U . . .
C30 C 0.6078(8) 0.4001(4) 0.6336(5) 0.0369(17) Uani 1 1 d . . . . .
C31 C 0.6352(14) 0.4448(6) 0.7179(8) 0.072(4) Uani 1 1 d . . . . .
H31A H 0.582058 0.485965 0.701723 0.108 Uiso 1 1 calc R U . . .
H31B H 0.727857 0.457116 0.740804 0.108 Uiso 1 1 calc R U . . .
H31C H 0.613224 0.420132 0.765174 0.108 Uiso 1 1 calc R U . . .
C32 C 0.4707(8) 0.3741(6) 0.5996(7) 0.051(2) Uani 1 1 d . . . . .
H32A H 0.410052 0.411644 0.595166 0.077 Uiso 1 1 calc R U . . .
H32B H 0.459696 0.340064 0.642031 0.077 Uiso 1 1 calc R U . . .
H32C H 0.452627 0.353680 0.539358 0.077 Uiso 1 1 calc R U . . .
Sn2 Sn 0.11742(3) 0.37637(2) 0.04852(2) 0.01938(13) Uani 1 1 d . . . . .
B2 B 0.2983(8) 0.5564(4) -0.0496(5) 0.0300(15) Uani 1 1 d . U . . .
O3 O 0.2155(6) 0.5960(5) -0.1115(7) 0.090(3) Uani 1 1 d . U . . .
O4 O 0.4204(7) 0.5648(5) -0.0493(6) 0.073(3) Uani 1 1 d . U . . .
C41 C -0.0417(6) 0.4222(3) 0.0830(4) 0.0252(12) Uani 1 1 d . . . . .
H41A H -0.011104 0.467904 0.109055 0.030 Uiso 1 1 calc R U . . .
C42 C -0.1616(7) 0.4331(4) -0.0019(5) 0.0371(16) Uani 1 1 d . . . . .
H42A H -0.191094 0.389022 -0.031823 0.045 Uiso 1 1 calc R U . . .
H42B H -0.137575 0.462220 -0.045407 0.045 Uiso 1 1 calc R U . . .
C43 C -0.2735(8) 0.4661(4) 0.0208(7) 0.047(2) Uani 1 1 d . . . . .
H43A H -0.248442 0.512676 0.043461 0.057 Uiso 1 1 calc R U . . .
H43B H -0.351522 0.469017 -0.034956 0.057 Uiso 1 1 calc R U . . .
C44 C -0.3062(8) 0.4253(5) 0.0930(7) 0.048(2) Uani 1 1 d . . . . .
H44A H -0.375750 0.448732 0.109004 0.058 Uiso 1 1 calc R U . . .
H44B H -0.339889 0.380393 0.067751 0.058 Uiso 1 1 calc R U . . .
C45 C -0.1884(8) 0.4159(5) 0.1782(6) 0.0449(19) Uani 1 1 d . . . . .
H45A H -0.212598 0.387576 0.222236 0.054 Uiso 1 1 calc R U . . .
H45B H -0.159423 0.460512 0.206822 0.054 Uiso 1 1 calc R U . . .
C46 C -0.0766(6) 0.3824(5) 0.1559(5) 0.0323(14) Uani 1 1 d . . . . .
H46A H -0.102178 0.335775 0.133931 0.039 Uiso 1 1 calc R U . . .
H46B H 0.000984 0.379570 0.211993 0.039 Uiso 1 1 calc R U . . .
C47 C 0.2804(6) 0.3560(3) 0.1736(4) 0.0234(12) Uani 1 1 d . . . . .
H47A H 0.257529 0.314839 0.202342 0.028 Uiso 1 1 calc R U . . .
C48 C 0.3016(7) 0.4140(4) 0.2419(5) 0.0319(15) Uani 1 1 d . . . . .
H48A H 0.220933 0.421073 0.256522 0.038 Uiso 1 1 calc R U . . .
H48B H 0.319900 0.456107 0.214093 0.038 Uiso 1 1 calc R U . . .
C49 C 0.4159(8) 0.3991(5) 0.3303(5) 0.0419(19) Uani 1 1 d . . . . .
H49A H 0.430398 0.438718 0.371395 0.050 Uiso 1 1 calc R U . . .
H49B H 0.393404 0.359998 0.361705 0.050 Uiso 1 1 calc R U . . .
C50 C 0.5403(7) 0.3838(5) 0.3107(5) 0.0374(17) Uani 1 1 d . . . . .
H50A H 0.568100 0.424695 0.285567 0.045 Uiso 1 1 calc R U . . .
H50B H 0.610385 0.371807 0.368227 0.045 Uiso 1 1 calc R U . . .
C51 C 0.5208(7) 0.3262(4) 0.2436(5) 0.0351(15) Uani 1 1 d . . . . .
H51A H 0.502936 0.284038 0.271515 0.042 Uiso 1 1 calc R U . . .
H51B H 0.601883 0.319419 0.229349 0.042 Uiso 1 1 calc R U . . .
C52 C 0.4070(6) 0.3405(4) 0.1550(5) 0.0288(13) Uani 1 1 d . . . . .
H52A H 0.429539 0.379549 0.123455 0.035 Uiso 1 1 calc R U . . .
H52B H 0.393257 0.300765 0.114293 0.035 Uiso 1 1 calc R U . . .
C53 C 0.0544(6) 0.2842(3) -0.0300(4) 0.0248(13) Uani 1 1 d . . . . .
H53A H 0.007187 0.298412 -0.094335 0.030 Uiso 1 1 calc R U . . .
C54 C -0.0418(7) 0.2422(3) 0.0000(6) 0.0339(15) Uani 1 1 d . . . . .
H54A H -0.118684 0.270341 -0.003796 0.041 Uiso 1 1 calc R U . . .
H54B H 0.000368 0.228343 0.064303 0.041 Uiso 1 1 calc R U . . .
C55 C -0.0875(8) 0.1786(4) -0.0597(6) 0.0425(18) Uani 1 1 d . . . . .
H55A H -0.144133 0.150981 -0.035452 0.051 Uiso 1 1 calc R U . . .
H55B H -0.139389 0.192299 -0.122629 0.051 Uiso 1 1 calc R U . . .
C56 C 0.0282(8) 0.1367(4) -0.0610(6) 0.0390(17) Uani 1 1 d . . . . .
H56A H 0.073526 0.118414 0.000751 0.047 Uiso 1 1 calc R U . . .
H56B H -0.003356 0.097963 -0.102951 0.047 Uiso 1 1 calc R U . . .
C57 C 0.1231(8) 0.1771(4) -0.0908(6) 0.0400(17) Uani 1 1 d . . . . .
H57A H 0.081017 0.190915 -0.155186 0.048 Uiso 1 1 calc R U . . .
H57B H 0.199448 0.148538 -0.087026 0.048 Uiso 1 1 calc R U . . .
C58 C 0.1696(7) 0.2404(3) -0.0316(5) 0.0272(13) Uani 1 1 d . . . . .
H58A H 0.220916 0.226465 0.031404 0.033 Uiso 1 1 calc R U . . .
H58B H 0.227283 0.267288 -0.055642 0.033 Uiso 1 1 calc R U . . .
C59 C 0.1640(7) 0.4510(3) -0.0406(5) 0.0275(13) Uani 1 1 d . . . . .
H59A H 0.080850 0.474975 -0.074518 0.033 Uiso 1 1 calc R U . . .
C60 C 0.2077(7) 0.4150(3) -0.1107(5) 0.0270(13) Uani 1 1 d . . . . .
C61 C 0.3353(8) 0.3942(4) -0.0961(5) 0.0340(17) Uani 1 1 d . . . . .
H61A H 0.401634 0.405010 -0.040133 0.041 Uiso 1 1 calc R U . . .
C62 C 0.3676(10) 0.3579(4) -0.1615(8) 0.054(2) Uani 1 1 d . . . . .
H62A H 0.454646 0.342965 -0.149659 0.064 Uiso 1 1 calc R U . . .
C63 C 0.2715(12) 0.3437(5) -0.2445(7) 0.060(3) Uani 1 1 d . . . . .
H63A H 0.293197 0.319247 -0.289747 0.073 Uiso 1 1 calc R U . . .
C64 C 0.1450(10) 0.3650(6) -0.2614(6) 0.057(3) Uani 1 1 d . . . . .
H64A H 0.079473 0.355304 -0.318277 0.069 Uiso 1 1 calc R U . . .
C65 C 0.1139(8) 0.4005(4) -0.1949(5) 0.0398(17) Uani 1 1 d . . . . .
H65A H 0.026673 0.415325 -0.207106 0.048 Uiso 1 1 calc R U . . .
C66 C 0.2604(7) 0.5049(3) 0.0139(5) 0.0285(13) Uani 1 1 d . . . . .
H66A H 0.340422 0.482336 0.054159 0.034 Uiso 1 1 calc R U . . .
H66B H 0.220862 0.529825 0.053028 0.034 Uiso 1 1 calc R U . . .
C67 C 0.3000(9) 0.6473(6) -0.1373(6) 0.074(3) Uani 1 1 d D U . . .
C68 C 0.3646(18) 0.7037(7) -0.0674(10) 0.095(6) Uani 1 1 d D U . . .
H68A H 0.397635 0.739338 -0.097449 0.142 Uiso 1 1 calc R U . . .
H68B H 0.437177 0.684487 -0.017250 0.142 Uiso 1 1 calc R U . . .
H68C H 0.299969 0.722850 -0.043344 0.142 Uiso 1 1 calc R U . . .
C69 C 0.2120(9) 0.6736(6) -0.2317(8) 0.068(3) Uani 1 1 d D U . . .
H69A H 0.158613 0.636374 -0.266518 0.102 Uiso 1 1 calc R U . . .
H69B H 0.266714 0.691657 -0.264863 0.102 Uiso 1 1 calc R U . . .
H69C H 0.154870 0.709482 -0.223447 0.102 Uiso 1 1 calc R U . . .
C70 C 0.4025(9) 0.6003(6) -0.1353(7) 0.076(3) Uani 1 1 d D U . . .
C71 C 0.352(2) 0.5587(8) -0.2262(9) 0.107(6) Uani 1 1 d D U . . .
H71A H 0.257182 0.554521 -0.245871 0.160 Uiso 1 1 calc R U . . .
H71B H 0.391864 0.513545 -0.216116 0.160 Uiso 1 1 calc R U . . .
H71C H 0.376841 0.582035 -0.273448 0.160 Uiso 1 1 calc R U . . .
C72 C 0.5401(8) 0.6320(6) -0.1201(7) 0.050(2) Uani 1 1 d D U . . .
H72A H 0.585274 0.639360 -0.054800 0.075 Uiso 1 1 calc R U . . .
H72B H 0.529663 0.675271 -0.152348 0.075 Uiso 1 1 calc R U . . .
H72C H 0.591512 0.601087 -0.143603 0.075 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
C7 Sn1 C13 113.0(2) . . ?
C7 Sn1 C1 108.3(2) . . ?
C13 Sn1 C1 111.9(3) . . ?
C7 Sn1 C19 103.0(3) . . ?
C13 Sn1 C19 109.2(2) . . ?
C1 Sn1 C19 111.1(2) . . ?
O2 B1 O1 113.2(6) . . ?
O2 B1 C26 122.9(7) . . ?
O1 B1 C26 123.8(7) . . ?
B1 O1 C30 106.5(6) . . ?
B1 O2 C27 107.3(6) . . ?
C2 C1 C6 110.8(6) . . ?
C2 C1 Sn1 113.8(5) . . ?
C6 C1 Sn1 110.4(4) . . ?
C2 C1 H1A 107.2 . . ?
C6 C1 H1A 107.2 . . ?
Sn1 C1 H1A 107.2 . . ?
C3 C2 C1 112.2(7) . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 111.6(6) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 110.7(7) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 110.8(7) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C1 112.4(7) . . ?
C5 C6 H6A 109.1 . . ?
C1 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C1 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C12 110.7(6) . . ?
C8 C7 Sn1 109.5(5) . . ?
C12 C7 Sn1 111.9(5) . . ?
C8 C7 H7A 108.2 . . ?
C12 C7 H7A 108.2 . . ?
Sn1 C7 H7A 108.2 . . ?
C7 C8 C9 111.1(7) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 110.8(8) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 110.0(7) . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 111.2(6) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C7 113.1(6) . . ?
C11 C12 H12A 109.0 . . ?
C7 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C7 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 109.4(5) . . ?
C14 C13 Sn1 113.9(4) . . ?
C18 C13 Sn1 112.0(4) . . ?
C14 C13 H13A 107.1 . . ?
C18 C13 H13A 107.1 . . ?
Sn1 C13 H13A 107.1 . . ?
C15 C14 C13 112.0(6) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 112.5(6) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 110.5(6) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 111.5(6) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C13 111.1(6) . . ?
C17 C18 H18A 109.4 . . ?
C13 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C13 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C26 114.3(6) . . ?
C20 C19 Sn1 109.4(4) . . ?
C26 C19 Sn1 112.8(5) . . ?
C20 C19 H19A 106.6 . . ?
C26 C19 H19A 106.6 . . ?
Sn1 C19 H19A 106.6 . . ?
C21 C20 C25 117.9(7) . . ?
C21 C20 C19 119.2(7) . . ?
C25 C20 C19 122.9(7) . . ?
C22 C21 C20 120.8(8) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C23 C22 C21 121.2(9) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 119.9(8) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 119.2(9) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C24 C25 C20 121.0(8) . . ?
C24 C25 H25A 119.5 . . ?
C20 C25 H25A 119.5 . . ?
C19 C26 B1 110.4(6) . . ?
C19 C26 H26A 109.6 . . ?
B1 C26 H26A 109.6 . . ?
C19 C26 H26B 109.6 . . ?
B1 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
O2 C27 C28 107.8(7) . . ?
O2 C27 C29 107.3(7) . . ?
C28 C27 C29 111.0(9) . . ?
O2 C27 C30 102.4(6) . . ?
C28 C27 C30 113.7(7) . . ?
C29 C27 C30 113.8(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C32 107.9(6) . . ?
O1 C30 C31 107.0(7) . . ?
C32 C30 C31 112.6(8) . . ?
O1 C30 C27 100.2(6) . . ?
C32 C30 C27 114.2(7) . . ?
C31 C30 C27 113.8(9) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C53 Sn2 C41 111.3(2) . . ?
C53 Sn2 C47 110.8(2) . . ?
C41 Sn2 C47 109.2(2) . . ?
C53 Sn2 C59 107.6(2) . . ?
C41 Sn2 C59 104.5(2) . . ?
C47 Sn2 C59 113.3(2) . . ?
O3 B2 O4 110.9(7) . . ?
O3 B2 C66 125.6(7) . . ?
O4 B2 C66 123.5(7) . . ?
B2 O3 C67 105.4(7) . . ?
B2 O4 C70 103.5(7) . . ?
C42 C41 C46 111.2(6) . . ?
C42 C41 Sn2 111.3(5) . . ?
C46 C41 Sn2 112.8(4) . . ?
C42 C41 H41A 107.1 . . ?
C46 C41 H41A 107.1 . . ?
Sn2 C41 H41A 107.1 . . ?
C41 C42 C43 112.0(7) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 110.5(6) . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C43 111.9(7) . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 111.0(7) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C41 111.3(7) . . ?
C45 C46 H46A 109.4 . . ?
C41 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C41 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C52 110.4(5) . . ?
C48 C47 Sn2 111.6(4) . . ?
C52 C47 Sn2 112.2(4) . . ?
C48 C47 H47A 107.5 . . ?
C52 C47 H47A 107.5 . . ?
Sn2 C47 H47A 107.5 . . ?
C47 C48 C49 111.4(6) . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C48 111.3(6) . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C51 C50 C49 111.4(6) . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 111.3(6) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C47 C52 C51 111.7(6) . . ?
C47 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C47 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C58 110.3(5) . . ?
C54 C53 Sn2 113.6(5) . . ?
C58 C53 Sn2 112.3(4) . . ?
C54 C53 H53A 106.7 . . ?
C58 C53 H53A 106.7 . . ?
Sn2 C53 H53A 106.7 . . ?
C53 C54 C55 111.8(6) . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C54 110.8(6) . . ?
C56 C55 H55A 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C57 C56 C55 112.2(6) . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 C58 111.6(6) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C53 C58 C57 111.5(6) . . ?
C53 C58 H58A 109.3 . . ?
C57 C58 H58A 109.3 . . ?
C53 C58 H58B 109.3 . . ?
C57 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
C60 C59 C66 113.8(6) . . ?
C60 C59 Sn2 109.8(4) . . ?
C66 C59 Sn2 112.1(4) . . ?
C60 C59 H59A 106.9 . . ?
C66 C59 H59A 106.9 . . ?
Sn2 C59 H59A 106.9 . . ?
C61 C60 C65 117.7(7) . . ?
C61 C60 C59 124.3(6) . . ?
C65 C60 C59 118.0(7) . . ?
C62 C61 C60 121.4(8) . . ?
C62 C61 H61A 119.3 . . ?
C60 C61 H61A 119.3 . . ?
C61 C62 C63 119.4(9) . . ?
C61 C62 H62A 120.3 . . ?
C63 C62 H62A 120.3 . . ?
C64 C63 C62 120.3(8) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C63 C64 C65 119.6(8) . . ?
C63 C64 H64A 120.2 . . ?
C65 C64 H64A 120.2 . . ?
C64 C65 C60 121.5(8) . . ?
C64 C65 H65A 119.2 . . ?
C60 C65 H65A 119.2 . . ?
C59 C66 B2 112.2(6) . . ?
C59 C66 H66A 109.2 . . ?
B2 C66 H66A 109.2 . . ?
C59 C66 H66B 109.2 . . ?
B2 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C70 C67 O3 95.7(8) . . ?
C70 C67 C69 117.4(10) . . ?
O3 C67 C69 104.0(7) . . ?
C70 C67 C68 106.5(10) . . ?
O3 C67 C68 117.8(9) . . ?
C69 C67 C68 114.4(11) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 O4 100.9(9) . . ?
C67 C70 C72 116.1(9) . . ?
O4 C70 C72 103.3(7) . . ?
C67 C70 C71 106.8(10) . . ?
O4 C70 C71 118.2(9) . . ?
C72 C70 C71 111.6(11) . . ?
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 . . ?
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
Sn1 C7 2.165(7) . ?
Sn1 C13 2.167(6) . ?
Sn1 C1 2.189(6) . ?
Sn1 C19 2.202(7) . ?
B1 O2 1.333(10) . ?
B1 O1 1.368(10) . ?
B1 C26 1.580(10) . ?
O1 C30 1.485(9) . ?
O2 C27 1.475(9) . ?
C1 C2 1.524(10) . ?
C1 C6 1.534(9) . ?
C1 H1A 1.0000 . ?
C2 C3 1.512(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.540(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.505(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.520(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.528(9) . ?
C7 C12 1.535(9) . ?
C7 H7A 1.0000 . ?
C8 C9 1.537(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.519(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.527(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.520(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.531(9) . ?
C13 C18 1.542(9) . ?
C13 H13A 1.0000 . ?
C14 C15 1.522(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.512(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.525(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.533(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.501(9) . ?
C19 C26 1.540(9) . ?
C19 H19A 1.0000 . ?
C20 C21 1.391(11) . ?
C20 C25 1.405(11) . ?
C21 C22 1.378(13) . ?
C21 H21A 0.9500 . ?
C22 C23 1.361(15) . ?
C22 H22A 0.9500 . ?
C23 C24 1.398(16) . ?
C23 H23A 0.9500 . ?
C24 C25 1.388(13) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.505(14) . ?
C27 C29 1.530(12) . ?
C27 C30 1.540(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.495(11) . ?
C30 C31 1.527(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Sn2 C53 2.172(6) . ?
Sn2 C41 2.179(6) . ?
Sn2 C47 2.184(6) . ?
Sn2 C59 2.201(6) . ?
B2 O3 1.329(11) . ?
B2 O4 1.339(11) . ?
B2 C66 1.571(10) . ?
O3 C67 1.512(11) . ?
O4 C70 1.467(12) . ?
C41 C42 1.527(9) . ?
C41 C46 1.535(10) . ?
C41 H41A 1.0000 . ?
C42 C43 1.527(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.523(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.512(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.526(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.528(9) . ?
C47 C52 1.533(9) . ?
C47 H47A 1.0000 . ?
C48 C49 1.540(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.518(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.512(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.537(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.530(9) . ?
C53 C58 1.532(9) . ?
C53 H53A 1.0000 . ?
C54 C55 1.543(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.514(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.500(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.535(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.511(9) . ?
C59 C66 1.534(9) . ?
C59 H59A 1.0000 . ?
C60 C61 1.392(11) . ?
C60 C65 1.393(10) . ?
C61 C62 1.386(12) . ?
C61 H61A 0.9500 . ?
C62 C63 1.389(16) . ?
C62 H62A 0.9500 . ?
C63 C64 1.378(16) . ?
C63 H63A 0.9500 . ?
C64 C65 1.387(13) . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C70 1.445(17) . ?
C67 C69 1.549(10) . ?
C67 C68 1.551(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.566(10) . ?
C70 C71 1.569(10) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
O2 B1 O1 C30 14.9(9) . . . . ?
C26 B1 O1 C30 -165.5(7) . . . . ?
O1 B1 O2 C27 6.6(10) . . . . ?
C26 B1 O2 C27 -173.0(7) . . . . ?
C6 C1 C2 C3 -52.6(8) . . . . ?
Sn1 C1 C2 C3 -177.6(5) . . . . ?
C1 C2 C3 C4 54.4(10) . . . . ?
C2 C3 C4 C5 -56.2(11) . . . . ?
C3 C4 C5 C6 56.5(11) . . . . ?
C4 C5 C6 C1 -56.1(11) . . . . ?
C2 C1 C6 C5 53.4(9) . . . . ?
Sn1 C1 C6 C5 -179.6(6) . . . . ?
C12 C7 C8 C9 53.6(10) . . . . ?
Sn1 C7 C8 C9 177.5(7) . . . . ?
C7 C8 C9 C10 -58.0(12) . . . . ?
C8 C9 C10 C11 58.9(12) . . . . ?
C9 C10 C11 C12 -56.6(10) . . . . ?
C10 C11 C12 C7 54.0(9) . . . . ?
C8 C7 C12 C11 -52.3(9) . . . . ?
Sn1 C7 C12 C11 -174.8(5) . . . . ?
C18 C13 C14 C15 55.1(7) . . . . ?
Sn1 C13 C14 C15 -178.8(5) . . . . ?
C13 C14 C15 C16 -55.3(8) . . . . ?
C14 C15 C16 C17 54.4(9) . . . . ?
C15 C16 C17 C18 -55.4(8) . . . . ?
C16 C17 C18 C13 57.1(8) . . . . ?
C14 C13 C18 C17 -56.0(8) . . . . ?
Sn1 C13 C18 C17 176.7(5) . . . . ?
C26 C19 C20 C21 -138.3(7) . . . . ?
Sn1 C19 C20 C21 94.1(7) . . . . ?
C26 C19 C20 C25 42.2(9) . . . . ?
Sn1 C19 C20 C25 -85.3(7) . . . . ?
C25 C20 C21 C22 1.1(13) . . . . ?
C19 C20 C21 C22 -178.4(8) . . . . ?
C20 C21 C22 C23 -0.4(15) . . . . ?
C21 C22 C23 C24 -0.7(16) . . . . ?
C22 C23 C24 C25 0.9(15) . . . . ?
C23 C24 C25 C20 -0.2(14) . . . . ?
C21 C20 C25 C24 -0.8(12) . . . . ?
C19 C20 C25 C24 178.6(8) . . . . ?
C20 C19 C26 B1 54.6(9) . . . . ?
Sn1 C19 C26 B1 -179.6(5) . . . . ?
O2 B1 C26 C19 -147.3(8) . . . . ?
O1 B1 C26 C19 33.1(11) . . . . ?
B1 O2 C27 C28 96.0(9) . . . . ?
B1 O2 C27 C29 -144.3(10) . . . . ?
B1 O2 C27 C30 -24.2(9) . . . . ?
B1 O1 C30 C32 -148.0(8) . . . . ?
B1 O1 C30 C31 90.6(9) . . . . ?
B1 O1 C30 C27 -28.3(8) . . . . ?
O2 C27 C30 O1 31.0(7) . . . . ?
C28 C27 C30 O1 -85.0(8) . . . . ?
C29 C27 C30 O1 146.5(7) . . . . ?
O2 C27 C30 C32 146.1(7) . . . . ?
C28 C27 C30 C32 30.0(10) . . . . ?
C29 C27 C30 C32 -98.5(9) . . . . ?
O2 C27 C30 C31 -82.8(8) . . . . ?
C28 C27 C30 C31 161.2(7) . . . . ?
C29 C27 C30 C31 32.6(10) . . . . ?
O4 B2 O3 C67 -14.9(13) . . . . ?
C66 B2 O3 C67 166.4(8) . . . . ?
O3 B2 O4 C70 -15.4(12) . . . . ?
C66 B2 O4 C70 163.3(8) . . . . ?
C46 C41 C42 C43 54.1(9) . . . . ?
Sn2 C41 C42 C43 -179.2(5) . . . . ?
C41 C42 C43 C44 -54.7(10) . . . . ?
C42 C43 C44 C45 56.1(11) . . . . ?
C43 C44 C45 C46 -56.7(11) . . . . ?
C44 C45 C46 C41 55.4(10) . . . . ?
C42 C41 C46 C45 -54.1(9) . . . . ?
Sn2 C41 C46 C45 -179.9(5) . . . . ?
C52 C47 C48 C49 -54.9(8) . . . . ?
Sn2 C47 C48 C49 179.5(5) . . . . ?
C47 C48 C49 C50 55.7(10) . . . . ?
C48 C49 C50 C51 -55.7(10) . . . . ?
C49 C50 C51 C52 55.5(9) . . . . ?
C48 C47 C52 C51 54.9(8) . . . . ?
Sn2 C47 C52 C51 -179.9(4) . . . . ?
C50 C51 C52 C47 -55.4(8) . . . . ?
C58 C53 C54 C55 -54.8(8) . . . . ?
Sn2 C53 C54 C55 178.1(5) . . . . ?
C53 C54 C55 C56 54.9(9) . . . . ?
C54 C55 C56 C57 -55.1(9) . . . . ?
C55 C56 C57 C58 55.5(9) . . . . ?
C54 C53 C58 C57 54.6(8) . . . . ?
Sn2 C53 C58 C57 -177.5(5) . . . . ?
C56 C57 C58 C53 -55.3(8) . . . . ?
C66 C59 C60 C61 41.1(9) . . . . ?
Sn2 C59 C60 C61 -85.5(7) . . . . ?
C66 C59 C60 C65 -140.2(7) . . . . ?
Sn2 C59 C60 C65 93.2(7) . . . . ?
C65 C60 C61 C62 -2.4(11) . . . . ?
C59 C60 C61 C62 176.2(7) . . . . ?
C60 C61 C62 C63 1.9(13) . . . . ?
C61 C62 C63 C64 -0.5(14) . . . . ?
C62 C63 C64 C65 -0.2(15) . . . . ?
C63 C64 C65 C60 -0.4(14) . . . . ?
C61 C60 C65 C64 1.7(12) . . . . ?
C59 C60 C65 C64 -177.1(7) . . . . ?
C60 C59 C66 B2 52.2(8) . . . . ?
Sn2 C59 C66 B2 177.6(5) . . . . ?
O3 B2 C66 C59 59.7(11) . . . . ?
O4 B2 C66 C59 -118.8(9) . . . . ?
B2 O3 C67 C70 38.6(11) . . . . ?
B2 O3 C67 C69 158.8(10) . . . . ?
B2 O3 C67 C68 -73.4(14) . . . . ?
O3 C67 C70 O4 -46.0(8) . . . . ?
C69 C67 C70 O4 -155.0(8) . . . . ?
C68 C67 C70 O4 75.2(9) . . . . ?
O3 C67 C70 C72 -156.8(9) . . . . ?
C69 C67 C70 C72 94.2(10) . . . . ?
C68 C67 C70 C72 -35.6(11) . . . . ?
O3 C67 C70 C71 78.2(9) . . . . ?
C69 C67 C70 C71 -30.9(11) . . . . ?
C68 C67 C70 C71 -160.6(8) . . . . ?
B2 O4 C70 C67 40.7(10) . . . . ?
B2 O4 C70 C72 161.0(9) . . . . ?
B2 O4 C70 C71 -75.2(14) . . . . ?
