#------------------------------------------------------------------------------
#$Date: 2021-12-09 00:59:09 +0200 (Thu, 09 Dec 2021) $
#$Revision: 271274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129364.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_7129364
loop_
_publ_author_name
'Cheng, Biao'
'Chen, Yu'
'Zhou, Peng'
'Xie, Zuowei'
_publ_section_title
;
 Rhodium-catalyzed sequential B(3)−, B(4)−, and
 B(5)-trifunctionalization of o-carboranes with three different
 substituents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05936J
_journal_year                    2021
_chemical_formula_sum            'C37 H36 B10 F4 O4'
_chemical_formula_weight         728.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-04 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.702(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3780(8)
_cell_length_b                   21.2751(15)
_cell_length_c                   17.0225(12)
_cell_measurement_reflns_used    1358
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3750.6(5)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.187
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 1884 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(3)
_refine_ls_extinction_coef       0.0043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6811
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0431
_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)+(0.0518P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5116
_reflns_number_total             6811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05936j2.cif
_cod_data_source_block           CB5058(LOW)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7129364
_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   0.965
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
O1 O 0.3783(3) 0.33092(13) 0.74305(16) 0.0488(7) Uani 1 1 d . . . . .
O2 O 0.2900(3) 0.41318(14) 0.6786(2) 0.0673(10) Uani 1 1 d . . . . .
O3 O 0.6148(3) 0.20984(14) 0.72013(17) 0.0536(8) Uani 1 1 d . . . . .
O4 O 0.5838(2) 0.28234(12) 0.62918(15) 0.0388(7) Uani 1 1 d . . . . .
F1 F 0.8645(3) 0.48693(15) 0.4542(2) 0.0865(10) Uani 1 1 d . . . . .
F2 F 0.1505(3) 0.42454(11) 0.28305(15) 0.0609(7) Uani 1 1 d . . . . .
F3 F 0.9085(3) 0.05896(19) 0.5698(2) 0.1097(14) Uani 1 1 d . . . . .
F4 F 0.4782(2) 0.07471(12) 0.15001(14) 0.0573(7) Uani 1 1 d . . . . .
C1 C 0.3974(4) 0.22344(18) 0.6673(2) 0.0377(9) Uani 1 1 d . . . . .
C2 C 0.3243(4) 0.2109(2) 0.7496(2) 0.0479(11) Uani 1 1 d . . . . .
C11 C 0.4025(5) 0.2105(3) 0.8285(3) 0.0616(13) Uani 1 1 d . . . . .
H11A H 0.344906 0.202504 0.870798 0.092 Uiso 1 1 calc R U . . .
H11B H 0.468187 0.177434 0.828416 0.092 Uiso 1 1 calc R U . . .
H11C H 0.444680 0.251387 0.837028 0.092 Uiso 1 1 calc R U . . .
C12 C 0.3657(4) 0.3938(2) 0.7283(3) 0.0472(11) Uani 1 1 d . . . . .
C13 C 0.4568(4) 0.4330(2) 0.7813(3) 0.0575(12) Uani 1 1 d D . . . .
C14 C 0.5866(9) 0.4096(6) 0.7861(9) 0.073(4) Uani 0.511(11) 1 d D . P A 1
H14A H 0.641055 0.436601 0.821010 0.110 Uiso 0.511(11) 1 calc R U P A 1
H14B H 0.587611 0.366660 0.807077 0.110 Uiso 0.511(11) 1 calc R U P A 1
H14C H 0.619725 0.409400 0.733486 0.110 Uiso 0.511(11) 1 calc R U P A 1
C15 C 0.4568(11) 0.5021(4) 0.7431(7) 0.064(3) Uani 0.511(11) 1 d D . P A 1
H15A H 0.368650 0.518851 0.739373 0.096 Uiso 0.511(11) 1 calc R U P A 1
H15B H 0.512681 0.529884 0.776184 0.096 Uiso 0.511(11) 1 calc R U P A 1
H15C H 0.489146 0.499779 0.690301 0.096 Uiso 0.511(11) 1 calc R U P A 1
C16 C 0.3835(11) 0.4418(6) 0.8564(6) 0.066(3) Uani 0.511(11) 1 d D . P A 1
H16A H 0.296791 0.458115 0.842266 0.100 Uiso 0.511(11) 1 calc R U P A 1
H16B H 0.376692 0.401271 0.883201 0.100 Uiso 0.511(11) 1 calc R U P A 1
H16C H 0.430410 0.471619 0.891629 0.100 Uiso 0.511(11) 1 calc R U P A 1
C14' C 0.5333(13) 0.3908(6) 0.8491(8) 0.080(5) Uani 0.489(11) 1 d D . P A 2
H14D H 0.568312 0.353104 0.825174 0.121 Uiso 0.489(11) 1 calc R U P A 2
H14E H 0.604054 0.415457 0.874459 0.121 Uiso 0.489(11) 1 calc R U P A 2
H14F H 0.473408 0.378361 0.888581 0.121 Uiso 0.489(11) 1 calc R U P A 2
C15' C 0.5741(10) 0.4467(7) 0.7312(8) 0.088(5) Uani 0.489(11) 1 d D . P A 2
H15D H 0.606601 0.407044 0.710750 0.132 Uiso 0.489(11) 1 calc R U P A 2
H15E H 0.546928 0.474328 0.687218 0.132 Uiso 0.489(11) 1 calc R U P A 2
H15F H 0.642690 0.467167 0.764227 0.132 Uiso 0.489(11) 1 calc R U P A 2
C16' C 0.4064(16) 0.4859(8) 0.8118(12) 0.112(8) Uani 0.489(11) 1 d . . P A 2
H16D H 0.473233 0.507491 0.844947 0.169 Uiso 0.489(11) 1 calc R U P A 2
H16E H 0.375170 0.513738 0.768851 0.169 Uiso 0.489(11) 1 calc R U P A 2
H16F H 0.334490 0.474534 0.843571 0.169 Uiso 0.489(11) 1 calc R U P A 2
C17 C 0.5402(4) 0.23626(18) 0.6745(2) 0.0394(9) Uani 1 1 d . . . . .
C18 C 0.5137(4) 0.31686(17) 0.5688(2) 0.0336(9) Uani 1 1 d . . . . .
C19 C 0.6054(4) 0.36110(18) 0.5359(2) 0.0364(9) Uani 1 1 d . . . . .
C20 C 0.7308(4) 0.34214(19) 0.5227(2) 0.0416(10) Uani 1 1 d . . . . .
H20A H 0.756520 0.299926 0.532971 0.050 Uiso 1 1 calc R U . . .
C21 C 0.8177(4) 0.3845(2) 0.4948(3) 0.0518(11) Uani 1 1 d . . . . .
H21A H 0.903023 0.371776 0.485290 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7788(5) 0.4446(2) 0.4812(3) 0.0560(12) Uani 1 1 d . . . . .
C23 C 0.6570(5) 0.4656(2) 0.4941(3) 0.0562(12) Uani 1 1 d . . . . .
H23A H 0.633239 0.508133 0.484215 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5697(4) 0.42333(19) 0.5218(3) 0.0470(10) Uani 1 1 d . . . . .
H24A H 0.484783 0.436801 0.531256 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3879(4) 0.31005(17) 0.5514(2) 0.0330(8) Uani 1 1 d . . . . .
C26 C 0.3249(3) 0.34175(16) 0.4808(2) 0.0333(8) Uani 1 1 d . . . . .
C27 C 0.3683(4) 0.32935(17) 0.4063(2) 0.0351(9) Uani 1 1 d . . . . .
H27A H 0.438854 0.301499 0.401426 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3101(4) 0.35701(17) 0.3394(2) 0.0395(9) Uani 1 1 d . . . . .
H28A H 0.339519 0.348470 0.288791 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2087(4) 0.39706(18) 0.3484(2) 0.0431(10) Uani 1 1 d . . . . .
C30 C 0.1632(4) 0.4105(2) 0.4201(3) 0.0457(11) Uani 1 1 d . . . . .
H30A H 0.093018 0.438765 0.424193 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2210(4) 0.38237(17) 0.4867(2) 0.0392(9) Uani 1 1 d . . . . .
H31A H 0.189516 0.390873 0.536809 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4097(4) 0.15784(17) 0.5192(2) 0.0362(9) Uani 1 1 d . . . . .
C33 C 0.5418(4) 0.13078(18) 0.5357(2) 0.0380(9) Uani 1 1 d . . . . .
C34 C 0.6482(4) 0.1640(2) 0.5108(3) 0.0491(11) Uani 1 1 d . . . . .
H34A H 0.635303 0.203176 0.484785 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7717(5) 0.1404(3) 0.5235(3) 0.0666(15) Uani 1 1 d . . . . .
H35A H 0.844400 0.163145 0.507647 0.080 Uiso 1 1 calc R U . . .
C36 C 0.7861(5) 0.0832(3) 0.5598(4) 0.0706(16) Uani 1 1 d . . . . .
C37 C 0.6863(5) 0.0493(2) 0.5856(3) 0.0595(13) Uani 1 1 d . . . . .
H37A H 0.700611 0.009881 0.610937 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5628(4) 0.07389(19) 0.5737(3) 0.0480(11) Uani 1 1 d . . . . .
H38A H 0.491627 0.051342 0.592003 0.058 Uiso 1 1 calc R U . . .
C39 C 0.3582(4) 0.16477(17) 0.4448(2) 0.0390(9) Uani 1 1 d . . . . .
H39A H 0.279325 0.187569 0.440514 0.047 Uiso 1 1 calc R U . . .
C40 C 0.4030(4) 0.14316(17) 0.3695(2) 0.0362(9) Uani 1 1 d . . . . .
C41 C 0.4846(4) 0.09131(18) 0.3611(2) 0.0416(10) Uani 1 1 d . . . . .
H41A H 0.523350 0.071329 0.406641 0.050 Uiso 1 1 calc R U . . .
C42 C 0.5093(4) 0.06895(19) 0.2871(3) 0.0458(10) Uani 1 1 d . . . . .
H42A H 0.563555 0.033451 0.281656 0.055 Uiso 1 1 calc R U . . .
C43 C 0.4547(4) 0.09858(19) 0.2220(2) 0.0425(10) Uani 1 1 d . . . . .
C44 C 0.3780(4) 0.15074(19) 0.2268(2) 0.0437(10) Uani 1 1 d . . . . .
H44A H 0.343955 0.171598 0.180680 0.052 Uiso 1 1 calc R U . . .
C45 C 0.3518(4) 0.17200(18) 0.3006(2) 0.0388(9) Uani 1 1 d . . . . .
H45A H 0.297035 0.207472 0.304806 0.047 Uiso 1 1 calc R U . . .
B3 B 0.3045(5) 0.2844(2) 0.7038(3) 0.0436(11) Uani 1 1 d . . . . .
B4 B 0.3058(4) 0.2650(2) 0.6014(2) 0.0345(10) Uani 1 1 d . . . . .
B5 B 0.3278(4) 0.1813(2) 0.5883(3) 0.0375(10) Uani 1 1 d . . . . .
B6 B 0.3437(5) 0.1486(2) 0.6862(3) 0.0464(12) Uani 1 1 d . . . . .
H6 H 0.407180 0.106967 0.700180 0.056 Uiso 1 1 calc R U . . .
B7 B 0.1745(5) 0.2434(2) 0.7424(3) 0.0532(13) Uani 1 1 d . . . . .
H7 H 0.124410 0.262908 0.793392 0.064 Uiso 1 1 calc R U . . .
B8 B 0.1581(5) 0.2782(2) 0.6470(3) 0.0430(11) Uani 1 1 d . . . . .
H8 H 0.096680 0.320646 0.633667 0.052 Uiso 1 1 calc R U . . .
B9 B 0.1712(5) 0.2160(2) 0.5772(3) 0.0411(11) Uani 1 1 d . . . . .
H9 H 0.117560 0.218080 0.518021 0.049 Uiso 1 1 calc R U . . .
B10 B 0.1956(5) 0.1435(2) 0.6305(3) 0.0479(12) Uani 1 1 d . . . . .
H10 H 0.158068 0.097372 0.606832 0.057 Uiso 1 1 calc R U . . .
B11 B 0.1980(5) 0.1615(2) 0.7328(3) 0.0548(14) Uani 1 1 d . . . . .
H11 H 0.163827 0.127643 0.777328 0.066 Uiso 1 1 calc R U . . .
B12 B 0.0903(5) 0.2025(3) 0.6650(3) 0.0513(13) Uani 1 1 d . . . . .
H12 H -0.016701 0.195239 0.663538 0.062 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C12 O1 B3 124.3(3) . . ?
C17 O4 C18 128.0(3) . . ?
C17 C1 C2 117.5(3) . . ?
C17 C1 B4 118.2(3) . . ?
C2 C1 B4 112.3(3) . . ?
C17 C1 B6 118.7(3) . . ?
C2 C1 B6 61.4(3) . . ?
B4 C1 B6 115.9(3) . . ?
C17 C1 B5 121.1(3) . . ?
C2 C1 B5 112.4(3) . . ?
B4 C1 B5 64.2(2) . . ?
B6 C1 B5 62.9(3) . . ?
C17 C1 B3 113.4(3) . . ?
C2 C1 B3 61.8(3) . . ?
B4 C1 B3 63.0(3) . . ?
B6 C1 B3 115.1(3) . . ?
B5 C1 B3 116.5(3) . . ?
C11 C2 C1 120.0(4) . . ?
C11 C2 B11 120.6(4) . . ?
C1 C2 B11 110.4(3) . . ?
C11 C2 B7 119.9(4) . . ?
C1 C2 B7 109.9(3) . . ?
B11 C2 B7 62.9(3) . . ?
C11 C2 B6 118.0(4) . . ?
C1 C2 B6 61.2(3) . . ?
B11 C2 B6 62.5(3) . . ?
B7 C2 B6 114.2(4) . . ?
C11 C2 B3 115.9(4) . . ?
C1 C2 B3 61.8(3) . . ?
B11 C2 B3 114.3(3) . . ?
B7 C2 B3 61.6(3) . . ?
B6 C2 B3 114.9(3) . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 O1 121.4(4) . . ?
O2 C12 C13 126.2(4) . . ?
O1 C12 C13 112.4(4) . . ?
C16' C13 C12 116.3(7) . . ?
C14 C13 C12 113.0(6) . . ?
C14 C13 C16 120.5(8) . . ?
C12 C13 C16 103.8(5) . . ?
C16' C13 C15' 112.9(12) . . ?
C12 C13 C15' 104.9(5) . . ?
C14 C13 C15 108.5(8) . . ?
C12 C13 C15 106.2(5) . . ?
C16 C13 C15 103.8(8) . . ?
C16' C13 C14' 111.6(10) . . ?
C12 C13 C14' 112.1(5) . . ?
C15' C13 C14' 97.4(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14' H14D 109.5 . . ?
C13 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13 C15' H15D 109.5 . . ?
C13 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C13 C16' H16D 109.5 . . ?
C13 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C13 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O3 C17 O4 119.1(4) . . ?
O3 C17 C1 124.0(4) . . ?
O4 C17 C1 116.9(3) . . ?
C25 C18 O4 123.6(3) . . ?
C25 C18 C19 129.4(3) . . ?
O4 C18 C19 106.9(3) . . ?
C24 C19 C20 119.2(4) . . ?
C24 C19 C18 120.1(4) . . ?
C20 C19 C18 120.6(3) . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 H21A 120.7 . . ?
C20 C21 H21A 120.7 . . ?
C21 C22 F1 119.0(5) . . ?
C21 C22 C23 123.1(4) . . ?
F1 C22 C23 117.8(4) . . ?
C22 C23 C24 118.3(4) . . ?
C22 C23 H23A 120.8 . . ?
C24 C23 H23A 120.8 . . ?
C23 C24 C19 120.4(4) . . ?
C23 C24 H24A 119.8 . . ?
C19 C24 H24A 119.8 . . ?
C18 C25 C26 120.3(3) . . ?
C18 C25 B4 120.4(3) . . ?
C26 C25 B4 119.2(3) . . ?
C31 C26 C27 118.6(3) . . ?
C31 C26 C25 121.7(3) . . ?
C27 C26 C25 119.7(3) . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C29 C28 C27 118.0(4) . . ?
C29 C28 H28A 121.0 . . ?
C27 C28 H28A 121.0 . . ?
F2 C29 C30 118.6(4) . . ?
F2 C29 C28 118.5(4) . . ?
C30 C29 C28 122.9(4) . . ?
C29 C30 C31 118.9(4) . . ?
C29 C30 H30A 120.5 . . ?
C31 C30 H30A 120.5 . . ?
C30 C31 C26 120.5(4) . . ?
C30 C31 H31A 119.8 . . ?
C26 C31 H31A 119.8 . . ?
C39 C32 C33 121.4(4) . . ?
C39 C32 B5 117.7(4) . . ?
C33 C32 B5 120.9(3) . . ?
C38 C33 C34 118.7(4) . . ?
C38 C33 C32 122.7(4) . . ?
C34 C33 C32 118.7(4) . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C36 C35 C34 117.8(5) . . ?
C36 C35 H35A 121.1 . . ?
C34 C35 H35A 121.1 . . ?
C37 C36 C35 123.7(4) . . ?
C37 C36 F3 118.7(5) . . ?
C35 C36 F3 117.6(6) . . ?
C36 C37 C38 118.0(5) . . ?
C36 C37 H37A 121.0 . . ?
C38 C37 H37A 121.0 . . ?
C33 C38 C37 121.0(5) . . ?
C33 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C32 C39 C40 131.0(4) . . ?
C32 C39 H39A 114.5 . . ?
C40 C39 H39A 114.5 . . ?
C45 C40 C41 117.3(4) . . ?
C45 C40 C39 118.1(4) . . ?
C41 C40 C39 124.3(3) . . ?
C42 C41 C40 120.7(4) . . ?
C42 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C43 C42 C41 119.2(4) . . ?
C43 C42 H42A 120.4 . . ?
C41 C42 H42A 120.4 . . ?
F4 C43 C42 117.9(4) . . ?
F4 C43 C44 119.6(4) . . ?
C42 C43 C44 122.5(4) . . ?
C43 C44 C45 118.0(4) . . ?
C43 C44 H44A 121.0 . . ?
C45 C44 H44A 121.0 . . ?
C44 C45 C40 122.3(4) . . ?
C44 C45 H45A 118.9 . . ?
C40 C45 H45A 118.9 . . ?
O1 B3 C2 112.0(3) . . ?
O1 B3 B8 138.3(4) . . ?
C2 B3 B8 104.5(3) . . ?
O1 B3 C1 113.4(4) . . ?
C2 B3 C1 56.4(2) . . ?
B8 B3 C1 103.0(3) . . ?
O1 B3 B7 125.5(4) . . ?
C2 B3 B7 57.7(3) . . ?
B8 B3 B7 60.8(3) . . ?
C1 B3 B7 102.5(3) . . ?
O1 B3 B4 126.2(4) . . ?
C2 B3 B4 102.7(3) . . ?
B8 B3 B4 60.4(3) . . ?
C1 B3 B4 56.4(2) . . ?
B7 B3 B4 107.5(3) . . ?
C25 B4 C1 112.4(3) . . ?
C25 B4 B9 133.0(3) . . ?
C1 B4 B9 104.4(3) . . ?
C25 B4 B8 130.7(3) . . ?
C1 B4 B8 105.0(3) . . ?
B9 B4 B8 60.4(3) . . ?
C25 B4 B3 115.2(3) . . ?
C1 B4 B3 60.6(2) . . ?
B9 B4 B3 107.8(3) . . ?
B8 B4 B3 58.7(3) . . ?
C25 B4 B5 117.2(3) . . ?
C1 B4 B5 59.5(2) . . ?
B9 B4 B5 59.7(2) . . ?
B8 B4 B5 109.0(3) . . ?
B3 B4 B5 110.7(3) . . ?
C32 B5 C1 121.6(3) . . ?
C32 B5 B10 128.7(3) . . ?
C1 B5 B10 102.4(3) . . ?
C32 B5 B9 125.7(3) . . ?
C1 B5 B9 101.5(3) . . ?
B10 B5 B9 60.6(3) . . ?
C32 B5 B6 123.1(3) . . ?
C1 B5 B6 58.3(2) . . ?
B10 B5 B6 58.7(3) . . ?
B9 B5 B6 106.6(3) . . ?
C32 B5 B4 118.7(3) . . ?
C1 B5 B4 56.3(2) . . ?
B10 B5 B4 106.7(3) . . ?
B9 B5 B4 59.0(2) . . ?
B6 B5 B4 105.7(3) . . ?
C1 B6 C2 57.4(2) . . ?
C1 B6 B10 103.8(3) . . ?
C2 B6 B10 104.6(4) . . ?
C1 B6 B11 103.6(3) . . ?
C2 B6 B11 57.7(3) . . ?
B10 B6 B11 60.7(3) . . ?
C1 B6 B5 58.8(2) . . ?
C2 B6 B5 105.9(3) . . ?
B10 B6 B5 60.0(3) . . ?
B11 B6 B5 108.9(4) . . ?
C1 B6 H6 125.3 . . ?
C2 B6 H6 124.4 . . ?
B10 B6 H6 123.2 . . ?
B11 B6 H6 122.3 . . ?
B5 B6 H6 121.2 . . ?
C2 B7 B12 105.1(4) . . ?
C2 B7 B3 60.7(3) . . ?
B12 B7 B3 108.6(4) . . ?
C2 B7 B11 58.3(3) . . ?
B12 B7 B11 60.6(3) . . ?
B3 B7 B11 109.8(4) . . ?
C2 B7 B8 105.6(4) . . ?
B12 B7 B8 60.7(3) . . ?
B3 B7 B8 59.2(3) . . ?
B11 B7 B8 109.3(4) . . ?
C2 B7 H7 124.2 . . ?
B12 B7 H7 122.0 . . ?
B3 B7 H7 120.6 . . ?
B11 B7 H7 120.6 . . ?
B8 B7 H7 122.1 . . ?
B3 B8 B7 60.0(3) . . ?
B3 B8 B4 60.9(3) . . ?
B7 B8 B4 107.3(3) . . ?
B3 B8 B9 108.8(3) . . ?
B7 B8 B9 106.9(4) . . ?
B4 B8 B9 59.4(2) . . ?
B3 B8 B12 108.0(3) . . ?
B7 B8 B12 59.1(3) . . ?
B4 B8 B12 106.9(3) . . ?
B9 B8 B12 59.8(3) . . ?
B3 B8 H8 120.8 . . ?
B7 B8 H8 122.6 . . ?
B4 B8 H8 122.1 . . ?
B9 B8 H8 121.9 . . ?
B12 B8 H8 122.4 . . ?
B4 B9 B5 61.3(3) . . ?
B4 B9 B12 107.9(3) . . ?
B5 B9 B12 108.6(3) . . ?
B4 B9 B8 60.2(3) . . ?
B5 B9 B8 110.1(3) . . ?
B12 B9 B8 60.2(3) . . ?
B4 B9 B10 107.8(3) . . ?
B5 B9 B10 59.6(3) . . ?
B12 B9 B10 59.9(3) . . ?
B8 B9 B10 108.3(3) . . ?
B4 B9 H9 121.6 . . ?
B5 B9 H9 120.5 . . ?
B12 B9 H9 121.8 . . ?
B8 B9 H9 120.9 . . ?
B10 B9 H9 122.2 . . ?
B6 B10 B5 61.3(3) . . ?
B6 B10 B11 60.1(3) . . ?
B5 B10 B11 109.5(4) . . ?
B6 B10 B12 108.1(4) . . ?
B5 B10 B12 108.5(3) . . ?
B11 B10 B12 59.9(3) . . ?
B6 B10 B9 108.0(3) . . ?
B5 B10 B9 59.8(3) . . ?
B11 B10 B9 107.5(4) . . ?
B12 B10 B9 59.6(3) . . ?
B6 B10 H10 121.3 . . ?
B5 B10 H10 120.6 . . ?
B11 B10 H10 121.5 . . ?
B12 B10 H10 121.8 . . ?
B9 B10 H10 122.4 . . ?
C2 B11 B7 58.8(3) . . ?
C2 B11 B6 59.8(3) . . ?
B7 B11 B6 108.7(4) . . ?
C2 B11 B12 104.7(4) . . ?
B7 B11 B12 59.5(3) . . ?
B6 B11 B12 107.7(4) . . ?
C2 B11 B10 105.1(4) . . ?
B7 B11 B10 108.0(4) . . ?
B6 B11 B10 59.2(3) . . ?
B12 B11 B10 60.2(3) . . ?
C2 B11 H11 124.2 . . ?
B7 B11 H11 121.4 . . ?
B6 B11 H11 121.3 . . ?
B12 B11 H11 122.7 . . ?
B10 B11 H11 122.5 . . ?
B7 B12 B11 59.8(3) . . ?
B7 B12 B9 108.0(4) . . ?
B11 B12 B9 108.2(4) . . ?
B7 B12 B8 60.2(3) . . ?
B11 B12 B8 108.3(4) . . ?
B9 B12 B8 60.1(3) . . ?
B7 B12 B10 108.0(4) . . ?
B11 B12 B10 59.9(3) . . ?
B9 B12 B10 60.5(3) . . ?
B8 B12 B10 108.7(4) . . ?
B7 B12 H12 121.8 . . ?
B11 B12 H12 121.8 . . ?
B9 B12 H12 121.5 . . ?
B8 B12 H12 121.3 . . ?
B10 B12 H12 121.4 . . ?
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
O1 C12 1.366(5) . ?
O1 B3 1.395(6) . ?
O2 C12 1.190(5) . ?
O3 C17 1.201(5) . ?
O4 C17 1.344(5) . ?
O4 C18 1.424(4) . ?
F1 C22 1.366(5) . ?
F2 C29 1.363(4) . ?
F3 C36 1.371(5) . ?
F4 C43 1.363(5) . ?
C1 C17 1.504(6) . ?
C1 C2 1.658(6) . ?
C1 B4 1.676(5) . ?
C1 B6 1.724(6) . ?
C1 B5 1.734(6) . ?
C1 B3 1.754(6) . ?
C2 C11 1.523(6) . ?
C2 B11 1.690(7) . ?
C2 B7 1.700(7) . ?
C2 B6 1.729(7) . ?
C2 B3 1.753(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.515(6) . ?
C13 C16' 1.357(13) . ?
C13 C14 1.433(9) . ?
C13 C16 1.541(9) . ?
C13 C15' 1.558(11) . ?
C13 C15 1.608(9) . ?
C13 C14' 1.628(10) . ?
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 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C18 C25 1.327(5) . ?
C18 C19 1.475(5) . ?
C19 C24 1.391(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.380(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.357(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.371(7) . ?
C23 C24 1.381(6) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.491(5) . ?
C25 B4 1.569(6) . ?
C26 C31 1.390(5) . ?
C26 C27 1.399(5) . ?
C27 C28 1.385(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.370(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.367(6) . ?
C30 C31 1.384(5) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C39 1.351(5) . ?
C32 C33 1.496(5) . ?
C32 B5 1.576(6) . ?
C33 C38 1.383(5) . ?
C33 C34 1.400(6) . ?
C34 C35 1.380(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.368(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.358(8) . ?
C37 C38 1.387(6) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.464(5) . ?
C39 H39A 0.9500 . ?
C40 C45 1.398(5) . ?
C40 C41 1.404(5) . ?
C41 C42 1.387(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.365(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.371(6) . ?
C44 C45 1.379(6) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
B3 B8 1.754(7) . ?
B3 B7 1.768(7) . ?
B3 B4 1.793(6) . ?
B4 B9 1.771(6) . ?
B4 B8 1.784(7) . ?
B4 B5 1.813(6) . ?
B5 B10 1.781(7) . ?
B5 B9 1.784(6) . ?
B5 B6 1.804(7) . ?
B6 B10 1.758(8) . ?
B6 B11 1.774(8) . ?
B6 H6 1.1200 . ?
B7 B12 1.763(8) . ?
B7 B11 1.768(7) . ?
B7 B8 1.783(7) . ?
B7 H7 1.1200 . ?
B8 B9 1.789(7) . ?
B8 B12 1.791(7) . ?
B8 H8 1.1200 . ?
B9 B12 1.783(7) . ?
B9 B10 1.799(7) . ?
B9 H9 1.1200 . ?
B10 B11 1.783(8) . ?
B10 B12 1.789(8) . ?
B10 H10 1.1200 . ?
B11 B12 1.782(8) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
