#------------------------------------------------------------------------------
#$Date: 2021-12-09 00:59:09 +0200 (Thu, 09 Dec 2021) $
#$Revision: 271274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129365.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_7129365
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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-22 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                96.643(4)
_cell_angle_beta                 111.103(4)
_cell_angle_gamma                93.586(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4650(12)
_cell_length_b                   13.5333(16)
_cell_length_c                   14.4641(17)
_cell_measurement_reflns_used    1124
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     1886.2(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1097
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.452
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.069(7)
_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   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1090P)²+0.8249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5435
_reflns_number_total             6808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05936j2.cif
_cod_data_source_block           cb5099
_cod_database_code               7129365
_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'
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 0.50470(17) 0.26252(13) 0.57700(11) 0.0541(4) Uani 1 1 d . . . . .
O3 O 0.41163(18) 0.02405(12) 0.63691(14) 0.0619(5) Uani 1 1 d . . . . .
O4 O 0.27940(14) 0.14464(10) 0.62157(11) 0.0443(4) Uani 1 1 d . . . . .
F1 F 0.3347(3) 0.66686(15) 0.7896(3) 0.1479(11) Uani 1 1 d . . . . .
F2 F -0.1358(3) 0.4090(2) 0.4590(2) 0.1487(11) Uani 1 1 d . . . . .
F3 F 0.0886(4) 0.3741(3) 1.1141(3) 0.1034(17) Uani 0.534(5) 1 d . . P A 1
F3' F 0.1071(5) 0.0488(4) 1.0992(4) 0.114(2) Uani 0.466(5) 1 d . . P A 2
F4 F -0.0177(2) -0.02789(18) 0.71092(19) 0.1220(8) Uani 1 1 d . . . . .
C1 C 0.5167(2) 0.18037(15) 0.73682(16) 0.0398(5) Uani 1 1 d . . . . .
C2 C 0.6698(2) 0.17815(19) 0.72593(18) 0.0529(6) Uani 1 1 d . . . . .
O2 O 0.4263(3) 0.4150(2) 0.57021(19) 0.0827(12) Uani 0.790(7) 1 d . . P B 1
C11 C 0.4306(5) 0.3364(3) 0.5271(2) 0.0551(9) Uani 0.790(7) 1 d . . P B 1
O2' O 0.594(2) 0.3890(10) 0.5497(9) 0.153(10) Uani 0.210(7) 1 d . . P B 2
C11' C 0.511(2) 0.3180(10) 0.5201(10) 0.058(4) Uani 0.210(7) 1 d . . P B 2
C12 C 0.3639(4) 0.3007(2) 0.41477(19) 0.0800(10) Uani 1 1 d D . . . .
C13 C 0.2656(9) 0.3848(7) 0.3749(5) 0.097(3) Uani 0.555(12) 1 d D . P B 1
H13A H 0.199856 0.387949 0.407101 0.146 Uiso 0.555(12) 1 calc R U P B 1
H13B H 0.320069 0.448472 0.389963 0.146 Uiso 0.555(12) 1 calc R U P B 1
H13C H 0.217813 0.368332 0.303741 0.146 Uiso 0.555(12) 1 calc R U P B 1
C14 C 0.4567(14) 0.3062(15) 0.3582(11) 0.126(6) Uani 0.555(12) 1 d D . P B 1
H14A H 0.512058 0.369889 0.378814 0.188 Uiso 0.555(12) 1 calc R U P B 1
H14B H 0.515468 0.253664 0.371417 0.188 Uiso 0.555(12) 1 calc R U P B 1
H14C H 0.402649 0.298578 0.287807 0.188 Uiso 0.555(12) 1 calc R U P B 1
C15 C 0.2675(9) 0.2074(6) 0.3948(4) 0.087(3) Uani 0.555(12) 1 d D . P B 1
H15A H 0.214284 0.214659 0.436643 0.130 Uiso 0.555(12) 1 calc R U P B 1
H15B H 0.206786 0.196312 0.325699 0.130 Uiso 0.555(12) 1 calc R U P B 1
H15C H 0.319605 0.151398 0.409309 0.130 Uiso 0.555(12) 1 calc R U P B 1
C13' C 0.2193(11) 0.3241(18) 0.3829(11) 0.170(7) Uani 0.445(12) 1 d D U P B 2
H13D H 0.172948 0.290112 0.418583 0.256 Uiso 0.445(12) 1 calc R U P B 2
H13E H 0.218066 0.394996 0.397128 0.256 Uiso 0.445(12) 1 calc R U P B 2
H13F H 0.173287 0.302304 0.312199 0.256 Uiso 0.445(12) 1 calc R U P B 2
C14' C 0.458(2) 0.3460(16) 0.3684(16) 0.118(6) Uani 0.445(12) 1 d D U P B 2
H14D H 0.547378 0.324213 0.396246 0.178 Uiso 0.445(12) 1 calc R U P B 2
H14E H 0.420134 0.325034 0.297197 0.178 Uiso 0.445(12) 1 calc R U P B 2
H14F H 0.464912 0.417726 0.382126 0.178 Uiso 0.445(12) 1 calc R U P B 2
C15' C 0.3723(19) 0.1850(5) 0.3856(7) 0.123(6) Uani 0.445(12) 1 d D U P B 2
H15D H 0.467154 0.172432 0.407284 0.184 Uiso 0.445(12) 1 calc R U P B 2
H15E H 0.325374 0.146133 0.417674 0.184 Uiso 0.445(12) 1 calc R U P B 2
H15F H 0.329500 0.166619 0.314249 0.184 Uiso 0.445(12) 1 calc R U P B 2
C16 C 0.4005(2) 0.10838(16) 0.66272(16) 0.0434(5) Uani 1 1 d . . . . .
C17 C 0.2399(2) 0.23817(15) 0.64997(15) 0.0394(5) Uani 1 1 d . . . . .
C18 C 0.3264(2) 0.30942(15) 0.71982(15) 0.0389(5) Uani 1 1 d . . . . .
C19 C 0.2751(2) 0.39958(16) 0.75766(15) 0.0447(5) Uani 1 1 d . . . . .
C20 C 0.3318(3) 0.49422(18) 0.7562(2) 0.0614(7) Uani 1 1 d . . . . .
H20A H 0.401783 0.502648 0.731437 0.074 Uiso 1 1 calc R U . . .
C21 C 0.2819(4) 0.5755(2) 0.7923(3) 0.0819(9) Uani 1 1 d . . . . .
C22 C 0.1799(4) 0.5681(3) 0.8297(3) 0.0894(11) Uani 1 1 d . . . . .
H22A H 0.148275 0.624869 0.852855 0.107 Uiso 1 1 calc R U . . .
C23 C 0.1258(4) 0.4744(3) 0.8321(3) 0.0828(9) Uani 1 1 d . . . . .
H23A H 0.056197 0.466817 0.857370 0.099 Uiso 1 1 calc R U . . .
C24 C 0.1738(3) 0.3908(2) 0.7972(2) 0.0600(6) Uani 1 1 d . . . . .
H24A H 0.137168 0.327493 0.800403 0.072 Uiso 1 1 calc R U . . .
C25 C 0.0932(2) 0.23864(18) 0.58552(16) 0.0463(5) Uani 1 1 d . . . . .
C26 C 0.0451(3) 0.3269(2) 0.55395(19) 0.0639(7) Uani 1 1 d . . . . .
H26A H 0.102566 0.387006 0.575704 0.077 Uiso 1 1 calc R U . . .
C27 C -0.0899(3) 0.3234(3) 0.4895(2) 0.0880(10) Uani 1 1 d . . . . .
C28 C -0.1763(3) 0.2365(4) 0.4544(3) 0.0987(13) Uani 1 1 d . . . . .
H28A H -0.266464 0.236226 0.410122 0.118 Uiso 1 1 calc R U . . .
C29 C -0.1287(3) 0.1504(3) 0.4851(2) 0.0809(10) Uani 1 1 d . . . . .
H29A H -0.187043 0.090780 0.461721 0.097 Uiso 1 1 calc R U . . .
C30 C 0.0052(3) 0.1499(2) 0.55054(18) 0.0597(7) Uani 1 1 d . . . . .
H30A H 0.036479 0.090271 0.571154 0.072 Uiso 1 1 calc R U . . .
C31 C 0.4160(2) 0.17491(16) 0.89864(16) 0.0442(5) Uani 1 1 d . . . . .
C32 C 0.3918(3) 0.23674(19) 0.96859(18) 0.0537(6) Uani 1 1 d . . . . .
H32A H 0.447375 0.297662 0.990122 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2905(3) 0.2226(2) 1.01636(18) 0.0577(6) Uani 1 1 d . . . . .
C34 C 0.2379(3) 0.3080(2) 1.0456(2) 0.0702(8) Uani 1 1 d . . . . .
H34A H 0.269457 0.370631 1.036752 0.084 Uiso 1 1 calc R U . . .
C35 C 0.1392(3) 0.2994(3) 1.0874(2) 0.0885(11) Uani 1 1 d . . . . .
C36 C 0.0927(3) 0.2087(4) 1.1040(2) 0.0890(11) Uani 1 1 d . . . . .
H36A H 0.026094 0.203842 1.132380 0.107 Uiso 1 1 calc R U . . .
C37 C 0.1469(3) 0.1256(3) 1.0777(2) 0.0833(10) Uani 1 1 d . . . . .
C38 C 0.2438(3) 0.1311(2) 1.0339(2) 0.0670(7) Uani 1 1 d . . . . .
H38A H 0.277999 0.073120 1.016041 0.080 Uiso 1 1 calc R U . . .
C39 C 0.3332(2) 0.07598(16) 0.85451(16) 0.0462(5) Uani 1 1 d . . . . .
C40 C 0.1922(3) 0.06940(19) 0.80054(19) 0.0558(6) Uani 1 1 d . . . . .
H40A H 0.148526 0.127176 0.790195 0.067 Uiso 1 1 calc R U . . .
C41 C 0.1183(3) -0.0226(2) 0.7628(2) 0.0720(8) Uani 1 1 d . . . . .
C42 C 0.1764(4) -0.1099(2) 0.7747(3) 0.0834(10) Uani 1 1 d . . . . .
H42A H 0.123359 -0.171453 0.747865 0.100 Uiso 1 1 calc R U . . .
C43 C 0.3154(4) -0.1041(2) 0.8273(3) 0.0835(10) Uani 1 1 d . . . . .
H43A H 0.357561 -0.162599 0.836743 0.100 Uiso 1 1 calc R U . . .
C44 C 0.3942(3) -0.01176(19) 0.8666(2) 0.0622(7) Uani 1 1 d . . . . .
H44A H 0.488705 -0.009016 0.901372 0.075 Uiso 1 1 calc R U . . .
C45 C 0.6882(3) 0.1011(2) 0.6481(2) 0.0721(8) Uani 1 1 d . . . . .
H45A H 0.781606 0.109810 0.651502 0.108 Uiso 1 1 calc R U . . .
H45B H 0.667887 0.035040 0.660964 0.108 Uiso 1 1 calc R U . . .
H45C H 0.626688 0.109586 0.582534 0.108 Uiso 1 1 calc R U . . .
B3 B 0.5701(3) 0.2757(2) 0.68042(19) 0.0465(6) Uani 1 1 d . . . . .
B4 B 0.4832(2) 0.29713(17) 0.76669(17) 0.0388(5) Uani 1 1 d . . . . .
B5 B 0.5305(3) 0.21384(18) 0.85989(18) 0.0428(6) Uani 1 1 d . . . . .
B6 B 0.6470(3) 0.1357(2) 0.8283(2) 0.0513(6) Uani 1 1 d . . . . .
H6 H 0.649211 0.057211 0.841424 0.062 Uiso 1 1 calc R U . . .
B7 B 0.7505(3) 0.2972(3) 0.7513(2) 0.0599(8) Uani 1 1 d . . . . .
H7 H 0.822466 0.322682 0.716928 0.072 Uiso 1 1 calc R U . . .
B8 B 0.6350(3) 0.3763(2) 0.77995(19) 0.0507(6) Uani 1 1 d . . . . .
H8 H 0.631556 0.454236 0.765134 0.061 Uiso 1 1 calc R U . . .
B9 B 0.6109(3) 0.3395(2) 0.88764(19) 0.0477(6) Uani 1 1 d . . . . .
H9 H 0.591649 0.394553 0.941940 0.057 Uiso 1 1 calc R U . . .
B10 B 0.7120(3) 0.2381(2) 0.9252(2) 0.0547(7) Uani 1 1 d . . . . .
H10 H 0.759164 0.226710 1.003977 0.066 Uiso 1 1 calc R U . . .
B11 B 0.7966(3) 0.2133(3) 0.8404(2) 0.0624(8) Uani 1 1 d . . . . .
H11 H 0.898275 0.185320 0.863394 0.075 Uiso 1 1 calc R U . . .
B12 B 0.7750(3) 0.3388(2) 0.8780(2) 0.0600(8) Uani 1 1 d . . . . .
H12 H 0.862620 0.393269 0.926702 0.072 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
C11' O1 B3 128.6(7) . . ?
B3 O1 C11 121.8(2) . . ?
C16 O4 C17 128.17(16) . . ?
C16 C1 C2 116.78(17) . . ?
C16 C1 B4 117.89(17) . . ?
C2 C1 B4 112.56(17) . . ?
C16 C1 B6 119.45(18) . . ?
C2 C1 B6 61.61(14) . . ?
B4 C1 B6 115.95(17) . . ?
C16 C1 B5 122.29(17) . . ?
C2 C1 B5 112.57(17) . . ?
B4 C1 B5 63.91(13) . . ?
B6 C1 B5 62.97(14) . . ?
C16 C1 B3 112.25(17) . . ?
C2 C1 B3 62.06(14) . . ?
B4 C1 B3 62.83(14) . . ?
B6 C1 B3 115.42(17) . . ?
B5 C1 B3 116.17(16) . . ?
C45 C2 C1 119.9(2) . . ?
C45 C2 B11 121.3(2) . . ?
C1 C2 B11 109.39(18) . . ?
C45 C2 B7 120.8(2) . . ?
C1 C2 B7 109.58(18) . . ?
B11 C2 B7 62.72(18) . . ?
C45 C2 B6 117.5(2) . . ?
C1 C2 B6 60.74(13) . . ?
B11 C2 B6 62.11(16) . . ?
B7 C2 B6 113.9(2) . . ?
C45 C2 B3 116.6(2) . . ?
C1 C2 B3 61.74(13) . . ?
B11 C2 B3 113.6(2) . . ?
B7 C2 B3 61.50(16) . . ?
B6 C2 B3 114.41(17) . . ?
O2 C11 O1 122.0(3) . . ?
O2 C11 C12 127.2(4) . . ?
O1 C11 C12 110.8(3) . . ?
O2' C11' O1 119.0(13) . . ?
O2' C11' C12 126.9(12) . . ?
O1 C11' C12 111.4(11) . . ?
C14 C12 C15 118.8(7) . . ?
C13' C12 C14' 119.0(14) . . ?
C14 C12 C11 115.7(7) . . ?
C15 C12 C11 110.1(3) . . ?
C13' C12 C15' 111.6(9) . . ?
C14' C12 C15' 100.1(10) . . ?
C14 C12 C13 102.1(9) . . ?
C15 C12 C13 104.6(5) . . ?
C11 C12 C13 103.2(4) . . ?
C13' C12 C11' 139.3(9) . . ?
C14' C12 C11' 83.4(11) . . ?
C15' C12 C11' 95.3(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O3 C16 O4 119.4(2) . . ?
O3 C16 C1 123.8(2) . . ?
O4 C16 C1 116.70(17) . . ?
C18 C17 O4 123.27(18) . . ?
C18 C17 C25 129.93(19) . . ?
O4 C17 C25 106.76(16) . . ?
C17 C18 C19 120.91(19) . . ?
C17 C18 B4 120.20(18) . . ?
C19 C18 B4 118.83(17) . . ?
C24 C19 C20 118.8(2) . . ?
C24 C19 C18 121.1(2) . . ?
C20 C19 C18 120.1(2) . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 H20A 120.9 . . ?
C19 C20 H20A 120.9 . . ?
F1 C21 C22 117.9(3) . . ?
F1 C21 C20 118.4(3) . . ?
C22 C21 C20 123.6(3) . . ?
C21 C22 C23 117.8(3) . . ?
C21 C22 H22A 121.1 . . ?
C23 C22 H22A 121.1 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C19 C24 C23 121.2(3) . . ?
C19 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C26 C25 C30 119.4(2) . . ?
C26 C25 C17 120.0(2) . . ?
C30 C25 C17 120.5(2) . . ?
C27 C26 C25 118.4(3) . . ?
C27 C26 H26A 120.8 . . ?
C25 C26 H26A 120.8 . . ?
F2 C27 C28 119.4(3) . . ?
F2 C27 C26 118.1(4) . . ?
C28 C27 C26 122.5(3) . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C25 119.9(3) . . ?
C29 C30 H30A 120.1 . . ?
C25 C30 H30A 120.1 . . ?
C32 C31 C39 121.6(2) . . ?
C32 C31 B5 117.5(2) . . ?
C39 C31 B5 120.84(19) . . ?
C31 C32 C33 129.7(2) . . ?
C31 C32 H32A 115.1 . . ?
C33 C32 H32A 115.1 . . ?
C38 C33 C34 118.0(2) . . ?
C38 C33 C32 124.8(2) . . ?
C34 C33 C32 117.2(3) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
F3 C35 C36 116.2(4) . . ?
F3 C35 C34 122.1(5) . . ?
C36 C35 C34 121.7(3) . . ?
C37 C36 C35 118.2(3) . . ?
C37 C36 H36A 120.9 . . ?
C35 C36 H36A 120.9 . . ?
F3' C37 C36 115.0(4) . . ?
F3' C37 C38 123.3(4) . . ?
C36 C37 C38 121.7(4) . . ?
C37 C38 C33 120.3(3) . . ?
C37 C38 H38A 119.8 . . ?
C33 C38 H38A 119.8 . . ?
C44 C39 C40 118.3(2) . . ?
C44 C39 C31 120.8(2) . . ?
C40 C39 C31 120.8(2) . . ?
C41 C40 C39 119.4(3) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
F4 C41 C42 118.1(3) . . ?
F4 C41 C40 118.8(3) . . ?
C42 C41 C40 123.1(3) . . ?
C41 C42 C43 117.9(3) . . ?
C41 C42 H42A 121.1 . . ?
C43 C42 H42A 121.1 . . ?
C42 C43 C44 120.7(3) . . ?
C42 C43 H43A 119.6 . . ?
C44 C43 H43A 119.6 . . ?
C39 C44 C43 120.5(3) . . ?
C39 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C2 C45 H45A 109.5 . . ?
C2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 B3 B8 137.6(2) . . ?
O1 B3 C1 113.45(19) . . ?
B8 B3 C1 102.65(17) . . ?
O1 B3 C2 114.0(2) . . ?
B8 B3 C2 104.07(18) . . ?
C1 B3 C2 56.20(12) . . ?
O1 B3 B7 127.5(2) . . ?
B8 B3 B7 60.60(17) . . ?
C1 B3 B7 102.01(18) . . ?
C2 B3 B7 57.43(15) . . ?
O1 B3 B4 124.1(2) . . ?
B8 B3 B4 60.57(14) . . ?
C1 B3 B4 56.24(12) . . ?
C2 B3 B4 102.49(16) . . ?
B7 B3 B4 107.45(18) . . ?
C18 B4 C1 112.30(16) . . ?
C18 B4 B9 132.26(19) . . ?
C1 B4 B9 104.28(16) . . ?
C18 B4 B8 132.15(18) . . ?
C1 B4 B8 104.84(17) . . ?
B9 B4 B8 59.89(14) . . ?
C18 B4 B3 116.38(17) . . ?
C1 B4 B3 60.93(13) . . ?
B9 B4 B3 107.70(17) . . ?
B8 B4 B3 58.78(14) . . ?
C18 B4 B5 115.88(17) . . ?
C1 B4 B5 59.52(13) . . ?
B9 B4 B5 59.58(13) . . ?
B8 B4 B5 108.48(17) . . ?
B3 B4 B5 111.01(17) . . ?
C31 B5 C1 121.67(18) . . ?
C31 B5 B10 129.01(19) . . ?
C1 B5 B10 102.45(17) . . ?
C31 B5 B9 124.70(19) . . ?
C1 B5 B9 101.86(16) . . ?
B10 B5 B9 60.71(15) . . ?
C31 B5 B6 124.07(19) . . ?
C1 B5 B6 58.14(13) . . ?
B10 B5 B6 58.75(15) . . ?
B9 B5 B6 106.80(18) . . ?
C31 B5 B4 117.56(17) . . ?
C1 B5 B4 56.57(12) . . ?
B10 B5 B4 107.19(18) . . ?
B9 B5 B4 59.35(13) . . ?
B6 B5 B4 105.90(17) . . ?
C1 B6 C2 57.65(13) . . ?
C1 B6 B10 103.85(18) . . ?
C2 B6 B10 104.7(2) . . ?
C1 B6 B11 103.65(19) . . ?
C2 B6 B11 57.91(15) . . ?
B10 B6 B11 60.07(17) . . ?
C1 B6 B5 58.89(13) . . ?
C2 B6 B5 106.09(18) . . ?
B10 B6 B5 59.85(15) . . ?
B11 B6 B5 108.2(2) . . ?
C1 B6 H6 125.1 . . ?
C2 B6 H6 124.0 . . ?
B10 B6 H6 123.3 . . ?
B11 B6 H6 122.7 . . ?
B5 B6 H6 121.4 . . ?
C2 B7 B11 58.42(17) . . ?
C2 B7 B12 105.0(2) . . ?
B11 B7 B12 60.13(18) . . ?
C2 B7 B3 61.07(15) . . ?
B11 B7 B3 109.7(2) . . ?
B12 B7 B3 108.2(2) . . ?
C2 B7 B8 105.83(18) . . ?
B11 B7 B8 108.4(2) . . ?
B12 B7 B8 60.06(17) . . ?
B3 B7 B8 59.28(15) . . ?
C2 B7 H7 123.8 . . ?
B11 B7 H7 121.1 . . ?
B12 B7 H7 122.5 . . ?
B3 B7 H7 120.5 . . ?
B8 B7 H7 122.4 . . ?
B3 B8 B12 108.5(2) . . ?
B3 B8 B9 108.92(18) . . ?
B12 B8 B9 59.61(15) . . ?
B3 B8 B7 60.12(16) . . ?
B12 B8 B7 59.54(17) . . ?
B9 B8 B7 107.2(2) . . ?
B3 B8 B4 60.65(14) . . ?
B12 B8 B4 106.89(18) . . ?
B9 B8 B4 59.53(13) . . ?
B7 B8 B4 107.14(19) . . ?
B3 B8 H8 120.7 . . ?
B12 B8 H8 122.2 . . ?
B9 B8 H8 121.9 . . ?
B7 B8 H8 122.4 . . ?
B4 B8 H8 122.3 . . ?
B12 B9 B4 108.13(19) . . ?
B12 B9 B5 108.7(2) . . ?
B4 B9 B5 61.07(13) . . ?
B12 B9 B8 60.12(16) . . ?
B4 B9 B8 60.58(14) . . ?
B5 B9 B8 110.23(18) . . ?
B12 B9 B10 59.97(16) . . ?
B4 B9 B10 107.62(18) . . ?
B5 B9 B10 59.54(15) . . ?
B8 B9 B10 108.3(2) . . ?
B12 B9 H9 121.7 . . ?
B4 B9 H9 121.5 . . ?
B5 B9 H9 120.6 . . ?
B8 B9 H9 120.7 . . ?
B10 B9 H9 122.3 . . ?
B6 B10 B11 60.35(17) . . ?
B6 B10 B5 61.40(15) . . ?
B11 B10 B5 109.61(19) . . ?
B6 B10 B12 108.4(2) . . ?
B11 B10 B12 59.98(18) . . ?
B5 B10 B12 108.30(18) . . ?
B6 B10 B9 108.13(18) . . ?
B11 B10 B9 107.4(2) . . ?
B5 B10 B9 59.75(14) . . ?
B12 B10 B9 59.28(16) . . ?
B6 B10 H10 121.0 . . ?
B11 B10 H10 121.4 . . ?
B5 B10 H10 120.7 . . ?
B12 B10 H10 121.9 . . ?
B9 B10 H10 122.5 . . ?
C2 B11 B10 105.92(19) . . ?
C2 B11 B7 58.86(16) . . ?
B10 B11 B7 108.8(2) . . ?
C2 B11 B6 59.99(15) . . ?
B10 B11 B6 59.58(16) . . ?
B7 B11 B6 109.00(19) . . ?
C2 B11 B12 105.2(2) . . ?
B10 B11 B12 60.52(17) . . ?
B7 B11 B12 59.95(18) . . ?
B6 B11 B12 108.2(2) . . ?
C2 B11 H11 123.9 . . ?
B10 B11 H11 121.9 . . ?
B7 B11 H11 121.1 . . ?
B6 B11 H11 121.1 . . ?
B12 B11 H11 122.3 . . ?
B7 B12 B9 108.36(19) . . ?
B7 B12 B11 59.92(18) . . ?
B9 B12 B11 108.1(2) . . ?
B7 B12 B8 60.40(17) . . ?
B9 B12 B8 60.27(15) . . ?
B11 B12 B8 108.5(2) . . ?
B7 B12 B10 107.9(2) . . ?
B9 B12 B10 60.75(15) . . ?
B11 B12 B10 59.50(17) . . ?
B8 B12 B10 109.06(18) . . ?
B7 B12 H12 121.7 . . ?
B9 B12 H12 121.3 . . ?
B11 B12 H12 121.9 . . ?
B8 B12 H12 121.0 . . ?
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 C11' 1.192(14) . ?
O1 B3 1.387(3) . ?
O1 C11 1.408(5) . ?
O3 C16 1.185(2) . ?
O4 C16 1.343(3) . ?
O4 C17 1.418(2) . ?
F1 C21 1.333(4) . ?
F2 C27 1.343(4) . ?
F3 C35 1.255(5) . ?
F3' C37 1.209(6) . ?
F4 C41 1.342(4) . ?
C1 C16 1.499(3) . ?
C1 C2 1.668(3) . ?
C1 B4 1.681(3) . ?
C1 B6 1.722(3) . ?
C1 B5 1.736(3) . ?
C1 B3 1.768(3) . ?
C2 C45 1.517(4) . ?
C2 B11 1.699(4) . ?
C2 B7 1.707(4) . ?
C2 B6 1.737(4) . ?
C2 B3 1.773(4) . ?
O2 C11 1.180(5) . ?
C11 C12 1.523(4) . ?
O2' C11' 1.180(17) . ?
C11' C12 1.710(16) . ?
C12 C14 1.481(8) . ?
C12 C13' 1.481(9) . ?
C12 C15 1.497(6) . ?
C12 C14' 1.511(9) . ?
C12 C15' 1.589(8) . ?
C12 C13 1.599(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C17 C18 1.333(3) . ?
C17 C25 1.482(3) . ?
C18 C19 1.489(3) . ?
C18 B4 1.561(3) . ?
C19 C24 1.379(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.375(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.363(5) . ?
C22 C23 1.365(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.388(4) . ?
C25 C30 1.390(3) . ?
C26 C27 1.379(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.363(6) . ?
C28 C29 1.354(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.381(4) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.343(3) . ?
C31 C39 1.487(3) . ?
C31 B5 1.581(3) . ?
C32 C33 1.473(3) . ?
C32 H32A 0.9300 . ?
C33 C38 1.388(4) . ?
C33 C34 1.397(4) . ?
C34 C35 1.377(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.371(5) . ?
C36 C37 1.367(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.378(4) . ?
C38 H38A 0.9300 . ?
C39 C44 1.383(3) . ?
C39 C40 1.390(3) . ?
C40 C41 1.366(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.362(5) . ?
C42 C43 1.370(5) . ?
C42 H42A 0.9300 . ?
C43 C44 1.391(4) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
B3 B8 1.765(4) . ?
B3 B7 1.780(4) . ?
B3 B4 1.799(3) . ?
B4 B9 1.779(3) . ?
B4 B8 1.798(3) . ?
B4 B5 1.809(3) . ?
B5 B10 1.779(4) . ?
B5 B9 1.783(4) . ?
B5 B6 1.806(4) . ?
B6 B10 1.759(4) . ?
B6 B11 1.773(4) . ?
B6 H6 1.1000 . ?
B7 B11 1.773(4) . ?
B7 B12 1.773(4) . ?
B7 B8 1.789(4) . ?
B7 H7 1.1000 . ?
B8 B12 1.783(4) . ?
B8 B9 1.785(4) . ?
B8 H8 1.1000 . ?
B9 B12 1.773(4) . ?
B9 B10 1.800(4) . ?
B9 H9 1.1000 . ?
B10 B11 1.768(4) . ?
B10 B12 1.786(4) . ?
B10 H10 1.1000 . ?
B11 B12 1.776(5) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
