#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:41:32 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130677.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_7130677
loop_
_publ_author_name
'Sharma, Deepti'
'Benny, Annabel'
'Gupta, Radhika'
'Jemmis, Eluvathingal D.'
'Venugopal, Ajay'
_publ_section_title
;
 Crystallographic evidence for a continuum and reversal of roles in
 primary-secondary interactions in antimony Lewis acids: applications in
 carbonyl activation.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11009
_journal_page_last               11012
_journal_paper_doi               10.1039/d2cc04027a
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C24 H12 B Cl8, C23 H36 N O P Sb'
_chemical_formula_sum            'C47 H48 B Cl8 N O P Sb'
_chemical_formula_weight         1089.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-06 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.197(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3460(7)
_cell_length_b                   22.8428(13)
_cell_length_c                   17.8648(10)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.27
_cell_volume                     4905.1(5)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            68011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.133
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      1.475
_exptl_crystal_density_method    NONE
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0394P)²+6.9099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6959
_reflns_number_total             8637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04027a2.cif
_cod_data_source_block           2B
_cod_depositor_comments
'Adding full bibliography for 7130672--7130679.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130677
_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   0.923
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.9168(3) 0.53740(15) 0.1938(2) 0.0243(8) Uani 1 1 d . . . . .
C2 C 1.0246(3) 0.55941(17) 0.2166(2) 0.0297(8) Uani 1 1 d . . . . .
H2 H 1.078910 0.539657 0.254465 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0511(3) 0.61026(17) 0.1835(2) 0.0315(9) Uani 1 1 d . . . . .
H3 H 1.124037 0.625982 0.199209 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9731(3) 0.63873(17) 0.1276(2) 0.0340(9) Uani 1 1 d . . . . .
H4 H 0.993041 0.673760 0.105363 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8666(3) 0.61694(16) 0.1036(2) 0.0304(8) Uani 1 1 d . . . . .
H5 H 0.813135 0.636204 0.064707 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8401(3) 0.56636(15) 0.13759(19) 0.0214(7) Uani 1 1 d . . . . .
C7 C 0.6453(3) 0.57478(16) 0.1400(2) 0.0288(8) Uani 1 1 d . . . . .
H7A H 0.668664 0.586851 0.193944 0.043 Uiso 1 1 calc R U . . .
H7B H 0.575593 0.552708 0.132384 0.043 Uiso 1 1 calc R U . . .
H7C H 0.634028 0.609542 0.106995 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6985(3) 0.51848(17) 0.0390(2) 0.0326(9) Uani 1 1 d . . . . .
H8A H 0.687677 0.552877 0.005283 0.049 Uiso 1 1 calc R U . . .
H8B H 0.628837 0.496327 0.031058 0.049 Uiso 1 1 calc R U . . .
H8C H 0.756807 0.493578 0.026778 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7397(3) 0.49276(15) 0.29440(19) 0.0243(8) Uani 1 1 d . . . . .
C10 C 0.7770(3) 0.53215(17) 0.3532(2) 0.0314(9) Uani 1 1 d . . . . .
C11 C 0.7006(4) 0.55628(19) 0.3919(2) 0.0405(10) Uani 1 1 d . . . . .
H11 H 0.726076 0.584382 0.431140 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5892(4) 0.5406(2) 0.3748(2) 0.0436(11) Uani 1 1 d . . . . .
C13 C 0.5536(3) 0.49996(19) 0.3176(2) 0.0398(10) Uani 1 1 d . . . . .
H13 H 0.477982 0.487891 0.306043 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6262(3) 0.47605(17) 0.2762(2) 0.0319(9) Uani 1 1 d . . . . .
C15 C 0.8967(3) 0.55059(19) 0.3797(2) 0.0428(11) Uani 1 1 d . . . . .
H15A H 0.941822 0.516818 0.401691 0.064 Uiso 1 1 calc R U . . .
H15B H 0.902701 0.581262 0.418794 0.064 Uiso 1 1 calc R U . . .
H15C H 0.923406 0.565710 0.335834 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5098(4) 0.5678(3) 0.4179(3) 0.0730(17) Uani 1 1 d . . . . .
H16A H 0.524248 0.551706 0.470091 0.110 Uiso 1 1 calc R U . . .
H16B H 0.433114 0.558908 0.391060 0.110 Uiso 1 1 calc R U . . .
H16C H 0.520637 0.610279 0.420434 0.110 Uiso 1 1 calc R U . . .
C17 C 0.5780(3) 0.43328(19) 0.2128(2) 0.0431(10) Uani 1 1 d . . . . .
H17A H 0.500740 0.424481 0.214171 0.065 Uiso 1 1 calc R U . . .
H17B H 0.621752 0.397095 0.220259 0.065 Uiso 1 1 calc R U . . .
H17C H 0.580135 0.450521 0.162961 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9476(4) 0.3559(2) 0.4020(3) 0.0498(12) Uani 1 1 d . . . . .
H18A H 0.944429 0.387471 0.439419 0.060 Uiso 1 1 calc R U . . .
H18B H 0.870675 0.349010 0.372055 0.060 Uiso 1 1 calc R U . . .
C19 C 0.9894(5) 0.3003(3) 0.4463(3) 0.083(2) Uani 1 1 d . . . . .
H19A H 0.982845 0.267304 0.410443 0.125 Uiso 1 1 calc R U . . .
H19B H 0.944724 0.292397 0.484036 0.125 Uiso 1 1 calc R U . . .
H19C H 1.067512 0.305313 0.472968 0.125 Uiso 1 1 calc R U . . .
C20 C 1.1674(3) 0.39491(17) 0.3926(2) 0.0308(9) Uani 1 1 d . . . . .
H20A H 1.164444 0.425232 0.431662 0.037 Uiso 1 1 calc R U . . .
H20B H 1.197442 0.358717 0.420143 0.037 Uiso 1 1 calc R U . . .
C21 C 1.2463(3) 0.41511(19) 0.3441(2) 0.0398(10) Uani 1 1 d . . . . .
H21A H 1.251825 0.384789 0.306375 0.060 Uiso 1 1 calc R U . . .
H21B H 1.319949 0.422254 0.377364 0.060 Uiso 1 1 calc R U . . .
H21C H 1.217988 0.451344 0.317291 0.060 Uiso 1 1 calc R U . . .
C22 C 1.0399(3) 0.32584(18) 0.2701(2) 0.0368(9) Uani 1 1 d . . . . .
H22A H 1.075235 0.343400 0.230953 0.044 Uiso 1 1 calc R U . . .
H22B H 1.090350 0.294897 0.296818 0.044 Uiso 1 1 calc R U . . .
C23 C 0.9309(4) 0.2971(2) 0.2287(3) 0.0529(12) Uani 1 1 d . . . . .
H23A H 0.893759 0.280219 0.266661 0.079 Uiso 1 1 calc R U . . .
H23B H 0.946670 0.266008 0.194839 0.079 Uiso 1 1 calc R U . . .
H23C H 0.882431 0.326481 0.198034 0.079 Uiso 1 1 calc R U . . .
C24 C 0.2537(2) 0.71274(14) 0.43200(18) 0.0169(7) Uani 1 1 d . . . . .
C25 C 0.3001(3) 0.72431(14) 0.50948(18) 0.0187(7) Uani 1 1 d . . . . .
H25 H 0.318392 0.763462 0.525398 0.022 Uiso 1 1 calc R U . . .
C26 C 0.3199(3) 0.67989(16) 0.56339(18) 0.0234(8) Uani 1 1 d . . . . .
C27 C 0.2958(3) 0.62236(15) 0.54483(19) 0.0236(8) Uani 1 1 d . . . . .
H27 H 0.311691 0.592077 0.582182 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2472(3) 0.61104(15) 0.4687(2) 0.0230(7) Uani 1 1 d . . . . .
C29 C 0.2258(3) 0.65438(15) 0.41364(19) 0.0212(7) Uani 1 1 d . . . . .
H29 H 0.191339 0.644356 0.362093 0.025 Uiso 1 1 calc R U . . .
C30 C 0.0831(3) 0.77272(14) 0.36725(17) 0.0166(7) Uani 1 1 d . . . . .
C31 C 0.0497(3) 0.81235(14) 0.41719(18) 0.0195(7) Uani 1 1 d . . . . .
H31 H 0.102757 0.838283 0.446925 0.023 Uiso 1 1 calc R U . . .
C32 C -0.0597(3) 0.81421(15) 0.42378(18) 0.0210(7) Uani 1 1 d . . . . .
C33 C -0.1403(3) 0.77747(16) 0.38333(19) 0.0248(8) Uani 1 1 d . . . . .
H33 H -0.215057 0.779161 0.388594 0.030 Uiso 1 1 calc R U . . .
C34 C -0.1070(3) 0.73813(15) 0.33484(19) 0.0245(8) Uani 1 1 d . . . . .
C35 C 0.0011(3) 0.73583(15) 0.32551(18) 0.0214(7) Uani 1 1 d . . . . .
H35 H 0.019776 0.708718 0.290134 0.026 Uiso 1 1 calc R U . . .
C36 C 0.2337(3) 0.74216(14) 0.28306(18) 0.0170(7) Uani 1 1 d . . . . .
C37 C 0.3165(3) 0.70242(15) 0.27663(19) 0.0215(7) Uani 1 1 d . . . . .
H37 H 0.362003 0.686060 0.321905 0.026 Uiso 1 1 calc R U . . .
C38 C 0.3339(3) 0.68618(15) 0.2055(2) 0.0247(8) Uani 1 1 d . . . . .
C39 C 0.2712(3) 0.70910(16) 0.1378(2) 0.0262(8) Uani 1 1 d . . . . .
H39 H 0.282926 0.697613 0.089106 0.031 Uiso 1 1 calc R U . . .
C40 C 0.1911(3) 0.74938(15) 0.14430(18) 0.0231(8) Uani 1 1 d . . . . .
C41 C 0.1709(3) 0.76604(14) 0.21444(18) 0.0199(7) Uani 1 1 d . . . . .
H41 H 0.114172 0.793801 0.216073 0.024 Uiso 1 1 calc R U . . .
C42 C 0.2877(3) 0.82457(14) 0.38554(17) 0.0186(7) Uani 1 1 d . . . . .
C43 C 0.4018(3) 0.82533(15) 0.41868(18) 0.0206(7) Uani 1 1 d . . . . .
H43 H 0.439018 0.789610 0.435276 0.025 Uiso 1 1 calc R U . . .
C44 C 0.4614(3) 0.87691(16) 0.42774(19) 0.0244(8) Uani 1 1 d . . . . .
C45 C 0.4128(3) 0.93065(16) 0.40544(19) 0.0249(8) Uani 1 1 d . . . . .
H45 H 0.454464 0.965978 0.412924 0.030 Uiso 1 1 calc R U . . .
C46 C 0.3006(3) 0.93008(15) 0.37177(19) 0.0232(8) Uani 1 1 d . . . . .
C47 C 0.2396(3) 0.87870(15) 0.36144(18) 0.0217(7) Uani 1 1 d . . . . .
H47 H 0.162685 0.880306 0.337221 0.026 Uiso 1 1 calc R U . . .
N1 N 0.7320(2) 0.53758(12) 0.12008(15) 0.0226(6) Uani 1 1 d . . . . .
O1 O 0.9792(2) 0.43785(11) 0.30095(16) 0.0369(7) Uani 1 1 d . . . . .
P1 P 1.02843(7) 0.38081(4) 0.33820(5) 0.0249(2) Uani 1 1 d . . . . .
B1 B 0.2154(3) 0.76378(16) 0.3671(2) 0.0173(8) Uani 1 1 d . . . . .
Cl1 Cl 0.20966(10) 0.53917(4) 0.44173(6) 0.0439(3) Uani 1 1 d . . . . .
Cl2 Cl 0.37265(9) 0.69783(5) 0.65990(5) 0.0387(2) Uani 1 1 d . . . . .
Cl3 Cl 0.43689(9) 0.63511(5) 0.20186(6) 0.0443(3) Uani 1 1 d . . . . .
Cl4 Cl 0.11123(8) 0.78090(4) 0.06007(5) 0.0332(2) Uani 1 1 d . . . . .
Cl5 Cl -0.20543(8) 0.68910(5) 0.28381(6) 0.0413(3) Uani 1 1 d . . . . .
Cl6 Cl -0.09711(7) 0.86489(4) 0.48706(5) 0.0330(2) Uani 1 1 d . . . . .
Cl7 Cl 0.60442(7) 0.87540(5) 0.46877(6) 0.0405(3) Uani 1 1 d . . . . .
Cl8 Cl 0.23376(8) 0.99645(4) 0.34309(6) 0.0355(2) Uani 1 1 d . . . . .
Sb1 Sb 0.83293(2) 0.46058(2) 0.21462(2) 0.02438(8) Uani 1 1 d . . . . .
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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 119.4(3) . . ?
C6 C1 Sb1 104.1(2) . . ?
C2 C1 Sb1 136.2(3) . . ?
C3 C2 C1 118.9(3) . . ?
C2 C3 C4 120.9(3) . . ?
C5 C4 C3 120.8(4) . . ?
C4 C5 C6 118.1(3) . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 N1 125.6(3) . . ?
C1 C6 N1 112.5(3) . . ?
C10 C9 C14 119.4(3) . . ?
C10 C9 Sb1 126.2(3) . . ?
C14 C9 Sb1 113.9(3) . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 C15 123.7(4) . . ?
C11 C10 C15 117.2(4) . . ?
C12 C11 C10 122.3(4) . . ?
C13 C12 C11 118.1(4) . . ?
C13 C12 C16 121.4(4) . . ?
C11 C12 C16 120.5(4) . . ?
C12 C13 C14 121.5(4) . . ?
C13 C14 C9 119.5(4) . . ?
C13 C14 C17 117.3(4) . . ?
C9 C14 C17 123.1(3) . . ?
C19 C18 P1 115.3(3) . . ?
C21 C20 P1 113.9(3) . . ?
C23 C22 P1 115.9(3) . . ?
C29 C24 C25 115.9(3) . . ?
C29 C24 B1 119.8(3) . . ?
C25 C24 B1 123.7(3) . . ?
C26 C25 C24 121.3(3) . . ?
C27 C26 C25 122.8(3) . . ?
C27 C26 Cl2 118.4(3) . . ?
C25 C26 Cl2 118.8(3) . . ?
C26 C27 C28 116.1(3) . . ?
C29 C28 C27 122.6(3) . . ?
C29 C28 Cl1 118.9(3) . . ?
C27 C28 Cl1 118.5(3) . . ?
C28 C29 C24 121.4(3) . . ?
C35 C30 C31 116.7(3) . . ?
C35 C30 B1 121.5(3) . . ?
C31 C30 B1 121.2(3) . . ?
C32 C31 C30 120.7(3) . . ?
C33 C32 C31 122.7(3) . . ?
C33 C32 Cl6 118.5(3) . . ?
C31 C32 Cl6 118.8(3) . . ?
C34 C33 C32 116.5(3) . . ?
C33 C34 C35 122.4(3) . . ?
C33 C34 Cl5 118.4(3) . . ?
C35 C34 Cl5 119.2(3) . . ?
C34 C35 C30 121.0(3) . . ?
C37 C36 C41 116.9(3) . . ?
C37 C36 B1 121.9(3) . . ?
C41 C36 B1 121.1(3) . . ?
C38 C37 C36 121.4(3) . . ?
C39 C38 C37 121.9(3) . . ?
C39 C38 Cl3 119.3(3) . . ?
C37 C38 Cl3 118.8(3) . . ?
C40 C39 C38 116.7(3) . . ?
C39 C40 C41 122.8(3) . . ?
C39 C40 Cl4 118.4(3) . . ?
C41 C40 Cl4 118.8(3) . . ?
C40 C41 C36 120.4(3) . . ?
C47 C42 C43 115.8(3) . . ?
C47 C42 B1 120.9(3) . . ?
C43 C42 B1 123.0(3) . . ?
C44 C43 C42 121.3(3) . . ?
C43 C44 C45 122.6(3) . . ?
C43 C44 Cl7 119.5(3) . . ?
C45 C44 Cl7 117.9(3) . . ?
C46 C45 C44 116.3(3) . . ?
C45 C46 C47 121.9(3) . . ?
C45 C46 Cl8 118.7(3) . . ?
C47 C46 Cl8 119.4(3) . . ?
C46 C47 C42 122.0(3) . . ?
C6 N1 C7 111.6(3) . . ?
C6 N1 C8 112.4(3) . . ?
C7 N1 C8 110.6(3) . . ?
C6 N1 Sb1 83.36(17) . . ?
C7 N1 Sb1 120.6(2) . . ?
C8 N1 Sb1 115.4(2) . . ?
P1 O1 Sb1 134.76(16) . . ?
O1 P1 C18 109.12(18) . . ?
O1 P1 C22 113.03(18) . . ?
C18 P1 C22 111.0(2) . . ?
O1 P1 C20 108.61(17) . . ?
C18 P1 C20 108.6(2) . . ?
C22 P1 C20 106.36(18) . . ?
C24 B1 C42 113.8(3) . . ?
C24 B1 C36 110.8(3) . . ?
C42 B1 C36 104.8(2) . . ?
C24 B1 C30 102.3(2) . . ?
C42 B1 C30 112.9(3) . . ?
C36 B1 C30 112.5(3) . . ?
C1 Sb1 O1 87.82(12) . . ?
C1 Sb1 C9 100.99(13) . . ?
O1 Sb1 C9 95.49(12) . . ?
C1 Sb1 N1 59.79(11) . . ?
O1 Sb1 N1 147.29(10) . . ?
C9 Sb1 N1 87.08(11) . . ?
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 1.381(5) . ?
C1 C2 1.394(5) . ?
C1 Sb1 2.114(4) . ?
C2 C3 1.377(5) . ?
C3 C4 1.382(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.379(5) . ?
C6 N1 1.456(4) . ?
C7 N1 1.473(4) . ?
C8 N1 1.479(4) . ?
C9 C10 1.380(5) . ?
C9 C14 1.417(5) . ?
C9 Sb1 2.156(3) . ?
C10 C11 1.403(6) . ?
C10 C15 1.505(5) . ?
C11 C12 1.385(6) . ?
C12 C13 1.376(6) . ?
C12 C16 1.511(6) . ?
C13 C14 1.397(6) . ?
C14 C17 1.510(6) . ?
C18 C19 1.525(6) . ?
C18 P1 1.771(4) . ?
C20 C21 1.515(5) . ?
C20 P1 1.797(4) . ?
C22 C23 1.528(5) . ?
C22 P1 1.776(4) . ?
C24 C29 1.397(5) . ?
C24 C25 1.397(4) . ?
C24 B1 1.636(5) . ?
C25 C26 1.382(5) . ?
C26 C27 1.371(5) . ?
C26 Cl2 1.747(3) . ?
C27 C28 1.380(5) . ?
C28 C29 1.378(5) . ?
C28 Cl1 1.744(3) . ?
C30 C35 1.395(4) . ?
C30 C31 1.398(4) . ?
C30 B1 1.646(5) . ?
C31 C32 1.384(4) . ?
C32 C33 1.374(5) . ?
C32 Cl6 1.752(3) . ?
C33 C34 1.374(5) . ?
C34 C35 1.383(5) . ?
C34 Cl5 1.748(3) . ?
C36 C37 1.391(5) . ?
C36 C41 1.403(4) . ?
C36 B1 1.644(5) . ?
C37 C38 1.387(5) . ?
C38 C39 1.382(5) . ?
C38 Cl3 1.738(3) . ?
C39 C40 1.376(5) . ?
C40 C41 1.385(5) . ?
C40 Cl4 1.754(3) . ?
C42 C47 1.397(5) . ?
C42 C43 1.398(5) . ?
C42 B1 1.643(5) . ?
C43 C44 1.379(5) . ?
C44 C45 1.385(5) . ?
C44 Cl7 1.751(3) . ?
C45 C46 1.379(5) . ?
C46 C47 1.384(5) . ?
C46 Cl8 1.746(3) . ?
N1 Sb1 2.557(3) . ?
O1 P1 1.525(3) . ?
O1 Sb1 2.153(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C20 H20A Cl1 0.99 2.66 3.419(4) 133.7 1_655 yes
C20 H20B Cl4 0.99 2.91 3.730(4) 140.5 2_645 yes
C39 H39 Cl6 0.95 2.96 3.840(4) 153.8 4_675 yes
C41 H41 Cl2 0.95 2.93 3.681(3) 137.2 4_575 yes
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 1.2(5) . . . . ?
Sb1 C1 C2 C3 173.1(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C4 C5 C6 N1 179.4(3) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
Sb1 C1 C6 C5 -174.7(3) . . . . ?
C2 C1 C6 N1 179.6(3) . . . . ?
Sb1 C1 C6 N1 5.4(3) . . . . ?
C14 C9 C10 C11 -2.2(5) . . . . ?
Sb1 C9 C10 C11 169.3(3) . . . . ?
C14 C9 C10 C15 177.0(3) . . . . ?
Sb1 C9 C10 C15 -11.5(5) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C15 C10 C11 C12 -177.1(4) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C10 C11 C12 C16 -180.0(4) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
C16 C12 C13 C14 178.1(4) . . . . ?
C12 C13 C14 C9 1.6(6) . . . . ?
C12 C13 C14 C17 -178.0(4) . . . . ?
C10 C9 C14 C13 0.4(5) . . . . ?
Sb1 C9 C14 C13 -172.1(3) . . . . ?
C10 C9 C14 C17 -180.0(4) . . . . ?
Sb1 C9 C14 C17 7.5(5) . . . . ?
C29 C24 C25 C26 2.0(5) . . . . ?
B1 C24 C25 C26 172.9(3) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C24 C25 C26 Cl2 -177.3(2) . . . . ?
C25 C26 C27 C28 -1.8(5) . . . . ?
Cl2 C26 C27 C28 175.7(3) . . . . ?
C26 C27 C28 C29 1.3(5) . . . . ?
C26 C27 C28 Cl1 -177.6(3) . . . . ?
C27 C28 C29 C24 0.8(5) . . . . ?
Cl1 C28 C29 C24 179.7(2) . . . . ?
C25 C24 C29 C28 -2.4(5) . . . . ?
B1 C24 C29 C28 -173.7(3) . . . . ?
C35 C30 C31 C32 -0.2(5) . . . . ?
B1 C30 C31 C32 -171.8(3) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C30 C31 C32 Cl6 -179.8(2) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
Cl6 C32 C33 C34 -179.5(3) . . . . ?
C32 C33 C34 C35 -1.2(5) . . . . ?
C32 C33 C34 Cl5 178.4(2) . . . . ?
C33 C34 C35 C30 2.0(5) . . . . ?
Cl5 C34 C35 C30 -177.6(2) . . . . ?
C31 C30 C35 C34 -1.2(5) . . . . ?
B1 C30 C35 C34 170.4(3) . . . . ?
C41 C36 C37 C38 -1.6(5) . . . . ?
B1 C36 C37 C38 -177.5(3) . . . . ?
C36 C37 C38 C39 0.9(5) . . . . ?
C36 C37 C38 Cl3 -178.6(3) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
Cl3 C38 C39 C40 -179.9(3) . . . . ?
C38 C39 C40 C41 -1.3(5) . . . . ?
C38 C39 C40 Cl4 178.7(3) . . . . ?
C39 C40 C41 C36 0.5(5) . . . . ?
Cl4 C40 C41 C36 -179.4(2) . . . . ?
C37 C36 C41 C40 0.9(5) . . . . ?
B1 C36 C41 C40 176.9(3) . . . . ?
C47 C42 C43 C44 1.1(5) . . . . ?
B1 C42 C43 C44 174.8(3) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C42 C43 C44 Cl7 -179.4(2) . . . . ?
C43 C44 C45 C46 -1.3(5) . . . . ?
Cl7 C44 C45 C46 178.6(2) . . . . ?
C44 C45 C46 C47 0.6(5) . . . . ?
C44 C45 C46 Cl8 179.4(3) . . . . ?
C45 C46 C47 C42 1.0(5) . . . . ?
Cl8 C46 C47 C42 -177.8(2) . . . . ?
C43 C42 C47 C46 -1.8(5) . . . . ?
B1 C42 C47 C46 -175.7(3) . . . . ?
C5 C6 N1 C7 -63.9(4) . . . . ?
C1 C6 N1 C7 115.9(3) . . . . ?
C5 C6 N1 C8 60.9(4) . . . . ?
C1 C6 N1 C8 -119.2(3) . . . . ?
C5 C6 N1 Sb1 175.7(3) . . . . ?
C1 C6 N1 Sb1 -4.4(3) . . . . ?
Sb1 O1 P1 C18 -73.0(3) . . . . ?
Sb1 O1 P1 C22 51.0(3) . . . . ?
Sb1 O1 P1 C20 168.8(2) . . . . ?
C19 C18 P1 O1 -177.6(4) . . . . ?
C19 C18 P1 C22 57.2(5) . . . . ?
C19 C18 P1 C20 -59.4(5) . . . . ?
C23 C22 P1 O1 -73.6(4) . . . . ?
C23 C22 P1 C18 49.4(4) . . . . ?
C23 C22 P1 C20 167.3(3) . . . . ?
C21 C20 P1 O1 -62.9(3) . . . . ?
C21 C20 P1 C18 178.5(3) . . . . ?
C21 C20 P1 C22 59.0(3) . . . . ?
C29 C24 B1 C42 -160.1(3) . . . . ?
C25 C24 B1 C42 29.3(4) . . . . ?
C29 C24 B1 C36 -42.3(4) . . . . ?
C25 C24 B1 C36 147.1(3) . . . . ?
C29 C24 B1 C30 77.8(3) . . . . ?
C25 C24 B1 C30 -92.8(3) . . . . ?
C47 C42 B1 C24 -149.4(3) . . . . ?
C43 C42 B1 C24 37.2(4) . . . . ?
C47 C42 B1 C36 89.4(3) . . . . ?
C43 C42 B1 C36 -84.0(3) . . . . ?
C47 C42 B1 C30 -33.3(4) . . . . ?
C43 C42 B1 C30 153.2(3) . . . . ?
C37 C36 B1 C24 -29.2(4) . . . . ?
C41 C36 B1 C24 155.0(3) . . . . ?
C37 C36 B1 C42 94.0(3) . . . . ?
C41 C36 B1 C42 -81.8(3) . . . . ?
C37 C36 B1 C30 -143.0(3) . . . . ?
C41 C36 B1 C30 41.2(4) . . . . ?
C35 C30 B1 C24 -82.7(3) . . . . ?
C31 C30 B1 C24 88.5(3) . . . . ?
C35 C30 B1 C42 154.6(3) . . . . ?
C31 C30 B1 C42 -34.2(4) . . . . ?
C35 C30 B1 C36 36.3(4) . . . . ?
C31 C30 B1 C36 -152.6(3) . . . . ?
