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#$Date: 2022-09-21 01:51:30 +0300 (Wed, 21 Sep 2022) $
#$Revision: 278014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711307.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_7711307
loop_
_publ_author_name
'Nakamura, Marika'
'Hyakutake, Risa'
'Morisako, Shogo'
'Sasamori, Takahiro'
'Mizuhata, Yoshiyuki'
'Tokitoh, Norihiro'
'Nakashima, Kouichi'
'Fukumoto, Hiroki'
'Agou, Tomohiro'
_publ_section_title
;
 Boron complexes of π-extended nitroxide ligands exhibiting three-state
 redox processes and near-infrared-II (NIR-II) absorption properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13675
_journal_page_last               13680
_journal_paper_doi               10.1039/d2dt02545k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C35 H26 B F10 N3 O3, Cl6 Sb'
_chemical_formula_sum            'C35 H26 B Cl6 F10 N3 O3 Sb'
_chemical_formula_weight         1071.85
_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-2019/2
_audit_update_record
;
2022-08-24 deposited with the CCDC.	2022-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.647(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0480(11)
_cell_length_b                   10.6917(7)
_cell_length_c                   21.8391(12)
_cell_measurement_reflns_used    6284
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      3.246
_cell_volume                     4111.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a'
_computing_data_collection       'CrysAlisPro 1.171.41.117a'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Pilatus P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34211
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.767
_diffrn_source                   'Rigaku VariMax DW'
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.51931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0513
_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)+(0.0284P)²+3.8790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6193
_reflns_number_total             9429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02545k2.cif
_cod_data_source_block           20220302_1_auto
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711307
_shelx_shelxl_version_number     2019/2
_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   0.924
_shelx_estimated_absorpt_t_max   0.945
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
N1 N 0.34922(16) 0.4170(3) 0.62159(13) 0.0286(7) Uani 1 1 d . . . . .
O1 O 0.28309(13) 0.4199(2) 0.64425(10) 0.0288(6) Uani 1 1 d . . . . .
B1 B 0.2362(2) 0.5294(4) 0.61632(17) 0.0253(9) Uani 1 1 d . . . . .
N2 N 0.27482(15) 0.5492(3) 0.55794(12) 0.0231(6) Uani 1 1 d . . . . .
C1 C 0.34308(19) 0.4878(3) 0.57014(15) 0.0258(8) Uani 1 1 d . . . . .
C2 C 0.3936(2) 0.5086(3) 0.53032(15) 0.0290(8) Uani 1 1 d . . . . .
H1 H 0.443216 0.473802 0.540059 0.035 Uiso 1 1 calc R U . . .
C3 C 0.37076(19) 0.5782(3) 0.47845(16) 0.0292(8) Uani 1 1 d . . . . .
H2 H 0.404657 0.591675 0.451395 0.035 Uiso 1 1 calc R U . . .
C4 C 0.29751(19) 0.6317(3) 0.46319(15) 0.0259(8) Uani 1 1 d . . . . .
C5 C 0.25180(19) 0.6150(3) 0.50627(15) 0.0273(8) Uani 1 1 d . . . . .
H3 H 0.202744 0.651875 0.498185 0.033 Uiso 1 1 calc R U . . .
N3 N 0.27097(16) 0.7011(3) 0.40970(13) 0.0285(7) Uani 1 1 d . . . . .
C6 C 0.2107(2) 0.7882(3) 0.40834(15) 0.0287(8) Uani 1 1 d . . . . .
C7 C 0.2165(2) 0.8783(4) 0.45489(17) 0.0377(9) Uani 1 1 d . . . . .
H4 H 0.261923 0.886068 0.486232 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1566(2) 0.9556(4) 0.45542(18) 0.0428(10) Uani 1 1 d . . . . .
H5 H 0.160603 1.017936 0.486985 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0899(2) 0.9438(4) 0.41008(18) 0.0386(10) Uani 1 1 d . . . . .
C10 C 0.0845(2) 0.8561(4) 0.36235(17) 0.0391(10) Uani 1 1 d . . . . .
H6 H 0.039247 0.849258 0.330743 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1453(2) 0.7796(4) 0.36136(16) 0.0355(9) Uani 1 1 d . . . . .
H7 H 0.142523 0.720620 0.328415 0.043 Uiso 1 1 calc R U . . .
O2 O 0.03391(16) 1.0232(3) 0.41628(14) 0.0578(8) Uani 1 1 d . . . . .
C12 C -0.0366(3) 1.0135(6) 0.3726(3) 0.0876(19) Uani 1 1 d . . . . .
H8 H -0.028821 1.027122 0.330039 0.131 Uiso 1 1 calc R U . . .
H9 H -0.071748 1.076680 0.382129 0.131 Uiso 1 1 calc R U . . .
H10 H -0.058006 0.929954 0.375285 0.131 Uiso 1 1 calc R U . . .
C13 C 0.29935(19) 0.6859(3) 0.35434(15) 0.0272(8) Uani 1 1 d . . . . .
C14 C 0.31534(19) 0.5680(4) 0.33371(16) 0.0314(9) Uani 1 1 d . . . . .
H11 H 0.309212 0.495696 0.357371 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3401(2) 0.5571(4) 0.27873(17) 0.0362(9) Uani 1 1 d . . . . .
H12 H 0.350947 0.476934 0.264136 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3492(2) 0.6631(4) 0.24457(17) 0.0384(9) Uani 1 1 d . . . . .
C17 C 0.3334(2) 0.7802(4) 0.26479(17) 0.0367(9) Uani 1 1 d . . . . .
H13 H 0.339844 0.852506 0.241173 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3081(2) 0.7911(4) 0.32002(16) 0.0322(9) Uani 1 1 d . . . . .
H14 H 0.296688 0.871284 0.334300 0.039 Uiso 1 1 calc R U . . .
O3 O 0.37360(18) 0.6419(3) 0.19128(13) 0.0584(9) Uani 1 1 d . . . . .
C19 C 0.3804(4) 0.7478(6) 0.1531(2) 0.099(2) Uani 1 1 d . . . . .
H15 H 0.403177 0.721867 0.118251 0.148 Uiso 1 1 calc R U . . .
H16 H 0.412757 0.810933 0.178369 0.148 Uiso 1 1 calc R U . . .
H17 H 0.329985 0.783323 0.136333 0.148 Uiso 1 1 calc R U . . .
C20 C 0.25434(19) 0.6552(3) 0.65882(15) 0.0260(8) Uani 1 1 d . . . . .
C21 C 0.2450(2) 0.8823(3) 0.66480(17) 0.0308(8) Uani 1 1 d . . . . .
C22 C 0.22504(19) 0.7690(3) 0.63633(15) 0.0266(8) Uani 1 1 d . . . . .
C23 C 0.2967(2) 0.8840(4) 0.72128(17) 0.0334(9) Uani 1 1 d . . . . .
C24 C 0.3264(2) 0.7731(4) 0.74713(16) 0.0341(9) Uani 1 1 d . . . . .
C25 C 0.30623(19) 0.6632(4) 0.71598(15) 0.0296(8) Uani 1 1 d . . . . .
F1 F 0.17268(11) 0.77320(19) 0.58051(9) 0.0352(5) Uani 1 1 d . . . . .
F2 F 0.21497(12) 0.9895(2) 0.63853(10) 0.0422(5) Uani 1 1 d . . . . .
F3 F 0.31816(12) 0.9929(2) 0.74991(10) 0.0485(6) Uani 1 1 d . . . . .
F4 F 0.37764(13) 0.7734(2) 0.80181(10) 0.0507(6) Uani 1 1 d . . . . .
F5 F 0.33940(12) 0.5594(2) 0.74466(9) 0.0396(5) Uani 1 1 d . . . . .
C26 C 0.14936(19) 0.4826(3) 0.59354(15) 0.0272(8) Uani 1 1 d . . . . .
C27 C 0.0862(2) 0.5283(3) 0.61272(16) 0.0307(9) Uani 1 1 d . . . . .
C28 C 0.0140(2) 0.4774(4) 0.59287(17) 0.0359(9) Uani 1 1 d . . . . .
C29 C 0.0031(2) 0.3788(4) 0.55212(17) 0.0369(9) Uani 1 1 d . . . . .
C30 C 0.0636(2) 0.3305(4) 0.53150(17) 0.0403(10) Uani 1 1 d . . . . .
C31 C 0.1341(2) 0.3818(4) 0.55252(17) 0.0349(9) Uani 1 1 d . . . . .
F6 F 0.09221(12) 0.6254(2) 0.65221(9) 0.0398(5) Uani 1 1 d . . . . .
F7 F -0.04551(12) 0.5261(2) 0.61183(11) 0.0539(7) Uani 1 1 d . . . . .
F8 F -0.06649(13) 0.3332(2) 0.53027(11) 0.0576(7) Uani 1 1 d . . . . .
F9 F 0.05271(14) 0.2350(2) 0.49117(11) 0.0619(7) Uani 1 1 d . . . . .
F10 F 0.19114(12) 0.3296(2) 0.53013(10) 0.0467(6) Uani 1 1 d . . . . .
C32 C 0.3959(2) 0.3020(3) 0.64342(17) 0.0362(9) Uani 1 1 d . . . . .
C33 C 0.4071(3) 0.2975(5) 0.71433(19) 0.0706(16) Uani 1 1 d . . . . .
H18 H 0.434814 0.372207 0.732681 0.106 Uiso 1 1 calc R U . . .
H19 H 0.436185 0.222630 0.730453 0.106 Uiso 1 1 calc R U . . .
H20 H 0.357472 0.294912 0.725641 0.106 Uiso 1 1 calc R U . . .
C34 C 0.3519(3) 0.1913(4) 0.6111(2) 0.0619(14) Uani 1 1 d . . . . .
H21 H 0.302558 0.186529 0.622747 0.093 Uiso 1 1 calc R U . . .
H22 H 0.380534 0.114301 0.623976 0.093 Uiso 1 1 calc R U . . .
H23 H 0.344095 0.201281 0.565488 0.093 Uiso 1 1 calc R U . . .
C35 C 0.4729(2) 0.3117(4) 0.6265(2) 0.0467(11) Uani 1 1 d . . . . .
H24 H 0.467119 0.297479 0.581356 0.070 Uiso 1 1 calc R U . . .
H25 H 0.507168 0.248638 0.649881 0.070 Uiso 1 1 calc R U . . .
H26 H 0.494059 0.395270 0.637277 0.070 Uiso 1 1 calc R U . . .
Sb1 Sb 0.47325(2) 0.16558(2) 0.36082(2) 0.03211(8) Uani 1 1 d . . . . .
Cl1 Cl 0.34591(6) 0.17954(12) 0.30503(5) 0.0562(3) Uani 1 1 d . . . . .
Cl2 Cl 0.60167(5) 0.15643(10) 0.41602(5) 0.0478(3) Uani 1 1 d . . . . .
Cl3 Cl 0.44273(6) 0.29544(11) 0.43966(5) 0.0538(3) Uani 1 1 d . . . . .
Cl4 Cl 0.50138(6) 0.04097(11) 0.27943(5) 0.0520(3) Uani 1 1 d . . . . .
Cl5 Cl 0.44531(7) -0.01192(11) 0.41474(5) 0.0552(3) Uani 1 1 d . . . . .
Cl6 Cl 0.50444(6) 0.34702(10) 0.30930(5) 0.0506(3) 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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C1 N1 O1 111.5(3) . . ?
C1 N1 C32 131.6(3) . . ?
O1 N1 C32 111.7(3) . . ?
N1 O1 B1 109.0(2) . . ?
O1 B1 N2 97.1(3) . . ?
O1 B1 C26 107.8(3) . . ?
N2 B1 C26 111.0(3) . . ?
O1 B1 C20 113.0(3) . . ?
N2 B1 C20 106.2(3) . . ?
C26 B1 C20 119.5(3) . . ?
C5 N2 C1 121.6(3) . . ?
C5 N2 B1 130.1(3) . . ?
C1 N2 B1 108.2(3) . . ?
N1 C1 N2 109.9(3) . . ?
N1 C1 C2 131.4(3) . . ?
N2 C1 C2 118.7(3) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H1 120.4 . . ?
C1 C2 H1 120.4 . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H2 119.3 . . ?
C4 C3 H2 119.3 . . ?
N3 C4 C5 119.7(3) . . ?
N3 C4 C3 123.5(3) . . ?
C5 C4 C3 116.8(3) . . ?
N2 C5 C4 121.7(3) . . ?
N2 C5 H3 119.2 . . ?
C4 C5 H3 119.2 . . ?
C4 N3 C13 122.4(3) . . ?
C4 N3 C6 119.4(3) . . ?
C13 N3 C6 118.1(3) . . ?
C11 C6 C7 120.1(3) . . ?
C11 C6 N3 119.6(3) . . ?
C7 C6 N3 120.2(3) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H4 120.1 . . ?
C6 C7 H4 120.1 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H5 119.9 . . ?
C9 C8 H5 119.9 . . ?
O2 C9 C8 115.0(3) . . ?
O2 C9 C10 124.6(4) . . ?
C8 C9 C10 120.3(3) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H6 120.4 . . ?
C9 C10 H6 120.4 . . ?
C10 C11 C6 120.2(3) . . ?
C10 C11 H7 119.9 . . ?
C6 C11 H7 119.9 . . ?
C9 O2 C12 117.9(3) . . ?
O2 C12 H8 109.5 . . ?
O2 C12 H9 109.5 . . ?
H8 C12 H9 109.5 . . ?
O2 C12 H10 109.5 . . ?
H8 C12 H10 109.5 . . ?
H9 C12 H10 109.5 . . ?
C18 C13 C14 120.4(3) . . ?
C18 C13 N3 118.3(3) . . ?
C14 C13 N3 121.2(3) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H11 120.3 . . ?
C13 C14 H11 120.3 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H12 120.0 . . ?
C16 C15 H12 120.0 . . ?
O3 C16 C17 123.9(4) . . ?
O3 C16 C15 115.2(4) . . ?
C17 C16 C15 120.9(3) . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 H13 120.5 . . ?
C18 C17 H13 120.5 . . ?
C13 C18 C17 120.2(4) . . ?
C13 C18 H14 119.9 . . ?
C17 C18 H14 119.9 . . ?
C16 O3 C19 117.2(4) . . ?
O3 C19 H15 109.5 . . ?
O3 C19 H16 109.5 . . ?
H15 C19 H16 109.5 . . ?
O3 C19 H17 109.5 . . ?
H15 C19 H17 109.5 . . ?
H16 C19 H17 109.5 . . ?
C22 C20 C25 113.4(3) . . ?
C22 C20 B1 121.0(3) . . ?
C25 C20 B1 125.1(3) . . ?
F2 C21 C22 121.2(3) . . ?
F2 C21 C23 120.3(3) . . ?
C22 C21 C23 118.5(3) . . ?
F1 C22 C20 118.9(3) . . ?
F1 C22 C21 115.8(3) . . ?
C20 C22 C21 125.2(3) . . ?
F3 C23 C24 120.9(3) . . ?
F3 C23 C21 120.1(4) . . ?
C24 C23 C21 119.1(3) . . ?
F4 C24 C25 120.1(3) . . ?
F4 C24 C23 119.8(3) . . ?
C25 C24 C23 120.1(3) . . ?
F5 C25 C24 115.7(3) . . ?
F5 C25 C20 120.7(3) . . ?
C24 C25 C20 123.6(3) . . ?
C27 C26 C31 114.1(3) . . ?
C27 C26 B1 127.1(3) . . ?
C31 C26 B1 118.7(3) . . ?
F6 C27 C26 120.8(3) . . ?
F6 C27 C28 116.3(3) . . ?
C26 C27 C28 122.9(3) . . ?
F7 C28 C29 119.4(3) . . ?
F7 C28 C27 120.8(4) . . ?
C29 C28 C27 119.8(3) . . ?
F8 C29 C28 120.4(4) . . ?
F8 C29 C30 120.0(4) . . ?
C28 C29 C30 119.5(4) . . ?
F9 C30 C31 121.3(4) . . ?
F9 C30 C29 119.5(4) . . ?
C31 C30 C29 119.2(4) . . ?
F10 C31 C30 116.0(3) . . ?
F10 C31 C26 119.6(3) . . ?
C30 C31 C26 124.4(4) . . ?
N1 C32 C34 106.9(3) . . ?
N1 C32 C35 110.2(3) . . ?
C34 C32 C35 110.8(3) . . ?
N1 C32 C33 106.8(3) . . ?
C34 C32 C33 113.0(4) . . ?
C35 C32 C33 109.1(4) . . ?
C32 C33 H18 109.5 . . ?
C32 C33 H19 109.5 . . ?
H18 C33 H19 109.5 . . ?
C32 C33 H20 109.5 . . ?
H18 C33 H20 109.5 . . ?
H19 C33 H20 109.5 . . ?
C32 C34 H21 109.5 . . ?
C32 C34 H22 109.5 . . ?
H21 C34 H22 109.5 . . ?
C32 C34 H23 109.5 . . ?
H21 C34 H23 109.5 . . ?
H22 C34 H23 109.5 . . ?
C32 C35 H24 109.5 . . ?
C32 C35 H25 109.5 . . ?
H24 C35 H25 109.5 . . ?
C32 C35 H26 109.5 . . ?
H24 C35 H26 109.5 . . ?
H25 C35 H26 109.5 . . ?
Cl5 Sb1 Cl1 91.05(4) . . ?
Cl5 Sb1 Cl4 91.53(4) . . ?
Cl1 Sb1 Cl4 89.58(4) . . ?
Cl5 Sb1 Cl2 90.29(4) . . ?
Cl1 Sb1 Cl2 178.63(5) . . ?
Cl4 Sb1 Cl2 90.69(4) . . ?
Cl5 Sb1 Cl3 89.97(4) . . ?
Cl1 Sb1 Cl3 89.03(4) . . ?
Cl4 Sb1 Cl3 177.97(4) . . ?
Cl2 Sb1 Cl3 90.66(4) . . ?
Cl5 Sb1 Cl6 178.12(4) . . ?
Cl1 Sb1 Cl6 90.51(4) . . ?
Cl4 Sb1 Cl6 89.54(4) . . ?
Cl2 Sb1 Cl6 88.15(4) . . ?
Cl3 Sb1 Cl6 89.00(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
N1 C1 1.339(4) . ?
N1 O1 1.389(4) . ?
N1 C32 1.507(4) . ?
O1 B1 1.494(4) . ?
B1 N2 1.595(5) . ?
B1 C26 1.617(5) . ?
B1 C20 1.626(5) . ?
N2 C5 1.317(4) . ?
N2 C1 1.370(4) . ?
C1 C2 1.408(5) . ?
C2 C3 1.342(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.412(5) . ?
C3 H2 0.9500 . ?
C4 N3 1.378(4) . ?
C4 C5 1.392(5) . ?
C5 H3 0.9500 . ?
N3 C13 1.422(4) . ?
N3 C6 1.427(4) . ?
C6 C11 1.388(5) . ?
C6 C7 1.388(5) . ?
C7 C8 1.362(5) . ?
C7 H4 0.9500 . ?
C8 C9 1.387(5) . ?
C8 H5 0.9500 . ?
C9 O2 1.350(4) . ?
C9 C10 1.389(5) . ?
C10 C11 1.372(5) . ?
C10 H6 0.9500 . ?
C11 H7 0.9500 . ?
O2 C12 1.418(5) . ?
C12 H8 0.9800 . ?
C12 H9 0.9800 . ?
C12 H10 0.9800 . ?
C13 C18 1.380(5) . ?
C13 C14 1.390(5) . ?
C14 C15 1.375(5) . ?
C14 H11 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H12 0.9500 . ?
C16 O3 1.350(4) . ?
C16 C17 1.378(5) . ?
C17 C18 1.385(5) . ?
C17 H13 0.9500 . ?
C18 H14 0.9500 . ?
O3 C19 1.428(6) . ?
C19 H15 0.9800 . ?
C19 H16 0.9800 . ?
C19 H17 0.9800 . ?
C20 C22 1.374(5) . ?
C20 C25 1.390(5) . ?
C21 F2 1.342(4) . ?
C21 C22 1.374(5) . ?
C21 C23 1.374(5) . ?
C22 F1 1.370(4) . ?
C23 F3 1.337(4) . ?
C23 C24 1.371(5) . ?
C24 F4 1.341(4) . ?
C24 C25 1.367(5) . ?
C25 F5 1.349(4) . ?
C26 C27 1.388(5) . ?
C26 C31 1.390(5) . ?
C27 F6 1.339(4) . ?
C27 C28 1.390(5) . ?
C28 F7 1.338(4) . ?
C28 C29 1.365(5) . ?
C29 F8 1.334(4) . ?
C29 C30 1.370(6) . ?
C30 F9 1.335(4) . ?
C30 C31 1.369(5) . ?
C31 F10 1.353(4) . ?
C32 C34 1.512(6) . ?
C32 C35 1.517(5) . ?
C32 C33 1.518(5) . ?
C33 H18 0.9800 . ?
C33 H19 0.9800 . ?
C33 H20 0.9800 . ?
C34 H21 0.9800 . ?
C34 H22 0.9800 . ?
C34 H23 0.9800 . ?
C35 H24 0.9800 . ?
C35 H25 0.9800 . ?
C35 H26 0.9800 . ?
Sb1 Cl5 2.3458(12) . ?
Sb1 Cl1 2.3585(10) . ?
Sb1 Cl4 2.3636(10) . ?
Sb1 Cl2 2.3689(10) . ?
Sb1 Cl3 2.3689(10) . ?
Sb1 Cl6 2.3713(11) . ?
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
C1 N1 O1 B1 -17.2(3) . . . . ?
C32 N1 O1 B1 -174.9(3) . . . . ?
N1 O1 B1 N2 20.0(3) . . . . ?
N1 O1 B1 C26 134.9(3) . . . . ?
N1 O1 B1 C20 -90.9(3) . . . . ?
O1 B1 N2 C5 165.0(3) . . . . ?
C26 B1 N2 C5 52.7(5) . . . . ?
C20 B1 N2 C5 -78.6(4) . . . . ?
O1 B1 N2 C1 -17.7(3) . . . . ?
C26 B1 N2 C1 -130.0(3) . . . . ?
C20 B1 N2 C1 98.8(3) . . . . ?
O1 N1 C1 N2 4.3(4) . . . . ?
C32 N1 C1 N2 156.2(3) . . . . ?
O1 N1 C1 C2 -176.9(3) . . . . ?
C32 N1 C1 C2 -25.1(6) . . . . ?
C5 N2 C1 N1 -173.0(3) . . . . ?
B1 N2 C1 N1 9.4(4) . . . . ?
C5 N2 C1 C2 8.1(5) . . . . ?
B1 N2 C1 C2 -169.5(3) . . . . ?
N1 C1 C2 C3 175.1(4) . . . . ?
N2 C1 C2 C3 -6.3(5) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 N3 -178.3(3) . . . . ?
C2 C3 C4 C5 3.6(5) . . . . ?
C1 N2 C5 C4 -3.9(5) . . . . ?
B1 N2 C5 C4 173.1(3) . . . . ?
N3 C4 C5 N2 179.9(3) . . . . ?
C3 C4 C5 N2 -1.9(5) . . . . ?
C5 C4 N3 C13 -156.3(3) . . . . ?
C3 C4 N3 C13 25.6(5) . . . . ?
C5 C4 N3 C6 21.1(5) . . . . ?
C3 C4 N3 C6 -156.9(3) . . . . ?
C4 N3 C6 C11 -124.6(4) . . . . ?
C13 N3 C6 C11 53.0(5) . . . . ?
C4 N3 C6 C7 53.2(5) . . . . ?
C13 N3 C6 C7 -129.2(4) . . . . ?
C11 C6 C7 C8 2.1(6) . . . . ?
N3 C6 C7 C8 -175.7(3) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 O2 178.3(4) . . . . ?
C7 C8 C9 C10 -2.4(6) . . . . ?
O2 C9 C10 C11 -179.4(4) . . . . ?
C8 C9 C10 C11 1.4(6) . . . . ?
C9 C10 C11 C6 1.3(6) . . . . ?
C7 C6 C11 C10 -3.1(6) . . . . ?
N3 C6 C11 C10 174.7(3) . . . . ?
C8 C9 O2 C12 -178.1(4) . . . . ?
C10 C9 O2 C12 2.7(6) . . . . ?
C4 N3 C13 C18 -141.9(3) . . . . ?
C6 N3 C13 C18 40.6(4) . . . . ?
C4 N3 C13 C14 40.4(5) . . . . ?
C6 N3 C13 C14 -137.1(3) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
N3 C13 C14 C15 177.7(3) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 O3 -179.8(3) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
O3 C16 C17 C18 179.4(3) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C14 C13 C18 C17 -0.5(5) . . . . ?
N3 C13 C18 C17 -178.1(3) . . . . ?
C16 C17 C18 C13 0.4(5) . . . . ?
C17 C16 O3 C19 -2.4(6) . . . . ?
C15 C16 O3 C19 177.1(4) . . . . ?
O1 B1 C20 C22 170.4(3) . . . . ?
N2 B1 C20 C22 65.2(4) . . . . ?
C26 B1 C20 C22 -61.1(4) . . . . ?
O1 B1 C20 C25 -1.3(5) . . . . ?
N2 B1 C20 C25 -106.5(4) . . . . ?
C26 B1 C20 C25 127.1(4) . . . . ?
C25 C20 C22 F1 -179.4(3) . . . . ?
B1 C20 C22 F1 7.9(5) . . . . ?
C25 C20 C22 C21 2.0(5) . . . . ?
B1 C20 C22 C21 -170.7(3) . . . . ?
F2 C21 C22 F1 -0.6(5) . . . . ?
C23 C21 C22 F1 179.3(3) . . . . ?
F2 C21 C22 C20 178.1(3) . . . . ?
C23 C21 C22 C20 -2.0(5) . . . . ?
F2 C21 C23 F3 -1.0(5) . . . . ?
C22 C21 C23 F3 179.2(3) . . . . ?
F2 C21 C23 C24 179.9(3) . . . . ?
C22 C21 C23 C24 0.0(5) . . . . ?
F3 C23 C24 F4 0.0(5) . . . . ?
C21 C23 C24 F4 179.1(3) . . . . ?
F3 C23 C24 C25 -177.3(3) . . . . ?
C21 C23 C24 C25 1.9(5) . . . . ?
F4 C24 C25 F5 1.6(5) . . . . ?
C23 C24 C25 F5 178.9(3) . . . . ?
F4 C24 C25 C20 -179.2(3) . . . . ?
C23 C24 C25 C20 -2.0(6) . . . . ?
C22 C20 C25 F5 179.2(3) . . . . ?
B1 C20 C25 F5 -8.5(5) . . . . ?
C22 C20 C25 C24 0.1(5) . . . . ?
B1 C20 C25 C24 172.4(3) . . . . ?
O1 B1 C26 C27 121.6(4) . . . . ?
N2 B1 C26 C27 -133.2(3) . . . . ?
C20 B1 C26 C27 -9.2(5) . . . . ?
O1 B1 C26 C31 -55.1(4) . . . . ?
N2 B1 C26 C31 50.1(4) . . . . ?
C20 B1 C26 C31 174.1(3) . . . . ?
C31 C26 C27 F6 -179.9(3) . . . . ?
B1 C26 C27 F6 3.3(5) . . . . ?
C31 C26 C27 C28 0.3(5) . . . . ?
B1 C26 C27 C28 -176.5(3) . . . . ?
F6 C27 C28 F7 1.3(5) . . . . ?
C26 C27 C28 F7 -178.9(3) . . . . ?
F6 C27 C28 C29 179.4(3) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
F7 C28 C29 F8 1.5(5) . . . . ?
C27 C28 C29 F8 -176.6(3) . . . . ?
F7 C28 C29 C30 178.5(3) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
F8 C29 C30 F9 -2.3(6) . . . . ?
C28 C29 C30 F9 -179.3(3) . . . . ?
F8 C29 C30 C31 177.4(3) . . . . ?
C28 C29 C30 C31 0.4(6) . . . . ?
F9 C30 C31 F10 -0.2(6) . . . . ?
C29 C30 C31 F10 -179.9(3) . . . . ?
F9 C30 C31 C26 178.8(3) . . . . ?
C29 C30 C31 C26 -0.9(6) . . . . ?
C27 C26 C31 F10 179.5(3) . . . . ?
B1 C26 C31 F10 -3.4(5) . . . . ?
C27 C26 C31 C30 0.6(6) . . . . ?
B1 C26 C31 C30 177.7(4) . . . . ?
C1 N1 C32 C34 -83.5(5) . . . . ?
O1 N1 C32 C34 68.3(4) . . . . ?
C1 N1 C32 C35 37.0(5) . . . . ?
O1 N1 C32 C35 -171.2(3) . . . . ?
C1 N1 C32 C33 155.3(4) . . . . ?
O1 N1 C32 C33 -52.9(4) . . . . ?
