# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kta
_database_code_depnum_ccdc_archive 'CCDC 2084878'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.01 svn.r985b505f for OlexSys, GUI svn.r6225)
;
_chemical_formula_moiety         'C6 H12 B10 Br N O2'
_chemical_formula_sum            'C6 H12 B10 Br N O2'
_chemical_formula_weight         318.314
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.1932000070810318
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.955699920654297
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21559999883174896
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000825971365
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.529000282287598
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.2508000135421753
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.8948(14)
_cell_length_b                   9.0438(10)
_cell_length_c                   22.866(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.708(5)
_cell_angle_gamma                90
_cell_volume                     2752.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.615
_cell_measurement_theta_min      2.437
_exptl_absorpt_coefficient_mu    2.973
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1246.739
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52755
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.55
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -17
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -11
_reflns_number_gt                4617
_reflns_number_total             5407
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.2972
_refine_diff_density_min         -0.4542
_refine_diff_density_rms         0.0787
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             13.1780
_refine_ls_extinction_coef       0.00089(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.0373
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+1.2817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0638
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
;
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_refinement_flags_posn
Br20 Br 0.485860(18) 0.34665(2) 0.451887(9) 0.03034(8) Uani 1.000000 .
Br1 Br 0.939374(16) 0.29674(3) 0.466930(9) 0.02962(8) Uani 1.000000 .
O18A O 0.31923(10) 0.40325(16) 0.32165(6) 0.0214(3) Uani 1.000000 .
O18B O 1.08131(10) 0.41194(16) 0.28151(6) 0.0240(3) Uani 1.000000 .
O19B O 0.80202(10) 0.24066(15) 0.32919(6) 0.0210(3) Uani 1.000000 .
N13A N 0.42329(11) 0.31242(16) 0.26566(7) 0.0138(3) Uani 1.000000 .
O19A O 0.56860(10) 0.21803(16) 0.24750(6) 0.0219(3) Uani 1.000000 .
N13B N 0.92488(11) 0.32277(16) 0.28538(7) 0.0142(3) Uani 1.000000 .
C8A C 0.23375(14) 0.3562(2) 0.18562(9) 0.0142(4) Uani 1.000000 .
H8A H 0.2069(16) 0.327(2) 0.2181(10) 0.0170(5) Uiso 1.000000 R
C7A C 0.28360(14) 0.2220(2) 0.15522(9) 0.0159(4) Uani 1.000000 .
H7A H 0.2823(15) 0.126(2) 0.1739(10) 0.0191(5) Uiso 1.000000 R
C4B C 0.79795(13) 0.4272(2) 0.17394(9) 0.0140(4) Uani 1.000000 .
H4B H 0.7933(15) 0.518(2) 0.1955(9) 0.0168(5) Uiso 1.000000 R
C15B C 1.04620(15) 0.3772(2) 0.37890(9) 0.0186(4) Uani 1.000000 .
H15B H 1.1088(16) 0.409(2) 0.4063(10) 0.0223(5) Uiso 1.000000 R
C15A C 0.48874(15) 0.3157(2) 0.37207(9) 0.0169(4) Uani 1.000000 .
C16B C 0.96512(14) 0.3269(2) 0.39226(9) 0.0175(4) Uani 1.000000 .
C17B C 0.88465(14) 0.2895(2) 0.33380(9) 0.0159(4) Uani 1.000000 .
C17A C 0.52389(14) 0.2599(2) 0.28279(9) 0.0152(4) Uani 1.000000 .
C9B C 0.74512(14) 0.2813(2) 0.19405(9) 0.0152(4) Uani 1.000000 .
H9B H 0.7112(16) 0.296(2) 0.2238(10) 0.0182(5) Uiso 1.000000 R
C14B C 1.02516(14) 0.3761(2) 0.31075(9) 0.0169(4) Uani 1.000000 .
C14A C 0.39781(14) 0.3509(2) 0.31930(9) 0.0160(4) Uani 1.000000 .
B3A B 0.36293(15) 0.3520(2) 0.20250(10) 0.0130(4) Uani 1.000000 .
C16A C 0.56235(15) 0.2650(2) 0.35105(9) 0.0173(4) Uani 1.000000 .
H16A H 0.6290(17) 0.238(2) 0.3730(10) 0.0207(5) Uiso 1.000000 R
B1A B 0.39026(16) 0.4801(2) 0.15041(10) 0.0149(4) Uani 1.000000 .
H1A H 0.4594(15) 0.536(2) 0.1637(9) 0.0179(5) Uiso 1.000000 R
B6B B 0.86293(18) 0.2629(3) 0.09083(11) 0.0208(5) Uani 1.000000 .
H6B H 0.9068(16) 0.260(2) 0.0561(10) 0.0249(6) Uiso 1.000000 R
B10B B 0.68752(17) 0.3637(2) 0.12392(10) 0.0177(5) Uani 1.000000 .
H10B H 0.6198(15) 0.434(2) 0.1189(9) 0.0213(5) Uiso 1.000000 R
B3B B 0.87477(15) 0.2919(2) 0.21958(10) 0.0138(4) Uani 1.000000 .
B12B B 0.69644(17) 0.1666(2) 0.13344(11) 0.0186(5) Uani 1.000000 .
H12B H 0.6273(16) 0.108(2) 0.1307(10) 0.0224(6) Uiso 1.000000 R
B11B B 0.72790(17) 0.2531(3) 0.07072(11) 0.0196(5) Uani 1.000000 .
H11B H 0.6817(16) 0.243(2) 0.0234(10) 0.0235(6) Uiso 1.000000 R
B8B B 0.81077(17) 0.1217(2) 0.19129(11) 0.0178(5) Uani 1.000000 .
H8B H 0.8120(15) 0.035(2) 0.2253(10) 0.0214(6) Uiso 1.000000 R
B6A B 0.32939(16) 0.4172(3) 0.07408(10) 0.0177(5) Uani 1.000000 .
H6A H 0.3626(15) 0.435(2) 0.0371(9) 0.0213(5) Uiso 1.000000 R
B4A B 0.29434(16) 0.5226(2) 0.18547(10) 0.0145(4) Uani 1.000000 .
H4A H 0.2979(15) 0.600(2) 0.2231(9) 0.0174(5) Uiso 1.000000 R
B11A B 0.26334(17) 0.2485(3) 0.07856(10) 0.0195(5) Uani 1.000000 .
H11A H 0.2534(16) 0.152(2) 0.0493(10) 0.0234(6) Uiso 1.000000 R
B2A B 0.38312(16) 0.2852(2) 0.13285(10) 0.0160(4) Uani 1.000000 .
H2A H 0.4437(16) 0.214(2) 0.1332(10) 0.0191(5) Uiso 1.000000 R
B5B B 0.79081(16) 0.4230(3) 0.09819(10) 0.0179(5) Uani 1.000000 .
H5B H 0.7854(15) 0.529(2) 0.0746(9) 0.0215(6) Uiso 1.000000 R
B9A B 0.17534(16) 0.4841(2) 0.13173(10) 0.0176(5) Uani 1.000000 .
H9A H 0.1113(15) 0.539(2) 0.1370(9) 0.0211(5) Uiso 1.000000 R
B5A B 0.27392(17) 0.5632(2) 0.10631(10) 0.0177(5) Uani 1.000000 .
H5A H 0.2670(16) 0.674(2) 0.0898(10) 0.0212(5) Uiso 1.000000 R
B2B B 0.91422(17) 0.1822(2) 0.16564(11) 0.0180(5) Uani 1.000000 .
H2B H 0.9853(16) 0.130(2) 0.1797(10) 0.0217(6) Uiso 1.000000 R
B7B B 0.80338(17) 0.1038(3) 0.11202(11) 0.0204(5) Uani 1.000000 .
H7B H 0.8051(16) -0.007(2) 0.0924(10) 0.0245(6) Uiso 1.000000 R
B10A B 0.19545(17) 0.4198(3) 0.06226(11) 0.0193(5) Uani 1.000000 .
H10A H 0.1415(16) 0.437(2) 0.0201(10) 0.0231(6) Uiso 1.000000 R
B1B B 0.90529(16) 0.3803(2) 0.15668(10) 0.0149(4) Uani 1.000000 .
H1B H 0.9648(15) 0.455(2) 0.1666(9) 0.0179(5) Uiso 1.000000 R
B12A B 0.16766(17) 0.2902(3) 0.11366(11) 0.0190(5) Uani 1.000000 .
H12A H 0.1047(16) 0.219(2) 0.1102(10) 0.0228(6) Uiso 1.000000 R


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
Br20 C15A 1.858(2) . ?
Br1 C16B 1.863(2) . ?
O18A C14A 1.205(2) . ?
O18B C14B 1.209(2) . ?
O19B C17B 1.206(2) . ?
N13A C17A 1.421(2) . ?
N13A C14A 1.414(2) . ?
N13A B3A 1.490(3) . ?
O19A C17A 1.212(2) . ?
N13B C17B 1.409(2) . ?
N13B C14B 1.430(2) . ?
N13B B3B 1.491(3) . ?
C8A H8A 0.96(2) . ?
C8A C7A 1.647(3) . ?
C8A B3A 1.724(3) . ?
C8A B4A 1.725(3) . ?
C8A B9A 1.715(3) . ?
C8A B12A 1.743(3) . ?
C7A H7A 0.97(2) . ?
C7A B3A 1.756(3) . ?
C7A B11A 1.710(3) . ?
C7A B2A 1.705(3) . ?
C7A B12A 1.732(3) . ?
C4B H4B 0.97(2) . ?
C4B C9B 1.639(3) . ?
C4B B10B 1.727(3) . ?
C4B B3B 1.756(3) . ?
C4B B5B 1.707(3) . ?
C4B B1B 1.703(3) . ?
C15B H15B 0.96(2) . ?
C15B C16B 1.329(3) . ?
C15B C14B 1.501(3) . ?
C15A C14A 1.509(3) . ?
C15A C16A 1.330(3) . ?
C16B C17B 1.514(3) . ?
C17A C16A 1.498(3) . ?
C9B H9B 0.94(2) . ?
C9B B10B 1.741(3) . ?
C9B B3B 1.729(3) . ?
C9B B12B 1.708(3) . ?
C9B B8B 1.719(3) . ?
B3A B1A 1.779(3) . ?
B3A B4A 1.796(3) . ?
B3A B2A 1.799(3) . ?
C16A H16A 0.95(2) . ?
B1A H1A 1.05(2) . ?
B1A B6A 1.799(3) . ?
B1A B4A 1.784(3) . ?
B1A B2A 1.805(3) . ?
B1A B5A 1.805(3) . ?
B6B H6B 1.13(2) . ?
B6B B11B 1.801(3) . ?
B6B B5B 1.796(3) . ?
B6B B2B 1.807(3) . ?
B6B B7B 1.794(3) . ?
B6B B1B 1.798(3) . ?
B10B H10B 1.12(2) . ?
B10B B12B 1.796(3) . ?
B10B B11B 1.785(3) . ?
B10B B5B 1.783(3) . ?
B3B B8B 1.803(3) . ?
B3B B2B 1.788(3) . ?
B3B B1B 1.799(3) . ?
B12B H12B 1.08(2) . ?
B12B B11B 1.795(3) . ?
B12B B8B 1.797(3) . ?
B12B B7B 1.786(3) . ?
B11B H11B 1.09(2) . ?
B11B B5B 1.790(3) . ?
B11B B7B 1.802(3) . ?
B8B H8B 1.10(2) . ?
B8B B2B 1.787(3) . ?
B8B B7B 1.793(3) . ?
B6A H6A 1.09(2) . ?
B6A B11A 1.798(3) . ?
B6A B2A 1.792(3) . ?
B6A B5A 1.791(3) . ?
B6A B10A 1.802(3) . ?
B4A H4A 1.10(2) . ?
B4A B9A 1.788(3) . ?
B4A B5A 1.788(3) . ?
B11A H11A 1.09(2) . ?
B11A B2A 1.798(3) . ?
B11A B10A 1.796(3) . ?
B11A B12A 1.780(3) . ?
B2A H2A 1.06(2) . ?
B5B H5B 1.09(2) . ?
B5B B1B 1.801(3) . ?
B9A H9A 1.06(2) . ?
B9A B5A 1.784(3) . ?
B9A B10A 1.788(3) . ?
B9A B12A 1.798(3) . ?
B5A H5A 1.06(2) . ?
B5A B10A 1.804(3) . ?
B2B H2B 1.06(2) . ?
B2B B7B 1.814(3) . ?
B2B B1B 1.803(3) . ?
B7B H7B 1.10(2) . ?
B10A H10A 1.05(2) . ?
B10A B12A 1.779(3) . ?
B1B H1B 1.04(2) . ?
B12A H12A 1.07(2) . ?

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
C14A N13A C17A 108.35(15) . . ?
B3A N13A C17A 125.64(15) . . ?
B3A N13A C14A 124.74(15) . . ?
C14B N13B C17B 108.29(15) . . ?
B3B N13B C17B 125.25(15) . . ?
B3B N13B C14B 126.16(16) . . ?
C7A C8A H8A 115.5(12) . . ?
B3A C8A H8A 115.6(13) . . ?
B3A C8A C7A 62.71(11) . . ?
B4A C8A H8A 122.6(12) . . ?
B4A C8A C7A 112.17(14) . . ?
B4A C8A B3A 62.76(11) . . ?
B9A C8A H8A 122.1(12) . . ?
B9A C8A C7A 111.31(15) . . ?
B9A C8A B3A 115.00(15) . . ?
B9A C8A B4A 62.63(12) . . ?
B12A C8A H8A 114.9(12) . . ?
B12A C8A C7A 61.35(12) . . ?
B12A C8A B3A 115.83(15) . . ?
B12A C8A B4A 114.95(15) . . ?
B12A C8A B9A 62.66(12) . . ?
H7A C7A C8A 114.2(12) . . ?
B3A C7A C8A 60.80(11) . . ?
B3A C7A H7A 114.5(12) . . ?
B11A C7A C8A 111.35(15) . . ?
B11A C7A H7A 124.0(13) . . ?
B11A C7A B3A 115.24(15) . . ?
B2A C7A C8A 110.82(14) . . ?
B2A C7A H7A 123.5(12) . . ?
B2A C7A B3A 62.64(12) . . ?
B2A C7A B11A 63.53(13) . . ?
B12A C7A C8A 62.06(12) . . ?
B12A C7A H7A 115.4(12) . . ?
B12A C7A B3A 114.82(15) . . ?
B12A C7A B11A 62.26(13) . . ?
B12A C7A B2A 115.01(15) . . ?
C9B C4B H4B 116.1(12) . . ?
B10B C4B H4B 116.2(12) . . ?
B10B C4B C9B 62.22(12) . . ?
B3B C4B H4B 114.0(12) . . ?
B3B C4B C9B 61.14(11) . . ?
B3B C4B B10B 115.77(14) . . ?
B5B C4B H4B 122.7(12) . . ?
B5B C4B C9B 111.53(15) . . ?
B5B C4B B10B 62.56(12) . . ?
B5B C4B B3B 115.84(15) . . ?
B1B C4B H4B 121.3(12) . . ?
B1B C4B C9B 110.95(14) . . ?
B1B C4B B10B 115.75(15) . . ?
B1B C4B B3B 62.68(12) . . ?
B1B C4B B5B 63.79(12) . . ?
C16B C15B H15B 128.5(13) . . ?
C14B C15B H15B 123.3(13) . . ?
C14B C15B C16B 108.14(17) . . ?
C14A C15A Br20 120.28(14) . . ?
C16A C15A Br20 129.99(16) . . ?
C16A C15A C14A 109.73(17) . . ?
C15B C16B Br1 131.27(16) . . ?
C17B C16B Br1 119.26(14) . . ?
C17B C16B C15B 109.47(17) . . ?
N13B C17B O19B 126.33(18) . . ?
C16B C17B O19B 127.01(18) . . ?
C16B C17B N13B 106.66(15) . . ?
O19A C17A N13A 124.95(17) . . ?
C16A C17A N13A 107.75(16) . . ?
C16A C17A O19A 127.30(18) . . ?
H9B C9B C4B 116.5(13) . . ?
B10B C9B C4B 61.38(12) . . ?
B10B C9B H9B 114.3(13) . . ?
B3B C9B C4B 62.79(11) . . ?
B3B C9B H9B 115.9(13) . . ?
B3B C9B B10B 116.46(15) . . ?
B12B C9B C4B 111.48(15) . . ?
B12B C9B H9B 120.6(13) . . ?
B12B C9B B10B 62.78(13) . . ?
B12B C9B B3B 116.03(15) . . ?
B8B C9B C4B 112.38(14) . . ?
B8B C9B H9B 121.8(13) . . ?
B8B C9B B10B 115.73(15) . . ?
B8B C9B B3B 63.05(12) . . ?
B8B C9B B12B 63.27(13) . . ?
N13B C14B O18B 125.07(18) . . ?
C15B C14B O18B 127.49(18) . . ?
C15B C14B N13B 107.44(16) . . ?
N13A C14A O18A 126.24(18) . . ?
C15A C14A O18A 127.44(18) . . ?
C15A C14A N13A 106.31(15) . . ?
C8A B3A N13A 118.80(15) . . ?
C7A B3A N13A 120.96(15) . . ?
C7A B3A C8A 56.49(11) . . ?
B1A B3A N13A 129.52(16) . . ?
B1A B3A C8A 104.17(14) . . ?
B1A B3A C7A 103.95(15) . . ?
B4A B3A N13A 122.16(16) . . ?
B4A B3A C8A 58.64(11) . . ?
B4A B3A C7A 104.00(14) . . ?
B4A B3A B1A 59.85(12) . . ?
B2A B3A N13A 126.11(16) . . ?
B2A B3A C8A 103.08(14) . . ?
B2A B3A C7A 57.30(11) . . ?
B2A B3A B1A 60.57(12) . . ?
B2A B3A B4A 107.75(15) . . ?
C17A C16A C15A 107.83(17) . . ?
H16A C16A C15A 129.1(13) . . ?
H16A C16A C17A 123.0(13) . . ?
H1A B1A B3A 118.3(11) . . ?
B6A B1A B3A 108.19(15) . . ?
B6A B1A H1A 124.6(11) . . ?
B4A B1A B3A 60.55(11) . . ?
B4A B1A H1A 120.4(11) . . ?
B4A B1A B6A 107.50(15) . . ?
B2A B1A B3A 60.27(11) . . ?
B2A B1A H1A 121.4(11) . . ?
B2A B1A B6A 59.64(12) . . ?
B2A B1A B4A 108.06(14) . . ?
B5A B1A B3A 108.40(14) . . ?
B5A B1A H1A 124.0(11) . . ?
B5A B1A B6A 59.59(12) . . ?
B5A B1A B4A 59.76(12) . . ?
B5A B1A B2A 107.40(15) . . ?
B11B B6B H6B 123.5(11) . . ?
B5B B6B H6B 120.6(11) . . ?
B5B B6B B11B 59.67(12) . . ?
B2B B6B H6B 120.7(11) . . ?
B2B B6B B11B 108.69(16) . . ?
B2B B6B B5B 108.40(15) . . ?
B7B B6B H6B 123.8(11) . . ?
B7B B6B B11B 60.15(13) . . ?
B7B B6B B5B 107.95(16) . . ?
B7B B6B B2B 60.51(13) . . ?
B1B B6B H6B 119.1(11) . . ?
B1B B6B B11B 108.00(15) . . ?
B1B B6B B5B 60.16(12) . . ?
B1B B6B B2B 60.03(12) . . ?
B1B B6B B7B 108.23(16) . . ?
C9B B10B C4B 56.40(11) . . ?
H10B B10B C4B 116.1(11) . . ?
H10B B10B C9B 119.4(11) . . ?
B12B B10B C4B 103.44(15) . . ?
B12B B10B C9B 57.72(12) . . ?
B12B B10B H10B 127.4(11) . . ?
B11B B10B C4B 104.12(15) . . ?
B11B B10B C9B 103.68(15) . . ?
B11B B10B H10B 132.2(11) . . ?
B11B B10B B12B 60.14(13) . . ?
B5B B10B C4B 58.16(12) . . ?
B5B B10B C9B 103.43(15) . . ?
B5B B10B H10B 121.9(11) . . ?
B5B B10B B12B 107.72(16) . . ?
B5B B10B B11B 60.20(13) . . ?
C4B B3B N13B 119.81(15) . . ?
C9B B3B N13B 119.33(16) . . ?
C9B B3B C4B 56.08(11) . . ?
B8B B3B N13B 124.11(16) . . ?
B8B B3B C4B 103.23(14) . . ?
B8B B3B C9B 58.19(11) . . ?
B2B B3B N13B 130.77(16) . . ?
B2B B3B C4B 103.36(15) . . ?
B2B B3B C9B 103.45(15) . . ?
B2B B3B B8B 59.71(12) . . ?
B1B B3B N13B 125.06(16) . . ?
B1B B3B C4B 57.21(11) . . ?
B1B B3B C9B 102.53(15) . . ?
B1B B3B B8B 107.32(15) . . ?
B1B B3B B2B 60.35(12) . . ?
B10B B12B C9B 59.51(12) . . ?
H12B B12B C9B 118.7(11) . . ?
H12B B12B B10B 116.6(11) . . ?
B11B B12B C9B 104.65(15) . . ?
B11B B12B B10B 59.63(13) . . ?
B11B B12B H12B 125.7(11) . . ?
B8B B12B C9B 58.66(12) . . ?
B8B B12B B10B 109.21(15) . . ?
B8B B12B H12B 120.9(11) . . ?
B8B B12B B11B 108.66(16) . . ?
B7B B12B C9B 104.43(15) . . ?
B7B B12B B10B 108.43(16) . . ?
B7B B12B H12B 128.6(11) . . ?
B7B B12B B11B 60.43(13) . . ?
B7B B12B B8B 60.06(13) . . ?
B10B B11B B6B 107.88(16) . . ?
B12B B11B B6B 107.00(16) . . ?
B12B B11B B10B 60.23(12) . . ?
H11B B11B B6B 122.0(11) . . ?
H11B B11B B10B 120.7(11) . . ?
H11B B11B B12B 123.2(11) . . ?
B5B B11B B6B 60.04(12) . . ?
B5B B11B B10B 59.83(12) . . ?
B5B B11B B12B 107.49(16) . . ?
B5B B11B H11B 120.4(11) . . ?
B7B B11B B6B 59.74(13) . . ?
B7B B11B B10B 108.20(16) . . ?
B7B B11B B12B 59.54(13) . . ?
B7B B11B H11B 123.2(11) . . ?
B7B B11B B5B 107.91(16) . . ?
B3B B8B C9B 58.76(11) . . ?
B12B B8B C9B 58.07(12) . . ?
B12B B8B B3B 108.15(15) . . ?
H8B B8B C9B 118.3(11) . . ?
H8B B8B B3B 116.7(11) . . ?
H8B B8B B12B 120.8(11) . . ?
B2B B8B C9B 103.89(15) . . ?
B2B B8B B3B 59.72(12) . . ?
B2B B8B B12B 108.25(16) . . ?
B2B B8B H8B 126.8(11) . . ?
B7B B8B C9B 103.66(15) . . ?
B7B B8B B3B 108.58(15) . . ?
B7B B8B B12B 59.65(13) . . ?
B7B B8B H8B 129.4(11) . . ?
B7B B8B B2B 60.90(13) . . ?
H6A B6A B1A 121.6(11) . . ?
B11A B6A B1A 108.57(15) . . ?
B11A B6A H6A 120.4(11) . . ?
B2A B6A B1A 60.33(12) . . ?
B2A B6A H6A 120.1(11) . . ?
B2A B6A B11A 60.10(12) . . ?
B5A B6A B1A 60.36(12) . . ?
B5A B6A H6A 123.0(11) . . ?
B5A B6A B11A 108.35(15) . . ?
B5A B6A B2A 108.56(15) . . ?
B10A B6A B1A 108.58(15) . . ?
B10A B6A H6A 122.2(11) . . ?
B10A B6A B11A 59.84(12) . . ?
B10A B6A B2A 108.10(15) . . ?
B10A B6A B5A 60.27(12) . . ?
B3A B4A C8A 58.60(11) . . ?
B1A B4A C8A 103.95(14) . . ?
B1A B4A B3A 59.60(11) . . ?
H4A B4A C8A 117.7(11) . . ?
H4A B4A B3A 118.3(11) . . ?
H4A B4A B1A 128.2(10) . . ?
B9A B4A C8A 58.41(11) . . ?
B9A B4A B3A 108.05(15) . . ?
B9A B4A B1A 108.18(15) . . ?
B9A B4A H4A 119.1(10) . . ?
B5A B4A C8A 104.21(15) . . ?
B5A B4A B3A 108.39(15) . . ?
B5A B4A B1A 60.70(12) . . ?
B5A B4A H4A 128.5(11) . . ?
B5A B4A B9A 59.85(12) . . ?
B6A B11A C7A 103.95(15) . . ?
H11A B11A C7A 118.2(11) . . ?
H11A B11A B6A 128.7(12) . . ?
B2A B11A C7A 58.09(11) . . ?
B2A B11A B6A 59.78(12) . . ?
B2A B11A H11A 120.2(11) . . ?
B10A B11A C7A 104.80(15) . . ?
B10A B11A B6A 60.18(12) . . ?
B10A B11A H11A 126.9(11) . . ?
B10A B11A B2A 108.11(16) . . ?
B12A B11A C7A 59.45(12) . . ?
B12A B11A B6A 107.80(16) . . ?
B12A B11A H11A 118.0(12) . . ?
B12A B11A B2A 108.23(15) . . ?
B12A B11A B10A 59.67(13) . . ?
B3A B2A C7A 60.06(11) . . ?
B1A B2A C7A 104.96(14) . . ?
B1A B2A B3A 59.16(11) . . ?
B6A B2A C7A 104.44(15) . . ?
B6A B2A B3A 107.61(15) . . ?
B6A B2A B1A 60.02(12) . . ?
B11A B2A C7A 58.38(12) . . ?
B11A B2A B3A 108.92(15) . . ?
B11A B2A B1A 108.34(15) . . ?
B11A B2A B6A 60.12(13) . . ?
H2A B2A C7A 120.4(11) . . ?
H2A B2A B3A 121.6(12) . . ?
H2A B2A B1A 126.8(11) . . ?
H2A B2A B6A 124.8(11) . . ?
H2A B2A B11A 118.1(11) . . ?
B6B B5B C4B 103.99(15) . . ?
B10B B5B C4B 59.28(12) . . ?
B10B B5B B6B 108.19(16) . . ?
B11B B5B C4B 104.79(15) . . ?
B11B B5B B6B 60.30(13) . . ?
B11B B5B B10B 59.97(12) . . ?
H5B B5B C4B 117.1(11) . . ?
H5B B5B B6B 128.6(11) . . ?
H5B B5B B10B 118.6(11) . . ?
H5B B5B B11B 128.6(11) . . ?
B1B B5B C4B 58.00(11) . . ?
B1B B5B B6B 59.95(12) . . ?
B1B B5B B10B 108.26(15) . . ?
B1B B5B B11B 108.33(15) . . ?
B1B B5B H5B 118.4(11) . . ?
B4A B9A C8A 58.96(11) . . ?
H9A B9A C8A 118.5(11) . . ?
H9A B9A B4A 118.1(11) . . ?
B5A B9A C8A 104.80(15) . . ?
B5A B9A B4A 60.07(12) . . ?
B5A B9A H9A 126.7(11) . . ?
B10A B9A C8A 104.84(15) . . ?
B10A B9A B4A 108.92(15) . . ?
B10A B9A H9A 127.4(11) . . ?
B10A B9A B5A 60.67(13) . . ?
B12A B9A C8A 59.44(12) . . ?
B12A B9A B4A 109.26(15) . . ?
B12A B9A H9A 119.4(11) . . ?
B12A B9A B5A 108.44(15) . . ?
B12A B9A B10A 59.48(13) . . ?
B6A B5A B1A 60.05(12) . . ?
B4A B5A B1A 59.54(12) . . ?
B4A B5A B6A 107.68(15) . . ?
B9A B5A B1A 107.43(15) . . ?
B9A B5A B6A 107.48(15) . . ?
B9A B5A B4A 60.08(12) . . ?
H5A B5A B1A 124.4(11) . . ?
H5A B5A B6A 123.5(12) . . ?
H5A B5A B4A 121.6(12) . . ?
H5A B5A B9A 119.6(11) . . ?
B10A B5A B1A 108.26(15) . . ?
B10A B5A B6A 60.18(12) . . ?
B10A B5A B4A 108.21(15) . . ?
B10A B5A B9A 59.77(12) . . ?
B10A B5A H5A 119.9(12) . . ?
B3B B2B B6B 108.27(15) . . ?
B8B B2B B6B 107.39(16) . . ?
B8B B2B B3B 60.57(12) . . ?
H2B B2B B6B 123.2(11) . . ?
H2B B2B B3B 118.9(12) . . ?
H2B B2B B8B 122.0(11) . . ?
B7B B2B B6B 59.40(13) . . ?
B7B B2B B3B 108.31(15) . . ?
B7B B2B B8B 59.71(13) . . ?
B7B B2B H2B 124.4(11) . . ?
B1B B2B B6B 59.73(12) . . ?
B1B B2B B3B 60.15(12) . . ?
B1B B2B B8B 107.83(15) . . ?
B1B B2B H2B 120.5(11) . . ?
B1B B2B B7B 107.11(16) . . ?
B12B B7B B6B 107.69(16) . . ?
B11B B7B B6B 60.11(13) . . ?
B11B B7B B12B 60.04(13) . . ?
B8B B7B B6B 107.69(16) . . ?
B8B B7B B12B 60.29(13) . . ?
B8B B7B B11B 108.53(15) . . ?
B2B B7B B6B 60.09(13) . . ?
B2B B7B B12B 107.58(16) . . ?
B2B B7B B11B 108.32(16) . . ?
B2B B7B B8B 59.40(12) . . ?
H7B B7B B6B 123.6(11) . . ?
H7B B7B B12B 121.2(11) . . ?
H7B B7B B11B 123.1(11) . . ?
H7B B7B B8B 119.5(11) . . ?
H7B B7B B2B 121.2(11) . . ?
B11A B10A B6A 59.97(12) . . ?
B9A B10A B6A 106.83(15) . . ?
B9A B10A B11A 107.66(15) . . ?
B5A B10A B6A 59.55(12) . . ?
B5A B10A B11A 107.88(15) . . ?
B5A B10A B9A 59.57(12) . . ?
H10A B10A B6A 125.1(11) . . ?
H10A B10A B11A 121.1(12) . . ?
H10A B10A B9A 120.9(11) . . ?
H10A B10A B5A 124.1(12) . . ?
B12A B10A B6A 107.66(15) . . ?
B12A B10A B11A 59.70(12) . . ?
B12A B10A B9A 60.56(12) . . ?
B12A B10A B5A 108.42(16) . . ?
B12A B10A H10A 118.3(11) . . ?
B6B B1B C4B 104.10(15) . . ?
B3B B1B C4B 60.12(11) . . ?
B3B B1B B6B 108.15(15) . . ?
B5B B1B C4B 58.21(12) . . ?
B5B B1B B6B 59.88(12) . . ?
B5B B1B B3B 109.14(14) . . ?
B2B B1B C4B 104.91(14) . . ?
B2B B1B B6B 60.24(13) . . ?
B2B B1B B3B 59.50(12) . . ?
B2B B1B B5B 108.34(15) . . ?
H1B B1B C4B 118.7(11) . . ?
H1B B1B B6B 128.0(11) . . ?
H1B B1B B3B 117.9(11) . . ?
H1B B1B B5B 119.9(11) . . ?
H1B B1B B2B 126.6(11) . . ?
C7A B12A C8A 56.59(11) . . ?
B11A B12A C8A 103.84(15) . . ?
B11A B12A C7A 58.29(12) . . ?
B9A B12A C8A 57.90(12) . . ?
B9A B12A C7A 103.70(15) . . ?
B9A B12A B11A 107.91(16) . . ?
B10A B12A C8A 104.03(15) . . ?
B10A B12A C7A 104.64(15) . . ?
B10A B12A B11A 60.62(13) . . ?
B10A B12A B9A 59.96(13) . . ?
H12A B12A C8A 118.3(12) . . ?
H12A B12A C7A 116.0(11) . . ?
H12A B12A B11A 122.7(12) . . ?
H12A B12A B9A 126.6(11) . . ?
H12A B12A B10A 132.4(12) . . ?

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
Br20 C15A C14A O18A 2.24(18) . . . . ?
Br20 C15A C14A N13A -178.75(14) . . . . ?
Br20 C15A C16A C17A 179.12(18) . . . . ?
Br1 C16B C15B C14B 179.15(19) . . . . ?
Br1 C16B C17B O19B 0.22(18) . . . . ?
Br1 C16B C17B N13B -179.80(14) . . . . ?
O18A C14A N13A C17A 177.8(2) . . . . ?
O18A C14A N13A B3A 10.1(2) . . . . ?
O18A C14A C15A C16A -177.3(2) . . . . ?
O18B C14B N13B C17B 178.6(2) . . . . ?
O18B C14B N13B B3B 4.6(2) . . . . ?
O18B C14B C15B C16B -178.8(2) . . . . ?
O19B C17B N13B C14B -179.2(2) . . . . ?
O19B C17B N13B B3B -5.2(2) . . . . ?
O19B C17B C16B C15B 179.6(2) . . . . ?
N13A C17A C16A C15A 0.59(16) . . . . ?
N13A C14A C15A C16A 1.70(17) . . . . ?
O19A C17A C16A C15A -179.0(2) . . . . ?
N13B C17B C16B C15B -0.38(17) . . . . ?
N13B C14B C15B C16B 0.68(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2084877'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.01 svn.r985b505f for OlexSys, GUI svn.r6225)
;
_chemical_formula_moiety         'C8 H23 B20 N O2 S'
_chemical_formula_sum            'C8 H23 B20 N O2 S'
_chemical_formula_weight         413.828
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.1932000070810318
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21559999883174896
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000825971365
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.529000282287598
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.2508000135421753
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.8669000267982483
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           ' P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_Int_Tables_number      1
_cell_length_a                   6.9661(17)
_cell_length_b                   7.0272(17)
_cell_length_c                   11.414(3)
_cell_angle_alpha                105.946(4)
_cell_angle_beta                 91.131(4)
_cell_angle_gamma                95.610(4)
_cell_volume                     534.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1824
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.94
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0588 before and 0.0451 after correction. The Ratio of minimum to maximum transmission is 0.8238. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      .
_exptl_crystal_description       plate
_exptl_crystal_F_000             210.168
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.9969
_diffrn_reflns_Laue_measured_fraction_max 0.9972
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6236
_diffrn_reflns_point_group_measured_fraction_full 0.9553
_diffrn_reflns_point_group_measured_fraction_max 0.9550
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.86
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.913
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                3552
_reflns_number_total             4032
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.3043
_refine_diff_density_min         -0.2585
_refine_diff_density_rms         0.0573
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_d_res_high            0.8109
_refine_ls_d_res_low             10.9614
_refine_ls_goodness_of_fit_ref   1.0748
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     401
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.0313
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1200
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Shared sites
{C2A, B2A}
{C1A, B1A}
{B4A, C6}
{B8A, C8A}
3. Restrained distances
 S1R-C3 \\sim S1S-C3A
 with sigma of 0.02
 B9B-H10B \\sim B9C-H10C
 with sigma of 0.04
 S1R-B9B \\sim S1S-B9C
 with sigma of 0.02
 H4B-B8B \\sim H4C-B8C
 with sigma of 0.04
 O6-C2 \\sim O6A-C1
 with sigma of 0.02
 B7B-B10B \\sim C7C-B10C
 with sigma of 0.04
 O7-C5 \\sim O7A-C5A
 with sigma of 0.02
 C3B-H8B \\sim B3C-H8C
 with sigma of 0.04
 N1-C2 \\sim N1A-C1
 with sigma of 0.02
 C6B-H10B \\sim B6C-H10C
 with sigma of 0.04
 N1-C5 \\sim N1A-C5A
 with sigma of 0.02
 H11B-B12B \\sim H11C-B12C
 with sigma of 0.04
 N1-B3A \\sim N1A-B3A
 with sigma of 0.02
 H7B-B8B \\sim H7C-B8C
 with sigma of 0.04
 B1B-H1B \\sim C1C-H1C
 with sigma of 0.02
 H2B-C3B \\sim H2C-B3C
 with sigma of 0.04
 B4B-H5B \\sim B4C-H5C
 with sigma of 0.04
 B5B-B11B \\sim B5C-B11C
 with sigma of 0.04
 B8B-B10B \\sim B8C-B10C
 with sigma of 0.04
 B10B-H12B \\sim B10C-H12C
 with sigma of 0.04
 B7B-C6B \\sim C7C-B6C
 with sigma of 0.04
 C2-C3 \\sim C1-C3A
 with sigma of 0.02
 B7B-H12B \\sim C7C-H12C
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-H4
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C3B-H4B \\sim B3C-H4C
 with sigma of 0.04
 B7B-H7B \\sim C7C-H7C
 with sigma of 0.02
 B5B-B8B \\sim B5C-B8C
 with sigma of 0.04
 H5B-B9B \\sim H5C-B9C
 with sigma of 0.04
 B7B-H3B \\sim C7C-H3C
 with sigma of 0.04
 B2B-H2B \\sim B2C-H2C
 with sigma of 0.02
 B7B-H8B \\sim C7C-H8C
 with sigma of 0.04
 B2B-C3B \\sim B2C-B3C
 with sigma of 0.02
 B7B-H11B \\sim C7C-H11C
 with sigma of 0.04
 B2B-C6B \\sim B2C-B6C
 with sigma of 0.02
 H7B-B2B \\sim H7C-B2C
 with sigma of 0.04
 B2B-B11B \\sim B2C-B11C
 with sigma of 0.02
 H7B-B12B \\sim H7C-B12C
 with sigma of 0.04
 C3B-H3B \\sim B3C-H3C
 with sigma of 0.02
 B2B-B4B \\sim B2C-B4C
 with sigma of 0.04
 B2B-B8B \\sim B2C-B8C
 with sigma of 0.04
 B2B-B12B \\sim B2C-B12C
 with sigma of 0.04
 B4B-H4B \\sim B4C-H4C
 with sigma of 0.02
 H2B-B11B \\sim H2C-B11C
 with sigma of 0.04
 C3B-C6B \\sim B3C-B6C
 with sigma of 0.04
 C3B-B11B \\sim B3C-B11C
 with sigma of 0.04
 B4B-B9B \\sim B4C-B9C
 with sigma of 0.02
 H3B-B8B \\sim H3C-B8C
 with sigma of 0.04
 B5B-H5B \\sim B5C-H5C
 with sigma of 0.02
 B4B-B8B \\sim B4C-B8C
 with sigma of 0.04
 B4B-B12B \\sim B4C-B12C
 with sigma of 0.04
 B5B-C6B \\sim B5C-B6C
 with sigma of 0.04
 B5B-B10B \\sim B5C-B10C
 with sigma of 0.04
 C6B-H6B \\sim B6C-H6C
 with sigma of 0.02
 C6B-B9B \\sim B6C-B9C
 with sigma of 0.04
 C6B-H11B \\sim B6C-H11C
 with sigma of 0.04
 B8B-H8B \\sim B8C-H8C
 with sigma of 0.02
 H6B-B11B \\sim H6C-B11C
 with sigma of 0.04
 B8B-B12B \\sim B8C-B12C
 with sigma of 0.02
 H8B-B12B \\sim H8C-B12C
 with sigma of 0.04
 B9B-B12B \\sim B9C-B12C
 with sigma of 0.02
 B10B-H11B \\sim B10C-H11C
 with sigma of 0.04
 B10B-H10B \\sim B10C-H10C
 with sigma of 0.02
 H10B-B11B \\sim H10C-B11C
 with sigma of 0.04
 B11B-H12B \\sim B11C-H12C
 with sigma of 0.04
 B7B-B4B \\sim C7C-B4C
 with sigma of 0.04
 B11B-H11B \\sim B11C-H11C
 with sigma of 0.02
 B7B-B8B \\sim C7C-B8C
 with sigma of 0.04
 B7B-B9B \\sim C7C-B9C
 with sigma of 0.04
 B7B-B11B \\sim C7C-B11C
 with sigma of 0.04
 B12B-H12B \\sim B12C-H12C
 with sigma of 0.02
 B7B-B12B \\sim C7C-B12C
 with sigma of 0.04
 S1R-C2 \\sim S1S-C1
 with sigma of 0.04
 H7B-C3B \\sim H7C-B3C
 with sigma of 0.04
 S1R-C4 \\sim S1S-C4A
 with sigma of 0.04
 H7B-B11B \\sim H7C-B11C
 with sigma of 0.04
 S1R-B4B \\sim S1S-B4C
 with sigma of 0.04
 S1R-B5B \\sim S1S-B5C
 with sigma of 0.04
 B2B-H3B \\sim B2C-H3C
 with sigma of 0.04
 S1R-B8B \\sim S1S-B8C
 with sigma of 0.04
 B2B-B5B \\sim B2C-B5C
 with sigma of 0.04
 S1R-B10B \\sim S1S-B10C
 with sigma of 0.04
 B2B-H6B \\sim B2C-H6C
 with sigma of 0.04
 S1R-B12B \\sim S1S-B12C
 with sigma of 0.04
 B2B-B10B \\sim B2C-B10C
 with sigma of 0.04
 O6-N1 \\sim O6A-N1A
 with sigma of 0.04
 B2B-H11B \\sim B2C-H11C
 with sigma of 0.04
 O6-C3 \\sim O6A-C3A
 with sigma of 0.04
 O7-N1 \\sim O7A-N1A
 with sigma of 0.04
 H2B-C6B \\sim H2C-B6C
 with sigma of 0.04
 O7-C4 \\sim O7A-C4A
 with sigma of 0.04
 C3B-B4B \\sim B3C-B4C
 with sigma of 0.04
 N1-C3 \\sim N1A-C3A
 with sigma of 0.04
 C3B-B5B \\sim B3C-B5C
 with sigma of 0.04
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 C3B-B8B \\sim B3C-B8C
 with sigma of 0.04
 B1B-B7B \\sim C1C-C7C
 with sigma of 0.04
 C3B-B9B \\sim B3C-B9C
 with sigma of 0.04
 B1B-B2B \\sim C1C-B2C
 with sigma of 0.04
 C3B-B12B \\sim B3C-B12C
 with sigma of 0.04
 B1B-H2B \\sim C1C-H2C
 with sigma of 0.04
 H3B-B4B \\sim H3C-B4C
 with sigma of 0.04
 B1B-C3B \\sim C1C-B3C
 with sigma of 0.04
 B4B-B5B \\sim B4C-B5C
 with sigma of 0.04
 B1B-H3B \\sim C1C-H3C
 with sigma of 0.04
 B4B-C6B \\sim B4C-B6C
 with sigma of 0.04
 B1B-B4B \\sim C1C-B4C
 with sigma of 0.04
 B4B-H8B \\sim B4C-H8C
 with sigma of 0.04
 B1B-H4B \\sim C1C-H4C
 with sigma of 0.04
 B4B-B10B \\sim B4C-B10C
 with sigma of 0.04
 B1B-B5B \\sim C1C-B5C
 with sigma of 0.04
 H4B-B5B \\sim H4C-B5C
 with sigma of 0.04
 B1B-H5B \\sim C1C-H5C
 with sigma of 0.04
 H4B-B9B \\sim H4C-B9C
 with sigma of 0.04
 B1B-C6B \\sim C1C-B6C
 with sigma of 0.04
 B5B-H6B \\sim B5C-H6C
 with sigma of 0.04
 B1B-H6B \\sim C1C-H6C
 with sigma of 0.04
 B5B-B9B \\sim B5C-B9C
 with sigma of 0.04
 B1B-B8B \\sim C1C-B8C
 with sigma of 0.04
 B5B-H10B \\sim B5C-H10C
 with sigma of 0.04
 B1B-B9B \\sim C1C-B9C
 with sigma of 0.04
 B5B-B12B \\sim B5C-B12C
 with sigma of 0.04
 B1B-B10B \\sim C1C-B10C
 with sigma of 0.04
 H5B-C6B \\sim H5C-B6C
 with sigma of 0.04
 B1B-B11B \\sim C1C-B11C
 with sigma of 0.04
 H5B-B10B \\sim H5C-B10C
 with sigma of 0.04
 H1B-B2B \\sim H1C-B2C
 with sigma of 0.04
 C6B-B10B \\sim B6C-B10C
 with sigma of 0.04
 H1B-C3B \\sim H1C-B3C
 with sigma of 0.04
 C6B-B11B \\sim B6C-B11C
 with sigma of 0.04
 H1B-B4B \\sim H1C-B4C
 with sigma of 0.04
 C6B-B12B \\sim B6C-B12C
 with sigma of 0.04
 H1B-B5B \\sim H1C-B5C
 with sigma of 0.04
 H6B-B10B \\sim H6C-B10C
 with sigma of 0.04
 H1B-C6B \\sim H1C-B6C
 with sigma of 0.04
 B8B-B9B \\sim B8C-B9C
 with sigma of 0.04
 C2-C4 \\sim C1-C4A
 with sigma of 0.04
 B8B-B11B \\sim B8C-B11C
 with sigma of 0.04
 C2-C5 \\sim C1-C5A
 with sigma of 0.04
 B8B-H12B \\sim B8C-H12C
 with sigma of 0.04
 C2-B3A \\sim C1-B3A
 with sigma of 0.04
 H8B-B9B \\sim H8C-B9C
 with sigma of 0.04
 C3-H4
 with sigma of 0.04
 B9B-B10B \\sim B9C-B10C
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 B9B-B11B \\sim B9C-B11C
 with sigma of 0.04
 C3-B9B \\sim C3A-B9C
 with sigma of 0.04
 B9B-H12B \\sim B9C-H12C
 with sigma of 0.04
 B10B-B11B \\sim B10C-B11C
 with sigma of 0.04
 B10B-B12B \\sim B10C-B12C
 with sigma of 0.04
 H4-C5
 with sigma of 0.04
 H10B-B12B \\sim H10C-B12C
 with sigma of 0.04
 C5-B3A \\sim C5A-B3A
 with sigma of 0.04
 B11B-B12B \\sim B11C-B12C
 with sigma of 0.04
 B7B-B2B \\sim C7C-B2C
 with sigma of 0.04
 B7B-H2B \\sim C7C-H2C
 with sigma of 0.04
 B7B-C3B \\sim C7C-B3C
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C2A) = Uanis(B2A)
Uanis(C1A) = Uanis(B1A)
Uanis(B4A) = Uanis(C6)
Uanis(B8A) = Uanis(C8A)
5. Others
 Sof(S1S)=Sof(O6A)=Sof(O7A)=Sof(N1A)=Sof(C1C)=Sof(H1C)=Sof(C1)=Sof(C3A)=
 Sof(C4A)=Sof(H4Aa)=Sof(C5A)=Sof(C7C)=Sof(H7C)=Sof(B2C)=Sof(B3C)=Sof(H3C)=
 Sof(B4C)=Sof(H4C)=Sof(B5C)=Sof(H5C)=Sof(B6C)=Sof(H6C)=Sof(B8C)=Sof(H8C)=
 Sof(B9C)=Sof(B10C)=Sof(H10C)=Sof(B11C)=Sof(H11C)=Sof(B12C)=Sof(H12C)=Sof(H2C)=
 Sof(H4Aa)=Sof(H2A)=Sof(C2A)=Sof(C1A)=Sof(B4A)=Sof(B8A)=Sof(H8A)=Sof(H1A)=
 Sof(H2A)=Sof(H4A)=1-FVAR(1)
 Sof(S1R)=Sof(O6)=Sof(O7)=Sof(N1)=Sof(B1B)=Sof(H1B)=Sof(C2)=Sof(C3)=Sof(C4)=
 Sof(H4)=Sof(C5)=Sof(B7B)=Sof(H7B)=Sof(B2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(B4B)=
 Sof(H4B)=Sof(B5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(B8B)=Sof(H8B)=Sof(B9B)=
 Sof(B10B)=Sof(H10B)=Sof(B11B)=Sof(H11B)=Sof(B12B)=Sof(H12B)=Sof(B2A)=Sof(B1A)=
 Sof(C6)=Sof(C8A)=Sof(H6)=Sof(H8Aa)=Sof(H2Aa)=Sof(H1Aa)=FVAR(1)
 Fixed U11: S1S(0.030528)
 Fixed U12: S1S(-0.001165)
 Fixed U13: S1S(0.001882)
 Fixed U22: S1S(0.025951)
 Fixed U23: S1S(0.004324)
 Fixed U33: S1S(0.036061)
 Fixed Uiso: H1A(0.03) H1B(0.03) H2A(0.03) H4(0.03) H7B(0.03) H2B(0.03)
 H3B(0.03) H4A(0.03) H4B(0.03) H5A(0.03) H5B(0.03) H6A(0.03) H6B(0.03)
 H7A(0.03) H8A(0.03) H8B(0.03) H9A(0.03) H10A(0.03) H10B(0.03) H11A(0.03)
 H11B(0.03) H12A(0.03) H12B(0.03) B4C(0.03) B9C(0.03) O6A(0.03) B6C(0.03)
 O7A(0.03) H11C(0.03) N1A(0.03) B5C(0.03) C1C(0.03) B8C(0.03) H1C(0.03)
 H10C(0.03) C1(0.03) H12C(0.03) C3A(0.03) H4C(0.03) C4A(0.03) H5C(0.03)
 H4Aa(0.03) H6C(0.03) C5A(0.03) H8C(0.03) C7C(0.03) B10C(0.03) H7C(0.03)
 B11C(0.03) B2C(0.03) B12C(0.03) B3C(0.03) H2C(0.03) H3C(0.03)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C4A(H4Aa)
6.b Boron cage BH refined with riding coordinates:
 B1B(H1B), B7B(H7B), B2B(H2B), C3B(H3B), B4B(H4B), B5A(H5A), B5B(H5B),
 B6A(H6A), C6B(H6B), B7A(H7A), B8A(H8A), B8B(H8B), B9A(H9A), B10A(H10A),
 B10B(H10B), B11A(H11A), B11B(H11B), B12A(H12A), B12B(H12B), C1A(H1A), C2A(H2A),
  C6(H6), C8A(H8Aa), B4A(H4A), B2A(H2Aa), B1A(H1Aa)
;
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_refinement_flags_posn
_atom_site_disorder_group
S1R S 0.3998(4) 0.6085(5) 0.3312(3) 0.0195(2) Uani 0.8817(17) D 1
O6 O 0.1792(5) 0.3809(8) 0.4867(5) 0.0207(7) Uani 0.8817(17) D 1
O7 O 0.7575(6) 0.4979(7) 0.7032(3) 0.0269(6) Uani 0.8817(17) D 1
N1 N 0.4417(7) 0.4115(12) 0.6206(6) 0.0169(7) Uani 0.8817(17) D 1
C1A C 0.4083(6) 0.0377(7) 0.6757(4) 0.0219(7) Uani 0.1183(17) . 2
B1B B 0.6883(7) 1.0900(7) 0.1824(4) 0.0210(8) Uani 0.8817(17) D 1
H1B H 0.6363(7) 1.2177(7) 0.1544(4) 0.030000 Uiso 0.8817(17) DR 1
C2 C 0.3460(6) 0.4378(9) 0.5199(5) 0.0159(8) Uani 0.8817(17) D 1
C2A C 0.4845(7) 0.2188(7) 0.8169(4) 0.0211(7) Uani 0.1183(17) . 2
C3 C 0.4900(6) 0.5504(7) 0.4584(4) 0.0169(7) Uani 0.8817(17) D 1
C4 C 0.6587(7) 0.5798(7) 0.5213(4) 0.0191(7) Uani 0.8817(17) D 1
H4 H 0.7747(7) 0.6444(7) 0.5014(4) 0.030000 Uiso 0.8817(17) DR 1
C5 C 0.6383(7) 0.4972(8) 0.6256(5) 0.0195(8) Uani 0.8817(17) D 1
B7B B 0.9964(9) 0.9347(9) 0.2865(6) 0.0176(8) Uani 0.8817(17) D 1
H7B H 1.1464(9) 0.9611(9) 0.3291(6) 0.030000 Uiso 0.8817(17) DR 1
B2B B 0.9335(7) 1.0363(7) 0.1672(4) 0.0192(8) Uani 0.8817(17) D 1
H2B H 1.0424(7) 1.1286(7) 0.1293(4) 0.030000 Uiso 0.8817(17) DR 1
B3A B 0.3640(6) 0.2908(7) 0.7002(4) 0.0180(7) Uani 1.000000 D .
C3B C 0.8357(6) 1.1097(7) 0.3041(4) 0.0168(6) Uani 0.8817(17) D 1
H3B H 0.8850(6) 1.2638(7) 0.3622(4) 0.030000 Uiso 0.8817(17) DR 1
B4A B 0.1888(6) 0.0953(6) 0.6389(4) 0.0168(6) Uani 0.1183(17) . 2
B4B B 0.6009(7) 1.0220(7) 0.3096(4) 0.0173(7) Uani 0.8817(17) D 1
H4B H 0.4915(7) 1.1056(7) 0.3673(4) 0.030000 Uiso 0.8817(17) DR 1
B5A B 0.1915(7) -0.1020(7) 0.6978(4) 0.0218(7) Uani 1.000000 . .
H5A H 0.152(5) -0.240(5) 0.640(3) 0.030000 Uiso 1.000000 R .
B5B B 0.5398(8) 0.8613(9) 0.1614(5) 0.0195(10) Uani 0.8817(17) D 1
H5B H 0.3901(8) 0.8359(9) 0.1185(5) 0.030000 Uiso 0.8817(17) DR 1
B6A B 0.3767(7) -0.0243(7) 0.8148(4) 0.0235(7) Uani 1.000000 . .
H6A H 0.457(5) -0.143(5) 0.838(3) 0.030000 Uiso 1.000000 R .
C6B C 0.7486(6) 0.8754(7) 0.0860(4) 0.0212(7) Uani 0.8817(17) D 1
H6B H 0.7344(6) 0.8596(7) -0.0143(4) 0.030000 Uiso 0.8817(17) DR 1
B7A B 0.2997(6) 0.3836(7) 0.8551(4) 0.0193(7) Uani 1.000000 . .
H7A H 0.328(5) 0.547(5) 0.898(3) 0.030000 Uiso 1.000000 R .
B8A B 0.1277(6) 0.2942(6) 0.7414(4) 0.0179(6) Uani 0.1183(17) . 2
H8A H 0.0423(6) 0.4040(6) 0.7146(4) 0.030000 Uiso 0.1183(17) R 2
B8B B 0.7903(7) 0.9274(7) 0.3751(4) 0.0176(7) Uani 0.8817(17) D 1
H8B H 0.8051(7) 0.9496(7) 0.4760(4) 0.030000 Uiso 0.8817(17) DR 1
B9A B 0.0097(7) 0.0636(7) 0.7352(4) 0.0208(7) Uani 1.000000 . .
H9A H -0.130(5) 0.028(5) 0.696(3) 0.030000 Uiso 1.000000 R .
B9B B 0.6034(7) 0.7594(7) 0.2814(4) 0.0152(7) Uani 0.8817(17) D 1
B10A B 0.1285(6) -0.0093(7) 0.8514(4) 0.0221(7) Uani 1.000000 . .
H10A H 0.0513(6) -0.1083(7) 0.9013(4) 0.030000 Uiso 1.000000 R .
B10B B 0.6942(7) 0.6686(7) 0.1348(4) 0.0182(8) Uani 0.8817(17) D 1
H10B H 0.6446(7) 0.5165(7) 0.0739(4) 0.030000 Uiso 0.8817(17) DR 1
B11A B 0.3089(7) 0.1887(7) 0.9249(4) 0.0211(7) Uani 1.000000 . .
H11A H 0.363(5) 0.226(5) 1.026(3) 0.030000 Uiso 1.000000 R .
B11B B 0.9372(7) 0.7746(7) 0.1373(4) 0.0204(8) Uani 0.8817(17) D 1
H11B H 1.0465(7) 0.6929(7) 0.0785(4) 0.030000 Uiso 0.8817(17) DR 1
B12A B 0.0830(7) 0.2423(7) 0.8765(4) 0.0208(7) Uani 1.000000 . .
H12A H -0.030(5) 0.307(5) 0.927(3) 0.030000 Uiso 1.000000 R .
B12B B 0.8501(7) 0.7060(7) 0.2665(4) 0.0183(7) Uani 0.8817(17) D 1
H12B H 0.9036(7) 0.5792(7) 0.2946(4) 0.030000 Uiso 0.8817(17) DR 1
S1S S 0.8159(10) 0.6603(10) 0.4480(6) 0.030847 Uani 0.1183(17) D 2
O6A O 0.738(4) 0.458(4) 0.651(2) 0.030000 Uiso 0.1183(17) D 2
O7A O 0.121(4) 0.378(6) 0.488(3) 0.030000 Uiso 0.1183(17) D 2
N1A N 0.404(5) 0.410(9) 0.608(5) 0.030000 Uiso 0.1183(17) D 2
C1C C 0.951(3) 0.903(4) 0.137(2) 0.030000 Uiso 0.1183(17) D 2
H1C H 1.086(8) 0.896(13) 0.077(7) 0.030000 Uiso 0.1183(17) D 2
C1 C 0.595(4) 0.475(7) 0.595(3) 0.030000 Uiso 0.1183(17) D 2
C3A C 0.595(4) 0.563(6) 0.486(3) 0.030000 Uiso 0.1183(17) D 2
C4A C 0.413(4) 0.549(5) 0.444(3) 0.030000 Uiso 0.1183(17) D 2
C5A C 0.284(4) 0.442(8) 0.512(4) 0.030000 Uiso 0.1183(17) D 2
C7C C 0.546(4) 0.883(5) 0.141(3) 0.030000 Uiso 0.1183(17) D 2
H7C H 0.401(7) 0.879(13) 0.096(7) 0.030000 Uiso 0.1183(17) D 2
B2C B 0.748(4) 1.012(4) 0.108(2) 0.030000 Uiso 0.1183(17) D 2
B3C B 0.739(4) 0.769(4) 0.078(2) 0.030000 Uiso 0.1183(17) D 2
H3C H 0.732(12) 0.667(10) -0.014(4) 0.030000 Uiso 0.1183(17) D 2
B4C B 0.877(4) 0.699(4) 0.183(2) 0.030000 Uiso 0.1183(17) D 2
H4C H 0.942(11) 0.554(8) 0.150(8) 0.030000 Uiso 0.1183(17) D 2
B5C B 0.984(5) 0.912(6) 0.288(3) 0.030000 Uiso 0.1183(17) D 2
H5C H 1.124(7) 0.935(13) 0.342(7) 0.030000 Uiso 0.1183(17) D 2
B6C B 0.899(4) 1.101(4) 0.236(3) 0.030000 Uiso 0.1183(17) D 2
H6C H 0.990(10) 1.244(8) 0.254(7) 0.030000 Uiso 0.1183(17) D 2
B8C B 0.615(4) 0.686(3) 0.193(2) 0.030000 Uiso 0.1183(17) D 2
H8C H 0.533(11) 0.535(7) 0.170(8) 0.030000 Uiso 0.1183(17) D 2
B9C B 0.772(4) 0.784(4) 0.324(2) 0.030000 Uiso 0.1183(17) D 2
B10C B 0.790(4) 1.041(4) 0.360(2) 0.030000 Uiso 0.1183(17) D 2
H10C H 0.817(12) 1.141(11) 0.457(4) 0.030000 Uiso 0.1183(17) D 2
B11C B 0.655(4) 1.104(4) 0.251(2) 0.030000 Uiso 0.1183(17) D 2
H11C H 0.584(11) 1.248(8) 0.273(7) 0.030000 Uiso 0.1183(17) D 2
B12C B 0.568(3) 0.906(4) 0.301(2) 0.030000 Uiso 0.1183(17) D 2
H12C H 0.437(8) 0.912(13) 0.360(7) 0.030000 Uiso 0.1183(17) D 2
H2C H 0.752(12) 1.101(12) 0.036(6) 0.030000 Uiso 0.1183(17) D 2
B2A B 0.4845(7) 0.2188(7) 0.8169(4) 0.0211(7) Uani 0.8817(17) . 1
B1A B 0.4083(6) 0.0377(7) 0.6757(4) 0.0219(7) Uani 0.8817(17) . 1
C6 C 0.1888(6) 0.0953(6) 0.6389(4) 0.0168(6) Uani 0.8817(17) . 1
C8A C 0.1277(6) 0.2942(6) 0.7414(4) 0.0179(6) Uani 0.8817(17) . 1
H4Aa H 0.372(4) 0.600(5) 0.379(3) 0.036000 Uiso 0.1183(17) R 2
H1A H 0.5136(6) -0.0308(7) 0.6079(4) 0.0263(8) Uiso 0.1183(17) R 2
H2A H 0.6405(7) 0.2698(7) 0.8440(4) 0.0254(8) Uiso 0.1183(17) R 2
H6 H 0.1455(6) 0.0647(6) 0.5399(4) 0.0202(7) Uiso 0.8817(17) R 1
H8Aa H 0.0423(6) 0.4040(6) 0.7146(4) 0.0214(7) Uiso 0.8817(17) R 1
H4A H 0.1455(6) 0.0647(6) 0.5399(4) 0.0202(7) Uiso 0.1183(17) R 2
H2Aa H 0.6405(7) 0.2698(7) 0.8440(4) 0.0254(8) Uiso 0.8817(17) R 1
H1Aa H 0.5136(6) -0.0308(7) 0.6079(4) 0.0263(8) Uiso 0.8817(17) R 1


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
S1R C3 1.735(4) . ?
S1R B9B 1.878(4) . ?
O6 C2 1.209(4) . ?
O7 C5 1.201(4) . ?
N1 C2 1.382(5) . ?
N1 C5 1.435(4) . ?
N1 B3A 1.480(5) . ?
C1A C2A 1.791(5) . ?
C1A B3A 1.782(5) . ?
C1A B4A 1.694(4) . ?
C1A B5A 1.781(5) . ?
C1A B6A 1.771(5) . ?
C1A H1A 1.1200 . ?
B1B H1B 1.1200 . ?
B1B B2B 1.786(6) . ?
B1B C3B 1.678(5) . ?
B1B B4B 1.751(5) . ?
B1B B5B 1.779(6) . ?
B1B C6B 1.700(5) . ?
C2 C3 1.517(5) . ?
C2A B3A 1.773(5) . ?
C2A B6A 1.792(5) . ?
C2A B7A 1.796(5) . ?
C2A B11A 1.792(5) . ?
C2A H2A 1.1200 . ?
C3 C4 1.333(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.464(5) . ?
B7B H7B 1.1200 . ?
B7B B2B 1.769(6) . ?
B7B C3B 1.718(6) . ?
B7B B8B 1.777(6) . ?
B7B B11B 1.779(6) . ?
B7B B12B 1.773(6) . ?
B2B H2B 1.1200 . ?
B2B C3B 1.685(5) . ?
B2B C6B 1.700(5) . ?
B2B B11B 1.779(5) . ?
B3A B4A 1.725(4) . ?
B3A B7A 1.790(5) . ?
B3A B8A 1.721(4) . ?
B3A N1A 1.53(3) . ?
B3A B2A 1.773(5) . ?
B3A B1A 1.782(5) . ?
B3A C6 1.725(4) . ?
B3A C8A 1.721(4) . ?
C3B H3B 1.1200 . ?
C3B B4B 1.700(5) . ?
C3B B8B 1.703(5) . ?
B4A B5A 1.700(4) . ?
B4A B8A 1.655(4) . ?
B4A B9A 1.717(4) . ?
B4A H4A 1.1200 . ?
B4B H4B 1.1200 . ?
B4B B5B 1.773(6) . ?
B4B B8B 1.774(5) . ?
B4B B9B 1.786(5) . ?
B5A H5A 1.0175 . ?
B5A B6A 1.772(5) . ?
B5A B9A 1.783(5) . ?
B5A B10A 1.775(5) . ?
B5A B1A 1.781(5) . ?
B5A C6 1.700(4) . ?
B5B H5B 1.1200 . ?
B5B C6B 1.713(5) . ?
B5B B9B 1.779(5) . ?
B5B B10B 1.777(6) . ?
B6A H6A 1.1338 . ?
B6A B10A 1.792(5) . ?
B6A B11A 1.780(5) . ?
B6A B2A 1.792(5) . ?
B6A B1A 1.771(5) . ?
C6B H6B 1.1200 . ?
C6B B10B 1.706(5) . ?
C6B B11B 1.718(5) . ?
B7A H7A 1.1136 . ?
B7A B8A 1.691(4) . ?
B7A B11A 1.769(5) . ?
B7A B12A 1.783(4) . ?
B7A B2A 1.796(5) . ?
B7A C8A 1.691(4) . ?
B8A H8A 1.1200 . ?
B8A B9A 1.726(5) . ?
B8A B12A 1.707(4) . ?
B8B H8B 1.1200 . ?
B8B B9B 1.784(5) . ?
B8B B12B 1.794(5) . ?
B9A H9A 1.0411 . ?
B9A B10A 1.766(5) . ?
B9A B12A 1.779(5) . ?
B9A C6 1.717(4) . ?
B9A C8A 1.726(5) . ?
B9B B10B 1.773(5) . ?
B9B B12B 1.796(5) . ?
B10A H10A 1.1200 . ?
B10A B11A 1.787(5) . ?
B10A B12A 1.773(5) . ?
B10B H10B 1.1200 . ?
B10B B11B 1.777(5) . ?
B10B B12B 1.781(5) . ?
B11A H11A 1.1581 . ?
B11A B12A 1.766(5) . ?
B11A B2A 1.792(5) . ?
B11B H11B 1.1200 . ?
B11B B12B 1.772(5) . ?
B12A H12A 1.0499 . ?
B12A C8A 1.707(4) . ?
B12B H12B 1.1200 . ?
S1S C3A 1.73(3) . ?
S1S B9C 1.89(2) . ?
O6A C1 1.21(3) . ?
O7A C5A 1.18(3) . ?
N1A C1 1.38(3) . ?
N1A C5A 1.44(3) . ?
C1C H1C 1.17(3) . ?
C1C B2C 1.74(3) . ?
C1C B3C 1.70(3) . ?
C1C B4C 1.70(3) . ?
C1C B5C 1.72(4) . ?
C1C B6C 1.61(3) . ?
C1 C3A 1.53(3) . ?
C3A C4A 1.33(3) . ?
C4A C5A 1.49(3) . ?
C4A H4Aa 0.9500 . ?
C7C H7C 1.11(3) . ?
C7C B2C 1.71(4) . ?
C7C B3C 1.70(4) . ?
C7C B8C 1.76(4) . ?
C7C B11C 1.80(4) . ?
C7C B12C 1.80(4) . ?
B2C B3C 1.65(3) . ?
B2C B6C 1.71(3) . ?
B2C B11C 1.75(3) . ?
B2C H2C 1.16(3) . ?
B3C H3C 1.10(3) . ?
B3C B4C 1.72(3) . ?
B3C B8C 1.77(3) . ?
B4C H4C 1.13(3) . ?
B4C B5C 1.73(4) . ?
B4C B8C 1.83(3) . ?
B4C B9C 1.76(3) . ?
B5C H5C 1.11(3) . ?
B5C B6C 1.75(4) . ?
B5C B9C 1.77(4) . ?
B5C B10C 1.79(4) . ?
B6C H6C 1.10(3) . ?
B6C B10C 1.76(4) . ?
B6C B11C 1.71(3) . ?
B8C H8C 1.11(3) . ?
B8C B9C 1.77(3) . ?
B8C B12C 1.76(3) . ?
B9C B10C 1.73(3) . ?
B9C B12C 1.78(3) . ?
B10C H10C 1.13(3) . ?
B10C B11C 1.72(3) . ?
B10C B12C 1.75(3) . ?
B11C H11C 1.14(3) . ?
B11C B12C 1.71(3) . ?
B12C H12C 1.14(3) . ?
B2A B1A 1.791(5) . ?
B2A H2Aa 1.1200 . ?
B1A C6 1.694(4) . ?
B1A H1Aa 1.1200 . ?
C6 C8A 1.655(4) . ?
C6 H6 1.1200 . ?
C8A H8Aa 1.1200 . ?

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
B9B S1R C3 105.96(18) . . ?
C5 N1 C2 108.6(3) . . ?
B3A N1 C2 125.9(3) . . ?
B3A N1 C5 124.9(3) . . ?
B3A C1A C2A 59.52(19) . . ?
B4A C1A C2A 105.0(2) . . ?
B4A C1A B3A 59.46(17) . . ?
B5A C1A C2A 108.5(2) . . ?
B5A C1A B3A 108.6(2) . . ?
B5A C1A B4A 58.54(18) . . ?
B6A C1A C2A 60.40(19) . . ?
B6A C1A B3A 107.9(2) . . ?
B6A C1A B4A 104.3(2) . . ?
B6A C1A B5A 59.9(2) . . ?
H1A C1A C2A 122.17(15) . . ?
H1A C1A B3A 121.25(15) . . ?
H1A C1A B4A 124.72(15) . . ?
H1A C1A B5A 121.20(15) . . ?
H1A C1A B6A 122.59(16) . . ?
B2B B1B H1B 121.54(17) . . ?
C3B B1B H1B 125.46(17) . . ?
C3B B1B B2B 58.1(2) . . ?
B4B B1B H1B 121.60(17) . . ?
B4B B1B B2B 108.2(3) . . ?
B4B B1B C3B 59.4(2) . . ?
B5B B1B H1B 121.69(19) . . ?
B5B B1B B2B 108.1(3) . . ?
B5B B1B C3B 105.3(3) . . ?
B5B B1B B4B 60.3(2) . . ?
C6B B1B H1B 125.70(17) . . ?
C6B B1B B2B 58.3(2) . . ?
C6B B1B C3B 100.7(3) . . ?
C6B B1B B4B 105.0(3) . . ?
C6B B1B B5B 58.9(2) . . ?
N1 C2 O6 126.4(4) . . ?
C3 C2 O6 126.5(4) . . ?
C3 C2 N1 107.1(3) . . ?
B3A C2A C1A 59.98(18) . . ?
B6A C2A C1A 59.25(19) . . ?
B6A C2A B3A 107.3(2) . . ?
B7A C2A C1A 107.4(2) . . ?
B7A C2A B3A 60.20(18) . . ?
B7A C2A B6A 106.9(2) . . ?
B11A C2A C1A 106.7(2) . . ?
B11A C2A B3A 107.2(2) . . ?
B11A C2A B6A 59.6(2) . . ?
B11A C2A B7A 59.10(18) . . ?
H2A C2A C1A 122.29(15) . . ?
H2A C2A B3A 121.76(15) . . ?
H2A C2A B6A 122.40(16) . . ?
H2A C2A B7A 122.17(15) . . ?
H2A C2A B11A 122.62(16) . . ?
C2 C3 S1R 115.5(3) . . ?
C4 C3 S1R 136.8(3) . . ?
C4 C3 C2 107.7(3) . . ?
H4 C4 C3 125.2(2) . . ?
C5 C4 C3 109.7(3) . . ?
C5 C4 H4 125.15(19) . . ?
N1 C5 O7 124.2(3) . . ?
C4 C5 O7 128.9(3) . . ?
C4 C5 N1 106.9(3) . . ?
B2B B7B H7B 121.86(19) . . ?
C3B B7B H7B 125.48(18) . . ?
C3B B7B B2B 57.8(2) . . ?
B8B B7B H7B 121.45(19) . . ?
B8B B7B B2B 107.3(3) . . ?
B8B B7B C3B 58.3(2) . . ?
B11B B7B H7B 122.5(2) . . ?
B11B B7B B2B 60.2(2) . . ?
B11B B7B C3B 103.9(3) . . ?
B11B B7B B8B 108.1(3) . . ?
B12B B7B H7B 121.97(19) . . ?
B12B B7B B2B 108.1(3) . . ?
B12B B7B C3B 104.7(3) . . ?
B12B B7B B8B 60.7(2) . . ?
B12B B7B B11B 59.9(2) . . ?
B7B B2B B1B 108.1(3) . . ?
H2B B2B B1B 121.64(17) . . ?
H2B B2B B7B 121.61(19) . . ?
C3B B2B B1B 57.7(2) . . ?
C3B B2B B7B 59.6(2) . . ?
C3B B2B H2B 125.63(17) . . ?
C6B B2B B1B 58.3(2) . . ?
C6B B2B B7B 105.0(3) . . ?
C6B B2B H2B 125.70(17) . . ?
C6B B2B C3B 100.5(2) . . ?
B11B B2B B1B 108.2(2) . . ?
B11B B2B B7B 60.2(2) . . ?
B11B B2B H2B 121.59(18) . . ?
B11B B2B C3B 105.3(3) . . ?
B11B B2B C6B 59.1(2) . . ?
C1A B3A N1 121.8(3) . . ?
C2A B3A N1 129.3(3) . . ?
C2A B3A C1A 60.50(19) . . ?
B4A B3A N1 118.3(3) . . ?
B4A B3A C1A 57.73(18) . . ?
B4A B3A C2A 104.4(2) . . ?
B7A B3A N1 126.3(4) . . ?
B7A B3A C1A 108.1(2) . . ?
B7A B3A C2A 60.52(19) . . ?
B7A B3A B4A 103.9(2) . . ?
B8A B3A N1 120.7(3) . . ?
B8A B3A C1A 104.2(2) . . ?
B8A B3A C2A 104.4(2) . . ?
B8A B3A B4A 57.41(17) . . ?
B8A B3A B7A 57.52(17) . . ?
N1A B3A N1 11.0(13) . . ?
N1A B3A C1A 124(3) . . ?
N1A B3A C2A 140.3(13) . . ?
N1A B3A B4A 109.6(19) . . ?
N1A B3A B7A 127(3) . . ?
N1A B3A B8A 110.9(16) . . ?
B2A B3A N1 129.3(3) . . ?
B2A B3A C1A 60.50(19) . . ?
B2A B3A C2A 0.0 . . ?
B2A B3A B4A 104.4(2) . . ?
B2A B3A B7A 60.52(19) . . ?
B2A B3A B8A 104.4(2) . . ?
B2A B3A N1A 140.3(13) . . ?
B1A B3A N1 121.8(3) . . ?
B1A B3A C1A 0.0 . . ?
B1A B3A C2A 60.50(19) . . ?
B1A B3A B4A 57.73(18) . . ?
B1A B3A B7A 108.1(2) . . ?
B1A B3A B8A 104.2(2) . . ?
B1A B3A N1A 124(3) . . ?
B1A B3A B2A 60.50(19) . . ?
C6 B3A N1 118.3(3) . . ?
C6 B3A C1A 57.73(18) . . ?
C6 B3A C2A 104.4(2) . . ?
C6 B3A B4A 0.0 . . ?
C6 B3A B7A 103.9(2) . . ?
C6 B3A B8A 57.41(17) . . ?
C6 B3A N1A 109.6(19) . . ?
C6 B3A B2A 104.4(2) . . ?
C6 B3A B1A 57.73(18) . . ?
C8A B3A N1 120.7(3) . . ?
C8A B3A C1A 104.2(2) . . ?
C8A B3A C2A 104.4(2) . . ?
C8A B3A B4A 57.41(17) . . ?
C8A B3A B7A 57.52(17) . . ?
C8A B3A B8A 0.0 . . ?
C8A B3A N1A 110.9(16) . . ?
C8A B3A B2A 104.4(2) . . ?
C8A B3A B1A 104.2(2) . . ?
C8A B3A C6 57.41(17) . . ?
B7B C3B B1B 115.9(3) . . ?
B2B C3B B1B 64.2(2) . . ?
B2B C3B B7B 62.7(2) . . ?
H3B C3B B1B 116.88(17) . . ?
H3B C3B B7B 117.47(18) . . ?
H3B C3B B2B 116.95(17) . . ?
B4B C3B B1B 62.5(2) . . ?
B4B C3B B7B 115.0(3) . . ?
B4B C3B B2B 115.7(2) . . ?
B4B C3B H3B 117.53(16) . . ?
B8B C3B B1B 115.0(2) . . ?
B8B C3B B7B 62.6(2) . . ?
B8B C3B B2B 114.9(2) . . ?
B8B C3B H3B 117.86(16) . . ?
B8B C3B B4B 62.9(2) . . ?
B3A B4A C1A 62.82(18) . . ?
B5A B4A C1A 63.29(19) . . ?
B5A B4A B3A 115.3(2) . . ?
B8A B4A C1A 111.2(2) . . ?
B8A B4A B3A 61.18(17) . . ?
B8A B4A B5A 111.4(2) . . ?
B9A B4A C1A 115.4(2) . . ?
B9A B4A B3A 114.9(2) . . ?
B9A B4A B5A 62.89(19) . . ?
B9A B4A B8A 61.55(18) . . ?
H4A B4A C1A 118.02(15) . . ?
H4A B4A B3A 117.37(14) . . ?
H4A B4A B5A 117.96(15) . . ?
H4A B4A B8A 121.24(14) . . ?
H4A B4A B9A 117.12(15) . . ?
C3B B4B B1B 58.2(2) . . ?
H4B B4B B1B 121.34(17) . . ?
H4B B4B C3B 125.16(16) . . ?
B5B B4B B1B 60.6(2) . . ?
B5B B4B C3B 104.6(3) . . ?
B5B B4B H4B 122.11(19) . . ?
B8B B4B B1B 107.9(2) . . ?
B8B B4B C3B 58.66(19) . . ?
B8B B4B H4B 121.39(16) . . ?
B8B B4B B5B 108.2(3) . . ?
B9B B4B B1B 108.4(3) . . ?
B9B B4B C3B 104.5(2) . . ?
B9B B4B H4B 122.26(16) . . ?
B9B B4B B5B 60.0(2) . . ?
B9B B4B B8B 60.1(2) . . ?
B4A B5A C1A 58.17(17) . . ?
H5A B5A C1A 120.0(19) . . ?
H5A B5A B4A 117.3(19) . . ?
B6A B5A C1A 59.81(19) . . ?
B6A B5A B4A 104.0(2) . . ?
B6A B5A H5A 129.5(19) . . ?
B9A B5A C1A 108.0(2) . . ?
B9A B5A B4A 59.00(18) . . ?
B9A B5A H5A 117.4(19) . . ?
B9A B5A B6A 108.0(2) . . ?
B10A B5A C1A 108.5(2) . . ?
B10A B5A B4A 104.5(2) . . ?
B10A B5A H5A 127.3(19) . . ?
B10A B5A B6A 60.7(2) . . ?
B10A B5A B9A 59.53(19) . . ?
B1A B5A C1A 0.0 . . ?
B1A B5A B4A 58.17(17) . . ?
B1A B5A H5A 120.0(19) . . ?
B1A B5A B6A 59.81(19) . . ?
B1A B5A B9A 108.0(2) . . ?
B1A B5A B10A 108.5(2) . . ?
C6 B5A C1A 58.17(17) . . ?
C6 B5A B4A 0.0 . . ?
C6 B5A H5A 117.3(19) . . ?
C6 B5A B6A 104.0(2) . . ?
C6 B5A B9A 59.00(18) . . ?
C6 B5A B10A 104.5(2) . . ?
C6 B5A B1A 58.17(17) . . ?
B4B B5B B1B 59.1(2) . . ?
H5B B5B B1B 122.10(19) . . ?
H5B B5B B4B 122.84(19) . . ?
C6B B5B B1B 58.2(2) . . ?
C6B B5B B4B 103.5(3) . . ?
C6B B5B H5B 125.38(18) . . ?
B9B B5B B1B 107.5(3) . . ?
B9B B5B B4B 60.4(2) . . ?
B9B B5B H5B 122.37(18) . . ?
B9B B5B C6B 104.2(3) . . ?
B10B B5B B1B 107.4(3) . . ?
B10B B5B B4B 107.7(3) . . ?
B10B B5B H5B 121.64(19) . . ?
B10B B5B C6B 58.5(2) . . ?
B10B B5B B9B 59.8(2) . . ?
C2A B6A C1A 60.35(19) . . ?
B5A B6A C1A 60.34(19) . . ?
B5A B6A C2A 108.9(2) . . ?
H6A B6A C1A 121.6(17) . . ?
H6A B6A C2A 124.6(18) . . ?
H6A B6A B5A 118.1(19) . . ?
B10A B6A C1A 108.1(2) . . ?
B10A B6A C2A 108.7(2) . . ?
B10A B6A B5A 59.72(19) . . ?
B10A B6A H6A 119.4(17) . . ?
B11A B6A C1A 108.0(2) . . ?
B11A B6A C2A 60.21(19) . . ?
B11A B6A B5A 107.8(2) . . ?
B11A B6A H6A 123.9(18) . . ?
B11A B6A B10A 60.02(19) . . ?
B2A B6A C1A 60.35(19) . . ?
B2A B6A C2A 0.0 . . ?
B2A B6A B5A 108.9(2) . . ?
B2A B6A H6A 124.6(18) . . ?
B2A B6A B10A 108.7(2) . . ?
B2A B6A B11A 60.21(19) . . ?
B1A B6A C1A 0.0 . . ?
B1A B6A C2A 60.35(19) . . ?
B1A B6A B5A 60.34(19) . . ?
B1A B6A H6A 121.6(17) . . ?
B1A B6A B10A 108.1(2) . . ?
B1A B6A B11A 108.0(2) . . ?
B1A B6A B2A 60.35(19) . . ?
B2B C6B B1B 63.4(2) . . ?
B5B C6B B1B 62.8(2) . . ?
B5B C6B B2B 115.5(3) . . ?
H6B C6B B1B 117.35(17) . . ?
H6B C6B B2B 117.33(17) . . ?
H6B C6B B5B 117.38(18) . . ?
B10B C6B B1B 114.5(3) . . ?
B10B C6B B2B 114.5(3) . . ?
B10B C6B B5B 62.6(2) . . ?
B10B C6B H6B 118.20(16) . . ?
B11B C6B B1B 115.4(3) . . ?
B11B C6B B2B 62.7(2) . . ?
B11B C6B B5B 115.1(3) . . ?
B11B C6B H6B 117.48(16) . . ?
B11B C6B B10B 62.5(2) . . ?
B3A B7A C2A 59.28(18) . . ?
H7A B7A C2A 124.5(17) . . ?
H7A B7A B3A 117.3(17) . . ?
B8A B7A C2A 104.7(2) . . ?
B8A B7A B3A 59.20(17) . . ?
B8A B7A H7A 119.6(17) . . ?
B11A B7A C2A 60.34(19) . . ?
B11A B7A B3A 107.4(2) . . ?
B11A B7A H7A 128.5(17) . . ?
B11A B7A B8A 104.3(2) . . ?
B12A B7A C2A 108.3(2) . . ?
B12A B7A B3A 108.4(2) . . ?
B12A B7A H7A 122.2(17) . . ?
B12A B7A B8A 58.77(18) . . ?
B12A B7A B11A 59.63(19) . . ?
B2A B7A C2A 0.0 . . ?
B2A B7A B3A 59.28(18) . . ?
B2A B7A H7A 124.5(17) . . ?
B2A B7A B8A 104.7(2) . . ?
B2A B7A B11A 60.34(19) . . ?
B2A B7A B12A 108.3(2) . . ?
C8A B7A C2A 104.7(2) . . ?
C8A B7A B3A 59.20(17) . . ?
C8A B7A H7A 119.6(17) . . ?
C8A B7A B8A 0.0 . . ?
C8A B7A B11A 104.3(2) . . ?
C8A B7A B12A 58.77(18) . . ?
C8A B7A B2A 104.7(2) . . ?
B4A B8A B3A 61.41(17) . . ?
B7A B8A B3A 63.29(18) . . ?
B7A B8A B4A 111.6(2) . . ?
H8A B8A B3A 117.07(15) . . ?
H8A B8A B4A 121.46(14) . . ?
H8A B8A B7A 117.64(15) . . ?
B9A B8A B3A 114.6(2) . . ?
B9A B8A B4A 60.97(17) . . ?
B9A B8A B7A 115.2(2) . . ?
B9A B8A H8A 117.70(15) . . ?
B12A B8A B3A 115.4(2) . . ?
B12A B8A B4A 110.7(2) . . ?
B12A B8A B7A 63.33(19) . . ?
B12A B8A H8A 118.33(15) . . ?
B12A B8A B9A 62.43(18) . . ?
C3B B8B B7B 59.1(2) . . ?
B4B B8B B7B 108.5(3) . . ?
B4B B8B C3B 58.48(19) . . ?
H8B B8B B7B 121.28(19) . . ?
H8B B8B C3B 125.01(16) . . ?
H8B B8B B4B 121.13(16) . . ?
B9B B8B B7B 108.1(3) . . ?
B9B B8B C3B 104.5(2) . . ?
B9B B8B B4B 60.3(2) . . ?
B9B B8B H8B 122.27(16) . . ?
B12B B8B B7B 59.5(2) . . ?
B12B B8B C3B 104.3(2) . . ?
B12B B8B B4B 108.4(2) . . ?
B12B B8B H8B 122.49(17) . . ?
B12B B8B B9B 60.25(19) . . ?
B5A B9A B4A 58.10(17) . . ?
B8A B9A B4A 57.47(17) . . ?
B8A B9A B5A 104.4(2) . . ?
H9A B9A B4A 116.0(18) . . ?
H9A B9A B5A 122.5(19) . . ?
H9A B9A B8A 118(2) . . ?
B10A B9A B4A 104.2(2) . . ?
B10A B9A B5A 60.01(19) . . ?
B10A B9A B8A 104.2(2) . . ?
B10A B9A H9A 132.3(19) . . ?
B12A B9A B4A 104.6(2) . . ?
B12A B9A B5A 107.9(2) . . ?
B12A B9A B8A 58.24(18) . . ?
B12A B9A H9A 126.5(19) . . ?
B12A B9A B10A 60.00(19) . . ?
C6 B9A B4A 0.0 . . ?
C6 B9A B5A 58.10(17) . . ?
C6 B9A B8A 57.47(17) . . ?
C6 B9A H9A 116.0(18) . . ?
C6 B9A B10A 104.2(2) . . ?
C6 B9A B12A 104.6(2) . . ?
C8A B9A B4A 57.47(17) . . ?
C8A B9A B5A 104.4(2) . . ?
C8A B9A B8A 0.0 . . ?
C8A B9A H9A 118(2) . . ?
C8A B9A B10A 104.2(2) . . ?
C8A B9A B12A 58.24(18) . . ?
C8A B9A C6 57.47(17) . . ?
B4B B9B S1R 120.1(2) . . ?
B5B B9B S1R 114.8(2) . . ?
B5B B9B B4B 59.7(2) . . ?
B8B B9B S1R 127.7(2) . . ?
B8B B9B B4B 59.60(19) . . ?
B8B B9B B5B 107.6(3) . . ?
B10B B9B S1R 119.5(2) . . ?
B10B B9B B4B 107.3(3) . . ?
B10B B9B B5B 60.0(2) . . ?
B10B B9B B8B 107.5(2) . . ?
B12B B9B S1R 126.9(2) . . ?
B12B B9B B4B 107.8(2) . . ?
B12B B9B B5B 108.2(3) . . ?
B12B B9B B8B 60.2(2) . . ?
B12B B9B B10B 59.9(2) . . ?
B6A B10A B5A 59.6(2) . . ?
B9A B10A B5A 60.46(19) . . ?
B9A B10A B6A 107.8(2) . . ?
H10A B10A B5A 121.60(15) . . ?
H10A B10A B6A 122.16(15) . . ?
H10A B10A B9A 121.52(15) . . ?
B11A B10A B5A 107.4(2) . . ?
B11A B10A B6A 59.65(19) . . ?
B11A B10A B9A 107.6(2) . . ?
B11A B10A H10A 122.34(15) . . ?
B12A B10A B5A 108.5(2) . . ?
B12A B10A B6A 107.6(2) . . ?
B12A B10A B9A 60.37(19) . . ?
B12A B10A H10A 121.61(15) . . ?
B12A B10A B11A 59.50(19) . . ?
C6B B10B B5B 58.9(2) . . ?
B9B B10B B5B 60.2(2) . . ?
B9B B10B C6B 104.7(3) . . ?
H10B B10B B5B 120.79(19) . . ?
H10B B10B C6B 124.94(16) . . ?
H10B B10B B9B 122.04(16) . . ?
B11B B10B B5B 109.1(3) . . ?
B11B B10B C6B 59.0(2) . . ?
B11B B10B B9B 108.7(2) . . ?
B11B B10B H10B 121.01(17) . . ?
B12B B10B B5B 109.0(3) . . ?
B12B B10B C6B 104.6(2) . . ?
B12B B10B B9B 60.7(2) . . ?
B12B B10B H10B 122.12(16) . . ?
B12B B10B B11B 59.8(2) . . ?
B6A B11A C2A 60.22(18) . . ?
B7A B11A C2A 60.56(18) . . ?
B7A B11A B6A 108.6(2) . . ?
B10A B11A C2A 108.9(2) . . ?
B10A B11A B6A 60.33(19) . . ?
B10A B11A B7A 108.6(2) . . ?
H11A B11A C2A 116.9(17) . . ?
H11A B11A B6A 120.9(18) . . ?
H11A B11A B7A 119.3(18) . . ?
H11A B11A B10A 125.0(18) . . ?
B12A B11A C2A 109.2(2) . . ?
B12A B11A B6A 108.4(2) . . ?
B12A B11A B7A 60.58(18) . . ?
B12A B11A B10A 59.85(19) . . ?
B12A B11A H11A 124.1(17) . . ?
B2A B11A C2A 0.0 . . ?
B2A B11A B6A 60.22(18) . . ?
B2A B11A B7A 60.56(18) . . ?
B2A B11A B10A 108.9(2) . . ?
B2A B11A H11A 116.9(17) . . ?
B2A B11A B12A 109.2(2) . . ?
B2B B11B B7B 59.6(2) . . ?
C6B B11B B7B 103.8(3) . . ?
C6B B11B B2B 58.1(2) . . ?
B10B B11B B7B 107.6(3) . . ?
B10B B11B B2B 107.3(3) . . ?
B10B B11B C6B 58.4(2) . . ?
H11B B11B B7B 122.8(2) . . ?
H11B B11B B2B 121.97(18) . . ?
H11B B11B C6B 125.26(16) . . ?
H11B B11B B10B 121.68(17) . . ?
B12B B11B B7B 59.9(2) . . ?
B12B B11B B2B 107.7(3) . . ?
B12B B11B C6B 104.5(3) . . ?
B12B B11B B10B 60.2(2) . . ?
B12B B11B H11B 122.26(18) . . ?
B8A B12A B7A 57.90(17) . . ?
B9A B12A B7A 108.1(2) . . ?
B9A B12A B8A 59.33(18) . . ?
B10A B12A B7A 108.6(2) . . ?
B10A B12A B8A 104.8(2) . . ?
B10A B12A B9A 59.63(19) . . ?
B11A B12A B7A 59.79(19) . . ?
B11A B12A B8A 103.7(2) . . ?
B11A B12A B9A 107.9(2) . . ?
B11A B12A B10A 60.65(19) . . ?
H12A B12A B7A 123.0(19) . . ?
H12A B12A B8A 118.5(19) . . ?
H12A B12A B9A 115.2(18) . . ?
H12A B12A B10A 124.5(19) . . ?
H12A B12A B11A 130.5(18) . . ?
C8A B12A B7A 57.90(17) . . ?
C8A B12A B8A 0.0 . . ?
C8A B12A B9A 59.33(18) . . ?
C8A B12A B10A 104.8(2) . . ?
C8A B12A B11A 103.7(2) . . ?
C8A B12A H12A 118.5(19) . . ?
B8B B12B B7B 59.8(2) . . ?
B9B B12B B7B 107.8(3) . . ?
B9B B12B B8B 59.6(2) . . ?
B10B B12B B7B 107.7(3) . . ?
B10B B12B B8B 106.7(3) . . ?
B10B B12B B9B 59.4(2) . . ?
B11B B12B B7B 60.2(2) . . ?
B11B B12B B8B 107.6(2) . . ?
B11B B12B B9B 107.9(3) . . ?
B11B B12B B10B 60.0(2) . . ?
H12B B12B B7B 121.67(19) . . ?
H12B B12B B8B 122.40(17) . . ?
H12B B12B B9B 121.98(16) . . ?
H12B B12B B10B 122.32(16) . . ?
H12B B12B B11B 121.56(18) . . ?
B9C S1S C3A 108.5(13) . . ?
C1 N1A B3A 118(2) . . ?
C5A N1A B3A 132(3) . . ?
C5A N1A C1 109(2) . . ?
B2C C1C H1C 122(4) . . ?
B3C C1C H1C 120(5) . . ?
B3C C1C B2C 57.3(12) . . ?
B4C C1C H1C 118(5) . . ?
B4C C1C B2C 108.4(16) . . ?
B4C C1C B3C 60.8(14) . . ?
B5C C1C H1C 119(4) . . ?
B5C C1C B2C 113.1(18) . . ?
B5C C1C B3C 110.2(18) . . ?
B5C C1C B4C 60.9(16) . . ?
B6C C1C H1C 124(5) . . ?
B6C C1C B2C 61.3(13) . . ?
B6C C1C B3C 106.8(16) . . ?
B6C C1C B4C 110.3(17) . . ?
B6C C1C B5C 63.5(17) . . ?
N1A C1 O6A 129(3) . . ?
C3A C1 O6A 125(3) . . ?
C3A C1 N1A 106(2) . . ?
C1 C3A S1S 117(2) . . ?
C4A C3A S1S 134(2) . . ?
C4A C3A C1 108(2) . . ?
C5A C4A C3A 109(2) . . ?
H4Aa C4A C3A 125.3(17) . . ?
H4Aa C4A C5A 125.3(15) . . ?
N1A C5A O7A 126(3) . . ?
C4A C5A O7A 127(3) . . ?
C4A C5A N1A 106(2) . . ?
B2C C7C H7C 123(5) . . ?
B3C C7C H7C 128(5) . . ?
B3C C7C B2C 57.8(14) . . ?
B8C C7C H7C 123(5) . . ?
B8C C7C B2C 108.6(18) . . ?
B8C C7C B3C 61.7(16) . . ?
B11C C7C H7C 121(5) . . ?
B11C C7C B2C 59.7(14) . . ?
B11C C7C B3C 103.2(18) . . ?
B11C C7C B8C 104.5(18) . . ?
B12C C7C H7C 120(5) . . ?
B12C C7C B2C 106.0(18) . . ?
B12C C7C B3C 105.9(18) . . ?
B12C C7C B8C 59.3(13) . . ?
B12C C7C B11C 56.7(15) . . ?
C7C B2C C1C 109.5(17) . . ?
B3C B2C C1C 60.0(14) . . ?
B3C B2C C7C 60.9(16) . . ?
B6C B2C C1C 55.5(13) . . ?
B6C B2C C7C 109.9(17) . . ?
B6C B2C B3C 104.3(16) . . ?
B11C B2C C1C 104.4(15) . . ?
B11C B2C C7C 62.7(16) . . ?
B11C B2C B3C 107.8(17) . . ?
B11C B2C B6C 59.4(14) . . ?
H2C B2C C1C 120(4) . . ?
H2C B2C C7C 124(4) . . ?
H2C B2C B3C 126(4) . . ?
H2C B2C B6C 118(4) . . ?
H2C B2C B11C 122(4) . . ?
C7C B3C C1C 112.0(18) . . ?
B2C B3C C1C 62.7(15) . . ?
B2C B3C C7C 61.3(16) . . ?
H3C B3C C1C 119(5) . . ?
H3C B3C C7C 122(5) . . ?
H3C B3C B2C 124(5) . . ?
B4C B3C C1C 59.6(14) . . ?
B4C B3C C7C 112.8(18) . . ?
B4C B3C B2C 111.9(17) . . ?
B4C B3C H3C 114(4) . . ?
B8C B3C C1C 110.4(17) . . ?
B8C B3C C7C 60.6(15) . . ?
B8C B3C B2C 110.6(17) . . ?
B8C B3C H3C 118(5) . . ?
B8C B3C B4C 63.0(14) . . ?
B3C B4C C1C 59.6(14) . . ?
H4C B4C C1C 123(5) . . ?
H4C B4C B3C 117(5) . . ?
B5C B4C C1C 60.3(16) . . ?
B5C B4C B3C 108.7(18) . . ?
B5C B4C H4C 126(5) . . ?
B8C B4C C1C 108.1(16) . . ?
B8C B4C B3C 60.1(14) . . ?
B8C B4C H4C 117(5) . . ?
B8C B4C B5C 109.8(17) . . ?
B9C B4C C1C 106.7(16) . . ?
B9C B4C B3C 106.1(15) . . ?
B9C B4C H4C 125(5) . . ?
B9C B4C B5C 60.8(16) . . ?
B9C B4C B8C 59.2(13) . . ?
B4C B5C C1C 58.8(16) . . ?
H5C B5C C1C 127(5) . . ?
H5C B5C B4C 129(5) . . ?
B6C B5C C1C 55.1(15) . . ?
B6C B5C B4C 102.1(19) . . ?
B6C B5C H5C 122(5) . . ?
B9C B5C C1C 105.4(18) . . ?
B9C B5C B4C 60.4(15) . . ?
B9C B5C H5C 123(5) . . ?
B9C B5C B6C 103.6(19) . . ?
B10C B5C C1C 103.9(19) . . ?
B10C B5C B4C 105.9(19) . . ?
B10C B5C H5C 117(5) . . ?
B10C B5C B6C 59.4(17) . . ?
B10C B5C B9C 58.1(16) . . ?
B2C B6C C1C 63.2(14) . . ?
B5C B6C C1C 61.4(17) . . ?
B5C B6C B2C 112.9(18) . . ?
H6C B6C C1C 123(5) . . ?
H6C B6C B2C 122(5) . . ?
H6C B6C B5C 118(5) . . ?
B10C B6C C1C 110.6(17) . . ?
B10C B6C B2C 109.8(16) . . ?
B10C B6C B5C 61.4(16) . . ?
B10C B6C H6C 117(5) . . ?
B11C B6C C1C 112.1(17) . . ?
B11C B6C B2C 61.4(13) . . ?
B11C B6C B5C 110.8(19) . . ?
B11C B6C H6C 119(5) . . ?
B11C B6C B10C 59.4(15) . . ?
B3C B8C C7C 57.6(15) . . ?
B4C B8C C7C 105.3(17) . . ?
B4C B8C B3C 56.9(13) . . ?
H8C B8C C7C 124(5) . . ?
H8C B8C B3C 120(5) . . ?
H8C B8C B4C 117(5) . . ?
B9C B8C C7C 108.8(16) . . ?
B9C B8C B3C 103.2(16) . . ?
B9C B8C B4C 58.6(12) . . ?
B9C B8C H8C 123(5) . . ?
B12C B8C C7C 61.5(15) . . ?
B12C B8C B3C 104.5(15) . . ?
B12C B8C B4C 106.2(15) . . ?
B12C B8C H8C 129(5) . . ?
B12C B8C B9C 60.4(12) . . ?
B4C B9C S1S 119.1(16) . . ?
B5C B9C S1S 112.6(16) . . ?
B5C B9C B4C 58.8(15) . . ?
B8C B9C S1S 126.1(16) . . ?
B8C B9C B4C 62.2(14) . . ?
B8C B9C B5C 110.7(17) . . ?
B10C B9C S1S 119.4(16) . . ?
B10C B9C B4C 107.4(16) . . ?
B10C B9C B5C 61.7(17) . . ?
B10C B9C B8C 108.6(15) . . ?
B12C B9C S1S 127.6(15) . . ?
B12C B9C B4C 108.3(15) . . ?
B12C B9C B5C 110.1(17) . . ?
B12C B9C B8C 59.4(12) . . ?
B12C B9C B10C 60.0(14) . . ?
B6C B10C B5C 59.2(16) . . ?
B9C B10C B5C 60.2(16) . . ?
B9C B10C B6C 104.9(16) . . ?
H10C B10C B5C 118(5) . . ?
H10C B10C B6C 122(5) . . ?
H10C B10C B9C 123(5) . . ?
B11C B10C B5C 108.6(17) . . ?
B11C B10C B6C 59.1(14) . . ?
B11C B10C B9C 107.5(16) . . ?
B11C B10C H10C 123(5) . . ?
B12C B10C B5C 109.9(17) . . ?
B12C B10C B6C 105.2(16) . . ?
B12C B10C B9C 61.3(13) . . ?
B12C B10C H10C 125(5) . . ?
B12C B10C B11C 58.8(14) . . ?
B2C B11C C7C 57.6(14) . . ?
B6C B11C C7C 105.6(17) . . ?
B6C B11C B2C 59.2(13) . . ?
B10C B11C C7C 110.5(17) . . ?
B10C B11C B2C 109.9(16) . . ?
B10C B11C B6C 61.6(14) . . ?
H11C B11C C7C 121(5) . . ?
H11C B11C B2C 120(4) . . ?
H11C B11C B6C 122(5) . . ?
H11C B11C B10C 121(4) . . ?
B12C B11C C7C 61.6(15) . . ?
B12C B11C B2C 108.3(16) . . ?
B12C B11C B6C 109.3(16) . . ?
B12C B11C B10C 61.6(14) . . ?
B12C B11C H11C 122(5) . . ?
B8C B12C C7C 59.2(15) . . ?
B9C B12C C7C 106.7(16) . . ?
B9C B12C B8C 60.1(13) . . ?
B10C B12C C7C 108.9(17) . . ?
B10C B12C B8C 108.0(15) . . ?
B10C B12C B9C 58.7(14) . . ?
B11C B12C C7C 61.7(15) . . ?
B11C B12C B8C 108.4(16) . . ?
B11C B12C B9C 105.9(16) . . ?
B11C B12C B10C 59.5(15) . . ?
H12C B12C C7C 122(4) . . ?
H12C B12C B8C 122(5) . . ?
H12C B12C B9C 123(5) . . ?
H12C B12C B10C 121(4) . . ?
H12C B12C B11C 122(4) . . ?
B6A B2A B3A 107.3(2) . . ?
B7A B2A B3A 60.20(18) . . ?
B7A B2A B6A 106.9(2) . . ?
B11A B2A B3A 107.2(2) . . ?
B11A B2A B6A 59.6(2) . . ?
B11A B2A B7A 59.10(18) . . ?
B1A B2A B3A 59.98(18) . . ?
B1A B2A B6A 59.25(19) . . ?
B1A B2A B7A 107.4(2) . . ?
B1A B2A B11A 106.7(2) . . ?
H2Aa B2A B3A 121.76(15) . . ?
H2Aa B2A B6A 122.40(16) . . ?
H2Aa B2A B7A 122.17(15) . . ?
H2Aa B2A B11A 122.62(16) . . ?
H2Aa B2A B1A 122.29(15) . . ?
B5A B1A B3A 108.6(2) . . ?
B6A B1A B3A 107.9(2) . . ?
B6A B1A B5A 59.9(2) . . ?
B2A B1A B3A 59.52(19) . . ?
B2A B1A B5A 108.5(2) . . ?
B2A B1A B6A 60.40(19) . . ?
C6 B1A B3A 59.46(17) . . ?
C6 B1A B5A 58.54(18) . . ?
C6 B1A B6A 104.3(2) . . ?
C6 B1A B2A 105.0(2) . . ?
H1Aa B1A B3A 121.25(15) . . ?
H1Aa B1A B5A 121.20(15) . . ?
H1Aa B1A B6A 122.59(16) . . ?
H1Aa B1A B2A 122.17(15) . . ?
H1Aa B1A C6 124.72(15) . . ?
B5A C6 B3A 115.3(2) . . ?
B9A C6 B3A 114.9(2) . . ?
B9A C6 B5A 62.89(19) . . ?
B1A C6 B3A 62.82(18) . . ?
B1A C6 B5A 63.29(19) . . ?
B1A C6 B9A 115.4(2) . . ?
C8A C6 B3A 61.18(17) . . ?
C8A C6 B5A 111.4(2) . . ?
C8A C6 B9A 61.55(18) . . ?
C8A C6 B1A 111.2(2) . . ?
H6 C6 B3A 117.37(14) . . ?
H6 C6 B5A 117.96(15) . . ?
H6 C6 B9A 117.12(15) . . ?
H6 C6 B1A 118.02(15) . . ?
H6 C6 C8A 121.24(14) . . ?
B7A C8A B3A 63.29(18) . . ?
B9A C8A B3A 114.6(2) . . ?
B9A C8A B7A 115.2(2) . . ?
B12A C8A B3A 115.4(2) . . ?
B12A C8A B7A 63.33(19) . . ?
B12A C8A B9A 62.43(18) . . ?
C6 C8A B3A 61.41(17) . . ?
C6 C8A B7A 111.6(2) . . ?
C6 C8A B9A 60.97(17) . . ?
C6 C8A B12A 110.7(2) . . ?
H8Aa C8A B3A 117.07(15) . . ?
H8Aa C8A B7A 117.64(15) . . ?
H8Aa C8A B9A 117.70(15) . . ?
H8Aa C8A B12A 118.33(15) . . ?
H8Aa C8A C6 121.46(14) . . ?

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
S1R C3 C2 O6 2.4(3) . . . . ?
S1R C3 C2 N1 -178.0(4) . . . . ?
S1R C3 C4 C5 177.9(4) . . . . ?
O6 C2 N1 C5 178.6(6) . . . . ?
O6 C2 N1 B3A 6.6(5) . . . . ?
O6 C2 C3 C4 -178.1(4) . . . . ?
O7 C5 N1 C2 179.9(5) . . . . ?
O7 C5 N1 B3A -8.0(5) . . . . ?
O7 C5 C4 C3 -178.9(5) . . . . ?
N1 C2 C3 C4 1.5(4) . . . . ?
N1 C5 C4 C3 0.8(4) . . . . ?
N1 B3A N1A C1 6(17) . . . . ?
N1 B3A N1A C5A 173(14) . . . . ?
C1A B3A N1A C1 -75(3) . . . . ?
C1A B3A N1A C5A 92(3) . . . . ?
C1A B4A B8A B3A 39.4(2) . . . . ?
C1A B4A B8A B7A -0.6(2) . . . . ?
C1A B4A B8A B9A -108.3(3) . . . . ?
C1A B4A B8A B12A -69.1(2) . . . . ?
B1B B2B C3B B7B 142.8(3) . . . . ?
B1B B2B C3B B4B 36.6(3) . . . . ?
B1B B2B C3B B8B 107.0(2) . . . . ?
B1B B2B C6B B5B -36.4(3) . . . . ?
B1B B2B C6B B10B -106.3(2) . . . . ?
B1B B2B C6B B11B -142.8(3) . . . . ?
B1B C3B B2B B7B -142.8(3) . . . . ?
B1B C3B B2B C6B -41.5(3) . . . . ?
B1B C3B B2B B11B -102.2(2) . . . . ?
B1B C3B B4B B5B 40.7(3) . . . . ?
B1B C3B B4B B8B 143.4(3) . . . . ?
B1B C3B B4B B9B 102.8(2) . . . . ?
B1B B4B C3B B7B -107.5(3) . . . . ?
B1B B4B C3B B2B -37.2(3) . . . . ?
B1B B4B C3B B8B -143.4(3) . . . . ?
B1B C6B B2B B7B 102.3(3) . . . . ?
B1B C6B B2B C3B 41.2(3) . . . . ?
B1B C6B B2B B11B 142.8(3) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C2A B3A N1A C1 9(3) . . . . ?
C2A B3A N1A C5A 176(5) . . . . ?
C2A B7A B8A B3A -39.5(2) . . . . ?
C2A B7A B8A B4A -0.4(2) . . . . ?
C2A B7A B8A B9A 66.7(2) . . . . ?
C2A B7A B8A B12A 102.7(3) . . . . ?
C2A B7A C8A B3A -39.5(2) . . . . ?
C2A B7A C8A B9A 66.7(2) . . . . ?
C2A B7A C8A B12A 102.7(3) . . . . ?
C2A B7A C8A C6 -0.4(2) . . . . ?
B7B B2B C3B B4B -106.2(2) . . . . ?
B7B B2B C3B B8B -35.8(3) . . . . ?
B7B B2B C6B B5B 65.8(3) . . . . ?
B7B B2B C6B B10B -4.1(3) . . . . ?
B7B B2B C6B B11B -40.6(3) . . . . ?
B7B C3B B2B C6B 101.3(2) . . . . ?
B7B C3B B2B B11B 40.7(3) . . . . ?
B7B C3B B4B B5B -66.8(3) . . . . ?
B7B C3B B4B B8B 35.9(3) . . . . ?
B7B C3B B4B B9B -4.6(3) . . . . ?
B2B C3B B4B B5B 3.4(3) . . . . ?
B2B C3B B4B B8B 106.1(4) . . . . ?
B2B C3B B4B B9B 65.6(3) . . . . ?
B3A B4A B8A B7A -39.9(2) . . . . ?
B3A B4A B8A B9A -147.6(2) . . . . ?
B3A B4A B8A B12A -108.45(19) . . . . ?
B3A B7A B8A B4A 39.1(2) . . . . ?
B3A B7A B8A B9A 106.2(2) . . . . ?
B3A B7A B8A B12A 142.2(2) . . . . ?
B3A B7A C8A B9A 106.2(2) . . . . ?
B3A B7A C8A B12A 142.2(2) . . . . ?
B3A B7A C8A C6 39.1(2) . . . . ?
B3A B8A B4A B5A 107.9(2) . . . . ?
B3A B8A B4A B9A 147.6(2) . . . . ?
B3A B8A B7A B11A -102.0(2) . . . . ?
B3A B8A B7A B12A -142.2(2) . . . . ?
B3A B8A B7A B2A -39.5(2) . . . . ?
B3A N1A C1 O6A -3(7) . . . . ?
B3A N1A C1 C3A 172(5) . . . . ?
B3A N1A C5A O7A 1(8) . . . . ?
B3A N1A C5A C4A -172(6) . . . . ?
B3A B1A C6 B5A -142.7(2) . . . . ?
B3A B1A C6 B9A -106.2(2) . . . . ?
B3A B1A C6 C8A -38.7(2) . . . . ?
B3A C6 B1A B5A 142.7(3) . . . . ?
B3A C6 B1A B6A 102.5(2) . . . . ?
B3A C6 B1A B2A 39.9(2) . . . . ?
B3A C6 C8A B7A -39.9(2) . . . . ?
B3A C6 C8A B9A -147.6(2) . . . . ?
B3A C6 C8A B12A -108.45(19) . . . . ?
B3A C8A B7A B11A -102.0(2) . . . . ?
B3A C8A B7A B12A -142.2(2) . . . . ?
B3A C8A B7A B2A -39.5(2) . . . . ?
B3A C8A C6 B5A 107.9(2) . . . . ?
B3A C8A C6 B9A 147.6(2) . . . . ?
B3A C8A C6 B1A 39.4(2) . . . . ?
B4A B8A B7A B11A -62.9(2) . . . . ?
B4A B8A B7A B12A -103.1(3) . . . . ?
B4A B8A B7A B2A -0.4(2) . . . . ?
B5A B1A C6 B9A 36.5(2) . . . . ?
B5A B1A C6 C8A 104.08(19) . . . . ?
B5A C6 B1A B6A -40.2(2) . . . . ?
B5A C6 B1A B2A -102.8(2) . . . . ?
B5A C6 C8A B7A 68.0(2) . . . . ?
B5A C6 C8A B9A -39.7(2) . . . . ?
B5A C6 C8A B12A -0.5(2) . . . . ?
B6A B1A C6 B9A -3.7(3) . . . . ?
B6A B1A C6 C8A 63.9(2) . . . . ?
B7A C8A C6 B9A 107.7(3) . . . . ?
B7A C8A C6 B1A -0.6(2) . . . . ?
B9A C6 B1A B2A -66.4(2) . . . . ?
B9A C6 C8A B12A 39.2(2) . . . . ?
B9A C8A C6 B1A -108.3(2) . . . . ?
B12A C8A C6 B1A -69.1(2) . . . . ?
S1S C3A C1 O6A -5(4) . . . . ?
S1S C3A C1 N1A 179(4) . . . . ?
S1S C3A C4A C5A 178(5) . . . . ?
O6A C1 N1A C5A -173(6) . . . . ?
O6A C1 C3A C4A 177(5) . . . . ?
O7A C5A N1A C1 168(7) . . . . ?
O7A C5A C4A C3A -167(6) . . . . ?
N1A C1 C3A C4A 1(5) . . . . ?
N1A C5A C4A C3A 6(5) . . . . ?
C1C B2C B3C C7C 140(2) . . . . ?
C1C B2C B3C B4C 34.9(18) . . . . ?
C1C B2C B3C B8C 103.1(15) . . . . ?
C1C B3C B2C C7C -140(2) . . . . ?
C1C B3C B2C B6C -34.7(18) . . . . ?
C1C B3C B2C B11C -96.7(16) . . . . ?
C1 C3A C4A C5A -4(4) . . . . ?
C7C B2C B3C B4C -104.9(17) . . . . ?
C7C B2C B3C B8C -36.7(19) . . . . ?
C7C B3C B2C B6C 105.1(18) . . . . ?
C7C B3C B2C B11C 43.1(19) . . . . ?
B2A B1A C6 C8A 1.2(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
S1R C2 1 74
S1R C3 1 1
S1R C4 1 76
S1R B4B 1 78
S1R B5B 1 79
S1R B8B 1 81
S1R B9B 1 3
S1R B10B 1 83
S1R B12B 1 85
O6 N1 1 87
O6 C2 1 5
O6 C3 1 89
O7 N1 1 90
O7 C4 1 92
O7 C5 1 7
N1 C2 1 9
N1 C3 1 94
N1 C4 1 96
N1 C5 1 11
N1 B3A 1 13
B1B H1B 1 15
B1B B7B 1 98
B1B B2B 1 100
B1B H2B 1 102
B1B C3B 1 104
B1B H3B 1 106
B1B B4B 1 108
B1B H4B 1 110
B1B B5B 1 112
B1B H5B 1 114
B1B C6B 1 116
B1B H6B 1 118
B1B B8B 1 120
B1B B9B 1 122
B1B B10B 1 124
B1B B11B 1 126
H1B B2B 1 128
H1B C3B 1 130
H1B B4B 1 132
H1B B5B 1 134
H1B C6B 1 136
C2 C3 1 22
C2 C4 1 138
C2 C5 1 140
C2 B3A 1 142
C3 C4 1 24
C3 H4 1 144
C3 C5 1 146
C3 B9B 1 148
C4 H4 1 25
C4 C5 1 26
H4 C5 1 152
C5 B3A 1 154
B7B H7B 1 28
B7B B2B 1 156
B7B H2B 1 157
B7B C3B 1 158
B7B H3B 1 31
B7B B4B 1 67
B7B C6B 1 21
B7B B8B 1 69
B7B H8B 1 33
B7B B9B 1 70
B7B B10B 1 6
B7B B11B 1 71
B7B H11B 1 35
B7B B12B 1 73
B7B H12B 1 23
H7B B2B 1 37
H7B C3B 1 75
H7B B8B 1 14
H7B B11B 1 77
H7B B12B 1 39
B2B H2B 1 32
B2B C3B 1 34
B2B H3B 1 80
B2B B4B 1 41
B2B B5B 1 82
B2B C6B 1 36
B2B H6B 1 84
B2B B8B 1 42
B2B B10B 1 86
B2B B11B 1 38
B2B H11B 1 88
B2B B12B 1 43
H2B C3B 1 16
H2B C6B 1 91
H2B B11B 1 45
C3B H3B 1 40
C3B B4B 1 93
C3B H4B 1 27
C3B B5B 1 95
C3B C6B 1 46
C3B B8B 1 97
C3B H8B 1 8
C3B B9B 1 99
C3B B11B 1 47
C3B B12B 1 101
H3B B4B 1 103
H3B B8B 1 49
B4B H4B 1 44
B4B B5B 1 105
B4B H5B 1 17
B4B C6B 1 107
B4B B8B 1 51
B4B H8B 1 109
B4B B9B 1 48
B4B B10B 1 111
B4B B12B 1 52
H4B B5B 1 113
H4B B8B 1 4
H4B B9B 1 115
B5B H5B 1 50
B5B C6B 1 53
B5B H6B 1 117
B5B B8B 1 29
B5B B9B 1 119
B5B B10B 1 54
B5B H10B 1 121
B5B B11B 1 18
B5B B12B 1 123
H5B C6B 1 125
H5B B9B 1 30
H5B B10B 1 127
C6B H6B 1 55
C6B B9B 1 56
C6B B10B 1 129
C6B H10B 1 10
C6B B11B 1 131
C6B H11B 1 57
C6B B12B 1 133
H6B B10B 1 135
H6B B11B 1 59
B8B H8B 1 58
B8B B9B 1 137
B8B B10B 1 19
B8B B11B 1 139
B8B B12B 1 60
B8B H12B 1 141
H8B B9B 1 143
H8B B12B 1 61
B9B B10B 1 145
B9B H10B 1 2
B9B B11B 1 147
B9B B12B 1 62
B9B H12B 1 149
B10B H10B 1 64
B10B B11B 1 150
B10B H11B 1 63
B10B B12B 1 151
B10B H12B 1 20
H10B B11B 1 65
H10B B12B 1 153
B11B H11B 1 68
B11B B12B 1 155
B11B H12B 1 66
H11B B12B 1 12
B12B H12B 1 72
S1S C1 1 74
S1S C3A 1 1
S1S C4A 1 76
S1S B4C 1 78
S1S B5C 1 79
S1S B8C 1 81
S1S B9C 1 3
S1S B10C 1 83
S1S B12C 1 85
O6A N1A 1 87
O6A C1 1 5
O6A C3A 1 89
O7A N1A 1 90
O7A C4A 1 92
O7A C5A 1 7
N1A B3A 1 13
N1A C1 1 9
N1A C3A 1 94
N1A C4A 1 96
N1A C5A 1 11
C1C H1C 1 15
C1C C7C 1 98
C1C B2C 1 100
C1C B3C 1 104
C1C H3C 1 106
C1C B4C 1 108
C1C H4C 1 110
C1C B5C 1 112
C1C H5C 1 114
C1C B6C 1 116
C1C H6C 1 118
C1C B8C 1 120
C1C B9C 1 122
C1C B10C 1 124
C1C B11C 1 126
C1C H2C 1 102
H1C B2C 1 128
H1C B3C 1 130
H1C B4C 1 132
H1C B5C 1 134
H1C B6C 1 136
C1 B3A 1 142
C1 C3A 1 22
C1 C4A 1 138
C1 C5A 1 140
C3A C4A 1 24
C3A C5A 1 146
C3A B9C 1 148
C4A C5A 1 26
C5A B3A 1 154
C7C H7C 1 28
C7C B2C 1 156
C7C B3C 1 158
C7C H3C 1 31
C7C B4C 1 67
C7C B6C 1 21
C7C B8C 1 69
C7C H8C 1 33
C7C B9C 1 70
C7C B10C 1 6
C7C B11C 1 71
C7C H11C 1 35
C7C B12C 1 73
C7C H12C 1 23
C7C H2C 1 157
H7C B2C 1 37
H7C B3C 1 75
H7C B8C 1 14
H7C B11C 1 77
H7C B12C 1 39
B2C B3C 1 34
B2C H3C 1 80
B2C B4C 1 41
B2C B5C 1 82
B2C B6C 1 36
B2C H6C 1 84
B2C B8C 1 42
B2C B10C 1 86
B2C B11C 1 38
B2C H11C 1 88
B2C B12C 1 43
B2C H2C 1 32
B3C H3C 1 40
B3C B4C 1 93
B3C H4C 1 27
B3C B5C 1 95
B3C B6C 1 46
B3C B8C 1 97
B3C H8C 1 8
B3C B9C 1 99
B3C B11C 1 47
B3C B12C 1 101
H3C B4C 1 103
H3C B8C 1 49
B4C H4C 1 44
B4C B5C 1 105
B4C H5C 1 17
B4C B6C 1 107
B4C B8C 1 51
B4C H8C 1 109
B4C B9C 1 48
B4C B10C 1 111
B4C B12C 1 52
H4C B5C 1 113
H4C B8C 1 4
H4C B9C 1 115
B5C H5C 1 50
B5C B6C 1 53
B5C H6C 1 117
B5C B8C 1 29
B5C B9C 1 119
B5C B10C 1 54
B5C H10C 1 121
B5C B11C 1 18
B5C B12C 1 123
H5C B6C 1 125
H5C B9C 1 30
H5C B10C 1 127
B6C H6C 1 55
B6C B9C 1 56
B6C B10C 1 129
B6C H10C 1 10
B6C B11C 1 131
B6C H11C 1 57
B6C B12C 1 133
H6C B10C 1 135
H6C B11C 1 59
B8C H8C 1 58
B8C B9C 1 137
B8C B10C 1 19
B8C B11C 1 139
B8C B12C 1 60
B8C H12C 1 141
H8C B9C 1 143
H8C B12C 1 61
B9C B10C 1 145
B9C H10C 1 2
B9C B11C 1 147
B9C B12C 1 62
B9C H12C 1 149
B10C H10C 1 64
B10C B11C 1 150
B10C H11C 1 63
B10C B12C 1 151
B10C H12C 1 20
H10C B11C 1 65
H10C B12C 1 153
B11C H11C 1 68
B11C B12C 1 155
B11C H12C 1 66
H11C B12C 1 12
B12C H12C 1 72
H2C B3C 1 16
H2C B6C 1 91
H2C B11C 1 45

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.7350 0.0003 0.0003
2 0.0400 2.5419 0.0085 0.0085
3 0.0200 1.8832 0.0052 0.0052
4 0.0400 2.5461 0.0021 0.0021
5 0.0200 1.2092 0.0004 0.0004
6 0.0400 2.8801 0.0105 0.0105
7 0.0200 1.1884 0.0123 0.0123
8 0.0400 2.5220 0.0037 0.0037
9 0.0200 1.3833 0.0010 0.0010
10 0.0400 2.5315 0.0108 0.0108
11 0.0200 1.4399 0.0050 0.0050
12 0.0400 2.5271 0.0254 0.0254
13 0.0200 1.5039 0.0236 0.0236
14 0.0400 2.5439 0.0035 0.0035
15 0.0200 1.1432 0.0232 0.0232
16 0.0400 2.5069 0.0019 0.0019
17 0.0400 2.5722 0.0125 0.0125
18 0.0400 2.8739 0.0206 0.0206
19 0.0400 2.8558 0.0126 0.0126
20 0.0400 2.5504 0.0103 0.0103
21 0.0400 2.7754 0.0237 0.0237
22 0.0200 1.5261 0.0089 0.0089
23 0.0400 2.5680 0.0222 0.0222
24 0.0200 1.3336 0.0009 0.0009
25 0.0200 0.9500 0.0000 0.0000
26 0.0200 1.4762 0.0117 0.0117
27 0.0400 2.4830 0.0340 0.0340
28 0.0200 1.1175 0.0025 0.0025
29 0.0400 2.8925 0.0181 0.0181
30 0.0400 2.5575 0.0024 0.0024
31 0.0400 2.4582 0.0129 0.0129
32 0.0200 1.1391 0.0191 0.0191
33 0.0400 2.5484 0.0031 0.0031
34 0.0200 1.6663 0.0190 0.0190
35 0.0400 2.5718 0.0073 0.0073
36 0.0200 1.7052 0.0057 0.0057
37 0.0400 2.5196 0.0254 0.0254
38 0.0200 1.7639 0.0151 0.0151
39 0.0400 2.5492 0.0001 0.0001
40 0.0200 1.1086 0.0114 0.0114
41 0.0400 2.8260 0.0398 0.0398
42 0.0400 2.8345 0.0210 0.0210
43 0.0400 2.8340 0.0328 0.0328
44 0.0200 1.1250 0.0050 0.0050
45 0.0400 2.5544 0.0037 0.0037
46 0.0400 2.6273 0.0253 0.0253
47 0.0400 2.7496 0.0044 0.0044
48 0.0200 1.7734 0.0125 0.0125
49 0.0400 2.4614 0.0250 0.0250
50 0.0200 1.1164 0.0036 0.0036
51 0.0400 1.7998 0.0257 0.0257
52 0.0400 2.8803 0.0135 0.0135
53 0.0400 1.7331 0.0199 0.0199
54 0.0400 1.7847 0.0081 0.0081
55 0.0200 1.1099 0.0101 0.0101
56 0.0400 2.7604 0.0051 0.0051
57 0.0400 2.5227 0.0121 0.0121
58 0.0200 1.1158 0.0042 0.0042
59 0.0400 2.4421 0.0033 0.0033
60 0.0200 1.7767 0.0174 0.0174
61 0.0400 2.5915 0.0163 0.0163
62 0.0200 1.7864 0.0095 0.0095
63 0.0400 2.5292 0.0212 0.0212
64 0.0200 1.1249 0.0049 0.0049
65 0.0400 2.5291 0.0135 0.0135
66 0.0400 2.5237 0.0207 0.0207
67 0.0400 2.8648 0.0177 0.0177
68 0.0200 1.1295 0.0095 0.0095
69 0.0400 1.7666 0.0103 0.0103
70 0.0400 2.8757 0.0072 0.0072
71 0.0400 1.7889 0.0101 0.0101
72 0.0200 1.1306 0.0106 0.0106
73 0.0400 1.7853 0.0127 0.0127
74 0.0400 2.7739 0.0204 0.0204
75 0.0400 2.5398 0.0026 0.0026
76 0.0400 2.8453 0.0109 0.0109
77 0.0400 2.5617 0.0009 0.0009
78 0.0400 3.1605 0.0137 0.0137
79 0.0400 3.0618 0.0191 0.0191
80 0.0400 2.4213 0.0119 0.0119
81 0.0400 3.2755 0.0122 0.0122
82 0.0400 2.8866 0.0008 0.0008
83 0.0400 3.1391 0.0143 0.0143
84 0.0400 2.4514 0.0243 0.0243
85 0.0400 3.2880 0.0012 0.0012
86 0.0400 2.8510 0.0126 0.0126
87 0.0400 2.3274 0.0129 0.0129
88 0.0400 2.5380 0.0172 0.0172
89 0.0400 2.4363 0.0018 0.0018
90 0.0400 2.3352 0.0030 0.0030
91 0.0400 2.5023 0.0205 0.0205
92 0.0400 2.4001 0.0071 0.0071
93 0.0400 1.7077 0.0081 0.0081
94 0.0400 2.3368 0.0036 0.0036
95 0.0400 2.7750 0.0269 0.0269
96 0.0400 2.3369 0.0080 0.0080
97 0.0400 1.7386 0.0359 0.0359
98 0.0400 2.8475 0.0305 0.0305
99 0.0400 2.7679 0.0108 0.0108
100 0.0400 1.7632 0.0232 0.0232
101 0.0400 2.7784 0.0157 0.0157
102 0.0400 2.5427 0.0155 0.0155
103 0.0400 2.4088 0.0207 0.0207
104 0.0400 1.6866 0.0089 0.0089
105 0.0400 1.7524 0.0207 0.0207
106 0.0400 2.4147 0.0131 0.0131
107 0.0400 2.7246 0.0138 0.0138
108 0.0400 1.7233 0.0280 0.0280
109 0.0400 2.5390 0.0020 0.0020
110 0.0400 2.5094 0.0129 0.0129
111 0.0400 2.8399 0.0261 0.0261
112 0.0400 1.7496 0.0292 0.0292
113 0.0400 2.5564 0.0049 0.0049
114 0.0400 2.5550 0.0015 0.0015
115 0.0400 2.5749 0.0099 0.0099
116 0.0400 1.6541 0.0464 0.0464
117 0.0400 2.4559 0.0157 0.0157
118 0.0400 2.4075 0.0206 0.0206
119 0.0400 1.7731 0.0059 0.0059
120 0.0400 2.8506 0.0002 0.0002
121 0.0400 2.5350 0.0042 0.0042
122 0.0400 2.8212 0.0473 0.0473
123 0.0400 2.9001 0.0049 0.0049
124 0.0400 2.8161 0.0488 0.0488
125 0.0400 2.5267 0.0054 0.0054
126 0.0400 2.8226 0.0658 0.0658
127 0.0400 2.5278 0.0213 0.0213
128 0.0400 2.5585 0.0014 0.0014
129 0.0400 1.7317 0.0256 0.0256
130 0.0400 2.4974 0.0024 0.0024
131 0.0400 1.7157 0.0019 0.0019
132 0.0400 2.4947 0.0306 0.0306
133 0.0400 2.7752 0.0155 0.0155
134 0.0400 2.5259 0.0259 0.0259
135 0.0400 2.4536 0.0100 0.0100
136 0.0400 2.4923 0.0313 0.0313
137 0.0400 1.7778 0.0063 0.0063
138 0.0400 2.3155 0.0117 0.0117
139 0.0400 2.8455 0.0333 0.0333
140 0.0400 2.2997 0.0110 0.0110
141 0.0400 2.5639 0.0103 0.0103
142 0.0400 2.5217 0.0281 0.0281
143 0.0400 2.5607 0.0027 0.0027
144 0.0400 2.0339 0.0000 0.0000
145 0.0400 1.7515 0.0214 0.0214
146 0.0400 2.2967 0.0084 0.0084
147 0.0400 2.8331 0.0514 0.0514
148 0.0400 2.9141 0.0278 0.0278
149 0.0400 2.5762 0.0052 0.0052
150 0.0400 1.7484 0.0290 0.0290
151 0.0400 1.7677 0.0130 0.0130
152 0.0400 2.1562 0.0000 0.0000
153 0.0400 2.5640 0.0055 0.0055
154 0.0400 2.6489 0.0637 0.0637
155 0.0400 1.7397 0.0328 0.0328
156 0.0400 1.7389 0.0304 0.0304
157 0.0400 2.5434 0.0013 0.0013
158 0.0400 1.7097 0.0078 0.0078

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2084876'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.01 svn.r985b505f for OlexSys, GUI svn.r6225)
;
_chemical_formula_moiety         'C12 H14 B10 Cl F4 N O2 S'
_chemical_formula_sum            'C12 H14 B10 Cl F4 N O2 S'
_chemical_formula_weight         456.005
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.1932000070810318
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21559999883174896
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974975586
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.2775999903678894
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000825971365
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.529000282287598
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.2508000135421753
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.8669000267982483
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.919(3)
_cell_length_b                   9.852(2)
_cell_length_c                   14.708(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.775(4)
_cell_angle_gamma                90
_cell_volume                     1946.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7712
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.212
_cell_measurement_theta_min      2.563
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       prism
_exptl_crystal_F_000             913.591
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.9926
_diffrn_reflns_Laue_measured_fraction_max 0.9830
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21943
_diffrn_reflns_point_group_measured_fraction_full 0.9926
_diffrn_reflns_point_group_measured_fraction_max 0.9830
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         2.56
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.9926
_diffrn_measured_fraction_theta_max 0.9830
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -20
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4257
_reflns_number_total             5257
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.4592
_refine_diff_density_min         -0.3304
_refine_diff_density_rms         0.0657
_refine_ls_d_res_high            0.7255
_refine_ls_d_res_low             7.9450
_refine_ls_goodness_of_fit_ref   1.0352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.0352
_refine_ls_shift/su_max          0.0011
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+0.2222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1096
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H5bc)=Sof(H5bd)=Sof(S1)=Sof(C2)=Sof(H2a)=1-FVAR(1)
 Sof(S1R)=Sof(C4)=Sof(H4)=Sof(H5aa)=Sof(H5ab)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C4(H4), C2(H2a)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5aa,H5ab), C5(H5bc,H5bd)
3.c Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), C13(H13), B5(H5), B6(H6), B7(H7), C14(H14), B9(H9), B10(H10),
 B11(H11), B12(H12)
;
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_refinement_flags_posn
_atom_site_disorder_group
Cl1 Cl 0.05455(3) 0.96250(4) 0.14153(3) 0.03439(12) Uani 1.000000 . .
S1R S 0.36582(4) 0.57552(4) 0.46569(3) 0.02514(18) Uani 0.953(3) . 1
F1 F 0.15811(8) 0.64405(10) 0.43636(7) 0.0363(2) Uani 1.000000 . .
F2 F 0.02531(7) 0.80504(10) 0.29602(8) 0.0365(2) Uani 1.000000 . .
F3 F 0.25609(6) 0.89840(9) 0.16519(6) 0.02563(19) Uani 1.000000 . .
F4 F 0.39153(6) 0.74580(9) 0.30883(6) 0.0269(2) Uani 1.000000 . .
O1 O 0.63167(8) 0.91103(10) 0.67327(7) 0.0240(2) Uani 1.000000 . .
O2 O 0.48397(8) 0.51101(10) 0.69207(8) 0.0244(2) Uani 1.000000 . .
N1 N 0.58054(8) 0.70205(10) 0.70602(8) 0.0166(2) Uani 1.000000 . .
B1 B 0.64678(12) 0.63838(15) 0.91465(11) 0.0187(3) Uani 1.000000 . .
H1 H 0.57022(12) 0.62650(15) 0.90994(11) 0.0224(3) Uiso 1.000000 R .
B2 B 0.70249(12) 0.51211(15) 0.86837(12) 0.0197(3) Uani 1.000000 . .
H2 H 0.66344(12) 0.41522(15) 0.83343(12) 0.0236(4) Uiso 1.000000 R .
C3 C 0.49528(10) 0.62015(13) 0.66150(10) 0.0189(3) Uani 1.000000 . .
C4 C 0.41925(10) 0.69503(13) 0.56973(10) 0.0166(3) Uani 0.953(3) . 1
H4 H 0.36509(10) 0.73018(13) 0.58610(10) 0.0199(4) Uiso 0.953(3) R 1
C5 C 0.47532(11) 0.81448(14) 0.55442(10) 0.0218(3) Uani 1.000000 . .
H5aa H 0.48866(11) 0.79979(14) 0.49485(10) 0.0262(3) Uiso 0.953(3) R 1
H5ab H 0.43674(11) 0.89941(14) 0.54464(10) 0.0262(3) Uiso 0.953(3) R 1
H5bc H 0.42275(11) 0.86596(14) 0.56342(10) 0.0262(3) Uiso 0.047(3) R 2
H5bd H 0.48471(11) 0.85552(14) 0.49773(10) 0.0262(3) Uiso 0.047(3) R 2
C6 C 0.57083(10) 0.82128(13) 0.64929(9) 0.0176(3) Uani 1.000000 . .
C7 C 0.27818(11) 0.68591(13) 0.37552(10) 0.0224(3) Uani 1.000000 . .
C8 C 0.18351(12) 0.70469(14) 0.36915(10) 0.0249(3) Uani 1.000000 . .
C9 C 0.11494(11) 0.78743(15) 0.29787(11) 0.0245(3) Uani 1.000000 . .
C10 C 0.13831(11) 0.85526(14) 0.22805(10) 0.0220(3) Uani 1.000000 . .
C11 C 0.23217(11) 0.83655(13) 0.23253(10) 0.0204(3) Uani 1.000000 . .
C12 C 0.30097(10) 0.75574(13) 0.30594(10) 0.0204(3) Uani 1.000000 . .
B3 B 0.66475(11) 0.66967(14) 0.80487(11) 0.0166(3) Uani 1.000000 . .
C13 C 0.69644(10) 0.78686(13) 0.90069(10) 0.0183(3) Uani 1.000000 . .
H13 H 0.64960(10) 0.88064(13) 0.88469(10) 0.0220(3) Uiso 1.000000 R .
B5 B 0.74269(13) 0.72147(16) 1.01887(12) 0.0227(3) Uani 1.000000 . .
H5 H 0.72934(13) 0.76386(16) 1.08258(12) 0.0273(4) Uiso 1.000000 R .
B6 B 0.74999(13) 0.54440(15) 1.00075(12) 0.0222(3) Uani 1.000000 . .
H6 H 0.74205(13) 0.46820(15) 1.05328(12) 0.0266(4) Uiso 1.000000 R .
B7 B 0.78149(12) 0.59608(16) 0.82424(12) 0.0222(3) Uani 1.000000 . .
H7 H 0.79472(12) 0.55643(16) 0.75974(12) 0.0267(4) Uiso 1.000000 R .
C14 C 0.77270(10) 0.76259(13) 0.84876(10) 0.0195(3) Uani 1.000000 . .
H14 H 0.77964(10) 0.83904(13) 0.79582(10) 0.0234(3) Uiso 1.000000 R .
B9 B 0.82081(13) 0.80536(16) 0.97421(12) 0.0237(3) Uani 1.000000 . .
H9 H 0.85842(13) 0.90387(16) 1.00705(12) 0.0284(4) Uiso 1.000000 R .
B10 B 0.85836(13) 0.64813(16) 1.03805(13) 0.0253(3) Uani 1.000000 . .
H10 H 0.92218(13) 0.64079(16) 1.11494(13) 0.0303(4) Uiso 1.000000 R .
B11 B 0.83349(13) 0.51823(16) 0.94505(13) 0.0246(3) Uani 1.000000 . .
H11 H 0.88092(13) 0.42505(16) 0.96095(13) 0.0295(4) Uiso 1.000000 R .
B12 B 0.87681(13) 0.67999(17) 0.92831(13) 0.0262(3) Uani 1.000000 . .
H12 H 0.95267(13) 0.69545(17) 0.93195(13) 0.0314(4) Uiso 1.000000 R .
S1 S 0.3312(10) 0.5959(11) 0.4828(8) 0.033(3) Uiso 0.047(3) . 2
C2 C 0.444(2) 0.666(3) 0.531(2) 0.019(6) Uiso 0.047(3) . 2
H2a H 0.484(2) 0.622(3) 0.499(2) 0.023(7) Uiso 0.047(3) R 2


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
Cl1 C10 1.7071(15) . ?
S1R C4 1.8172(14) . ?
S1R C7 1.7730(15) . ?
F1 C8 1.3430(16) . ?
F2 C9 1.3369(17) . ?
F3 C11 1.3369(15) . ?
F4 C12 1.3367(16) . ?
O1 C6 1.2048(16) . ?
O2 C3 1.2054(17) . ?
N1 C3 1.4047(17) . ?
N1 C6 1.4114(16) . ?
N1 B3 1.4851(18) . ?
B1 H1 1.1200 . ?
B1 B2 1.787(2) . ?
B1 B3 1.775(2) . ?
B1 C13 1.692(2) . ?
B1 B5 1.778(2) . ?
B1 B6 1.771(2) . ?
B2 H2 1.1200 . ?
B2 B3 1.773(2) . ?
B2 B6 1.787(2) . ?
B2 B7 1.778(2) . ?
B2 B11 1.783(2) . ?
C3 C4 1.5237(19) . ?
C3 C2 1.79(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.5163(18) . ?
C5 H5aa 0.9900 . ?
C5 H5ab 0.9900 . ?
C5 H5bc 0.9900 . ?
C5 H5bd 0.9900 . ?
C5 C6 1.5010(19) . ?
C5 C2 1.53(3) . ?
C7 C8 1.387(2) . ?
C7 C12 1.3925(19) . ?
C7 S1 1.678(10) . ?
C8 C9 1.370(2) . ?
C9 C10 1.391(2) . ?
C10 C11 1.385(2) . ?
C11 C12 1.375(2) . ?
B3 C13 1.7215(19) . ?
B3 B7 1.791(2) . ?
B3 C14 1.716(2) . ?
C13 H13 1.1200 . ?
C13 B5 1.694(2) . ?
C13 C14 1.6404(19) . ?
C13 B9 1.703(2) . ?
B5 H5 1.1200 . ?
B5 B6 1.775(2) . ?
B5 B9 1.772(2) . ?
B5 B10 1.777(2) . ?
B6 H6 1.1200 . ?
B6 B10 1.785(2) . ?
B6 B11 1.782(2) . ?
B7 H7 1.1200 . ?
B7 C14 1.697(2) . ?
B7 B11 1.774(2) . ?
B7 B12 1.776(2) . ?
C14 H14 1.1200 . ?
C14 B9 1.716(2) . ?
C14 B12 1.692(2) . ?
B9 H9 1.1200 . ?
B9 B10 1.771(2) . ?
B9 B12 1.780(2) . ?
B10 H10 1.1200 . ?
B10 B11 1.790(2) . ?
B10 B12 1.779(2) . ?
B11 H11 1.1200 . ?
B11 B12 1.777(2) . ?
B12 H12 1.1200 . ?
S1 C2 1.66(3) . ?
C2 H2a 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1R C4 98.23(6) . . ?
C6 N1 C3 111.30(11) . . ?
B3 N1 C3 122.82(11) . . ?
B3 N1 C6 125.67(11) . . ?
B2 B1 H1 122.30(7) . . ?
B3 B1 H1 121.02(7) . . ?
B3 B1 B2 59.68(8) . . ?
C13 B1 H1 124.85(7) . . ?
C13 B1 B2 104.77(10) . . ?
C13 B1 B3 59.48(8) . . ?
B5 B1 H1 121.22(7) . . ?
B5 B1 B2 108.40(11) . . ?
B5 B1 B3 108.73(11) . . ?
B5 B1 C13 58.38(8) . . ?
B6 B1 H1 122.40(7) . . ?
B6 B1 B2 60.30(9) . . ?
B6 B1 B3 108.24(11) . . ?
B6 B1 C13 104.38(11) . . ?
B6 B1 B5 60.04(9) . . ?
H2 B2 B1 122.19(7) . . ?
B3 B2 B1 59.82(8) . . ?
B3 B2 H2 121.46(7) . . ?
B6 B2 B1 59.40(9) . . ?
B6 B2 H2 122.16(7) . . ?
B6 B2 B3 107.62(10) . . ?
B7 B2 B1 107.88(10) . . ?
B7 B2 H2 121.63(7) . . ?
B7 B2 B3 60.60(9) . . ?
B7 B2 B6 107.65(11) . . ?
B11 B2 B1 107.39(11) . . ?
B11 B2 H2 121.85(7) . . ?
B11 B2 B3 108.26(11) . . ?
B11 B2 B6 59.90(9) . . ?
B11 B2 B7 59.79(9) . . ?
N1 C3 O2 125.72(13) . . ?
C4 C3 O2 126.25(12) . . ?
C4 C3 N1 108.01(11) . . ?
C2 C3 O2 124.1(9) . . ?
C2 C3 N1 103.6(9) . . ?
C2 C3 C4 28.5(10) . . ?
C3 C4 S1R 108.49(9) . . ?
H4 C4 S1R 108.82(5) . . ?
H4 C4 C3 108.82(7) . . ?
C5 C4 S1R 116.50(10) . . ?
C5 C4 C3 105.13(11) . . ?
C5 C4 H4 108.82(8) . . ?
H5aa C5 C4 110.75(7) . . ?
H5ab C5 C4 110.75(8) . . ?
H5ab C5 H5aa 108.8 . . ?
H5bc C5 C4 81.81(8) . . ?
H5bc C5 H5aa 132.0 . . ?
H5bc C5 H5ab 30.9 . . ?
H5bd C5 C4 137.00(7) . . ?
H5bd C5 H5aa 32.6 . . ?
H5bd C5 H5ab 79.5 . . ?
H5bd C5 H5bc 108.3 . . ?
C6 C5 C4 104.99(11) . . ?
C6 C5 H5aa 110.75(7) . . ?
C6 C5 H5ab 110.75(7) . . ?
C6 C5 H5bc 109.87(7) . . ?
C6 C5 H5bd 109.87(7) . . ?
C2 C5 C4 32.6(12) . . ?
C2 C5 H5aa 79.5(12) . . ?
C2 C5 H5ab 132.5(11) . . ?
C2 C5 H5bc 109.9(12) . . ?
C2 C5 H5bd 109.9(11) . . ?
C2 C5 C6 109.1(11) . . ?
N1 C6 O1 124.56(12) . . ?
C5 C6 O1 126.49(12) . . ?
C5 C6 N1 108.92(11) . . ?
C8 C7 S1R 122.04(11) . . ?
C12 C7 S1R 121.10(12) . . ?
C12 C7 C8 116.84(13) . . ?
S1 C7 S1R 23.1(5) . . ?
S1 C7 C8 100.6(5) . . ?
S1 C7 C12 141.9(5) . . ?
C7 C8 F1 119.74(13) . . ?
C9 C8 F1 118.17(14) . . ?
C9 C8 C7 122.06(13) . . ?
C8 C9 F2 120.01(13) . . ?
C10 C9 F2 119.50(14) . . ?
C10 C9 C8 120.49(14) . . ?
C9 C10 Cl1 120.70(12) . . ?
C11 C10 Cl1 121.00(11) . . ?
C11 C10 C9 118.27(13) . . ?
C10 C11 F3 119.61(12) . . ?
C12 C11 F3 119.81(13) . . ?
C12 C11 C10 120.58(12) . . ?
C7 C12 F4 120.45(13) . . ?
C11 C12 F4 117.82(12) . . ?
C11 C12 C7 121.73(13) . . ?
B1 B3 N1 121.98(12) . . ?
B2 B3 N1 130.06(11) . . ?
B2 B3 B1 60.50(8) . . ?
C13 B3 N1 118.14(11) . . ?
C13 B3 B1 57.86(8) . . ?
C13 B3 B2 104.17(10) . . ?
B7 B3 N1 126.36(11) . . ?
B7 B3 B1 107.82(11) . . ?
B7 B3 B2 59.84(9) . . ?
B7 B3 C13 103.85(10) . . ?
C14 B3 N1 120.65(11) . . ?
C14 B3 B1 103.81(10) . . ?
C14 B3 B2 103.76(10) . . ?
C14 B3 C13 57.01(8) . . ?
C14 B3 B7 57.83(8) . . ?
B3 C13 B1 62.66(8) . . ?
H13 C13 B1 118.20(7) . . ?
H13 C13 B3 117.20(7) . . ?
B5 C13 B1 63.33(9) . . ?
B5 C13 B3 115.43(10) . . ?
B5 C13 H13 117.90(7) . . ?
C14 C13 B1 111.06(10) . . ?
C14 C13 B3 61.32(8) . . ?
C14 C13 H13 121.20(6) . . ?
C14 C13 B5 111.52(11) . . ?
B9 C13 B1 115.42(11) . . ?
B9 C13 B3 115.28(11) . . ?
B9 C13 H13 116.94(7) . . ?
B9 C13 B5 62.87(9) . . ?
B9 C13 C14 61.74(9) . . ?
C13 B5 B1 58.28(8) . . ?
H5 B5 B1 121.59(7) . . ?
H5 B5 C13 125.13(7) . . ?
B6 B5 B1 59.79(9) . . ?
B6 B5 C13 104.11(10) . . ?
B6 B5 H5 122.47(7) . . ?
B9 B5 B1 107.93(11) . . ?
B9 B5 C13 58.82(9) . . ?
B9 B5 H5 121.41(7) . . ?
B9 B5 B6 108.03(11) . . ?
B10 B5 B1 108.16(11) . . ?
B10 B5 C13 104.58(11) . . ?
B10 B5 H5 122.18(7) . . ?
B10 B5 B6 60.35(9) . . ?
B10 B5 B9 59.90(9) . . ?
B2 B6 B1 60.30(8) . . ?
B5 B6 B1 60.17(9) . . ?
B5 B6 B2 108.50(10) . . ?
H6 B6 B1 121.59(7) . . ?
H6 B6 B2 121.43(7) . . ?
H6 B6 B5 121.55(7) . . ?
B10 B6 B1 108.06(11) . . ?
B10 B6 B2 108.29(11) . . ?
B10 B6 B5 59.86(9) . . ?
B10 B6 H6 121.67(7) . . ?
B11 B6 B1 108.13(11) . . ?
B11 B6 B2 59.92(9) . . ?
B11 B6 B5 108.18(11) . . ?
B11 B6 H6 121.66(7) . . ?
B11 B6 B10 60.24(10) . . ?
B3 B7 B2 59.56(8) . . ?
H7 B7 B2 122.41(7) . . ?
H7 B7 B3 121.58(7) . . ?
C14 B7 B2 104.34(10) . . ?
C14 B7 B3 58.86(8) . . ?
C14 B7 H7 125.13(7) . . ?
B11 B7 B2 60.25(9) . . ?
B11 B7 B3 107.80(11) . . ?
B11 B7 H7 122.42(7) . . ?
B11 B7 C14 104.22(11) . . ?
B12 B7 B2 108.15(11) . . ?
B12 B7 B3 107.90(11) . . ?
B12 B7 H7 121.48(7) . . ?
B12 B7 C14 58.26(9) . . ?
B12 B7 B11 60.05(9) . . ?
C13 C14 B3 61.67(8) . . ?
B7 C14 B3 63.31(9) . . ?
B7 C14 C13 111.91(10) . . ?
H14 C14 B3 116.91(7) . . ?
H14 C14 C13 121.21(6) . . ?
H14 C14 B7 117.61(7) . . ?
B9 C14 B3 114.89(11) . . ?
B9 C14 C13 60.93(9) . . ?
B9 C14 B7 115.53(11) . . ?
B9 C14 H14 117.41(7) . . ?
B12 C14 B3 115.64(11) . . ?
B12 C14 C13 111.23(11) . . ?
B12 C14 B7 63.22(9) . . ?
B12 C14 H14 118.01(7) . . ?
B12 C14 B9 62.98(9) . . ?
B5 B9 C13 58.31(9) . . ?
C14 B9 C13 57.33(8) . . ?
C14 B9 B5 104.42(11) . . ?
H9 B9 C13 124.73(7) . . ?
H9 B9 B5 122.09(7) . . ?
H9 B9 C14 124.99(7) . . ?
B10 B9 C13 104.42(11) . . ?
B10 B9 B5 60.19(9) . . ?
B10 B9 C14 104.07(11) . . ?
B10 B9 H9 123.06(8) . . ?
B12 B9 C13 104.26(11) . . ?
B12 B9 B5 108.04(11) . . ?
B12 B9 C14 57.85(9) . . ?
B12 B9 H9 122.35(8) . . ?
B12 B9 B10 60.13(9) . . ?
B6 B10 B5 59.79(9) . . ?
B9 B10 B5 59.91(9) . . ?
B9 B10 B6 107.60(11) . . ?
H10 B10 B5 121.81(7) . . ?
H10 B10 B6 122.14(7) . . ?
H10 B10 B9 121.72(8) . . ?
B11 B10 B5 107.77(12) . . ?
B11 B10 B6 59.79(9) . . ?
B11 B10 B9 107.91(11) . . ?
B11 B10 H10 121.88(7) . . ?
B12 B10 B5 107.87(11) . . ?
B12 B10 B6 107.38(12) . . ?
B12 B10 B9 60.19(9) . . ?
B12 B10 H10 121.90(8) . . ?
B12 B10 B11 59.70(10) . . ?
B6 B11 B2 60.18(9) . . ?
B7 B11 B2 59.96(9) . . ?
B7 B11 B6 108.01(11) . . ?
B10 B11 B2 108.27(11) . . ?
B10 B11 B6 59.97(9) . . ?
B10 B11 B7 108.13(11) . . ?
H11 B11 B2 121.58(7) . . ?
H11 B11 B6 121.81(7) . . ?
H11 B11 B7 121.65(7) . . ?
H11 B11 B10 121.61(7) . . ?
B12 B11 B2 107.91(11) . . ?
B12 B11 B6 107.64(11) . . ?
B12 B11 B7 60.03(9) . . ?
B12 B11 B10 59.84(9) . . ?
B12 B11 H11 121.96(8) . . ?
C14 B12 B7 58.52(9) . . ?
B9 B12 B7 108.53(12) . . ?
B9 B12 C14 59.17(9) . . ?
B10 B12 B7 108.53(12) . . ?
B10 B12 C14 104.75(11) . . ?
B10 B12 B9 59.69(9) . . ?
B11 B12 B7 59.92(9) . . ?
B11 B12 C14 104.32(11) . . ?
B11 B12 B9 108.11(12) . . ?
B11 B12 B10 60.46(9) . . ?
H12 B12 B7 121.21(7) . . ?
H12 B12 C14 124.91(7) . . ?
H12 B12 B9 121.23(8) . . ?
H12 B12 B10 122.16(8) . . ?
H12 B12 B11 122.43(8) . . ?
C2 S1 C7 99.0(11) . . ?
C5 C2 C3 92.8(15) . . ?
S1 C2 C3 103.4(16) . . ?
S1 C2 C5 130(2) . . ?
H2a C2 C3 109.2(10) . . ?
H2a C2 C5 109.2(12) . . ?
H2a C2 S1 109.2(13) . . ?

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
Cl1 C10 C9 F2 1.02(13) . . . . ?
Cl1 C10 C9 C8 -177.99(11) . . . . ?
Cl1 C10 C11 F3 -3.12(12) . . . . ?
Cl1 C10 C11 C12 176.45(10) . . . . ?
S1R C4 C3 O2 -45.84(12) . . . . ?
S1R C4 C3 N1 135.50(9) . . . . ?
S1R C4 C3 C2 50.2(19) . . . . ?
S1R C4 C5 C6 -132.84(11) . . . . ?
S1R C4 C5 C2 -31(2) . . . . ?
S1R C7 C8 F1 3.81(12) . . . . ?
S1R C7 C8 C9 -178.37(11) . . . . ?
S1R C7 C12 F4 -3.17(12) . . . . ?
S1R C7 C12 C11 176.82(10) . . . . ?
S1R C7 S1 C2 58.7(16) . . . . ?
F1 C8 C7 C12 -177.62(12) . . . . ?
F1 C8 C7 S1 -5.3(4) . . . . ?
F1 C8 C9 F2 -0.57(15) . . . . ?
F1 C8 C9 C10 178.43(12) . . . . ?
F2 C9 C8 C7 -178.42(12) . . . . ?
F2 C9 C10 C11 179.17(13) . . . . ?
F3 C11 C10 C9 178.73(12) . . . . ?
F3 C11 C12 F4 2.13(14) . . . . ?
F3 C11 C12 C7 -177.87(12) . . . . ?
F4 C12 C7 C8 178.24(12) . . . . ?
F4 C12 C7 S1 10.5(7) . . . . ?
F4 C12 C11 C10 -177.45(11) . . . . ?
O1 C6 N1 C3 176.81(14) . . . . ?
O1 C6 N1 B3 1.94(17) . . . . ?
O1 C6 C5 C4 -170.67(15) . . . . ?
O1 C6 C5 C2 155.4(12) . . . . ?
O2 C3 N1 C6 177.96(14) . . . . ?
O2 C3 N1 B3 -7.00(17) . . . . ?
O2 C3 C4 C5 -171.14(15) . . . . ?
N1 C3 C4 C5 10.21(11) . . . . ?
N1 C6 C5 C4 11.24(11) . . . . ?
N1 C6 C5 C2 -22.7(12) . . . . ?
B1 C13 B5 B6 40.07(11) . . . . ?
B1 C13 B5 B9 142.84(12) . . . . ?
B1 C13 B5 B10 102.58(10) . . . . ?
B1 C13 C14 B3 39.49(11) . . . . ?
B1 C13 C14 B7 -0.44(12) . . . . ?
B1 C13 C14 B9 -108.37(14) . . . . ?
B1 C13 C14 B12 -69.04(12) . . . . ?
B1 B5 C13 B3 -36.11(11) . . . . ?
B1 B5 C13 C14 -103.55(9) . . . . ?
B1 B5 C13 B9 -142.84(11) . . . . ?
B2 B7 C14 B3 -40.06(11) . . . . ?
B2 B7 C14 C13 -0.84(12) . . . . ?
B2 B7 C14 B9 66.31(12) . . . . ?
B2 B7 C14 B12 102.70(14) . . . . ?
C3 C4 C5 C6 -12.71(11) . . . . ?
C3 C4 C5 C2 89(2) . . . . ?
C3 C2 C5 C4 -55.3(14) . . . . ?
C3 C2 C5 C6 32.9(14) . . . . ?
C3 C2 S1 C7 161.8(13) . . . . ?
C4 C5 C2 S1 55(2) . . . . ?
C5 C2 S1 C7 56(2) . . . . ?
C7 C8 C9 C10 0.58(16) . . . . ?
C7 C12 C11 C10 2.56(15) . . . . ?
C8 C9 C10 C11 0.15(16) . . . . ?
C9 C10 C11 C12 -1.69(15) . . . . ?
B3 C13 B5 B6 3.96(12) . . . . ?
B3 C13 B5 B9 106.73(15) . . . . ?
B3 C13 B5 B10 66.47(12) . . . . ?
B3 C13 C14 B7 -39.93(11) . . . . ?
B3 C13 C14 B9 -147.86(11) . . . . ?
B3 C13 C14 B12 -108.54(9) . . . . ?
B3 B7 C14 C13 39.22(10) . . . . ?
B3 B7 C14 B9 106.37(10) . . . . ?
B3 B7 C14 B12 142.76(11) . . . . ?
B3 C14 C13 B5 108.08(9) . . . . ?
B3 C14 C13 B9 147.86(11) . . . . ?
B3 C14 B7 B11 -102.44(9) . . . . ?
B3 C14 B7 B12 -142.76(12) . . . . ?
B3 C14 B12 B7 36.85(12) . . . . ?
B3 C14 B12 B9 -106.21(16) . . . . ?
B3 C14 B12 B10 -66.11(12) . . . . ?
B3 C14 B12 B11 -3.43(11) . . . . ?
C13 C14 B7 B11 -63.22(11) . . . . ?
C13 C14 B7 B12 -103.54(15) . . . . ?
C13 C14 B12 B7 104.62(15) . . . . ?
C13 C14 B12 B9 -38.44(13) . . . . ?
C13 C14 B12 B10 1.66(11) . . . . ?
C13 C14 B12 B11 64.34(11) . . . . ?
B7 C14 B12 B9 -143.06(13) . . . . ?
B7 C14 B12 B10 -102.96(10) . . . . ?
B7 C14 B12 B11 -40.28(11) . . . . ?
B7 B12 C14 B9 143.06(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
