#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:31:38 +0100 (Sun 04 de Feb de 2024) $
#$Revision: 289642 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/78/7247876.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247876
loop_
_publ_author_name
'Ye, Kaishun'
'Li, Gang'
'Li, Feiyang'
'Shi, Chao'
'Jiang, Zhen'
'Zhang, Fuzheng'
'Li, Qiuxia'
'Su, Jie'
'Song, Dandan'
'Yuan, Aihua'
_publ_section_title
;
 B-embedded disulfide-bridged π-conjugated compounds: structures and
 optical tuning.
;
_journal_issue                   3
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              2395
_journal_page_last               2401
_journal_paper_doi               10.1039/d3cp05304k
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C36 H24 B N S2'
_chemical_formula_sum            'C36 H24 B N S2'
_chemical_formula_weight         545.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-24 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.921(3)
_cell_angle_beta                 97.005(3)
_cell_angle_gamma                98.421(3)
_cell_formula_units_Z            4
_cell_length_a                   12.1328(6)
_cell_length_b                   12.2744(5)
_cell_length_c                   19.0272(9)
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.32
_cell_measurement_theta_min      3.73
_cell_volume                     2684.0(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28738
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        65.999
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_min         2.425
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0107
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0990 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.1227.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1537P)²+0.0837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7385
_reflns_number_total             9347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp05304k2.cif
_cod_data_source_block           BS-N
_cod_depositor_comments
'Adding full bibliography for 7247875--7247876.cif.'
_cod_database_code               7247876
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C39(H39), C16(H16), C38(H38), C15(H15), C7(H7), C1(H1), C5(H5), C8(H8),
 C40(H40), C2(H2), C68(H68), C60(H60), C13(H13), C18(H18), C51(H51), C9(H9),
 C11(H11), C56(H56), C20(H20), C4(H4), C63(H63), C32(H32), C54(H54), C10(H10),
 C24(H24), C44(H44), C66(H66), C3(H3), C71(H71), C42(H42), C46(H46), C41(H41),
 C50(H50), C53(H53), C70(H70), C64(H64), C48(H48), C69(H69), C65(H65), C45(H45),
  C28(H28), C26(H26), C33(H33), C29(H29), C47(H47), C27(H27), C34(H34), C35(H35)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S4 S 0.30298(7) 0.51572(7) 0.92891(4) 0.0669(2) Uani 1 1 d . . . . .
S3 S 0.23551(7) 0.49423(7) 0.62954(4) 0.0668(2) Uani 1 1 d . . . . .
S2 S 0.81310(7) 0.58680(8) 0.86302(4) 0.0701(3) Uani 1 1 d . . . . .
S1 S 0.59030(7) 0.40575(8) 0.57483(4) 0.0754(3) Uani 1 1 d . . . . .
N1 N 0.2783(2) 0.9963(2) 0.80147(14) 0.0634(6) Uani 1 1 d . . . . .
N2 N 0.7035(2) 0.0154(2) 0.71159(14) 0.0665(6) Uani 1 1 d . . . . .
C39 C 0.7373(3) -0.0655(3) 0.88803(18) 0.0677(7) Uani 1 1 d . . . . .
H39 H 0.6941 -0.0758 0.9251 0.081 Uiso 1 1 calc R . . . .
C16 C 0.4462(2) 0.7743(3) 0.82505(17) 0.0620(7) Uani 1 1 d . . . . .
H16 H 0.4697 0.7398 0.8626 0.074 Uiso 1 1 calc R . . . .
C12 C 0.3108(2) 1.0856(3) 0.86764(15) 0.0596(7) Uani 1 1 d . . . . .
C38 C 0.6893(3) -0.0339(3) 0.82785(17) 0.0625(7) Uani 1 1 d . . . . .
H38 H 0.6127 -0.0244 0.8233 0.075 Uiso 1 1 calc R . . . .
C62 C 0.2282(3) 0.6284(3) 0.93352(17) 0.0629(7) Uani 1 1 d . . . . .
C15 C 0.3807(2) 0.8582(3) 0.83964(17) 0.0627(7) Uani 1 1 d . . . . .
H15 H 0.3602 0.8805 0.8869 0.075 Uiso 1 1 calc R . . . .
C61 C 0.1793(2) 0.6586(3) 0.87125(17) 0.0624(7) Uani 1 1 d . . . . .
C59 C 0.2893(2) 0.4577(3) 0.70897(16) 0.0603(7) Uani 1 1 d . . . . .
C6 C 0.2005(2) 1.0122(3) 0.74370(16) 0.0588(6) Uani 1 1 d . . . . .
C14 C 0.3447(2) 0.9101(3) 0.78546(17) 0.0608(7) Uani 1 1 d . . . . .
C19 C 0.5538(2) 0.6544(3) 0.74201(17) 0.0611(7) Uani 1 1 d . . . . .
C7 C 0.2286(3) 1.1353(3) 0.90214(17) 0.0667(7) Uani 1 1 d . . . . .
H7 H 0.1509 1.1068 0.8829 0.080 Uiso 1 1 calc R . . . .
C17 C 0.4782(2) 0.7397(3) 0.75617(17) 0.0609(7) Uani 1 1 d . . . . .
C1 C 0.1221(2) 0.9200(3) 0.69962(17) 0.0631(7) Uani 1 1 d . . . . .
H1 H 0.1193 0.8466 0.7082 0.076 Uiso 1 1 calc R . . . .
C55 C 0.4198(2) 0.3509(3) 0.75556(17) 0.0606(7) Uani 1 1 d . . . . .
C5 C 0.2017(3) 1.1200(3) 0.73126(17) 0.0652(7) Uani 1 1 d . . . . .
H5 H 0.2546 1.1838 0.7616 0.078 Uiso 1 1 calc R . . . .
C52 C 0.4965(2) 0.2666(3) 0.74239(17) 0.0612(7) Uani 1 1 d . . . . .
C57 C 0.3224(3) 0.4715(3) 0.83727(17) 0.0617(7) Uani 1 1 d . . . . .
C8 C 0.2594(3) 1.2254(3) 0.96398(17) 0.0720(8) Uani 1 1 d . . . . .
H8 H 0.2027 1.2599 0.9863 0.086 Uiso 1 1 calc R . . . .
C40 C 0.8481(3) -0.0822(3) 0.89426(18) 0.0706(8) Uani 1 1 d . . . . .
H40 H 0.8806 -0.1057 0.9349 0.085 Uiso 1 1 calc R . . . .
C2 C 0.0474(3) 0.9356(3) 0.64273(17) 0.0673(7) Uani 1 1 d . . . . .
H2 H -0.0056 0.8721 0.6123 0.081 Uiso 1 1 calc R . . . .
C68 C -0.0029(3) 0.6398(3) 0.72951(18) 0.0649(7) Uani 1 1 d . . . . .
H68 H -0.0252 0.6602 0.7764 0.078 Uiso 1 1 calc R . . . .
C58 C 0.2633(2) 0.5051(3) 0.77944(16) 0.0596(7) Uani 1 1 d . . . . .
C72 C 0.1223(3) 0.5629(3) 0.65240(17) 0.0627(7) Uani 1 1 d . . . . .
C60 C 0.3643(3) 0.3824(3) 0.69728(17) 0.0626(7) Uani 1 1 d . . . . .
H60 H 0.3779 0.3521 0.6489 0.075 Uiso 1 1 calc R . . . .
C49 C 0.6352(3) 0.1000(3) 0.72049(16) 0.0620(7) Uani 1 1 d . . . . .
C37 C 0.7521(3) -0.0160(3) 0.77438(16) 0.0616(7) Uani 1 1 d . . . . .
C13 C 0.3761(2) 0.8761(3) 0.71690(17) 0.0640(7) Uani 1 1 d . . . . .
H13 H 0.3529 0.9110 0.6795 0.077 Uiso 1 1 calc R . . . .
C18 C 0.4412(2) 0.7917(3) 0.70258(17) 0.0644(7) Uani 1 1 d . . . . .
H18 H 0.4609 0.7689 0.6551 0.077 Uiso 1 1 calc R . . . .
C51 C 0.5880(2) 0.2702(3) 0.79550(17) 0.0621(7) Uani 1 1 d . . . . .
H51 H 0.6031 0.3292 0.8400 0.075 Uiso 1 1 calc R . . . .
C9 C 0.3712(3) 1.2664(3) 0.99395(17) 0.0725(8) Uani 1 1 d . . . . .
H9 H 0.3917 1.3290 1.0364 0.087 Uiso 1 1 calc R . . . .
C11 C 0.4231(3) 1.1259(3) 0.89854(17) 0.0667(7) Uani 1 1 d . . . . .
H11 H 0.4801 1.0919 0.8763 0.080 Uiso 1 1 calc R . . . .
C43 C 0.7155(2) -0.0490(3) 0.64037(16) 0.0639(7) Uani 1 1 d . . . . .
C21 C 0.7093(3) 0.5726(3) 0.78620(16) 0.0614(7) Uani 1 1 d . . . . .
C22 C 0.7054(3) 0.4957(3) 0.71802(15) 0.0615(7) Uani 1 1 d . . . . .
C56 C 0.3984(2) 0.3965(3) 0.82593(17) 0.0621(7) Uani 1 1 d . . . . .
H56 H 0.4358 0.3764 0.8665 0.075 Uiso 1 1 calc R . . . .
C20 C 0.6358(2) 0.6496(3) 0.79845(17) 0.0619(7) Uani 1 1 d . . . . .
H20 H 0.6417 0.6994 0.8460 0.074 Uiso 1 1 calc R . . . .
C4 C 0.1263(3) 1.1342(3) 0.67516(17) 0.0677(7) Uani 1 1 d . . . . .
H4 H 0.1273 1.2080 0.6675 0.081 Uiso 1 1 calc R . . . .
C63 C 0.2200(3) 0.6873(3) 1.00460(18) 0.0695(8) Uani 1 1 d . . . . .
H63 H 0.2497 0.6623 1.0453 0.083 Uiso 1 1 calc R . . . .
C32 C 0.8950(3) 0.3102(3) 0.60292(18) 0.0707(8) Uani 1 1 d . . . . .
H32 H 0.9599 0.3227 0.6393 0.085 Uiso 1 1 calc R . . . .
C54 C 0.5459(3) 0.0973(3) 0.66650(17) 0.0667(7) Uani 1 1 d . . . . .
H54 H 0.5311 0.0388 0.6218 0.080 Uiso 1 1 calc R . . . .
C10 C 0.4533(3) 1.2154(3) 0.96160(17) 0.0705(8) Uani 1 1 d . . . . .
H10 H 0.5306 1.2417 0.9826 0.085 Uiso 1 1 calc R . . . .
C67 C 0.0986(3) 0.5974(3) 0.72427(17) 0.0616(7) Uani 1 1 d . . . . .
C31 C 0.7988(3) 0.3540(3) 0.62367(17) 0.0663(7) Uani 1 1 d . . . . .
C24 C 0.5473(3) 0.5809(3) 0.67356(17) 0.0629(7) Uani 1 1 d . . . . .
H24 H 0.4932 0.5840 0.6339 0.076 Uiso 1 1 calc R . . . .
C23 C 0.6196(3) 0.5022(3) 0.66227(17) 0.0631(7) Uani 1 1 d . . . . .
C44 C 0.7383(3) 0.0055(3) 0.58642(17) 0.0702(8) Uani 1 1 d . . . . .
H44 H 0.7438 0.0859 0.5959 0.084 Uiso 1 1 calc R . . . .
C66 C 0.1340(3) 0.7599(3) 0.88690(18) 0.0665(7) Uani 1 1 d . . . . .
H66 H 0.1056 0.7876 0.8471 0.080 Uiso 1 1 calc R . . . .
C3 C 0.0492(3) 1.0420(3) 0.62991(17) 0.0678(8) Uani 1 1 d . . . . .
H3 H -0.0016 1.0518 0.5907 0.081 Uiso 1 1 calc R . . . .
C71 C 0.0551(3) 0.5783(3) 0.59174(19) 0.0700(8) Uani 1 1 d . . . . .
H71 H 0.0756 0.5573 0.5444 0.084 Uiso 1 1 calc R . . . .
C25 C 0.8821(3) 0.4705(3) 0.84050(17) 0.0634(7) Uani 1 1 d . . . . .
C42 C 0.8645(3) -0.0306(3) 0.78128(18) 0.0691(8) Uani 1 1 d . . . . .
H42 H 0.9087 -0.0175 0.7452 0.083 Uiso 1 1 calc R . . . .
C30 C 0.8662(3) 0.3940(3) 0.77069(17) 0.0636(7) Uani 1 1 d . . . . .
C46 C 0.7463(3) -0.1743(4) 0.50396(19) 0.0798(9) Uani 1 1 d . . . . .
H46 H 0.7589 -0.2169 0.4578 0.096 Uiso 1 1 calc R . . . .
C41 C 0.9111(3) -0.0642(3) 0.84076(19) 0.0733(8) Uani 1 1 d . . . . .
H41 H 0.9873 -0.0751 0.8450 0.088 Uiso 1 1 calc R . . . .
C50 C 0.6570(3) 0.1897(3) 0.78454(17) 0.0632(7) Uani 1 1 d . . . . .
H50 H 0.7200 0.1952 0.8210 0.076 Uiso 1 1 calc R . . . .
C53 C 0.4779(3) 0.1799(3) 0.67781(17) 0.0648(7) Uani 1 1 d . . . . .
H53 H 0.4173 0.1768 0.6403 0.078 Uiso 1 1 calc R . . . .
C70 C -0.0403(3) 0.6239(3) 0.60080(18) 0.0720(8) Uani 1 1 d . . . . .
H70 H -0.0854 0.6356 0.5598 0.086 Uiso 1 1 calc R . . . .
C64 C 0.1690(3) 0.7813(3) 1.01586(19) 0.0734(8) Uani 1 1 d . . . . .
H64 H 0.1610 0.8199 1.0641 0.088 Uiso 1 1 calc R . . . .
C48 C 0.7058(3) -0.1667(3) 0.62553(19) 0.0715(8) Uani 1 1 d . . . . .
H48 H 0.6888 -0.2045 0.6621 0.086 Uiso 1 1 calc R . . . .
C69 C -0.0714(3) 0.6531(3) 0.66972(18) 0.0673(7) Uani 1 1 d . . . . .
H69 H -0.1391 0.6819 0.6758 0.081 Uiso 1 1 calc R . . . .
C65 C 0.1291(3) 0.8199(3) 0.95643(18) 0.0718(8) Uani 1 1 d . . . . .
H65 H 0.0984 0.8879 0.9642 0.086 Uiso 1 1 calc R . . . .
C45 C 0.7530(3) -0.0589(3) 0.51812(18) 0.0769(9) Uani 1 1 d . . . . .
H45 H 0.7679 -0.0218 0.4809 0.092 Uiso 1 1 calc R . . . .
C28 C 0.9932(3) 0.2871(3) 0.8243(2) 0.0745(8) Uani 1 1 d . . . . .
H28 H 1.0284 0.2220 0.8191 0.089 Uiso 1 1 calc R . . . .
C36 C 0.7093(3) 0.3421(3) 0.56507(18) 0.0700(8) Uani 1 1 d . . . . .
C26 C 0.9581(3) 0.4611(3) 0.89888(19) 0.0745(8) Uani 1 1 d . . . . .
H26 H 0.9715 0.5176 0.9445 0.089 Uiso 1 1 calc R . . . .
C33 C 0.8987(3) 0.2506(3) 0.53269(19) 0.0784(9) Uani 1 1 d . . . . .
H33 H 0.9651 0.2231 0.5208 0.094 Uiso 1 1 calc R . . . .
C29 C 0.9214(3) 0.2992(3) 0.76574(18) 0.0691(8) Uani 1 1 d . . . . .
H29 H 0.9086 0.2420 0.7205 0.083 Uiso 1 1 calc R . . . .
C47 C 0.7208(3) -0.2290(3) 0.5577(2) 0.0795(9) Uani 1 1 d . . . . .
H47 H 0.7137 -0.3095 0.5477 0.095 Uiso 1 1 calc R . . . .
C27 C 1.0140(3) 0.3698(3) 0.89050(19) 0.0771(9) Uani 1 1 d . . . . .
H27 H 1.0665 0.3638 0.9301 0.093 Uiso 1 1 calc R . . . .
C34 C 0.8040(4) 0.2309(4) 0.4791(2) 0.0849(10) Uani 1 1 d . . . . .
H34 H 0.8037 0.1849 0.4311 0.102 Uiso 1 1 calc R . . . .
C35 C 0.7117(3) 0.2769(3) 0.49494(19) 0.0808(10) Uani 1 1 d . . . . .
H35 H 0.6481 0.2643 0.4576 0.097 Uiso 1 1 calc R . . . .
B2 B 0.1796(3) 0.5878(3) 0.7920(2) 0.0617(8) Uani 1 1 d . . . . .
B1 B 0.7904(3) 0.4131(3) 0.7039(2) 0.0646(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C57 S4 C62 105.91(14) . . ?
C59 S3 C72 105.56(14) . . ?
C25 S2 C21 106.13(15) . . ?
C36 S1 C23 106.07(15) . . ?
C12 N1 C6 118.6(2) . . ?
C14 N1 C12 119.7(2) . . ?
C14 N1 C6 119.3(2) . . ?
C49 N2 C37 119.6(2) . . ?
C49 N2 C43 121.5(2) . . ?
C37 N2 C43 118.5(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(3) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C7 C12 N1 119.9(3) . . ?
C11 C12 N1 121.5(3) . . ?
C11 C12 C7 118.6(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H38 119.8 . . ?
C61 C62 S4 123.8(2) . . ?
C63 C62 S4 114.4(2) . . ?
C63 C62 C61 121.8(3) . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C62 C61 C66 114.9(3) . . ?
C62 C61 B2 122.1(3) . . ?
C66 C61 B2 122.9(3) . . ?
C58 C59 S3 123.2(2) . . ?
C60 C59 S3 113.8(2) . . ?
C60 C59 C58 122.9(3) . . ?
C1 C6 N1 119.9(3) . . ?
C1 C6 C5 119.3(3) . . ?
C5 C6 N1 120.8(3) . . ?
C15 C14 N1 119.8(3) . . ?
C13 C14 N1 121.6(3) . . ?
C13 C14 C15 118.5(3) . . ?
C20 C19 C17 119.7(3) . . ?
C24 C19 C17 122.0(3) . . ?
C24 C19 C20 118.3(3) . . ?
C12 C7 H7 119.8 . . ?
C8 C7 C12 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C16 C17 C19 121.0(3) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C19 121.3(3) . . ?
C6 C1 H1 120.2 . . ?
C6 C1 C2 119.7(3) . . ?
C2 C1 H1 120.2 . . ?
C60 C55 C52 120.5(3) . . ?
C60 C55 C56 118.5(3) . . ?
C56 C55 C52 120.9(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C51 C52 C55 121.0(3) . . ?
C53 C52 C55 121.3(3) . . ?
C53 C52 C51 117.7(3) . . ?
C58 C57 S4 123.2(2) . . ?
C56 C57 S4 113.8(2) . . ?
C56 C57 C58 122.9(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C67 C68 H68 118.4 . . ?
C69 C68 H68 118.4 . . ?
C69 C68 C67 123.1(3) . . ?
C59 C58 B2 122.7(3) . . ?
C57 C58 C59 114.4(3) . . ?
C57 C58 B2 122.9(3) . . ?
C67 C72 S3 124.1(2) . . ?
C71 C72 S3 113.5(2) . . ?
C71 C72 C67 122.4(3) . . ?
C59 C60 C55 120.7(3) . . ?
C59 C60 H60 119.6 . . ?
C55 C60 H60 119.6 . . ?
C54 C49 N2 121.5(3) . . ?
C54 C49 C50 118.3(3) . . ?
C50 C49 N2 120.2(3) . . ?
C38 C37 N2 121.2(3) . . ?
C38 C37 C42 119.4(3) . . ?
C42 C37 N2 119.4(3) . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C18 120.6(3) . . ?
C18 C13 H13 119.7 . . ?
C17 C18 H18 119.2 . . ?
C13 C18 C17 121.5(3) . . ?
C13 C18 H18 119.2 . . ?
C52 C51 H51 119.4 . . ?
C50 C51 C52 121.2(3) . . ?
C50 C51 H51 119.4 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C10 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C44 C43 N2 120.5(3) . . ?
C44 C43 C48 119.8(3) . . ?
C48 C43 N2 119.7(3) . . ?
C22 C21 S2 123.1(2) . . ?
C20 C21 S2 113.7(2) . . ?
C20 C21 C22 123.0(3) . . ?
C21 C22 C23 114.4(3) . . ?
C21 C22 B1 122.8(3) . . ?
C23 C22 B1 122.8(3) . . ?
C55 C56 C57 120.5(3) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.1(3) . . ?
C64 C63 H63 119.9 . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C33 C32 C31 122.9(3) . . ?
C49 C54 H54 119.9 . . ?
C49 C54 C53 120.2(3) . . ?
C53 C54 H54 119.9 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C68 C67 B2 123.5(3) . . ?
C72 C67 C68 114.9(3) . . ?
C72 C67 B2 121.5(3) . . ?
C32 C31 C36 115.3(3) . . ?
C32 C31 B1 123.2(3) . . ?
C36 C31 B1 121.5(3) . . ?
C19 C24 H24 119.8 . . ?
C19 C24 C23 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
C22 C23 S1 122.5(2) . . ?
C24 C23 S1 114.4(2) . . ?
C24 C23 C22 123.0(3) . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C61 C66 H66 118.4 . . ?
C65 C66 C61 123.1(3) . . ?
C65 C66 H66 118.4 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C72 C71 H71 120.1 . . ?
C70 C71 C72 119.8(3) . . ?
C70 C71 H71 120.1 . . ?
C30 C25 S2 124.6(2) . . ?
C26 C25 S2 113.5(2) . . ?
C26 C25 C30 121.9(3) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 C37 119.7(3) . . ?
C41 C42 H42 120.1 . . ?
C25 C30 C29 115.7(3) . . ?
C25 C30 B1 121.2(3) . . ?
C29 C30 B1 123.1(3) . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50 119.6 . . ?
C52 C53 C54 121.7(3) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C71 C70 H70 119.9 . . ?
C71 C70 C69 120.2(3) . . ?
C69 C70 H70 119.9 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.7(3) . . ?
C65 C64 H64 120.1 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C68 C69 C70 119.4(3) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C66 C65 C64 119.9(3) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C31 C36 S1 123.8(2) . . ?
C35 C36 S1 115.3(3) . . ?
C35 C36 C31 120.9(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C30 C29 H29 118.9 . . ?
C28 C29 C30 122.3(3) . . ?
C28 C29 H29 118.9 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(3) . . ?
C48 C47 H47 119.8 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35 119.6 . . ?
C61 B2 C67 122.6(3) . . ?
C58 B2 C61 118.7(3) . . ?
C58 B2 C67 118.7(3) . . ?
C22 B1 C30 119.2(3) . . ?
C31 B1 C22 118.7(3) . . ?
C31 B1 C30 122.1(3) . . ?
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
S4 C62 1.753(3) . ?
S4 C57 1.753(3) . ?
S3 C59 1.756(3) . ?
S3 C72 1.759(3) . ?
S2 C21 1.766(3) . ?
S2 C25 1.751(3) . ?
S1 C23 1.755(3) . ?
S1 C36 1.749(3) . ?
N1 C12 1.425(4) . ?
N1 C6 1.428(4) . ?
N1 C14 1.420(4) . ?
N2 C49 1.413(4) . ?
N2 C37 1.428(4) . ?
N2 C43 1.431(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.385(4) . ?
C39 C40 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(4) . ?
C16 C17 1.398(4) . ?
C12 C7 1.394(4) . ?
C12 C11 1.383(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(4) . ?
C62 C61 1.413(4) . ?
C62 C63 1.395(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.395(4) . ?
C61 C66 1.414(4) . ?
C61 B2 1.550(5) . ?
C59 C58 1.421(4) . ?
C59 C60 1.389(4) . ?
C6 C1 1.387(4) . ?
C6 C5 1.398(4) . ?
C14 C13 1.388(4) . ?
C19 C17 1.488(4) . ?
C19 C20 1.391(4) . ?
C19 C24 1.380(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(5) . ?
C17 C18 1.391(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(4) . ?
C55 C52 1.488(4) . ?
C55 C60 1.390(4) . ?
C55 C56 1.393(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(4) . ?
C52 C51 1.395(4) . ?
C52 C53 1.388(4) . ?
C57 C58 1.418(4) . ?
C57 C56 1.394(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(5) . ?
C68 H68 0.9500 . ?
C68 C67 1.410(4) . ?
C68 C69 1.382(4) . ?
C58 B2 1.536(4) . ?
C72 C67 1.409(4) . ?
C72 C71 1.398(4) . ?
C60 H60 0.9500 . ?
C49 C54 1.390(4) . ?
C49 C50 1.399(4) . ?
C37 C42 1.395(4) . ?
C13 H13 0.9500 . ?
C13 C18 1.389(4) . ?
C18 H18 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.381(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(5) . ?
C43 C44 1.387(5) . ?
C43 C48 1.388(5) . ?
C21 C22 1.400(4) . ?
C21 C20 1.390(4) . ?
C22 C23 1.418(4) . ?
C22 B1 1.551(4) . ?
C56 H56 0.9500 . ?
C20 H20 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.386(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.371(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.414(4) . ?
C32 C33 1.370(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.392(4) . ?
C10 H10 0.9500 . ?
C67 B2 1.562(4) . ?
C31 C36 1.422(5) . ?
C31 B1 1.547(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.394(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(5) . ?
C66 H66 0.9500 . ?
C66 C65 1.363(5) . ?
C3 H3 0.9500 . ?
C71 H71 0.9500 . ?
C71 C70 1.370(5) . ?
C25 C30 1.403(4) . ?
C25 C26 1.393(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.381(4) . ?
C30 C29 1.415(4) . ?
C30 B1 1.561(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.364(5) . ?
C46 C47 1.393(6) . ?
C41 H41 0.9500 . ?
C50 H50 0.9500 . ?
C53 H53 0.9500 . ?
C70 H70 0.9500 . ?
C70 C69 1.387(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(5) . ?
C48 H48 0.9500 . ?
C48 C47 1.380(5) . ?
C69 H69 0.9500 . ?
C65 H65 0.9500 . ?
C45 H45 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.379(5) . ?
C28 C27 1.384(5) . ?
C36 C35 1.387(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(5) . ?
C29 H29 0.9500 . ?
C47 H47 0.9500 . ?
C27 H27 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.360(5) . ?
C35 H35 0.9500 . ?
