#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:40:40 +0100 (Sat 06 de Jan de 2024) $
#$Revision: 288828 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/28/7062811.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_7062811
loop_
_publ_author_name
'Zhang, Weidong'
'Zhou, Juanfang'
'Zhang, Chao'
'Liu, Xinliang'
_publ_section_title
;
 Aggregation-induced emission and reversible mechanoresponsive behavior of
 boryl substituted phenothiazine
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20510
_journal_page_last               20516
_journal_paper_doi               10.1039/D3NJ04283A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C42 H38 B N S'
_chemical_formula_weight         599.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-05 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 100.155(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            8
_cell_length_a                   13.5233(4)
_cell_length_b                   16.5378(4)
_cell_length_c                   30.5504(7)
_cell_measurement_temperature    293(2)
_cell_volume                     6725.4(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            74535
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.209
_diffrn_reflns_theta_min         2.939
_exptl_absorpt_coefficient_mu    1.069
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             2544
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00172(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         12232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1149P)²+1.1344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9639
_reflns_number_total             12232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04283a2.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7062809--7062811.cif.'
_cod_original_cell_volume        6725.5(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062811
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -1.09917(16) 0.36376(13) -0.37634(8) 0.0541(5) Uani 1 1 d . . . . .
C2 C -1.08555(16) 0.28204(13) -0.36601(8) 0.0552(5) Uani 1 1 d . . . . .
H2A H -1.025360 0.257460 -0.369168 0.066 Uiso 1 1 calc R U . . .
C3 C -1.15840(16) 0.23643(13) -0.35126(8) 0.0537(5) Uani 1 1 d . . . . .
H3A H -1.147193 0.181602 -0.345701 0.064 Uiso 1 1 calc R U . . .
C4 C -1.24847(15) 0.27089(12) -0.34453(7) 0.0504(5) Uani 1 1 d . . . . .
C5 C -1.01837(18) 0.05805(16) -0.23112(12) 0.0772(8) Uani 1 1 d . . . . .
C6 C -1.42538(15) 0.24029(12) -0.34968(7) 0.0481(5) Uani 1 1 d . . . . .
C7 C -1.49161(15) 0.17620(12) -0.35981(7) 0.0490(5) Uani 1 1 d . . . . .
H7A H -1.471235 0.124236 -0.350689 0.059 Uiso 1 1 calc R U . . .
C8 C -1.58740(16) 0.18856(13) -0.38326(7) 0.0511(5) Uani 1 1 d . . . . .
H8A H -1.631411 0.145000 -0.388422 0.061 Uiso 1 1 calc R U . . .
C9 C -1.61984(15) 0.26469(13) -0.39941(7) 0.0513(5) Uani 1 1 d . . . . .
C10 C -1.55317(16) 0.32898(13) -0.38913(8) 0.0572(5) Uani 1 1 d . . . . .
H10A H -1.572872 0.380566 -0.399224 0.069 Uiso 1 1 calc R U . . .
C11 C -1.45783(16) 0.31769(12) -0.36411(8) 0.0541(5) Uani 1 1 d . . . . .
C12 C -1.16786(19) 0.24305(15) -0.20978(9) 0.0698(7) Uani 1 1 d . . . . .
H12A H -1.229168 0.263949 -0.226642 0.105 Uiso 1 1 calc R U . . .
H12B H -1.177258 0.231703 -0.179966 0.105 Uiso 1 1 calc R U . . .
H12C H -1.115350 0.282326 -0.209114 0.105 Uiso 1 1 calc R U . . .
C13 C -1.26424(16) 0.35230(13) -0.35608(8) 0.0561(5) Uani 1 1 d . . . . .
C14 C -1.19112(17) 0.39740(13) -0.37208(9) 0.0597(6) Uani 1 1 d . . . . .
H14A H -1.204177 0.451119 -0.380066 0.072 Uiso 1 1 calc R U . . .
C15 C -1.52432(17) 0.19971(16) -0.22161(7) 0.0601(6) Uani 1 1 d . . . . .
H15A H -1.556294 0.242520 -0.210120 0.072 Uiso 1 1 calc R U . . .
C16 C -0.91924(17) 0.40074(15) -0.37383(8) 0.0621(6) Uani 1 1 d . . . . .
H16A H -0.901409 0.361003 -0.352349 0.075 Uiso 1 1 calc R U . . .
C17 C -0.8453(2) 0.44674(18) -0.38761(10) 0.0763(8) Uani 1 1 d . . . . .
H17A H -0.778342 0.438593 -0.374889 0.092 Uiso 1 1 calc R U . . .
C18 C -0.40035(15) 0.34815(12) -0.09623(7) 0.0506(5) Uani 1 1 d . . . . .
H18A H -0.339388 0.375352 -0.093579 0.061 Uiso 1 1 calc R U . . .
C19 C -1.0438(2) 0.47181(15) -0.42432(10) 0.0704(7) Uani 1 1 d . . . . .
H19A H -1.110633 0.481120 -0.436864 0.084 Uiso 1 1 calc R U . . .
C20 C -1.71956(17) 0.27565(14) -0.42801(7) 0.0547(5) Uani 1 1 d . . . . .
C21 C -1.80192(17) 0.23088(16) -0.42115(8) 0.0630(6) Uani 1 1 d . . . . .
H21A H -1.794604 0.193720 -0.397956 0.076 Uiso 1 1 calc R U . . .
C22 C -1.55668(16) 0.12185(16) -0.21539(7) 0.0594(6) Uani 1 1 d . . . . .
C23 C -1.9072(2) 0.2942(2) -0.48232(10) 0.0813(8) Uani 1 1 d . . . . .
H23A H -1.969859 0.300860 -0.500220 0.098 Uiso 1 1 calc R U . . .
C24 C -1.8266(2) 0.33858(19) -0.49010(10) 0.0838(8) Uani 1 1 d . . . . .
H24A H -1.834686 0.374963 -0.513670 0.101 Uiso 1 1 calc R U . . .
C25 C -0.40194(15) 0.26472(13) -0.10073(7) 0.0497(5) Uani 1 1 d . . . . .
C26 C -1.42294(16) 0.07381(13) -0.25242(8) 0.0549(5) Uani 1 1 d . . . . .
C27 C -0.48804(15) 0.39232(12) -0.09556(7) 0.0465(4) Uani 1 1 d . . . . .
C28 C -1.50226(17) 0.05992(15) -0.23031(8) 0.0605(6) Uani 1 1 d . . . . .
H28A H -1.519727 0.006779 -0.225265 0.073 Uiso 1 1 calc R U . . .
C29 C -0.58929(14) 0.52307(12) -0.12575(7) 0.0446(4) Uani 1 1 d . . . . .
C30 C -0.59204(15) 0.59227(12) -0.15155(7) 0.0473(5) Uani 1 1 d . . . . .
H30A H -0.533596 0.622256 -0.150841 0.057 Uiso 1 1 calc R U . . .
C31 C -0.68029(15) 0.61779(12) -0.17845(7) 0.0461(4) Uani 1 1 d . . . . .
C32 C -0.76509(15) 0.56896(12) -0.18014(6) 0.0472(5) Uani 1 1 d . . . . .
H32A H -0.825113 0.584313 -0.198005 0.057 Uiso 1 1 calc R U . . .
C33 C -0.76162(14) 0.49800(12) -0.15573(6) 0.0446(4) Uani 1 1 d . . . . .
H33A H -0.818477 0.465483 -0.158395 0.054 Uiso 1 1 calc R U . . .
C34 C -0.67419(14) 0.47477(11) -0.12726(6) 0.0412(4) Uani 1 1 d . . . . .
C35 C -1.4212(2) 0.30566(14) -0.24772(10) 0.0718(7) Uani 1 1 d . . . . .
H35A H -1.366655 0.311507 -0.263794 0.108 Uiso 1 1 calc R U . . .
H35B H -1.479026 0.333879 -0.263122 0.108 Uiso 1 1 calc R U . . .
H35C H -1.402030 0.327883 -0.218420 0.108 Uiso 1 1 calc R U . . .
C36 C -0.58178(14) 0.35380(12) -0.10059(6) 0.0438(4) Uani 1 1 d . . . . .
C37 C -1.39449(15) 0.15412(12) -0.26174(7) 0.0493(5) Uani 1 1 d . . . . .
C38 C -0.49535(16) 0.22687(13) -0.10520(7) 0.0511(5) Uani 1 1 d . . . . .
H38A H -0.498790 0.170907 -0.108051 0.061 Uiso 1 1 calc R U . . .
C39 C -0.30875(16) 0.21776(13) -0.10186(8) 0.0540(5) Uani 1 1 d . . . . .
C40 C -0.31007(18) 0.15143(14) -0.13030(9) 0.0610(6) Uani 1 1 d . . . . .
H40A H -0.369538 0.136583 -0.148748 0.073 Uiso 1 1 calc R U . . .
C41 C -0.2226(2) 0.10753(15) -0.13106(11) 0.0742(7) Uani 1 1 d . . . . .
H41A H -0.223729 0.064129 -0.150507 0.089 Uiso 1 1 calc R U . . .
C42 C -1.19759(15) 0.13707(12) -0.27079(8) 0.0514(5) Uani 1 1 d . . . . .
C43 C -0.1352(2) 0.12745(18) -0.10363(12) 0.0825(8) Uani 1 1 d . . . . .
H43A H -0.077712 0.096578 -0.103680 0.099 Uiso 1 1 calc R U . . .
C44 C -0.76720(15) 0.29691(13) -0.05731(7) 0.0504(5) Uani 1 1 d . . . . .
C45 C -0.74631(18) 0.28125(14) -0.01112(8) 0.0607(6) Uani 1 1 d . . . . .
C46 C -0.7743(2) 0.20777(18) 0.00506(11) 0.0818(8) Uani 1 1 d . . . . .
H46A H -0.759742 0.198317 0.035523 0.098 Uiso 1 1 calc R U . . .
C47 C -0.8228(2) 0.14823(18) -0.02232(14) 0.0898(10) Uani 1 1 d . . . . .
C48 C -0.84073(19) 0.16275(16) -0.06714(12) 0.0780(8) Uani 1 1 d . . . . .
H48A H -0.872456 0.122962 -0.086093 0.094 Uiso 1 1 calc R U . . .
C49 C -0.82228(16) 0.45590(13) -0.06514(7) 0.0495(5) Uani 1 1 d . . . . .
C50 C -0.92789(17) 0.45383(15) -0.07781(8) 0.0605(6) Uani 1 1 d . . . . .
C51 C -0.9871(2) 0.51402(18) -0.06316(10) 0.0774(8) Uani 1 1 d . . . . .
H51A H -1.056262 0.512413 -0.072643 0.093 Uiso 1 1 calc R U . . .
C52 C -1.13932(16) 0.16640(13) -0.23114(8) 0.0570(5) Uani 1 1 d . . . . .
C53 C -0.78079(19) 0.52025(14) -0.03736(7) 0.0586(6) Uani 1 1 d . . . . .
C54 C -0.76548(18) 0.74659(14) -0.20664(8) 0.0599(6) Uani 1 1 d . . . . .
H54A H -0.820827 0.731208 -0.194356 0.072 Uiso 1 1 calc R U . . .
C55 C -0.68278(16) 0.69575(12) -0.20316(7) 0.0484(5) Uani 1 1 d . . . . .
C56 C -0.60178(19) 0.72043(14) -0.22216(8) 0.0601(6) Uani 1 1 d . . . . .
H56A H -0.545897 0.686992 -0.220283 0.072 Uiso 1 1 calc R U . . .
C57 C -0.6028(2) 0.79397(16) -0.24386(9) 0.0744(7) Uani 1 1 d . . . . .
H57A H -0.547952 0.809837 -0.256336 0.089 Uiso 1 1 calc R U . . .
C58 C -0.83469(19) 0.24376(18) -0.13567(9) 0.0752(7) Uani 1 1 d . . . . .
H58A H -0.812224 0.295831 -0.143770 0.113 Uiso 1 1 calc R U . . .
H58B H -0.799817 0.202218 -0.148793 0.113 Uiso 1 1 calc R U . . .
H58C H -0.905608 0.238766 -0.146236 0.113 Uiso 1 1 calc R U . . .
C59 C -0.58312(15) 0.27016(12) -0.10553(7) 0.0495(5) Uani 1 1 d . . . . .
H59A H -0.644110 0.242811 -0.109118 0.059 Uiso 1 1 calc R U . . .
C60 C -1.3719(2) -0.00056(15) -0.26690(12) 0.0860(9) Uani 1 1 d . . . . .
H60A H -1.318270 0.015648 -0.281820 0.129 Uiso 1 1 calc R U . . .
H60B H -1.345146 -0.032441 -0.241276 0.129 Uiso 1 1 calc R U . . .
H60C H -1.419822 -0.032042 -0.286783 0.129 Uiso 1 1 calc R U . . .
C61 C -1.01992(17) 0.41299(13) -0.39160(8) 0.0553(5) Uani 1 1 d . . . . .
C62 C -0.9224(2) 0.0157(2) -0.21055(17) 0.1225(15) Uani 1 1 d . . . . .
H62A H -0.911436 -0.029844 -0.228586 0.184 Uiso 1 1 calc R U . . .
H62B H -0.867027 0.052586 -0.208760 0.184 Uiso 1 1 calc R U . . .
H62C H -0.927768 -0.002573 -0.181234 0.184 Uiso 1 1 calc R U . . .
C63 C -0.6920(2) 0.34141(18) 0.02091(9) 0.0814(8) Uani 1 1 d . . . . .
H63A H -0.677669 0.388875 0.005045 0.122 Uiso 1 1 calc R U . . .
H63B H -0.733144 0.355807 0.042290 0.122 Uiso 1 1 calc R U . . .
H63C H -0.630191 0.318185 0.035970 0.122 Uiso 1 1 calc R U . . .
C64 C -0.98027(19) 0.38956(18) -0.10812(11) 0.0802(8) Uani 1 1 d . . . . .
H64A H -0.931524 0.352267 -0.115660 0.120 Uiso 1 1 calc R U . . .
H64B H -1.026811 0.361134 -0.093325 0.120 Uiso 1 1 calc R U . . .
H64C H -1.015941 0.414213 -0.134727 0.120 Uiso 1 1 calc R U . . .
C65 C -1.89468(19) 0.24010(18) -0.44796(9) 0.0734(7) Uani 1 1 d . . . . .
H65A H -1.948896 0.209355 -0.442616 0.088 Uiso 1 1 calc R U . . .
C66 C -1.0137(3) 0.6407(2) -0.02085(14) 0.1235(16) Uani 1 1 d . . . . .
H66A H -1.082614 0.628364 -0.032676 0.185 Uiso 1 1 calc R U . . .
H66B H -1.004381 0.642398 0.011026 0.185 Uiso 1 1 calc R U . . .
H66C H -0.996657 0.692231 -0.031892 0.185 Uiso 1 1 calc R U . . .
C67 C -1.6471(2) 0.1056(2) -0.19421(10) 0.0838(8) Uani 1 1 d . . . . .
H67A H -1.657600 0.048352 -0.192798 0.126 Uiso 1 1 calc R U . . .
H67B H -1.636127 0.127757 -0.164702 0.126 Uiso 1 1 calc R U . . .
H67C H -1.705198 0.130438 -0.211630 0.126 Uiso 1 1 calc R U . . .
C68 C -0.6702(2) 0.53342(16) -0.02235(8) 0.0732(7) Uani 1 1 d . . . . .
H68A H -0.633586 0.491049 -0.033850 0.110 Uiso 1 1 calc R U . . .
H68B H -0.651433 0.584668 -0.033149 0.110 Uiso 1 1 calc R U . . .
H68C H -0.654993 0.532956 0.009552 0.110 Uiso 1 1 calc R U . . .
C69 C -0.81328(16) 0.23502(14) -0.08558(9) 0.0584(6) Uani 1 1 d . . . . .
C70 C -1.44606(16) 0.21689(13) -0.24429(7) 0.0530(5) Uani 1 1 d . . . . .
C71 C -0.8559(4) 0.0693(2) -0.00361(19) 0.1464(19) Uani 1 1 d . . . . .
H71A H -0.837236 0.069586 0.028197 0.220 Uiso 1 1 calc R U . . .
H71B H -0.927447 0.063856 -0.011684 0.220 Uiso 1 1 calc R U . . .
H71C H -0.823780 0.024690 -0.015565 0.220 Uiso 1 1 calc R U . . .
C72 C -0.1320(2) 0.1934(2) -0.07583(12) 0.0859(9) Uani 1 1 d . . . . .
H72A H -0.072238 0.207519 -0.057395 0.103 Uiso 1 1 calc R U . . .
C73 C -0.9465(3) 0.57593(18) -0.03506(11) 0.0833(9) Uani 1 1 d . . . . .
C74 C -0.6859(2) 0.84373(16) -0.24690(9) 0.0771(8) Uani 1 1 d . . . . .
H74A H -0.687284 0.893116 -0.261551 0.092 Uiso 1 1 calc R U . . .
C75 C -0.8447(3) 0.57790(16) -0.02303(9) 0.0787(8) Uani 1 1 d . . . . .
H75A H -0.816036 0.619339 -0.004437 0.094 Uiso 1 1 calc R U . . .
C76 C -0.7659(2) 0.82014(15) -0.22836(9) 0.0719(7) Uani 1 1 d . . . . .
H76A H -0.821489 0.853908 -0.230309 0.086 Uiso 1 1 calc R U . . .
C77 C -0.21835(18) 0.23854(17) -0.07544(10) 0.0711(7) Uani 1 1 d . . . . .
H77A H -0.215411 0.283629 -0.057062 0.085 Uiso 1 1 calc R U . . .
C78 C -1.7334(2) 0.33013(16) -0.46349(9) 0.0701(7) Uani 1 1 d . . . . .
H78A H -1.679506 0.360882 -0.469241 0.084 Uiso 1 1 calc R U . . .
C79 C -0.8702(2) 0.50485(17) -0.42021(11) 0.0816(9) Uani 1 1 d . . . . .
H79A H -0.820293 0.535551 -0.429672 0.098 Uiso 1 1 calc R U . . .
C80 C -1.05229(17) 0.12557(16) -0.21207(10) 0.0707(7) Uani 1 1 d . . . . .
H80A H -1.015722 0.144697 -0.185434 0.085 Uiso 1 1 calc R U . . .
C81 C -0.9685(2) 0.51662(17) -0.43832(11) 0.0809(8) Uani 1 1 d . . . . .
H81A H -0.985489 0.555350 -0.460435 0.097 Uiso 1 1 calc R U . . .
C82 C -1.16156(17) 0.06969(13) -0.29111(9) 0.0603(6) Uani 1 1 d . . . . .
C83 C -1.2160(2) 0.03643(17) -0.33505(10) 0.0789(8) Uani 1 1 d . . . . .
H83A H -1.275495 0.067772 -0.344993 0.118 Uiso 1 1 calc R U . . .
H83B H -1.172741 0.039320 -0.356757 0.118 Uiso 1 1 calc R U . . .
H83C H -1.234334 -0.018875 -0.331225 0.118 Uiso 1 1 calc R U . . .
N2 N -1.32415(12) 0.22625(10) -0.32638(6) 0.0489(4) Uani 1 1 d . . . . .
N1 N -0.67143(11) 0.40205(9) -0.10086(5) 0.0426(4) Uani 1 1 d . . . . .
S1 S -0.47795(4) 0.49800(3) -0.08911(2) 0.05563(18) Uani 1 1 d . . . . .
S2 S -1.37752(4) 0.40122(3) -0.35071(3) 0.0684(2) Uani 1 1 d . . . . .
B2 B -0.74988(17) 0.38478(14) -0.07635(7) 0.0449(5) Uani 1 1 d . . . . .
B1 B -1.30547(18) 0.17408(14) -0.28831(9) 0.0490(5) Uani 1 1 d . . . . .
C84 C -1.07272(19) 0.03186(14) -0.27120(11) 0.0740(8) Uani 1 1 d . . . . .
H84B H -1.049424 -0.012247 -0.285311 0.089 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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'
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
C14 C1 C2 116.9(2) . . ?
C14 C1 C61 121.2(2) . . ?
C2 C1 C61 121.96(19) . . ?
C3 C2 C1 122.1(2) . . ?
C2 C3 C4 121.2(2) . . ?
C3 C4 C13 117.07(19) . . ?
C3 C4 N2 122.90(18) . . ?
C13 C4 N2 120.03(18) . . ?
C80 C5 C84 117.7(2) . . ?
C80 C5 C62 121.8(3) . . ?
C84 C5 C62 120.5(3) . . ?
C7 C6 C11 118.33(19) . . ?
C7 C6 N2 120.34(18) . . ?
C11 C6 N2 121.28(18) . . ?
C8 C7 C6 120.84(19) . . ?
C7 C8 C9 121.7(2) . . ?
C10 C9 C8 117.3(2) . . ?
C10 C9 C20 121.6(2) . . ?
C8 C9 C20 121.0(2) . . ?
C11 C10 C9 121.4(2) . . ?
C10 C11 C6 120.3(2) . . ?
C10 C11 S2 119.78(16) . . ?
C6 C11 S2 119.89(17) . . ?
C14 C13 C4 121.17(19) . . ?
C14 C13 S2 117.91(16) . . ?
C4 C13 S2 120.92(16) . . ?
C1 C14 C13 121.4(2) . . ?
C22 C15 C70 123.0(2) . . ?
C17 C16 C61 120.9(3) . . ?
C16 C17 C79 120.4(3) . . ?
C25 C18 C27 121.58(19) . . ?
C81 C19 C61 120.3(3) . . ?
C21 C20 C78 117.5(2) . . ?
C21 C20 C9 121.2(2) . . ?
C78 C20 C9 121.3(2) . . ?
C65 C21 C20 121.5(2) . . ?
C15 C22 C28 116.4(2) . . ?
C15 C22 C67 121.7(2) . . ?
C28 C22 C67 121.9(2) . . ?
C24 C23 C65 119.3(3) . . ?
C23 C24 C78 121.1(3) . . ?
C18 C25 C38 117.02(18) . . ?
C18 C25 C39 121.60(19) . . ?
C38 C25 C39 121.36(19) . . ?
C28 C26 C37 120.8(2) . . ?
C28 C26 C60 116.1(2) . . ?
C37 C26 C60 123.0(2) . . ?
C18 C27 C36 120.96(18) . . ?
C18 C27 S1 118.13(15) . . ?
C36 C27 S1 120.90(15) . . ?
C26 C28 C22 122.7(2) . . ?
C30 C29 C34 121.02(18) . . ?
C30 C29 S1 119.36(15) . . ?
C34 C29 S1 119.59(15) . . ?
C29 C30 C31 121.40(18) . . ?
C30 C31 C32 117.40(18) . . ?
C30 C31 C55 120.14(18) . . ?
C32 C31 C55 122.43(17) . . ?
C33 C32 C31 121.33(18) . . ?
C32 C33 C34 120.92(18) . . ?
C33 C34 C29 117.82(17) . . ?
C33 C34 N1 120.91(17) . . ?
C29 C34 N1 121.26(16) . . ?
C59 C36 C27 117.23(17) . . ?
C59 C36 N1 123.47(17) . . ?
C27 C36 N1 119.29(17) . . ?
C70 C37 C26 116.3(2) . . ?
C70 C37 B1 120.50(19) . . ?
C26 C37 B1 123.18(18) . . ?
C59 C38 C25 121.94(19) . . ?
C77 C39 C40 118.1(2) . . ?
C77 C39 C25 121.5(2) . . ?
C40 C39 C25 120.4(2) . . ?
C41 C40 C39 120.1(2) . . ?
C43 C41 C40 120.7(3) . . ?
C82 C42 C52 117.9(2) . . ?
C82 C42 B1 121.8(2) . . ?
C52 C42 B1 119.92(19) . . ?
C41 C43 C72 120.0(2) . . ?
C69 C44 C45 117.8(2) . . ?
C69 C44 B2 120.94(19) . . ?
C45 C44 B2 120.9(2) . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 C63 118.9(2) . . ?
C44 C45 C63 121.4(2) . . ?
C47 C46 C45 122.6(3) . . ?
C48 C47 C46 117.5(3) . . ?
C48 C47 C71 120.9(4) . . ?
C46 C47 C71 121.6(4) . . ?
C47 C48 C69 122.7(3) . . ?
C50 C49 C53 117.2(2) . . ?
C50 C49 B2 123.3(2) . . ?
C53 C49 B2 119.15(19) . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 C64 117.8(2) . . ?
C49 C50 C64 122.0(2) . . ?
C73 C51 C50 122.5(3) . . ?
C80 C52 C42 119.7(2) . . ?
C80 C52 C12 119.3(2) . . ?
C42 C52 C12 121.0(2) . . ?
C75 C53 C49 119.7(3) . . ?
C75 C53 C68 116.1(2) . . ?
C49 C53 C68 124.1(2) . . ?
C76 C54 C55 120.3(2) . . ?
C56 C55 C54 118.3(2) . . ?
C56 C55 C31 121.11(19) . . ?
C54 C55 C31 120.57(19) . . ?
C57 C56 C55 121.1(2) . . ?
C74 C57 C56 119.7(3) . . ?
C38 C59 C36 121.23(19) . . ?
C16 C61 C19 118.0(2) . . ?
C16 C61 C1 120.6(2) . . ?
C19 C61 C1 121.3(2) . . ?
C23 C65 C21 120.3(3) . . ?
C48 C69 C44 119.5(3) . . ?
C48 C69 C58 118.1(2) . . ?
C44 C69 C58 122.3(2) . . ?
C15 C70 C37 120.6(2) . . ?
C15 C70 C35 115.5(2) . . ?
C37 C70 C35 123.9(2) . . ?
C43 C72 C77 119.8(3) . . ?
C75 C73 C51 117.1(2) . . ?
C75 C73 C66 122.3(4) . . ?
C51 C73 C66 120.5(3) . . ?
C76 C74 C57 119.8(2) . . ?
C73 C75 C53 123.2(3) . . ?
C74 C76 C54 120.9(2) . . ?
C39 C77 C72 121.3(3) . . ?
C24 C78 C20 120.3(3) . . ?
C81 C79 C17 119.2(3) . . ?
C5 C80 C52 122.5(3) . . ?
C79 C81 C19 121.1(3) . . ?
C84 C82 C42 120.2(2) . . ?
C84 C82 C83 118.0(2) . . ?
C42 C82 C83 121.8(2) . . ?
B1 N2 C6 120.78(17) . . ?
B1 N2 C4 125.55(17) . . ?
C6 N2 C4 113.65(16) . . ?
B2 N1 C34 120.64(16) . . ?
B2 N1 C36 125.69(16) . . ?
C34 N1 C36 113.60(15) . . ?
C29 S1 C27 97.01(9) . . ?
C11 S2 C13 97.39(10) . . ?
N1 B2 C44 122.80(18) . . ?
N1 B2 C49 120.11(18) . . ?
C44 B2 C49 117.04(17) . . ?
N2 B1 C42 121.72(19) . . ?
N2 B1 C37 119.64(18) . . ?
C42 B1 C37 118.61(19) . . ?
C5 C84 C82 121.9(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
C1 C14 1.389(3) . ?
C1 C2 1.393(3) . ?
C1 C61 1.485(3) . ?
C2 C3 1.378(3) . ?
C3 C4 1.393(3) . ?
C4 C13 1.399(3) . ?
C4 N2 1.449(3) . ?
C5 C80 1.375(4) . ?
C5 C84 1.382(4) . ?
C5 C62 1.511(4) . ?
C6 C7 1.387(3) . ?
C6 C11 1.399(3) . ?
C6 N2 1.446(3) . ?
C7 C8 1.380(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.394(3) . ?
C9 C20 1.483(3) . ?
C10 C11 1.391(3) . ?
C11 S2 1.760(2) . ?
C12 C52 1.507(3) . ?
C13 C14 1.394(3) . ?
C13 S2 1.765(2) . ?
C15 C22 1.384(4) . ?
C15 C70 1.393(3) . ?
C16 C17 1.380(3) . ?
C16 C61 1.389(3) . ?
C17 C79 1.382(4) . ?
C18 C25 1.386(3) . ?
C18 C27 1.396(3) . ?
C19 C81 1.386(4) . ?
C19 C61 1.392(3) . ?
C20 C21 1.384(3) . ?
C20 C78 1.397(3) . ?
C21 C65 1.380(3) . ?
C22 C28 1.384(4) . ?
C22 C67 1.505(3) . ?
C23 C24 1.370(4) . ?
C23 C65 1.367(4) . ?
C24 C78 1.381(4) . ?
C25 C38 1.395(3) . ?
C25 C39 1.486(3) . ?
C26 C28 1.384(3) . ?
C26 C37 1.425(3) . ?
C26 C60 1.514(3) . ?
C27 C36 1.403(3) . ?
C27 S1 1.761(2) . ?
C29 C30 1.386(3) . ?
C29 C34 1.393(3) . ?
C29 S1 1.760(2) . ?
C30 C31 1.390(3) . ?
C31 C32 1.396(3) . ?
C31 C55 1.491(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.393(3) . ?
C34 N1 1.445(2) . ?
C35 C70 1.514(3) . ?
C36 C59 1.391(3) . ?
C36 N1 1.450(2) . ?
C37 C70 1.407(3) . ?
C37 B1 1.600(3) . ?
C38 C59 1.385(3) . ?
C39 C77 1.384(3) . ?
C39 C40 1.397(3) . ?
C40 C41 1.392(3) . ?
C41 C43 1.363(4) . ?
C42 C82 1.404(3) . ?
C42 C52 1.410(3) . ?
C42 B1 1.586(3) . ?
C43 C72 1.378(4) . ?
C44 C69 1.411(3) . ?
C44 C45 1.413(3) . ?
C44 B2 1.598(3) . ?
C45 C46 1.389(4) . ?
C45 C63 1.494(4) . ?
C46 C47 1.381(5) . ?
C47 C48 1.369(5) . ?
C47 C71 1.524(4) . ?
C48 C69 1.399(4) . ?
C49 C50 1.413(3) . ?
C49 C53 1.414(3) . ?
C49 B2 1.605(3) . ?
C50 C51 1.399(4) . ?
C50 C64 1.503(4) . ?
C51 C73 1.385(5) . ?
C52 C80 1.392(3) . ?
C53 C75 1.408(3) . ?
C53 C68 1.500(4) . ?
C54 C76 1.385(3) . ?
C54 C55 1.388(3) . ?
C55 C56 1.389(3) . ?
C56 C57 1.384(3) . ?
C57 C74 1.383(4) . ?
C58 C69 1.514(4) . ?
C66 C73 1.516(4) . ?
C72 C77 1.388(4) . ?
C73 C75 1.361(5) . ?
C74 C76 1.363(4) . ?
C79 C81 1.362(4) . ?
C82 C84 1.395(3) . ?
C82 C83 1.516(4) . ?
N2 B1 1.434(3) . ?
N1 B2 1.431(3) . ?
