#------------------------------------------------------------------------------
#$Date: 2023-05-05 02:16:35 +0200 (Fri 05 de May de 2023) $
#$Revision: 283059 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/13/7131357.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_7131357
loop_
_publ_author_name
'Hu, Qichuan'
'Liu, Jing'
'Yu, Hailong'
'Xu, Hanqi'
'Yu, Jinyang'
'Wu, Wenzhi'
_publ_section_title
;
 Photophysical properties of tetrabutylammonium metal chlorides with
 different inorganic frameworks.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3763
_journal_page_last               3766
_journal_paper_doi               10.1039/d2cc06988a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C48 H108 Bi2 Cl9 N3'
_chemical_formula_weight         1464.38
_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-2014/7
_audit_update_record
;
2022-07-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.561(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3458(11)
_cell_length_b                   22.317(2)
_cell_length_c                   28.552(3)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.97
_cell_measurement_theta_min      2.32
_cell_volume                     7182.1(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1686
_diffrn_reflns_av_unetI/netI     0.1312
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            153046
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.219
_diffrn_reflns_theta_max         25.219
_diffrn_reflns_theta_min         2.216
_exptl_absorpt_coefficient_mu    5.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         12796
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.2127
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0003P)²+93.1710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6534
_reflns_number_total             12796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06988a2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7131357--7131359.cif.'
_cod_original_cell_volume        7182.4(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7131357
_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.
;
_shelx_estimated_absorpt_t_min   0.420
_shelx_estimated_absorpt_t_max   0.420
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
Bi1 Bi 0.18151(5) 0.71847(3) 0.14007(2) 0.0739(2) Uani 1 1 d . . . . .
Bi2 Bi 0.32577(5) 0.74182(3) 0.27014(2) 0.0676(2) Uani 1 1 d . . . . .
C1 C 0.2437(18) 0.5220(8) 0.2060(7) 0.130(4) Uani 1 1 d D U . . .
H1A H 0.3119 0.5435 0.2213 0.157 Uiso 1 1 calc R U . . .
H1B H 0.1934 0.5510 0.1881 0.157 Uiso 1 1 calc R U . . .
C2 C 0.288(2) 0.4763(9) 0.1711(8) 0.150(5) Uani 1 1 d D U . . .
H2A H 0.3381 0.4466 0.1884 0.180 Uiso 1 1 calc R U . . .
H2B H 0.2207 0.4557 0.1542 0.180 Uiso 1 1 calc R U . . .
C3 C 0.358(2) 0.5087(10) 0.1361(8) 0.169(6) Uani 1 1 d D U . . .
H3A H 0.3084 0.5385 0.1187 0.202 Uiso 1 1 calc R U . . .
H3B H 0.4260 0.5289 0.1528 0.202 Uiso 1 1 calc R U . . .
C4 C 0.399(2) 0.4631(11) 0.1025(9) 0.213(9) Uani 1 1 d D U . . .
H4A H 0.4431 0.4828 0.0802 0.319 Uiso 1 1 calc R U . . .
H4B H 0.4484 0.4339 0.1199 0.319 Uiso 1 1 calc R U . . .
H4C H 0.3311 0.4435 0.0860 0.319 Uiso 1 1 calc R U . . .
C5 C 0.0776(16) 0.4572(7) 0.2229(7) 0.126(4) Uani 1 1 d D U . . .
H5A H 0.0396 0.4398 0.2484 0.151 Uiso 1 1 calc R U . . .
H5B H 0.1108 0.4247 0.2061 0.151 Uiso 1 1 calc R U . . .
C6 C -0.0174(17) 0.4891(8) 0.1890(8) 0.136(5) Uani 1 1 d D U . . .
H6A H -0.0528 0.5211 0.2056 0.163 Uiso 1 1 calc R U . . .
H6B H 0.0195 0.5067 0.1632 0.163 Uiso 1 1 calc R U . . .
C7 C -0.1126(18) 0.4457(9) 0.1695(8) 0.152(6) Uani 1 1 d D U . . .
H7A H -0.1507 0.4289 0.1952 0.182 Uiso 1 1 calc R U . . .
H7B H -0.0766 0.4131 0.1538 0.182 Uiso 1 1 calc R U . . .
C8 C -0.206(2) 0.4760(10) 0.1347(9) 0.184(8) Uani 1 1 d D U . . .
H8A H -0.2648 0.4472 0.1230 0.275 Uiso 1 1 calc R U . . .
H8B H -0.2427 0.5079 0.1503 0.275 Uiso 1 1 calc R U . . .
H8C H -0.1686 0.4921 0.1089 0.275 Uiso 1 1 calc R U . . .
C9 C 0.1330(18) 0.5499(8) 0.2684(7) 0.127(4) Uani 1 1 d D U . . .
H9A H 0.0803 0.5727 0.2458 0.152 Uiso 1 1 calc R U . . .
H9B H 0.2007 0.5752 0.2784 0.152 Uiso 1 1 calc R U . . .
C10 C 0.068(2) 0.5373(9) 0.3113(7) 0.139(5) Uani 1 1 d D U . . .
H10A H -0.0045 0.5152 0.3015 0.166 Uiso 1 1 calc R U . . .
H10B H 0.1174 0.5128 0.3337 0.166 Uiso 1 1 calc R U . . .
C11 C 0.038(2) 0.5947(10) 0.3344(9) 0.153(6) Uani 1 1 d . U . . .
H11A H 0.1098 0.6166 0.3450 0.184 Uiso 1 1 calc R U . . .
H11B H -0.0112 0.6196 0.3122 0.184 Uiso 1 1 calc R U . . .
C12 C -0.027(2) 0.5802(12) 0.3753(9) 0.193(9) Uani 1 1 d . U . . .
H12A H -0.0469 0.6166 0.3905 0.289 Uiso 1 1 calc R U . . .
H12B H -0.0985 0.5588 0.3645 0.289 Uiso 1 1 calc R U . . .
H12C H 0.0221 0.5558 0.3973 0.289 Uiso 1 1 calc R U . . .
C13 C 0.2560(17) 0.4575(8) 0.2758(7) 0.135(5) Uani 1 1 d D U . . .
H13A H 0.2805 0.4238 0.2577 0.162 Uiso 1 1 calc R U . . .
H13B H 0.2104 0.4416 0.2997 0.162 Uiso 1 1 calc R U . . .
C14 C 0.3676(18) 0.4875(9) 0.3006(8) 0.152(5) Uani 1 1 d D U . . .
H14A H 0.4300 0.4877 0.2800 0.182 Uiso 1 1 calc R U . . .
H14B H 0.3504 0.5286 0.3085 0.182 Uiso 1 1 calc R U . . .
C15 C 0.407(2) 0.4520(10) 0.3455(8) 0.172(6) Uani 1 1 d D U . . .
H15A H 0.3458 0.4534 0.3664 0.206 Uiso 1 1 calc R U . . .
H15B H 0.4200 0.4104 0.3375 0.206 Uiso 1 1 calc R U . . .
C16 C 0.521(2) 0.4778(12) 0.3705(10) 0.217(9) Uani 1 1 d D U . . .
H16A H 0.5449 0.4550 0.3985 0.326 Uiso 1 1 calc R U . . .
H16B H 0.5825 0.4759 0.3499 0.326 Uiso 1 1 calc R U . . .
H16C H 0.5084 0.5188 0.3788 0.326 Uiso 1 1 calc R U . . .
C17 C 0.2418(18) 0.7999(10) 0.6223(7) 0.149(5) Uani 1 1 d D U . . .
H17A H 0.2639 0.7710 0.5995 0.179 Uiso 1 1 calc R U . . .
H17B H 0.3115 0.8238 0.6324 0.179 Uiso 1 1 calc R U . . .
C18 C 0.148(2) 0.8404(11) 0.5983(9) 0.164(5) Uani 1 1 d . U . . .
H18A H 0.1326 0.8734 0.6188 0.197 Uiso 1 1 calc R U . . .
H18B H 0.0749 0.8185 0.5901 0.197 Uiso 1 1 calc R U . . .
C19 C 0.196(2) 0.8640(13) 0.5538(10) 0.185(6) Uani 1 1 d . U . . .
H19A H 0.2683 0.8867 0.5619 0.222 Uiso 1 1 calc R U . . .
H19B H 0.2131 0.8310 0.5334 0.222 Uiso 1 1 calc R U . . .
C20 C 0.102(3) 0.9027(14) 0.5299(11) 0.237(10) Uani 1 1 d . U . . .
H20A H 0.1279 0.9188 0.5016 0.356 Uiso 1 1 calc R U . . .
H20B H 0.0312 0.8796 0.5221 0.356 Uiso 1 1 calc R U . . .
H20C H 0.0862 0.9350 0.5505 0.356 Uiso 1 1 calc R U . . .
C21 C 0.1723(17) 0.8085(9) 0.7009(7) 0.137(5) Uani 1 1 d D U . . .
H21A H 0.1514 0.7843 0.7270 0.165 Uiso 1 1 calc R U . . .
H21B H 0.1009 0.8292 0.6879 0.165 Uiso 1 1 calc R U . . .
C22 C 0.2630(19) 0.8569(10) 0.7218(9) 0.157(5) Uani 1 1 d D U . . .
H22A H 0.3061 0.8723 0.6969 0.189 Uiso 1 1 calc R U . . .
H22B H 0.3199 0.8387 0.7455 0.189 Uiso 1 1 calc R U . . .
C23 C 0.199(2) 0.9105(11) 0.7447(9) 0.180(6) Uani 1 1 d D U . . .
H23A H 0.2485 0.9457 0.7495 0.217 Uiso 1 1 calc R U . . .
H23B H 0.1237 0.9210 0.7267 0.217 Uiso 1 1 calc R U . . .
C24 C 0.183(2) 0.8798(13) 0.7890(9) 0.219(10) Uani 1 1 d D U . . .
H24A H 0.1433 0.9061 0.8088 0.329 Uiso 1 1 calc R U . . .
H24B H 0.1357 0.8444 0.7823 0.329 Uiso 1 1 calc R U . . .
H24C H 0.2589 0.8689 0.8049 0.329 Uiso 1 1 calc R U . . .
C25 C 0.1033(16) 0.7268(10) 0.6510(8) 0.143(5) Uani 1 1 d D U . . .
H25A H 0.0349 0.7516 0.6408 0.172 Uiso 1 1 calc R U . . .
H25B H 0.0863 0.7053 0.6789 0.172 Uiso 1 1 calc R U . . .
C26 C 0.119(2) 0.6814(11) 0.6123(9) 0.167(5) Uani 1 1 d . U . . .
H26A H 0.1969 0.6627 0.6181 0.200 Uiso 1 1 calc R U . . .
H26B H 0.1139 0.7013 0.5819 0.200 Uiso 1 1 calc R U . . .
C27 C 0.022(2) 0.6341(12) 0.6122(10) 0.189(6) Uani 1 1 d . U . . .
H27A H 0.0294 0.6138 0.6425 0.227 Uiso 1 1 calc R U . . .
H27B H -0.0549 0.6533 0.6075 0.227 Uiso 1 1 calc R U . . .
C28 C 0.031(3) 0.5910(15) 0.5754(12) 0.250(10) Uani 1 1 d . U . . .
H28A H -0.0302 0.5616 0.5758 0.375 Uiso 1 1 calc R U . . .
H28B H 0.0232 0.6110 0.5454 0.375 Uiso 1 1 calc R U . . .
H28C H 0.1073 0.5716 0.5803 0.375 Uiso 1 1 calc R U . . .
C29 C 0.3152(16) 0.7313(10) 0.6832(8) 0.143(5) Uani 1 1 d D U . . .
H29A H 0.3408 0.7076 0.6578 0.172 Uiso 1 1 calc R U . . .
H29B H 0.3783 0.7595 0.6932 0.172 Uiso 1 1 calc R U . . .
C30 C 0.3007(19) 0.6906(11) 0.7234(9) 0.162(5) Uani 1 1 d . U . . .
H30A H 0.2847 0.7144 0.7504 0.195 Uiso 1 1 calc R U . . .
H30B H 0.2325 0.6649 0.7150 0.195 Uiso 1 1 calc R U . . .
C31 C 0.406(2) 0.6529(12) 0.7369(10) 0.182(6) Uani 1 1 d . U . . .
H31A H 0.4223 0.6302 0.7094 0.218 Uiso 1 1 calc R U . . .
H31B H 0.4730 0.6790 0.7456 0.218 Uiso 1 1 calc R U . . .
C32 C 0.397(2) 0.6129(13) 0.7736(11) 0.221(10) Uani 1 1 d . U . . .
H32A H 0.4697 0.5906 0.7796 0.331 Uiso 1 1 calc R U . . .
H32B H 0.3833 0.6346 0.8015 0.331 Uiso 1 1 calc R U . . .
H32C H 0.3325 0.5858 0.7652 0.331 Uiso 1 1 calc R U . . .
C33 C -0.060(2) 0.7746(15) 0.9323(8) 0.221(6) Uani 1 1 d . U . . .
H33A H -0.0580 0.8114 0.9144 0.265 Uiso 1 1 calc R U . . .
H33B H -0.0931 0.7437 0.9107 0.265 Uiso 1 1 calc R U . . .
C34 C -0.143(2) 0.7834(15) 0.9701(9) 0.240(7) Uani 1 1 d D U . . .
H34A H -0.1006 0.7995 0.9988 0.287 Uiso 1 1 calc R U . . .
H34B H -0.1803 0.7459 0.9773 0.287 Uiso 1 1 calc R U . . .
C35 C -0.238(3) 0.8295(16) 0.9474(10) 0.260(8) Uani 1 1 d D U . . .
H35A H -0.2130 0.8706 0.9531 0.312 Uiso 1 1 calc R U . . .
H35B H -0.2574 0.8229 0.9138 0.312 Uiso 1 1 calc R U . . .
C36 C -0.338(3) 0.8125(18) 0.9747(11) 0.297(11) Uani 1 1 d D U . . .
H36A H -0.4058 0.8371 0.9649 0.446 Uiso 1 1 calc R U . . .
H36B H -0.3581 0.7712 0.9689 0.446 Uiso 1 1 calc R U . . .
H36C H -0.3143 0.8183 1.0077 0.446 Uiso 1 1 calc R U . . .
C37 C 0.121(3) 0.8014(13) 0.9850(9) 0.216(6) Uani 1 1 d D U . . .
H37B H 0.1999 0.7873 0.9970 0.259 Uiso 1 1 calc R U . . .
H37A H 0.0746 0.8030 1.0114 0.259 Uiso 1 1 calc R U . . .
C38 C 0.133(3) 0.8660(16) 0.9659(10) 0.236(7) Uani 1 1 d . U . . .
H38A H 0.0555 0.8828 0.9554 0.283 Uiso 1 1 calc R U . . .
H38B H 0.1805 0.8664 0.9397 0.283 Uiso 1 1 calc R U . . .
C39 C 0.197(3) 0.9032(17) 1.0102(11) 0.256(8) Uani 1 1 d . U . . .
H39A H 0.1465 0.9070 1.0351 0.307 Uiso 1 1 calc R U . . .
H39B H 0.2717 0.8847 1.0227 0.307 Uiso 1 1 calc R U . . .
C40 C 0.215(4) 0.9570(18) 0.9896(12) 0.306(12) Uani 1 1 d . U . . .
H40A H 0.2536 0.9839 1.0127 0.459 Uiso 1 1 calc R U . . .
H40B H 0.2639 0.9515 0.9646 0.459 Uiso 1 1 calc R U . . .
H40C H 0.1400 0.9736 0.9769 0.459 Uiso 1 1 calc R U . . .
C41 C 0.067(3) 0.6992(16) 0.9787(9) 0.219(6) Uani 1 1 d . U . . .
H41A H 0.0233 0.7054 1.0056 0.263 Uiso 1 1 calc R U . . .
H41B H 0.1481 0.6892 0.9906 0.263 Uiso 1 1 calc R U . . .
C42 C 0.012(3) 0.6468(17) 0.9492(10) 0.241(7) Uani 1 1 d . U . . .
H42A H 0.0638 0.6361 0.9259 0.289 Uiso 1 1 calc R U . . .
H42B H -0.0631 0.6599 0.9325 0.289 Uiso 1 1 calc R U . . .
C43 C -0.011(3) 0.5905(18) 0.9782(11) 0.262(8) Uani 1 1 d . U . . .
H43A H -0.0579 0.5607 0.9598 0.314 Uiso 1 1 calc R U . . .
H43B H -0.0472 0.6000 1.0065 0.314 Uiso 1 1 calc R U . . .
C44 C 0.129(3) 0.5710(17) 0.9897(12) 0.298(12) Uani 1 1 d . U . . .
H44A H 0.1343 0.5351 1.0084 0.447 Uiso 1 1 calc R U . . .
H44B H 0.1615 0.5639 0.9606 0.447 Uiso 1 1 calc R U . . .
H44C H 0.1720 0.6026 1.0067 0.447 Uiso 1 1 calc R U . . .
C45 C 0.134(2) 0.7521(15) 0.9087(8) 0.211(6) Uani 1 1 d D U . . .
H45A H 0.1298 0.7904 0.8925 0.253 Uiso 1 1 calc R U . . .
H45B H 0.0940 0.7229 0.8872 0.253 Uiso 1 1 calc R U . . .
C46 C 0.263(2) 0.7343(15) 0.9192(9) 0.220(7) Uani 1 1 d . U . . .
H46A H 0.2677 0.6939 0.9318 0.264 Uiso 1 1 calc R U . . .
H46B H 0.3020 0.7610 0.9428 0.264 Uiso 1 1 calc R U . . .
C47 C 0.325(3) 0.7371(17) 0.8744(10) 0.235(8) Uani 1 1 d . U . . .
H47A H 0.2848 0.7109 0.8506 0.282 Uiso 1 1 calc R U . . .
H47B H 0.3215 0.7776 0.8621 0.282 Uiso 1 1 calc R U . . .
C48 C 0.442(3) 0.7194(17) 0.8849(11) 0.274(11) Uani 1 1 d . U . . .
H48B H 0.4813 0.7211 0.8569 0.411 Uiso 1 1 calc R U . . .
H48A H 0.4814 0.7457 0.9083 0.411 Uiso 1 1 calc R U . . .
H48C H 0.4448 0.6791 0.8968 0.411 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0615(5) 0.6249(2) 0.11182(19) 0.130(2) Uani 1 1 d . . . . .
Cl2 Cl 0.0193(4) 0.7902(2) 0.09836(15) 0.1060(16) Uani 1 1 d . . . . .
Cl3 Cl 0.3134(4) 0.7203(3) 0.07254(15) 0.1121(17) Uani 1 1 d . . . . .
Cl4 Cl 0.2981(5) 0.8169(2) 0.18911(16) 0.1028(15) Uani 1 1 d . . . . .
Cl5 Cl 0.3708(3) 0.66037(17) 0.19433(14) 0.0769(11) Uani 1 1 d . . . . .
Cl6 Cl 0.0935(4) 0.7048(2) 0.23114(16) 0.1026(15) Uani 1 1 d . . . . .
Cl7 Cl 0.3693(5) 0.6530(2) 0.32771(15) 0.1098(16) Uani 1 1 d . . . . .
Cl8 Cl 0.2488(5) 0.8118(3) 0.33074(18) 0.1263(18) Uani 1 1 d . . . . .
Cl9 Cl 0.5350(4) 0.7868(2) 0.28911(17) 0.1096(16) Uani 1 1 d . . . . .
N1 N 0.1763(14) 0.4965(6) 0.2434(6) 0.124(3) Uani 1 1 d D U . . .
N2 N 0.2071(13) 0.7666(8) 0.6639(6) 0.135(4) Uani 1 1 d D U . . .
N3 N 0.067(2) 0.7572(13) 0.9504(7) 0.209(5) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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
Cl1 Bi1 Cl3 96.34(18) . . ?
Cl1 Bi1 Cl2 91.98(17) . . ?
Cl3 Bi1 Cl2 95.05(14) . . ?
Cl1 Bi1 Cl5 98.15(15) . . ?
Cl3 Bi1 Cl5 86.98(13) . . ?
Cl2 Bi1 Cl5 169.39(15) . . ?
Cl1 Bi1 Cl4 168.50(16) . . ?
Cl3 Bi1 Cl4 94.52(16) . . ?
Cl2 Bi1 Cl4 90.83(15) . . ?
Cl5 Bi1 Cl4 78.62(12) . . ?
Cl1 Bi1 Cl6 88.37(16) . . ?
Cl3 Bi1 Cl6 163.96(13) . . ?
Cl2 Bi1 Cl6 100.11(13) . . ?
Cl5 Bi1 Cl6 77.16(12) . . ?
Cl4 Bi1 Cl6 80.16(14) . . ?
Cl8 Bi2 Cl9 89.86(17) . . ?
Cl8 Bi2 Cl7 95.36(17) . . ?
Cl9 Bi2 Cl7 93.46(16) . . ?
Cl8 Bi2 Cl4 100.13(16) . . ?
Cl9 Bi2 Cl4 87.41(15) . . ?
Cl7 Bi2 Cl4 164.49(15) . . ?
Cl8 Bi2 Cl6 93.97(16) . . ?
Cl9 Bi2 Cl6 168.22(15) . . ?
Cl7 Bi2 Cl6 97.27(15) . . ?
Cl4 Bi2 Cl6 80.95(14) . . ?
Cl8 Bi2 Cl5 170.11(15) . . ?
Cl9 Bi2 Cl5 99.42(13) . . ?
Cl7 Bi2 Cl5 87.54(13) . . ?
Cl4 Bi2 Cl5 77.05(12) . . ?
Cl6 Bi2 Cl5 76.27(12) . . ?
N1 C1 C2 116.0(15) . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C1 109.9(16) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 108.4(19) . . ?
C4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 114.7(14) . . ?
N1 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 C5 110.9(15) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 111.8(18) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 116.7(16) . . ?
N1 C9 H9A 108.1 . . ?
C10 C9 H9A 108.1 . . ?
N1 C9 H9B 108.1 . . ?
C10 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C9 110.5(17) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 109(2) . . ?
C12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 116.1(15) . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C13 108.1(16) . . ?
C15 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C16 C15 C14 110.6(19) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 115.3(18) . . ?
N2 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
N2 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 107(2) . . ?
C17 C18 H18A 110.4 . . ?
C19 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
C19 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C20 C19 C18 106(2) . . ?
C20 C19 H19A 110.5 . . ?
C18 C19 H19A 110.5 . . ?
C20 C19 H19B 110.5 . . ?
C18 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 119.0(17) . . ?
N2 C21 H21A 107.6 . . ?
C22 C21 H21A 107.6 . . ?
N2 C21 H21B 107.6 . . ?
C22 C21 H21B 107.6 . . ?
H21A C21 H21B 107.0 . . ?
C21 C22 C23 111.4(18) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 96(2) . . ?
C24 C23 H23A 112.5 . . ?
C22 C23 H23A 112.5 . . ?
C24 C23 H23B 112.5 . . ?
C22 C23 H23B 112.5 . . ?
H23A C23 H23B 110.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 114.8(17) . . ?
N2 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N2 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 108(2) . . ?
C25 C26 H26A 110.0 . . ?
C27 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C28 C27 C26 111(3) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 116.5(17) . . ?
C30 C29 H29A 108.2 . . ?
N2 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
N2 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C31 C30 C29 113(2) . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 116(2) . . ?
C32 C31 H31A 108.3 . . ?
C30 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
C30 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N3 115(2) . . ?
C34 C33 H33A 108.4 . . ?
N3 C33 H33A 108.4 . . ?
C34 C33 H33B 108.5 . . ?
N3 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 C35 104(2) . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
C35 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C36 C35 C34 98(2) . . ?
C36 C35 H35A 112.3 . . ?
C34 C35 H35A 112.2 . . ?
C36 C35 H35B 112.0 . . ?
C34 C35 H35B 112.0 . . ?
H35A C35 H35B 109.7 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.3 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 115(2) . . ?
N3 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
N3 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
H37B C37 H37A 107.5 . . ?
C37 C38 C39 104(2) . . ?
C37 C38 H38A 110.9 . . ?
C39 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C39 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C40 C39 C38 101(3) . . ?
C40 C39 H39A 111.6 . . ?
C38 C39 H39A 111.6 . . ?
C40 C39 H39B 111.6 . . ?
C38 C39 H39B 111.6 . . ?
H39A C39 H39B 109.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 112(2) . . ?
N3 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
N3 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C43 114(3) . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 96(3) . . ?
C42 C43 H43A 112.5 . . ?
C44 C43 H43A 112.5 . . ?
C42 C43 H43B 112.5 . . ?
C44 C43 H43B 112.5 . . ?
H43A C43 H43B 110.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C46 116(2) . . ?
N3 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
N3 C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 C47 110(2) . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46B 109.6 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C46 109(3) . . ?
C48 C47 H47A 109.8 . . ?
C46 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
C46 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48A 109.5 . . ?
H48B C48 H48A 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
Bi2 Cl4 Bi1 86.97(12) . . ?
Bi1 Cl5 Bi2 86.23(11) . . ?
Bi2 Cl6 Bi1 85.56(11) . . ?
C5 N1 C1 111.4(16) . . ?
C5 N1 C13 106.0(13) . . ?
C1 N1 C13 109.9(16) . . ?
C5 N1 C9 112.5(15) . . ?
C1 N1 C9 105.0(13) . . ?
C13 N1 C9 112.2(16) . . ?
C25 N2 C17 112.0(17) . . ?
C25 N2 C21 106.4(15) . . ?
C17 N2 C21 111.5(17) . . ?
C25 N2 C29 111.5(17) . . ?
C17 N2 C29 105.9(15) . . ?
C21 N2 C29 109.6(17) . . ?
C37 N3 C45 112(2) . . ?
C37 N3 C33 111(2) . . ?
C45 N3 C33 107.2(19) . . ?
C37 N3 C41 104(2) . . ?
C45 N3 C41 113(2) . . ?
C33 N3 C41 110(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
Bi1 Cl1 2.572(5) . ?
Bi1 Cl3 2.573(4) . ?
Bi1 Cl2 2.621(4) . ?
Bi1 Cl5 2.816(4) . ?
Bi1 Cl4 2.849(5) . ?
Bi1 Cl6 2.906(4) . ?
Bi2 Cl8 2.558(5) . ?
Bi2 Cl9 2.577(4) . ?
Bi2 Cl7 2.586(4) . ?
Bi2 Cl4 2.845(4) . ?
Bi2 Cl6 2.863(4) . ?
Bi2 Cl5 2.916(4) . ?
C1 N1 1.495(15) . ?
C1 C2 1.550(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.530(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.508(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N1 1.490(15) . ?
C5 C6 1.538(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.508(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.523(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.500(15) . ?
C9 C10 1.528(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.50(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.48(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N1 1.495(15) . ?
C13 C14 1.533(16) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.531(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.515(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N2 1.490(15) . ?
C17 C18 1.50(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.53(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.48(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.498(15) . ?
C21 C22 1.56(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.580(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.467(17) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N2 1.487(15) . ?
C25 C26 1.53(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.53(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.44(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.49(3) . ?
C29 N2 1.508(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.47(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.39(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.53(3) . ?
C33 N3 1.52(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.573(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.497(18) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N3 1.482(18) . ?
C37 C38 1.55(3) . ?
C37 H37B 0.9700 . ?
C37 H37A 0.9700 . ?
C38 C39 1.61(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.36(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N3 1.53(3) . ?
C41 C42 1.53(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.54(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.64(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N3 1.488(17) . ?
C45 C46 1.51(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.53(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.39(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48B 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48C 0.9600 . ?
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
N1 C1 C2 C3 -178.3(19) . . . . ?
C1 C2 C3 C4 -180(2) . . . . ?
N1 C5 C6 C7 179.3(18) . . . . ?
C5 C6 C7 C8 -178(2) . . . . ?
N1 C9 C10 C11 175.9(18) . . . . ?
C9 C10 C11 C12 179(2) . . . . ?
N1 C13 C14 C15 156(2) . . . . ?
C13 C14 C15 C16 177(2) . . . . ?
N2 C17 C18 C19 -173(2) . . . . ?
C17 C18 C19 C20 179(2) . . . . ?
N2 C21 C22 C23 158.7(19) . . . . ?
C21 C22 C23 C24 79(3) . . . . ?
N2 C25 C26 C27 165(2) . . . . ?
C25 C26 C27 C28 178(2) . . . . ?
N2 C29 C30 C31 174(2) . . . . ?
C29 C30 C31 C32 -179(3) . . . . ?
N3 C33 C34 C35 153(3) . . . . ?
C33 C34 C35 C36 155(3) . . . . ?
N3 C37 C38 C39 -179(3) . . . . ?
C37 C38 C39 C40 174(3) . . . . ?
N3 C41 C42 C43 -169(3) . . . . ?
C41 C42 C43 C44 -72(4) . . . . ?
N3 C45 C46 C47 -174(3) . . . . ?
C45 C46 C47 C48 -179(3) . . . . ?
C6 C5 N1 C1 -62(2) . . . . ?
C6 C5 N1 C13 178.7(19) . . . . ?
C6 C5 N1 C9 56(2) . . . . ?
C2 C1 N1 C5 -52(2) . . . . ?
C2 C1 N1 C13 65(2) . . . . ?
C2 C1 N1 C9 -173.8(18) . . . . ?
C14 C13 N1 C5 178.4(19) . . . . ?
C14 C13 N1 C1 58(2) . . . . ?
C14 C13 N1 C9 -58(2) . . . . ?
C10 C9 N1 C5 63(2) . . . . ?
C10 C9 N1 C1 -175.7(18) . . . . ?
C10 C9 N1 C13 -56(2) . . . . ?
C26 C25 N2 C17 56(3) . . . . ?
C26 C25 N2 C21 178(2) . . . . ?
C26 C25 N2 C29 -62(3) . . . . ?
C18 C17 N2 C25 61(3) . . . . ?
C18 C17 N2 C21 -59(3) . . . . ?
C18 C17 N2 C29 -178(2) . . . . ?
C22 C21 N2 C25 -179.5(19) . . . . ?
C22 C21 N2 C17 -57(3) . . . . ?
C22 C21 N2 C29 60(3) . . . . ?
C30 C29 N2 C25 -54(3) . . . . ?
C30 C29 N2 C17 -176(2) . . . . ?
C30 C29 N2 C21 64(3) . . . . ?
C38 C37 N3 C45 58(4) . . . . ?
C38 C37 N3 C33 -62(3) . . . . ?
C38 C37 N3 C41 -180(3) . . . . ?
C46 C45 N3 C37 58(4) . . . . ?
C46 C45 N3 C33 -179(3) . . . . ?
C46 C45 N3 C41 -58(4) . . . . ?
C34 C33 N3 C37 -56(4) . . . . ?
C34 C33 N3 C45 -179(3) . . . . ?
C34 C33 N3 C41 58(4) . . . . ?
C42 C41 N3 C37 179(3) . . . . ?
C42 C41 N3 C45 -60(4) . . . . ?
C42 C41 N3 C33 60(3) . . . . ?
