#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/30/7023041.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_7023041
loop_
_publ_author_name
'Johnson, Amber M.'
'Young, Michael C.'
'Hooley, Richard J.'
_publ_section_title
;
 Reversible multicomponent self-assembly mediated by bismuth ions.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8394
_journal_page_last               8401
_journal_paper_doi               10.1039/c3dt50578b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C39.59 H31.71 Bi Cl3 F9 N7.8 O12.05 S3'
_chemical_formula_weight         1391.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.057(1)
_cell_angle_beta                 92.112(1)
_cell_angle_gamma                96.452(1)
_cell_formula_units_Z            2
_cell_length_a                   10.5697(3)
_cell_length_b                   13.7043(4)
_cell_length_c                   20.0249(6)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.25
_cell_volume                     2849.71(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68323
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    3.433
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_correction_T_min  0.3770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.675
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         13040
_refine_ls_number_restraints     849
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+3.8749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                12130
_reflns_number_total             13040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50578b.txt
_cod_data_source_block           rhl19_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C39.59 H31.71 Bi Cl3 F9 N7.80 O12.05 S3'
_cod_database_code               7023041
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.512(2) 0.4566(16) 0.9798(12) 0.160(11) Uani 0.385(18) 1 d P . .
O2W O 0.5235(12) 0.9473(9) 0.6908(6) 0.073(4) Uani 0.660(16) 1 d PDU A 1
H1W H 0.462(6) 0.970(7) 0.712(5) 0.088 Uiso 0.660(16) 1 d PD A 1
H2W H 0.487(8) 0.896(5) 0.665(5) 0.088 Uiso 0.660(16) 1 d PD A 1
N1S N 0.3007(6) 0.9696(6) 0.7512(5) 0.091(3) Uani 0.730(7) 1 d PDU B 1
C2S C 0.2444(8) 0.9766(5) 0.7981(5) 0.067(2) Uani 0.730(7) 1 d PDU B 1
C3S C 0.1650(10) 0.9872(7) 0.8578(4) 0.085(2) Uani 0.730(7) 1 d PDU B 1
H3A H 0.1530 1.0572 0.8703 0.102 Uiso 0.730(7) 1 calc PR B 1
H3B H 0.2078 0.9637 0.8957 0.102 Uiso 0.730(7) 1 calc PR B 1
H3C H 0.0818 0.9477 0.8467 0.102 Uiso 0.730(7) 1 calc PR B 1
N1W N 0.528(2) 0.9256(15) 0.6728(10) 0.026(3) Uani 0.270(7) 1 d PDU B 2
C2W C 0.503(3) 0.913(3) 0.7253(9) 0.079(7) Uani 0.270(7) 1 d PDU B 2
C3W C 0.452(3) 0.9165(19) 0.7939(10) 0.085(2) Uani 0.270(7) 1 d PDU B 2
H3X H 0.4501 0.8510 0.8084 0.127 Uiso 0.270(7) 1 calc PR B 2
H3Y H 0.3657 0.9357 0.7925 0.127 Uiso 0.270(7) 1 calc PR B 2
H3Z H 0.5072 0.9654 0.8258 0.127 Uiso 0.270(7) 1 calc PR B 2
C1Y C 0.5140(6) 0.2077(5) 0.9572(6) 0.129(4) Uani 0.585(3) 1 d PDU . .
H1Y H 0.5250 0.2051 1.0067 0.155 Uiso 0.585(3) 1 calc PR . .
Cl1Y Cl 0.5150(3) 0.0850(4) 0.9118(2) 0.1440(19) Uani 0.585(3) 1 d PDU . .
Cl2Y Cl 0.6395(3) 0.2934(4) 0.93309(16) 0.1251(16) Uani 0.585(3) 1 d PDU . .
Cl3Y Cl 0.3635(3) 0.2537(5) 0.93991(16) 0.151(2) Uani 0.585(3) 1 d PDU . .
C1G C 0.5550(16) 0.2964(12) 0.7085(7) 0.075(3) Uani 0.415(3) 1 d PU C 1
H1G H 0.5236 0.2973 0.6609 0.090 Uiso 0.415(3) 1 calc PR C 1
Cl1G Cl 0.5750(4) 0.1793(3) 0.7178(2) 0.0855(13) Uani 0.415(3) 1 d PU C 1
Cl2G Cl 0.7014(6) 0.3728(5) 0.7239(4) 0.132(2) Uani 0.415(3) 1 d PU C 1
Cl3G Cl 0.4453(5) 0.3494(5) 0.7638(3) 0.120(2) Uani 0.415(3) 1 d PU C 1
N4S N 0.1515(8) -0.0518(4) 0.0182(3) 0.087(3) Uani 0.797(9) 1 d PU . .
C5S C 0.1557(6) 0.0269(4) 0.0424(3) 0.0539(16) Uani 0.797(9) 1 d PU . .
C6S C 0.1648(7) 0.1279(5) 0.0755(4) 0.068(2) Uani 0.797(9) 1 d PU . .
H6A H 0.2188 0.1354 0.1171 0.082 Uiso 0.797(9) 1 calc PR . .
H6B H 0.0795 0.1446 0.0864 0.082 Uiso 0.797(9) 1 calc PR . .
H6C H 0.2023 0.1726 0.0454 0.082 Uiso 0.797(9) 1 calc PR . .
S1C S 0.47083(13) 0.77251(14) 0.82232(7) 0.0378(5) Uani 0.797(7) 1 d PDU D 1
O1C O 0.4134(4) 0.8176(4) 0.8808(2) 0.0629(14) Uani 0.797(7) 1 d PDU D 1
O2C O 0.5921(4) 0.8221(3) 0.8077(2) 0.0508(12) Uani 0.797(7) 1 d PDU D 1
O3C O 0.3839(4) 0.7403(4) 0.7639(2) 0.0365(9) Uani 0.797(7) 1 d PDU D 1
C1C C 0.5094(4) 0.6556(5) 0.8444(3) 0.0635(17) Uani 0.797(7) 1 d PDU D 1
F1C F 0.5673(4) 0.6065(3) 0.7949(3) 0.0815(15) Uani 0.797(7) 1 d PDU D 1
F2C F 0.4049(4) 0.5997(4) 0.8570(3) 0.097(2) Uani 0.797(7) 1 d PDU D 1
F3C F 0.5876(4) 0.6697(5) 0.8993(2) 0.103(2) Uani 0.797(7) 1 d PDU D 1
S1F S 0.4781(9) 0.7076(17) 0.8200(5) 0.120(5) Uani 0.203(7) 1 d PDU D 2
O1F O 0.431(2) 0.745(2) 0.8846(8) 0.147(10) Uani 0.203(7) 1 d PDU D 2
O2F O 0.6016(16) 0.760(2) 0.8097(13) 0.122(9) Uani 0.203(7) 1 d PDU D 2
O3F O 0.386(2) 0.710(2) 0.7647(10) 0.094(9) Uani 0.203(7) 1 d PDU D 2
C1F C 0.4998(16) 0.5800(19) 0.8209(10) 0.133(8) Uani 0.203(7) 1 d PDU D 2
F1F F 0.559(3) 0.553(2) 0.7661(14) 0.184(13) Uani 0.203(7) 1 d PDU D 2
F2F F 0.385(2) 0.532(2) 0.8199(17) 0.219(14) Uani 0.203(7) 1 d PDU D 2
F3F F 0.568(2) 0.578(2) 0.8764(13) 0.156(10) Uani 0.203(7) 1 d PDU D 2
S1A S 0.7000(3) 0.8421(3) 0.5003(3) 0.0286(5) Uani 0.81(2) 1 d PDU E 1
O1A O 0.8217(6) 0.8068(7) 0.5146(4) 0.0460(18) Uani 0.81(2) 1 d PDU E 1
O2A O 0.6011(7) 0.7652(4) 0.4783(5) 0.061(2) Uani 0.81(2) 1 d PDU E 1
O3A O 0.6683(10) 0.9210(7) 0.5493(4) 0.0393(17) Uani 0.81(2) 1 d PDU E 1
C1A C 0.7357(6) 0.8999(4) 0.4256(3) 0.0312(12) Uani 0.81(2) 1 d PDU E 1
F1A F 0.6358(5) 0.9393(5) 0.4044(3) 0.0546(14) Uani 0.81(2) 1 d PDU E 1
F2A F 0.7686(6) 0.8337(5) 0.3755(3) 0.0487(13) Uani 0.81(2) 1 d PDU E 1
F3A F 0.8336(5) 0.9713(3) 0.4383(2) 0.0415(11) Uani 0.81(2) 1 d PDU E 1
S1D S 0.6935(14) 0.8310(11) 0.4870(8) 0.0286(5) Uani 0.19(2) 1 d PDU E 2
O1D O 0.7887(17) 0.7679(14) 0.5035(8) 0.021(3) Uani 0.19(2) 1 d PDU E 2
O2D O 0.5873(18) 0.7740(16) 0.4480(14) 0.041(5) Uani 0.19(2) 1 d PDU E 2
O3D O 0.662(3) 0.905(2) 0.5391(16) 0.027(5) Uani 0.19(2) 1 d PDU E 2
C1D C 0.770(3) 0.8993(16) 0.4248(12) 0.049(6) Uani 0.19(2) 1 d PDU E 2
F1D F 0.696(5) 0.9577(16) 0.3998(11) 0.072(8) Uani 0.19(2) 1 d PDU E 2
F2D F 0.808(4) 0.835(2) 0.3749(16) 0.089(10) Uani 0.19(2) 1 d PDU E 2
F3D F 0.876(3) 0.952(2) 0.4541(19) 0.082(7) Uani 0.19(2) 1 d PDU E 2
S2A S 1.0942(2) 0.48371(18) 0.58718(12) 0.0231(4) Uani 0.751(4) 1 d PDU E 1
O4A O 0.9852(4) 0.5358(3) 0.6016(3) 0.0300(10) Uani 0.751(4) 1 d PDU E 1
O5A O 1.2108(3) 0.5487(3) 0.5858(2) 0.0400(9) Uani 0.751(4) 1 d PDU E 1
O6A O 1.0716(6) 0.4012(4) 0.5332(2) 0.0323(12) Uani 0.751(4) 1 d PDU . 1
C2A C 1.1147(6) 0.4254(4) 0.6622(2) 0.0389(11) Uani 0.751(4) 1 d PDU E 1
F4A F 1.0136(5) 0.3627(4) 0.6697(2) 0.0576(13) Uani 0.751(4) 1 d PDU E 1
F5A F 1.2139(4) 0.3742(3) 0.6583(2) 0.0721(13) Uani 0.751(4) 1 d PDU E 1
F6A F 1.1352(4) 0.4926(2) 0.71680(15) 0.0603(12) Uani 0.751(4) 1 d PDU E 1
S2D S 1.0798(7) 0.4578(5) 0.5978(4) 0.0260(13) Uani 0.249(4) 1 d PDU E 2
O4D O 1.0083(15) 0.5330(10) 0.5785(6) 0.026(3) Uani 0.249(4) 1 d PDU E 2
O5D O 1.1969(10) 0.4975(9) 0.6374(6) 0.050(3) Uani 0.249(4) 1 d PDU E 2
O6D O 1.0980(19) 0.3807(11) 0.5432(7) 0.025(3) Uani 0.249(4) 1 d PDU E 2
C2D C 0.9800(13) 0.3960(9) 0.6550(6) 0.035(3) Uani 0.249(4) 1 d PDU E 2
F4D F 0.8639(9) 0.3701(7) 0.6283(5) 0.054(3) Uani 0.249(4) 1 d PDU E 2
F5D F 1.0298(14) 0.3150(8) 0.6693(6) 0.053(3) Uani 0.249(4) 1 d PDU E 2
F6D F 0.9774(13) 0.4566(7) 0.7133(4) 0.057(3) Uani 0.249(4) 1 d PDU E 2
Bi1 Bi 0.915771(10) 0.705569(8) 0.591665(5) 0.01951(4) Uani 1 1 d . . .
N1 N 0.7099(3) 0.5784(2) 0.58789(15) 0.0280(6) Uani 1 1 d . E .
C1 C 0.7003(3) 0.4847(3) 0.5581(2) 0.0394(9) Uani 1 1 d . . .
H1 H 0.7731 0.4609 0.5381 0.047 Uiso 1 1 calc R E .
C2 C 0.5893(4) 0.4204(3) 0.5550(3) 0.0522(12) Uani 1 1 d . E .
H2 H 0.5861 0.3540 0.5329 0.063 Uiso 1 1 calc R . .
C3 C 0.4833(4) 0.4536(3) 0.5842(3) 0.0549(12) Uani 1 1 d . . .
H3 H 0.4055 0.4109 0.5821 0.066 Uiso 1 1 calc R E .
C4 C 0.4919(4) 0.5505(3) 0.6168(2) 0.0424(9) Uani 1 1 d . E .
H4 H 0.4209 0.5750 0.6385 0.051 Uiso 1 1 calc R . .
C5 C 0.6060(3) 0.6105(3) 0.61713(17) 0.0288(7) Uani 1 1 d . . .
C6 C 0.6196(3) 0.7126(2) 0.65138(16) 0.0268(6) Uani 1 1 d . E .
H6 H 0.5511 0.7392 0.6742 0.032 Uiso 1 1 calc R . .
N2 N 0.7270(2) 0.76496(19) 0.64964(13) 0.0237(5) Uani 1 1 d . E .
N3 N 0.7457(3) 0.8588(2) 0.68425(13) 0.0258(5) Uani 1 1 d . . .
H3N H 0.682(4) 0.889(3) 0.701(2) 0.031 Uiso 1 1 d . . .
C7 C 0.8628(3) 0.9070(2) 0.68289(16) 0.0261(6) Uani 1 1 d . E .
O12 O 0.9479(2) 0.86925(17) 0.64994(13) 0.0323(5) Uani 1 1 d . E .
C8 C 0.8927(3) 1.0056(2) 0.72479(15) 0.0246(6) Uani 1 1 d . . .
C9 C 1.0041(3) 1.0635(2) 0.71458(17) 0.0298(7) Uani 1 1 d . E .
H9 H 1.0541 1.0430 0.6779 0.036 Uiso 1 1 calc R . .
C10 C 1.0435(3) 1.1510(2) 0.75711(17) 0.0299(7) Uani 1 1 d . . .
H10 H 1.1202 1.1900 0.7494 0.036 Uiso 1 1 calc R E .
C11 C 0.9712(3) 1.1825(2) 0.81150(15) 0.0245(6) Uani 1 1 d . E .
C12 C 0.8562(3) 1.1256(3) 0.82008(16) 0.0279(7) Uani 1 1 d . . .
H12 H 0.8043 1.1474 0.8556 0.034 Uiso 1 1 calc R E .
C13 C 0.8171(3) 1.0379(2) 0.77757(17) 0.0277(7) Uani 1 1 d . E .
H13 H 0.7391 0.9997 0.7842 0.033 Uiso 1 1 calc R . .
C14 C 1.0190(3) 1.2713(2) 0.86105(15) 0.0243(6) Uani 1 1 d . . .
C15 C 1.0907(4) 1.3538(2) 0.84126(16) 0.0312(7) Uani 1 1 d . E .
H15 H 1.1075 1.3544 0.7950 0.037 Uiso 1 1 calc R . .
C16 C 1.1375(4) 1.4349(2) 0.88919(17) 0.0319(7) Uani 1 1 d . . .
H16 H 1.1853 1.4908 0.8754 0.038 Uiso 1 1 calc R E .
C17 C 1.1148(3) 1.4342(2) 0.95668(16) 0.0271(6) Uani 1 1 d . E .
H17 H 1.1477 1.4896 0.9890 0.033 Uiso 1 1 calc R . .
C18 C 1.0439(3) 1.3529(2) 0.97772(15) 0.0225(6) Uani 1 1 d . . .
C19 C 0.9955(3) 1.2721(2) 0.92929(15) 0.0218(6) Uani 1 1 d . E .
H19 H 0.9460 1.2169 0.9431 0.026 Uiso 1 1 calc R . .
C20 C 1.0227(3) 1.3487(2) 1.04988(15) 0.0215(6) Uani 1 1 d . E .
C21 C 1.1177(3) 1.3893(2) 1.09971(16) 0.0253(6) Uani 1 1 d . . .
H21 H 1.1936 1.4249 1.0874 0.030 Uiso 1 1 calc R E .
C22 C 1.1024(3) 1.3784(2) 1.16645(16) 0.0263(6) Uani 1 1 d . E .
H22 H 1.1684 1.4054 1.1996 0.032 Uiso 1 1 calc R . .
C23 C 0.9902(3) 1.3277(2) 1.18557(15) 0.0221(6) Uani 1 1 d . . .
C24 C 0.8927(3) 1.2900(2) 1.13676(15) 0.0228(6) Uani 1 1 d . E .
H24 H 0.8150 1.2576 1.1495 0.027 Uiso 1 1 calc R . .
C25 C 0.9093(3) 1.3000(2) 1.06965(15) 0.0228(6) Uani 1 1 d . . .
H25 H 0.8431 1.2734 1.0366 0.027 Uiso 1 1 calc R E .
C26 C 0.9838(3) 1.3110(2) 1.25655(15) 0.0237(6) Uani 1 1 d . E .
O13 O 1.0828(2) 1.32315(18) 1.29399(11) 0.0289(5) Uani 1 1 d . . .
N4 N 0.8698(3) 1.2794(2) 1.27918(13) 0.0249(5) Uani 1 1 d . . .
H4N H 0.794(4) 1.274(3) 1.257(2) 0.030 Uiso 1 1 d . . .
N5 N 0.8708(2) 1.25969(19) 1.34446(13) 0.0233(5) Uani 1 1 d . . .
C27 C 0.7684(3) 1.2248(2) 1.36872(16) 0.0248(6) Uani 1 1 d . . .
H27 H 0.6899 1.2135 1.3426 0.030 Uiso 1 1 calc R E .
C28 C 0.7755(3) 1.2028(2) 1.43789(16) 0.0248(6) Uani 1 1 d . E .
C29 C 0.6672(3) 1.1686(3) 1.46829(19) 0.0329(7) Uani 1 1 d . . .
H29 H 0.5860 1.1598 1.4448 0.039 Uiso 1 1 calc R E .
C30 C 0.6795(4) 1.1473(3) 1.5339(2) 0.0396(9) Uani 1 1 d . E .
H30 H 0.6066 1.1241 1.5561 0.048 Uiso 1 1 calc R . .
C31 C 0.7978(4) 1.1601(3) 1.5663(2) 0.0415(9) Uani 1 1 d . . .
H31 H 0.8085 1.1451 1.6109 0.050 Uiso 1 1 calc R E .
C32 C 0.9026(3) 1.1957(3) 1.53245(18) 0.0337(7) Uani 1 1 d . E .
H32 H 0.9845 1.2056 1.5551 0.040 Uiso 1 1 calc R . .
N6 N 0.8919(3) 1.2162(2) 1.46958(13) 0.0255(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
H1W O2W H2W 103.6(17) . .
N1S C2S C3S 177.2(9) . .
C2S C3S H3A 109.5 . .
C2S C3S H3B 109.5 . .
H3A C3S H3B 109.5 . .
C2S C3S H3C 109.5 . .
H3A C3S H3C 109.5 . .
H3B C3S H3C 109.5 . .
C2W N1W H1W 50(6) . .
C2W N1W H2W 83(10) . .
H1W N1W H2W 91(6) . .
N1W C2W C3W 166(3) . .
N1W C2W H1W 70(4) . .
C3W C2W H1W 96(5) . .
N1W C2W H2W 27(4) . .
C3W C2W H2W 150(5) . .
H1W C2W H2W 75(5) . .
C2W C3W H3X 109.5 . .
C2W C3W H3Y 109.5 . .
H3X C3W H3Y 109.5 . .
C2W C3W H3Z 109.5 . .
H3X C3W H3Z 109.5 . .
H3Y C3W H3Z 109.5 . .
Cl2Y C1Y Cl1Y 111.7(5) . .
Cl2Y C1Y Cl3Y 107.8(5) . .
Cl1Y C1Y Cl3Y 110.1(5) . .
Cl2Y C1Y H1Y 109.1 . .
Cl1Y C1Y H1Y 109.1 . .
Cl3Y C1Y H1Y 109.1 . .
Cl1G C1G Cl2G 110.1(10) . .
Cl1G C1G Cl3G 113.8(8) . .
Cl2G C1G Cl3G 107.2(8) . .
Cl1G C1G H1G 108.5 . .
Cl2G C1G H1G 108.5 . .
Cl3G C1G H1G 108.5 . .
N4S C5S C6S 177.8(8) . .
C5S C6S H6A 109.5 . .
C5S C6S H6B 109.5 . .
H6A C6S H6B 109.5 . .
C5S C6S H6C 109.5 . .
H6A C6S H6C 109.5 . .
H6B C6S H6C 109.5 . .
O1C S1C O2C 115.6(2) . .
O1C S1C O3C 114.6(3) . .
O2C S1C O3C 114.4(2) . .
O1C S1C C1C 104.3(3) . .
O2C S1C C1C 103.8(2) . .
O3C S1C C1C 101.8(2) . .
F2C C1C F1C 109.0(5) . .
F2C C1C F3C 107.8(5) . .
F1C C1C F3C 107.5(5) . .
F2C C1C S1C 110.6(4) . .
F1C C1C S1C 110.9(4) . .
F3C C1C S1C 111.0(5) . .
O1F S1F O3F 111.4(9) . .
O1F S1F O2F 111.4(9) . .
O3F S1F O2F 111.6(9) . .
O1F S1F C1F 107.8(9) . .
O3F S1F C1F 107.0(9) . .
O2F S1F C1F 107.4(9) . .
F3F C1F F1F 113.1(11) . .
F3F C1F F2F 113.1(11) . .
F1F C1F F2F 112.5(11) . .
F3F C1F S1F 105.9(11) . .
F1F C1F S1F 105.8(11) . .
F2F C1F S1F 105.7(11) . .
O2A S1A O3A 116.1(5) . .
O2A S1A O1A 113.5(4) . .
O3A S1A O1A 114.5(5) . .
O2A S1A C1A 104.9(3) . .
O3A S1A C1A 104.9(4) . .
O1A S1A C1A 100.6(3) . .
S1A O1A Bi1 139.3(4) . .
F1A C1A F3A 108.3(4) . .
F1A C1A F2A 108.9(4) . .
F3A C1A F2A 106.6(5) . .
F1A C1A S1A 110.5(4) . .
F3A C1A S1A 111.4(4) . .
F2A C1A S1A 111.0(4) . .
O3D S1D O2D 115.6(16) . .
O3D S1D O1D 117.9(17) . .
O2D S1D O1D 111.0(12) . .
O3D S1D C1D 105.2(15) . .
O2D S1D C1D 102.0(12) . .
O1D S1D C1D 102.8(11) . .
S1D O1D Bi1 148.2(11) . .
F1D C1D F3D 110.2(18) . .
F1D C1D F2D 110(2) . .
F3D C1D F2D 106(2) . .
F1D C1D S1D 112.7(15) . .
F3D C1D S1D 108.2(15) . .
F2D C1D S1D 109.3(17) . .
O4A S2A O5A 113.3(3) . .
O4A S2A O6A 114.5(4) . .
O5A S2A O6A 116.0(3) . .
O4A S2A C2A 102.5(3) . .
O5A S2A C2A 104.6(3) . .
O6A S2A C2A 103.9(3) . .
S2A O4A Bi1 138.2(3) . .
S2A O6A Bi1 158.6(4) . 2_766
F4A C2A F6A 109.2(5) . .
F4A C2A F5A 107.1(5) . .
F6A C2A F5A 107.3(4) . .
F4A C2A S2A 111.1(4) . .
F6A C2A S2A 111.0(3) . .
F5A C2A S2A 111.0(4) . .
O4D S2D O6D 114.4(8) . .
O4D S2D O5D 113.3(10) . .
O6D S2D O5D 113.1(10) . .
O4D S2D C2D 104.7(8) . .
O6D S2D C2D 104.9(10) . .
O5D S2D C2D 105.1(8) . .
S2D O4D Bi1 156.7(9) . .
F4D C2D F6D 109.9(11) . .
F4D C2D F5D 109.4(12) . .
F6D C2D F5D 107.0(11) . .
F4D C2D S2D 110.9(9) . .
F6D C2D S2D 109.5(9) . .
F5D C2D S2D 110.0(10) . .
O12 Bi1 O13 78.48(9) . 2_777
O12 Bi1 O1A 75.2(3) . .
O13 Bi1 O1A 141.43(16) 2_777 .
O12 Bi1 O1D 88.0(4) . .
O13 Bi1 O1D 143.1(4) 2_777 .
O1A Bi1 O1D 14.2(3) . .
O12 Bi1 N2 64.45(8) . .
O13 Bi1 N2 68.41(8) 2_777 .
O1A Bi1 N2 74.96(12) . .
O1D Bi1 N2 74.8(4) . .
O12 Bi1 N5 68.81(9) . 2_777
O13 Bi1 N5 64.20(8) 2_777 2_777
O1A Bi1 N5 128.0(2) . 2_777
O1D Bi1 N5 141.0(5) . 2_777
N2 Bi1 N5 117.99(8) . 2_777
O12 Bi1 O4A 139.14(14) . .
O13 Bi1 O4A 69.58(13) 2_777 .
O1A Bi1 O4A 144.7(3) . .
O1D Bi1 O4A 132.7(4) . .
N2 Bi1 O4A 121.99(12) . .
N5 Bi1 O4A 74.57(13) 2_777 .
O12 Bi1 N6 78.36(8) . 2_777
O13 Bi1 N6 126.43(8) 2_777 2_777
O1A Bi1 N6 74.73(16) . 2_777
O1D Bi1 N6 82.9(5) . 2_777
N2 Bi1 N6 136.69(8) . 2_777
N5 Bi1 N6 62.47(8) 2_777 2_777
O4A Bi1 N6 100.47(12) . 2_777
O12 Bi1 N1 126.90(8) . .
O13 Bi1 N1 79.60(8) 2_777 .
O1A Bi1 N1 94.3(2) . .
O1D Bi1 N1 81.6(5) . .
N2 Bi1 N1 62.56(9) . .
N5 Bi1 N1 137.34(9) 2_777 .
O4A Bi1 N1 72.06(12) . .
N6 Bi1 N1 149.61(9) 2_777 .
O12 Bi1 O4D 143.3(4) . .
O13 Bi1 O4D 80.3(2) 2_777 .
O1A Bi1 O4D 135.8(3) . .
O1D Bi1 O4D 125.7(5) . .
N2 Bi1 O4D 132.3(3) . .
N5 Bi1 O4D 75.1(4) 2_777 .
O4A Bi1 O4D 11.5(2) . .
N6 Bi1 O4D 90.9(3) 2_777 .
N1 Bi1 O4D 77.3(4) . .
O12 Bi1 O6A 142.03(14) . 2_766
O13 Bi1 O6A 137.93(13) 2_777 2_766
O1A Bi1 O6A 76.3(2) . 2_766
O1D Bi1 O6A 67.6(4) . 2_766
N2 Bi1 O6A 129.71(15) . 2_766
N5 Bi1 O6A 112.26(15) 2_777 2_766
O4A Bi1 O6A 69.35(15) . 2_766
N6 Bi1 O6A 70.33(15) 2_777 2_766
N1 Bi1 O6A 79.61(16) . 2_766
O4D Bi1 O6A 59.6(3) . 2_766
C1 N1 C5 117.7(3) . .
C1 N1 Bi1 124.3(2) . .
C5 N1 Bi1 118.0(2) . .
N1 C1 C2 123.0(4) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 119.2(4) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 118.9(4) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 118.4(4) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
N1 C5 C4 122.8(3) . .
N1 C5 C6 116.9(3) . .
C4 C5 C6 120.2(3) . .
N2 C6 C5 117.6(3) . .
N2 C6 H6 121.2 . .
C5 C6 H6 121.2 . .
C6 N2 N3 119.3(3) . .
C6 N2 Bi1 124.9(2) . .
N3 N2 Bi1 115.74(18) . .
C7 N3 N2 115.7(3) . .
C7 N3 H3N 122(3) . .
N2 N3 H3N 122(3) . .
O12 C7 N3 121.9(3) . .
O12 C7 C8 119.8(3) . .
N3 C7 C8 118.2(3) . .
C7 O12 Bi1 122.1(2) . .
C9 C8 C13 119.3(3) . .
C9 C8 C7 118.5(3) . .
C13 C8 C7 122.0(3) . .
C8 C9 C10 120.8(3) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C9 C10 C11 120.5(3) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 118.5(3) . .
C12 C11 C14 120.7(3) . .
C10 C11 C14 120.7(3) . .
C13 C12 C11 120.9(3) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C8 119.9(3) . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
C19 C14 C15 118.9(3) . .
C19 C14 C11 119.6(3) . .
C15 C14 C11 121.5(3) . .
C16 C15 C14 120.2(3) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C17 C16 C15 120.4(3) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.5(3) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C19 118.9(3) . .
C17 C18 C20 121.6(3) . .
C19 C18 C20 119.5(3) . .
C14 C19 C18 121.1(3) . .
C14 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C21 C20 C25 118.5(3) . .
C21 C20 C18 120.7(3) . .
C25 C20 C18 120.7(3) . .
C22 C21 C20 120.8(3) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 120.3(3) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 119.5(3) . .
C24 C23 C26 122.6(3) . .
C22 C23 C26 117.8(3) . .
C25 C24 C23 119.9(3) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C20 120.9(3) . .
C24 C25 H25 119.5 . .
C20 C25 H25 119.5 . .
O13 C26 N4 121.1(3) . .
O13 C26 C23 120.2(3) . .
N4 C26 C23 118.7(3) . .
C26 O13 Bi1 122.99(19) . 2_777
C26 N4 N5 116.1(3) . .
C26 N4 H4N 127(3) . .
N5 N4 H4N 117(3) . .
C27 N5 N4 120.2(3) . .
C27 N5 Bi1 124.3(2) . 2_777
N4 N5 Bi1 115.56(18) . 2_777
N5 C27 C28 117.9(3) . .
N5 C27 H27 121.1 . .
C28 C27 H27 121.1 . .
N6 C28 C29 122.3(3) . .
N6 C28 C27 116.8(3) . .
C29 C28 C27 120.9(3) . .
C28 C29 C30 118.6(3) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
C31 C30 C29 119.3(3) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
C30 C31 C32 118.8(3) . .
C30 C31 H31 120.6 . .
C32 C31 H31 120.6 . .
N6 C32 C31 122.4(4) . .
N6 C32 H32 118.8 . .
C31 C32 H32 118.8 . .
C32 N6 C28 118.6(3) . .
C32 N6 Bi1 122.9(2) . 2_777
C28 N6 Bi1 118.4(2) . 2_777
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W O1W 1.40(4) 2_667
O2W H1W 0.855(10) .
O2W H2W 0.850(10) .
N1S C2S 1.128(11) .
C2S C3S 1.486(12) .
C3S H3A 0.9800 .
C3S H3B 0.9800 .
C3S H3C 0.9800 .
N1W C2W 1.12(2) .
N1W H1W 1.22(3) .
N1W H2W 0.55(5) .
C2W C3W 1.491(19) .
C2W H1W 1.00(10) .
C2W H2W 1.19(9) .
C3W H3X 0.9800 .
C3W H3Y 0.9800 .
C3W H3Z 0.9800 .
C1Y Cl2Y 1.796(7) .
C1Y Cl1Y 1.797(7) .
C1Y Cl3Y 1.816(7) .
C1Y H1Y 1.0000 .
C1G Cl1G 1.676(16) .
C1G Cl2G 1.760(17) .
C1G Cl3G 1.776(17) .
C1G H1G 1.0000 .
N4S C5S 1.114(8) .
C5S C6S 1.440(8) .
C6S H6A 0.9800 .
C6S H6B 0.9800 .
C6S H6C 0.9800 .
S1C O1C 1.433(3) .
S1C O2C 1.442(3) .
S1C O3C 1.446(4) .
S1C C1C 1.807(7) .
C1C F2C 1.325(5) .
C1C F1C 1.326(6) .
C1C F3C 1.329(5) .
S1F O1F 1.451(10) .
S1F O3F 1.453(10) .
S1F O2F 1.455(10) .
S1F C1F 1.792(11) .
C1F F3F 1.307(10) .
C1F F1F 1.311(10) .
C1F F2F 1.312(10) .
S1A O2A 1.409(5) .
S1A O3A 1.433(5) .
S1A O1A 1.458(4) .
S1A C1A 1.820(5) .
O1A Bi1 2.467(4) .
C1A F1A 1.321(6) .
C1A F3A 1.332(6) .
C1A F2A 1.338(6) .
S1D O3D 1.427(15) .
S1D O2D 1.432(14) .
S1D O1D 1.456(14) .
S1D C1D 1.820(9) .
O1D Bi1 2.482(15) .
C1D F1D 1.319(17) .
C1D F3D 1.331(17) .
C1D F2D 1.341(16) .
S2A O4A 1.440(4) .
S2A O5A 1.440(4) .
S2A O6A 1.442(5) .
S2A C2A 1.815(5) .
O4A Bi1 2.548(4) .
O6A Bi1 2.731(4) 2_766
C2A F4A 1.320(7) .
C2A F6A 1.322(5) .
C2A F5A 1.324(6) .
S2D O4D 1.431(12) .
S2D O6D 1.444(12) .
S2D O5D 1.454(11) .
S2D C2D 1.817(9) .
O4D Bi1 2.643(12) .
C2D F4D 1.310(15) .
C2D F6D 1.339(13) .
C2D F5D 1.342(13) .
Bi1 O12 2.361(2) .
Bi1 O13 2.377(2) 2_777
Bi1 N2 2.503(3) .
Bi1 N5 2.515(3) 2_777
Bi1 N6 2.617(3) 2_777
Bi1 N1 2.622(3) .
Bi1 O6A 2.731(4) 2_766
N1 C1 1.330(5) .
N1 C5 1.351(4) .
C1 C2 1.379(5) .
C1 H1 0.9500 .
C2 C3 1.376(6) .
C2 H2 0.9500 .
C3 C4 1.387(6) .
C3 H3 0.9500 .
C4 C5 1.381(5) .
C4 H4 0.9500 .
C5 C6 1.458(5) .
C6 N2 1.277(4) .
C6 H6 0.9500 .
N2 N3 1.363(4) .
N3 C7 1.339(4) .
N3 H3N 0.88(4) .
C7 O12 1.250(4) .
C7 C8 1.482(4) .
C8 C9 1.383(4) .
C8 C13 1.400(4) .
C9 C10 1.383(5) .
C9 H9 0.9500 .
C10 C11 1.400(4) .
C10 H10 0.9500 .
C11 C12 1.398(4) .
C11 C14 1.486(4) .
C12 C13 1.383(4) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C19 1.397(4) .
C14 C15 1.401(4) .
C15 C16 1.394(5) .
C15 H15 0.9500 .
C16 C17 1.382(5) .
C16 H16 0.9500 .
C17 C18 1.396(4) .
C17 H17 0.9500 .
C18 C19 1.402(4) .
C18 C20 1.478(4) .
C19 H19 0.9500 .
C20 C21 1.399(4) .
C20 C25 1.403(4) .
C21 C22 1.379(4) .
C21 H21 0.9500 .
C22 C23 1.400(4) .
C22 H22 0.9500 .
C23 C24 1.396(4) .
C23 C26 1.474(4) .
C24 C25 1.385(4) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 O13 1.246(4) .
C26 N4 1.350(4) .
O13 Bi1 2.377(2) 2_777
N4 N5 1.371(4) .
N4 H4N 0.89(4) .
N5 C27 1.274(4) .
N5 Bi1 2.515(3) 2_777
C27 C28 1.459(5) .
C27 H27 0.9500 .
C28 N6 1.344(4) .
C28 C29 1.383(4) .
C29 C30 1.390(5) .
C29 H29 0.9500 .
C30 C31 1.369(6) .
C30 H30 0.9500 .
C31 C32 1.396(5) .
C31 H31 0.9500 .
C32 N6 1.332(4) .
C32 H32 0.9500 .
N6 Bi1 2.617(3) 2_777
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H1W N1S 0.855(10) 1.90(4) 2.714(14) 158(9) .
N3 H3N N1W 0.88(4) 1.85(5) 2.59(2) 140(4) .
N3 H3N O2W 0.88(4) 1.95(4) 2.761(12) 152(4) .
N4 H4N O3C 0.89(4) 1.89(4) 2.759(5) 163(4) 2_677
N4 H4N O3F 0.89(4) 1.98(5) 2.839(18) 161(4) 2_677
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_4
O1C S1C C1C F2C 60.8(4) . .
O2C S1C C1C F2C -177.8(4) . .
O3C S1C C1C F2C -58.7(5) . .
O1C S1C C1C F1C -178.2(4) . .
O2C S1C C1C F1C -56.8(4) . .
O3C S1C C1C F1C 62.3(4) . .
O1C S1C C1C F3C -58.9(4) . .
O2C S1C C1C F3C 62.6(4) . .
O3C S1C C1C F3C -178.3(4) . .
O1F S1F C1F F3F -51.1(15) . .
O3F S1F C1F F3F -171.0(15) . .
O2F S1F C1F F3F 69.0(15) . .
O1F S1F C1F F1F -171.3(15) . .
O3F S1F C1F F1F 68.7(16) . .
O2F S1F C1F F1F -51.2(16) . .
O1F S1F C1F F2F 69.2(15) . .
O3F S1F C1F F2F -50.7(15) . .
O2F S1F C1F F2F -170.7(15) . .
O2A S1A O1A Bi1 -62.2(9) . .
O3A S1A O1A Bi1 74.5(10) . .
C1A S1A O1A Bi1 -173.7(8) . .
O2A S1A C1A F1A 63.1(5) . .
O3A S1A C1A F1A -59.8(6) . .
O1A S1A C1A F1A -178.9(5) . .
O2A S1A C1A F3A -176.5(5) . .
O3A S1A C1A F3A 60.6(6) . .
O1A S1A C1A F3A -58.5(5) . .
O2A S1A C1A F2A -57.9(5) . .
O3A S1A C1A F2A 179.3(6) . .
O1A S1A C1A F2A 60.2(5) . .
O3D S1D O1D Bi1 15(3) . .
O2D S1D O1D Bi1 -122(3) . .
C1D S1D O1D Bi1 130(3) . .
O3D S1D C1D F1D -60(2) . .
O2D S1D C1D F1D 61(2) . .
O1D S1D C1D F1D 176.2(18) . .
O3D S1D C1D F3D 62(2) . .
O2D S1D C1D F3D -176.8(18) . .
O1D S1D C1D F3D -61.7(18) . .
O3D S1D C1D F2D 177(2) . .
O2D S1D C1D F2D -62(2) . .
O1D S1D C1D F2D 53(2) . .
O5A S2A O4A Bi1 23.9(6) . .
O6A S2A O4A Bi1 -112.3(5) . .
C2A S2A O4A Bi1 136.0(4) . .
O4A S2A O6A Bi1 107.9(10) . 2_766
O5A S2A O6A Bi1 -27.1(11) . 2_766
C2A S2A O6A Bi1 -141.2(9) . 2_766
O4A S2A C2A F4A 61.8(5) . .
O5A S2A C2A F4A -179.7(4) . .
O6A S2A C2A F4A -57.7(5) . .
O4A S2A C2A F6A -59.9(5) . .
O5A S2A C2A F6A 58.6(5) . .
O6A S2A C2A F6A -179.4(5) . .
O4A S2A C2A F5A -179.1(4) . .
O5A S2A C2A F5A -60.6(4) . .
O6A S2A C2A F5A 61.4(5) . .
O6D S2D O4D Bi1 -166(2) . .
O5D S2D O4D Bi1 -35(3) . .
C2D S2D O4D Bi1 79(2) . .
O4D S2D C2D F4D 50.6(13) . .
O6D S2D C2D F4D -70.2(12) . .
O5D S2D C2D F4D 170.2(10) . .
O4D S2D C2D F6D -70.9(13) . .
O6D S2D C2D F6D 168.3(11) . .
O5D S2D C2D F6D 48.7(12) . .
O4D S2D C2D F5D 171.7(12) . .
O6D S2D C2D F5D 50.9(13) . .
O5D S2D C2D F5D -68.6(12) . .
S1A O1A Bi1 O12 -89.4(7) . .
S1A O1A Bi1 O13 -40.9(10) . 2_777
S1A O1A Bi1 O1D 65.0(17) . .
S1A O1A Bi1 N2 -22.4(7) . .
S1A O1A Bi1 N5 -136.4(6) . 2_777
S1A O1A Bi1 O4A 102.3(6) . .
S1A O1A Bi1 N6 -171.1(8) . 2_777
S1A O1A Bi1 N1 37.7(8) . .
S1A O1A Bi1 O4D 113.9(8) . .
S1A O1A Bi1 O6A 115.9(8) . 2_766
S1D O1D Bi1 O12 -42(2) . .
S1D O1D Bi1 O13 26(3) . 2_777
S1D O1D Bi1 O1A -67(2) . .
S1D O1D Bi1 N2 22(2) . .
S1D O1D Bi1 N5 -94(2) . 2_777
S1D O1D Bi1 O4A 142(2) . .
S1D O1D Bi1 N6 -121(2) . 2_777
S1D O1D Bi1 N1 86(2) . .
S1D O1D Bi1 O4D 154(2) . .
S1D O1D Bi1 O6A 168(3) . 2_766
S2A O4A Bi1 O12 -79.6(5) . .
S2A O4A Bi1 O13 -120.5(5) . 2_777
S2A O4A Bi1 O1A 83.0(6) . .
S2A O4A Bi1 O1D 94.6(8) . .
S2A O4A Bi1 N2 -166.4(4) . .
S2A O4A Bi1 N5 -52.8(5) . 2_777
S2A O4A Bi1 N6 4.7(5) . 2_777
S2A O4A Bi1 N1 154.2(5) . .
S2A O4A Bi1 O4D 38(2) . .
S2A O4A Bi1 O6A 68.8(5) . 2_766
S2D O4D Bi1 O12 21(3) . .
S2D O4D Bi1 O13 -34(2) . 2_777
S2D O4D Bi1 O1A 162(2) . .
S2D O4D Bi1 O1D 175(2) . .
S2D O4D Bi1 N2 -83(3) . .
S2D O4D Bi1 N5 32(2) . 2_777
S2D O4D Bi1 O4A -54.0(16) . .
S2D O4D Bi1 N6 93(2) . 2_777
S2D O4D Bi1 N1 -115(2) . .
S2D O4D Bi1 O6A 159(3) . 2_766
O12 Bi1 N1 C1 -175.0(3) . .
O13 Bi1 N1 C1 -108.0(3) 2_777 .
O1A Bi1 N1 C1 110.4(3) . .
O1D Bi1 N1 C1 103.8(5) . .
N2 Bi1 N1 C1 -179.0(3) . .
N5 Bi1 N1 C1 -76.5(3) 2_777 .
O4A Bi1 N1 C1 -36.3(3) . .
N6 Bi1 N1 C1 43.6(4) 2_777 .
O4D Bi1 N1 C1 -25.7(4) . .
O6A Bi1 N1 C1 35.2(3) 2_766 .
O12 Bi1 N1 C5 6.1(3) . .
O13 Bi1 N1 C5 73.0(2) 2_777 .
O1A Bi1 N1 C5 -68.5(3) . .
O1D Bi1 N1 C5 -75.1(4) . .
N2 Bi1 N1 C5 2.1(2) . .
N5 Bi1 N1 C5 104.6(3) 2_777 .
O4A Bi1 N1 C5 144.8(3) . .
N6 Bi1 N1 C5 -135.3(2) 2_777 .
O4D Bi1 N1 C5 155.4(4) . .
O6A Bi1 N1 C5 -143.7(3) 2_766 .
C5 N1 C1 C2 1.2(6) . .
Bi1 N1 C1 C2 -177.7(4) . .
N1 C1 C2 C3 -0.5(8) . .
C1 C2 C3 C4 -0.9(8) . .
C2 C3 C4 C5 1.6(8) . .
C1 N1 C5 C4 -0.4(5) . .
Bi1 N1 C5 C4 178.6(3) . .
C1 N1 C5 C6 178.1(3) . .
Bi1 N1 C5 C6 -2.9(4) . .
C3 C4 C5 N1 -1.0(6) . .
C3 C4 C5 C6 -179.4(4) . .
N1 C5 C6 N2 2.0(5) . .
C4 C5 C6 N2 -179.5(4) . .
C5 C6 N2 N3 -176.3(3) . .
C5 C6 N2 Bi1 0.1(4) . .
O12 Bi1 N2 C6 -177.5(3) . .
O13 Bi1 N2 C6 -90.3(3) 2_777 .
O1A Bi1 N2 C6 102.0(4) . .
O1D Bi1 N2 C6 87.3(5) . .
N5 Bi1 N2 C6 -132.6(3) 2_777 .
O4A Bi1 N2 C6 -43.9(3) . .
N6 Bi1 N2 C6 148.9(2) 2_777 .
N1 Bi1 N2 C6 -1.1(2) . .
O4D Bi1 N2 C6 -37.4(5) . .
O6A Bi1 N2 C6 44.8(3) 2_766 .
O12 Bi1 N2 N3 -1.0(2) . .
O13 Bi1 N2 N3 86.2(2) 2_777 .
O1A Bi1 N2 N3 -81.5(3) . .
O1D Bi1 N2 N3 -96.2(5) . .
N5 Bi1 N2 N3 43.9(2) 2_777 .
O4A Bi1 N2 N3 132.6(2) . .
N6 Bi1 N2 N3 -34.6(3) 2_777 .
N1 Bi1 N2 N3 175.4(2) . .
O4D Bi1 N2 N3 139.1(5) . .
O6A Bi1 N2 N3 -138.7(2) 2_766 .
C6 N2 N3 C7 176.5(3) . .
Bi1 N2 N3 C7 -0.2(3) . .
N2 N3 C7 O12 2.5(5) . .
N2 N3 C7 C8 -174.4(3) . .
N3 C7 O12 Bi1 -3.7(5) . .
C8 C7 O12 Bi1 173.1(2) . .
O13 Bi1 O12 C7 -69.0(3) 2_777 .
O1A Bi1 O12 C7 82.6(3) . .
O1D Bi1 O12 C7 76.5(5) . .
N2 Bi1 O12 C7 2.4(3) . .
N5 Bi1 O12 C7 -135.6(3) 2_777 .
O4A Bi1 O12 C7 -107.8(3) . .
N6 Bi1 O12 C7 159.6(3) 2_777 .
N1 Bi1 O12 C7 -1.5(3) . .
O4D Bi1 O12 C7 -124.9(5) . .
O6A Bi1 O12 C7 125.0(3) 2_766 .
O12 C7 C8 C9 14.7(5) . .
N3 C7 C8 C9 -168.4(3) . .
O12 C7 C8 C13 -160.0(3) . .
N3 C7 C8 C13 16.9(5) . .
C13 C8 C9 C10 2.1(5) . .
C7 C8 C9 C10 -172.8(3) . .
C8 C9 C10 C11 0.1(6) . .
C9 C10 C11 C12 -2.5(5) . .
C9 C10 C11 C14 174.3(3) . .
C10 C11 C12 C13 2.6(5) . .
C14 C11 C12 C13 -174.1(3) . .
C11 C12 C13 C8 -0.5(5) . .
C9 C8 C13 C12 -1.9(5) . .
C7 C8 C13 C12 172.8(3) . .
C12 C11 C14 C19 33.8(5) . .
C10 C11 C14 C19 -142.9(3) . .
C12 C11 C14 C15 -148.2(3) . .
C10 C11 C14 C15 35.1(5) . .
C19 C14 C15 C16 0.0(5) . .
C11 C14 C15 C16 -178.1(3) . .
C14 C15 C16 C17 0.7(6) . .
C15 C16 C17 C18 -0.5(6) . .
C16 C17 C18 C19 -0.4(5) . .
C16 C17 C18 C20 177.5(3) . .
C15 C14 C19 C18 -0.9(5) . .
C11 C14 C19 C18 177.2(3) . .
C17 C18 C19 C14 1.1(5) . .
C20 C18 C19 C14 -176.9(3) . .
C17 C18 C20 C21 -35.5(5) . .
C19 C18 C20 C21 142.4(3) . .
C17 C18 C20 C25 147.5(3) . .
C19 C18 C20 C25 -34.6(4) . .
C25 C20 C21 C22 2.5(5) . .
C18 C20 C21 C22 -174.6(3) . .
C20 C21 C22 C23 -1.1(5) . .
C21 C22 C23 C24 -1.3(5) . .
C21 C22 C23 C26 174.9(3) . .
C22 C23 C24 C25 2.3(5) . .
C26 C23 C24 C25 -173.7(3) . .
C23 C24 C25 C20 -0.9(5) . .
C21 C20 C25 C24 -1.5(5) . .
C18 C20 C25 C24 175.6(3) . .
C24 C23 C26 O13 161.7(3) . .
C22 C23 C26 O13 -14.3(5) . .
C24 C23 C26 N4 -16.2(5) . .
C22 C23 C26 N4 167.7(3) . .
N4 C26 O13 Bi1 -0.6(4) . 2_777
C23 C26 O13 Bi1 -178.4(2) . 2_777
O13 C26 N4 N5 -1.5(5) . .
C23 C26 N4 N5 176.4(3) . .
C26 N4 N5 C27 -176.5(3) . .
C26 N4 N5 Bi1 2.6(3) . 2_777
N4 N5 C27 C28 178.5(3) . .
Bi1 N5 C27 C28 -0.5(4) 2_777 .
N5 C27 C28 N6 -3.5(4) . .
N5 C27 C28 C29 177.4(3) . .
N6 C28 C29 C30 -0.1(5) . .
C27 C28 C29 C30 179.0(3) . .
C28 C29 C30 C31 -0.4(6) . .
C29 C30 C31 C32 0.9(6) . .
C30 C31 C32 N6 -1.0(6) . .
C31 C32 N6 C28 0.5(5) . .
C31 C32 N6 Bi1 175.6(3) . 2_777
C29 C28 N6 C32 0.0(5) . .
C27 C28 N6 C32 -179.1(3) . .
C29 C28 N6 Bi1 -175.3(2) . 2_777
C27 C28 N6 Bi1 5.5(4) . 2_777
