#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307163.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_4307163
loop_
_publ_author_name
'Kunhao Li'
'Guo Huang'
'Zhengtao Xu'
'Mingliang Zhang'
'Matthias Zeller'
'Allen D. Hunter'
'Stephen Sin-Yin Chui'
'Chi-Ming Che'
'Wai-Yeung Wong'
_publ_section_title
;
Multiple Bismuth(III)-Thioether Secondary Interactions Integrate
Metalloporphyrin Ligands into Functional Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4844
_journal_page_last               4849
_journal_paper_doi               10.1021/ic061711m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C56 H52 N4 S12 Zn, 4(C6 H5 N O2), 4(C6 H6), 4(Bi Br3)'
_chemical_formula_sum            'C104 H96 Bi4 Br12 N8 O8 S12 Zn'
_chemical_formula_weight         3830.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.879(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.894(2)
_cell_length_b                   27.684(5)
_cell_length_c                   16.744(3)
_cell_measurement_reflns_used    9370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.24
_cell_volume                     6163.0(18)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.10'
_computing_publication_material  'SHELXTL 6.10'
_computing_structure_refinement  'SHELXTL 6.10'
_computing_structure_solution    'SHELXTL 6.10 (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63259
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.032
_exptl_absorpt_correction_T_max  0.37
_exptl_absorpt_correction_T_min  0.0708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT+; Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3628
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.507
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         15310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0343P)²+3.2609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                13534
_reflns_number_total             15310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061711m-file001_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6162.9(18)
_cod_database_code               4307163
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.633903(10) 0.138241(5) 1.024829(8) 0.01642(4) Uani 1 1 d . . .
Bi2 Bi 0.692880(10) 0.184178(5) 0.750520(8) 0.01741(4) Uani 1 1 d . . .
Br1 Br 0.79442(3) 0.080502(15) 1.07515(3) 0.03024(10) Uani 1 1 d . . .
Br2 Br 0.54479(3) 0.100483(14) 1.13055(2) 0.02460(8) Uani 1 1 d . . .
Br3 Br 0.72206(3) 0.208420(15) 1.12724(3) 0.02993(10) Uani 1 1 d . . .
Br4 Br 0.77211(4) 0.262986(15) 0.70937(3) 0.03251(10) Uani 1 1 d . . .
Br5 Br 0.72949(3) 0.213794(13) 0.90883(2) 0.02218(8) Uani 1 1 d . . .
Br6 Br 0.86255(3) 0.134335(15) 0.78627(3) 0.02966(10) Uani 1 1 d . . .
C1 C 0.2976(3) 0.47688(12) 0.8726(2) 0.0140(7) Uani 1 1 d . . .
C2 C 0.2439(3) 0.43856(13) 0.8199(2) 0.0194(7) Uani 1 1 d . . .
H2 H 0.1768 0.4398 0.7844 0.023 Uiso 1 1 calc R . .
C3 C 0.3071(3) 0.40064(12) 0.8304(2) 0.0175(7) Uani 1 1 d . . .
H3 H 0.2935 0.3704 0.8027 0.021 Uiso 1 1 calc R . .
C4 C 0.3994(3) 0.41465(12) 0.8918(2) 0.0136(6) Uani 1 1 d . . .
C5 C 0.4830(3) 0.38447(11) 0.9238(2) 0.0138(7) Uani 1 1 d . . .
C6 C 0.5722(3) 0.39695(12) 0.9823(2) 0.0138(6) Uani 1 1 d . . .
C7 C 0.6565(3) 0.36498(12) 1.0140(2) 0.0157(7) Uani 1 1 d . . .
H7 H 0.6603 0.3321 0.9991 0.019 Uiso 1 1 calc R . .
C8 C 0.7295(3) 0.39062(12) 1.0690(2) 0.0161(7) Uani 1 1 d . . .
H8 H 0.7938 0.3790 1.1002 0.019 Uiso 1 1 calc R . .
C9 C 0.6911(3) 0.43903(12) 1.0710(2) 0.0129(6) Uani 1 1 d . . .
C10 C 0.7423(3) 0.47676(12) 1.1220(2) 0.0140(6) Uani 1 1 d . . .
C11 C 0.4749(2) 0.33313(12) 0.8947(2) 0.0128(6) Uani 1 1 d . . .
C12 C 0.4652(2) 0.29751(12) 0.9505(2) 0.0140(6) Uani 1 1 d . . .
H12 H 0.4608 0.3063 1.0041 0.017 Uiso 1 1 calc R . .
C13 C 0.4619(3) 0.24873(12) 0.9277(2) 0.0137(7) Uani 1 1 d . . .
C14 C 0.4709(3) 0.23626(12) 0.8487(2) 0.0153(7) Uani 1 1 d . . .
C15 C 0.4801(3) 0.27218(12) 0.7924(2) 0.0146(7) Uani 1 1 d . . .
C16 C 0.4811(3) 0.32061(12) 0.8161(2) 0.0152(7) Uani 1 1 d . . .
H16 H 0.4860 0.3452 0.7779 0.018 Uiso 1 1 calc R . .
C17 C 0.4492(4) 0.23207(15) 1.0886(3) 0.0294(9) Uani 1 1 d . . .
H17A H 0.5115 0.2509 1.1067 0.044 Uiso 1 1 calc R . .
H17B H 0.4481 0.2082 1.1315 0.044 Uiso 1 1 calc R . .
H17C H 0.3913 0.2537 1.0799 0.044 Uiso 1 1 calc R . .
C18 C 0.3405(3) 0.16459(14) 0.7738(3) 0.0313(10) Uani 1 1 d . . .
H18A H 0.3043 0.1698 0.8153 0.047 Uiso 1 1 calc R . .
H18B H 0.3296 0.1314 0.7529 0.047 Uiso 1 1 calc R . .
H18C H 0.3156 0.1872 0.7273 0.047 Uiso 1 1 calc R . .
C19 C 0.5098(4) 0.30787(15) 0.6455(3) 0.0344(10) Uani 1 1 d . . .
H19A H 0.4504 0.3284 0.6382 0.052 Uiso 1 1 calc R . .
H19B H 0.5187 0.3006 0.5908 0.052 Uiso 1 1 calc R . .
H19C H 0.5694 0.3248 0.6799 0.052 Uiso 1 1 calc R . .
C20 C 0.8457(3) 0.46587(11) 1.1758(2) 0.0131(6) Uani 1 1 d . . .
C21 C 0.8645(3) 0.46627(11) 1.2627(2) 0.0140(6) Uani 1 1 d . . .
H21 H 0.8131 0.4762 1.2862 0.017 Uiso 1 1 calc R . .
C22 C 0.9580(3) 0.45225(11) 1.3150(2) 0.0137(6) Uani 1 1 d . . .
C23 C 1.0339(2) 0.43826(11) 1.2798(2) 0.0132(6) Uani 1 1 d . . .
C24 C 1.0156(3) 0.43857(12) 1.1927(2) 0.0138(6) Uani 1 1 d . . .
C25 C 0.9217(3) 0.45247(12) 1.1416(2) 0.0162(7) Uani 1 1 d . . .
H25 H 0.9094 0.4528 1.0828 0.019 Uiso 1 1 calc R . .
C26 C 0.8639(3) 0.45676(16) 1.4404(3) 0.0265(9) Uani 1 1 d . . .
H26A H 0.8371 0.4891 1.4234 0.040 Uiso 1 1 calc R . .
H26B H 0.8695 0.4518 1.4995 0.040 Uiso 1 1 calc R . .
H26C H 0.8185 0.4325 1.4067 0.040 Uiso 1 1 calc R . .
C27 C 1.2313(3) 0.46797(14) 1.3552(3) 0.0272(9) Uani 1 1 d . . .
H27A H 1.2402 0.4759 1.3008 0.041 Uiso 1 1 calc R . .
H27B H 1.2968 0.4607 1.3949 0.041 Uiso 1 1 calc R . .
H27C H 1.2009 0.4955 1.3756 0.041 Uiso 1 1 calc R . .
C28 C 1.0653(3) 0.42529(15) 1.0435(2) 0.0250(8) Uani 1 1 d . . .
H28A H 1.0084 0.4031 1.0243 0.037 Uiso 1 1 calc R . .
H28B H 1.1174 0.4168 1.0170 0.037 Uiso 1 1 calc R . .
H28C H 1.0426 0.4585 1.0284 0.037 Uiso 1 1 calc R . .
C29 C 0.4907(3) 0.56818(15) 0.8096(3) 0.0306(10) Uani 1 1 d . . .
C30 C 0.5803(4) 0.55907(18) 0.8667(3) 0.0361(10) Uani 1 1 d . . .
H30 H 0.6123 0.5832 0.9057 0.043 Uiso 1 1 calc R . .
C31 C 0.6236(4) 0.51529(18) 0.8678(3) 0.0368(10) Uani 1 1 d . . .
H31 H 0.6866 0.5087 0.9074 0.044 Uiso 1 1 calc R . .
C32 C 0.5765(4) 0.48018(17) 0.8114(3) 0.0330(10) Uani 1 1 d . . .
H32 H 0.6079 0.4496 0.8132 0.040 Uiso 1 1 calc R . .
C33 C 0.4857(3) 0.48804(17) 0.7529(3) 0.0339(10) Uani 1 1 d . . .
H33 H 0.4547 0.4632 0.7149 0.041 Uiso 1 1 calc R . .
C34 C 0.4399(4) 0.5326(2) 0.7500(3) 0.0419(12) Uani 1 1 d . . .
H34 H 0.3772 0.5393 0.7101 0.050 Uiso 1 1 calc R . .
C35 C 0.6409(3) 0.21755(13) 0.4571(2) 0.0218(8) Uani 1 1 d . . .
C36 C 0.7120(3) 0.20347(14) 0.4187(2) 0.0224(8) Uani 1 1 d . . .
H36 H 0.7618 0.1802 0.4440 0.027 Uiso 1 1 calc R . .
C37 C 0.7090(3) 0.22390(15) 0.3429(3) 0.0259(8) Uani 1 1 d . . .
H37 H 0.7565 0.2144 0.3150 0.031 Uiso 1 1 calc R . .
C38 C 0.6369(3) 0.25826(14) 0.3073(3) 0.0269(9) Uani 1 1 d . . .
H38 H 0.6360 0.2726 0.2556 0.032 Uiso 1 1 calc R . .
C39 C 0.5669(4) 0.27164(15) 0.3463(3) 0.0346(10) Uani 1 1 d . . .
H39 H 0.5169 0.2948 0.3208 0.041 Uiso 1 1 calc R . .
C40 C 0.5682(3) 0.25178(16) 0.4227(3) 0.0325(10) Uani 1 1 d . . .
H40 H 0.5206 0.2614 0.4505 0.039 Uiso 1 1 calc R . .
N4 N 0.6431(3) 0.19529(13) 0.5364(2) 0.0284(8) Uani 1 1 d . . .
O3 O 0.5726(3) 0.20304(12) 0.5652(2) 0.0392(8) Uani 1 1 d . . .
O4 O 0.7154(3) 0.16965(12) 0.57229(19) 0.0371(8) Uani 1 1 d . . .
C41 C 0.6171(5) 0.3877(2) 0.4688(4) 0.0582(16) Uani 1 1 d . . .
H41 H 0.5957 0.3779 0.4120 0.070 Uiso 1 1 calc R . .
C42 C 0.5598(5) 0.4191(3) 0.4984(5) 0.072(2) Uani 1 1 d . . .
H42 H 0.4990 0.4316 0.4624 0.087 Uiso 1 1 calc R . .
C43 C 0.5909(7) 0.4319(3) 0.5799(6) 0.084(3) Uani 1 1 d . . .
H43 H 0.5507 0.4534 0.6007 0.101 Uiso 1 1 calc R . .
C44 C 0.6757(8) 0.4154(3) 0.6314(4) 0.085(3) Uani 1 1 d . . .
H44 H 0.6957 0.4249 0.6884 0.102 Uiso 1 1 calc R . .
C45 C 0.7347(6) 0.3844(3) 0.6018(6) 0.093(3) Uani 1 1 d . . .
H45 H 0.7963 0.3726 0.6378 0.112 Uiso 1 1 calc R . .
C46 C 0.7034(5) 0.3707(2) 0.5196(5) 0.0652(19) Uani 1 1 d . . .
H46 H 0.7432 0.3490 0.4986 0.078 Uiso 1 1 calc R . .
C47 C 0.5901(4) 0.84766(16) 0.6429(3) 0.0349(10) Uani 1 1 d . . .
H47 H 0.5758 0.8141 0.6430 0.042 Uiso 1 1 calc R . .
C48 C 0.6635(3) 0.86360(15) 0.6092(3) 0.0311(10) Uani 1 1 d . . .
H48 H 0.6990 0.8413 0.5851 0.037 Uiso 1 1 calc R . .
C49 C 0.6854(3) 0.91270(15) 0.6106(3) 0.0293(9) Uani 1 1 d . . .
H49 H 0.7361 0.9241 0.5875 0.035 Uiso 1 1 calc R . .
C50 C 0.6327(4) 0.94487(15) 0.6459(3) 0.0320(10) Uani 1 1 d . . .
H50 H 0.6475 0.9784 0.6472 0.038 Uiso 1 1 calc R . .
C51 C 0.5597(4) 0.92839(17) 0.6789(3) 0.0354(10) Uani 1 1 d . . .
H51 H 0.5243 0.9504 0.7036 0.043 Uiso 1 1 calc R . .
C52 C 0.5375(4) 0.87951(18) 0.6763(3) 0.0366(10) Uani 1 1 d . . .
H52 H 0.4855 0.8681 0.6979 0.044 Uiso 1 1 calc R . .
N1 N 0.3917(2) 0.46180(9) 0.91617(17) 0.0131(6) Uani 1 1 d . . .
N2 N 0.5946(2) 0.44187(10) 1.01836(17) 0.0127(5) Uani 1 1 d . . .
N3 N 0.4438(4) 0.61620(18) 0.8057(3) 0.0501(12) Uani 1 1 d . . .
O1 O 0.4845(4) 0.64616(13) 0.8566(3) 0.0582(11) Uani 1 1 d . . .
O2 O 0.3648(4) 0.62322(17) 0.7491(3) 0.0717(14) Uani 1 1 d . . .
S1 S 0.44349(7) 0.20143(3) 0.99211(6) 0.01828(18) Uani 1 1 d . . .
S2 S 0.47333(7) 0.17453(3) 0.82142(6) 0.01717(17) Uani 1 1 d . . .
S3 S 0.49284(8) 0.25244(3) 0.69613(6) 0.02019(19) Uani 1 1 d . . .
S4 S 0.98579(7) 0.45106(3) 1.42476(5) 0.01747(17) Uani 1 1 d . . .
S5 S 1.14961(6) 0.41577(3) 1.34484(5) 0.01457(16) Uani 1 1 d . . .
S6 S 1.11627(7) 0.42069(3) 1.15486(5) 0.01675(17) Uani 1 1 d . . .
Zn1 Zn 0.5000 0.5000 1.0000 0.01202(11) Uani 1 2 d S . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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
Br3 Bi1 Br2 94.291(17) . . ?
Br3 Bi1 Br1 92.748(17) . . ?
Br2 Bi1 Br1 93.577(17) . . ?
Br3 Bi1 S1 84.86(2) . . ?
Br2 Bi1 S1 78.43(2) . . ?
Br1 Bi1 S1 171.44(2) . . ?
Br3 Bi1 S2 116.605(19) . . ?
Br2 Bi1 S2 117.17(2) . . ?
Br1 Bi1 S2 133.664(18) . . ?
S1 Bi1 S2 54.18(2) . . ?
Br4 Bi2 Br6 94.525(19) . . ?
Br4 Bi2 Br5 91.822(15) . . ?
Br6 Bi2 Br5 92.007(14) . . ?
Br4 Bi2 O3 75.13(6) . . ?
Br6 Bi2 O3 119.90(6) . . ?
Br5 Bi2 O3 145.90(6) . . ?
Br4 Bi2 O4 71.91(6) . . ?
Br6 Bi2 O4 79.56(7) . . ?
Br5 Bi2 O4 160.80(6) . . ?
O3 Bi2 O4 40.61(9) . . ?
Br4 Bi2 S3 80.41(2) . . ?
Br6 Bi2 S3 174.61(2) . . ?
Br5 Bi2 S3 90.032(19) . . ?
O3 Bi2 S3 57.13(6) . . ?
O4 Bi2 S3 96.99(7) . . ?
Br4 Bi2 S2 127.600(18) . . ?
Br6 Bi2 S2 132.311(19) . . ?
Br5 Bi2 S2 68.343(18) . . ?
O3 Bi2 S2 94.60(6) . . ?
O4 Bi2 S2 129.67(7) . . ?
S3 Bi2 S2 53.06(2) . . ?
N1 C1 C10 125.3(3) . 3_667 ?
N1 C1 C2 110.3(3) . . ?
C10 C1 C2 124.4(3) 3_667 . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.1(3) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 125.2(3) . . ?
N1 C4 C3 109.6(3) . . ?
C5 C4 C3 125.2(3) . . ?
C6 C5 C4 126.4(3) . . ?
C6 C5 C11 115.8(3) . . ?
C4 C5 C11 117.8(3) . . ?
N2 C6 C5 125.3(3) . . ?
N2 C6 C7 109.7(3) . . ?
C5 C6 C7 125.0(3) . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 107.0(3) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C10 125.0(3) . . ?
N2 C9 C8 109.6(3) . . ?
C10 C9 C8 125.3(3) . . ?
C9 C10 C1 125.2(3) . 3_667 ?
C9 C10 C20 116.5(3) . . ?
C1 C10 C20 118.3(3) 3_667 . ?
C16 C11 C12 120.3(3) . . ?
C16 C11 C5 121.7(3) . . ?
C12 C11 C5 117.9(3) . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 S1 123.3(3) . . ?
C14 C13 S1 117.5(2) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 S2 119.9(3) . . ?
C13 C14 S2 119.5(3) . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 S3 124.3(3) . . ?
C14 C15 S3 116.7(3) . . ?
C11 C16 C15 120.7(3) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S2 C18 H18A 109.5 . . ?
S2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S3 C19 H19A 109.5 . . ?
S3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.6(3) . . ?
C25 C20 C10 121.4(3) . . ?
C21 C20 C10 118.9(3) . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 S4 122.7(3) . . ?
C23 C22 S4 117.9(3) . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 S5 119.8(3) . . ?
C24 C23 S5 119.9(3) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 S6 123.8(3) . . ?
C23 C24 S6 116.5(3) . . ?
C20 C25 C24 120.7(3) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
S4 C26 H26A 109.5 . . ?
S4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S5 C27 H27A 109.5 . . ?
S5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S6 C28 H28A 109.5 . . ?
S6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 122.0(4) . . ?
C30 C29 N3 120.2(5) . . ?
C34 C29 N3 117.8(4) . . ?
C31 C30 C29 119.4(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.1(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 122.2(4) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C29 117.4(4) . . ?
C33 C34 H34 121.3 . . ?
C29 C34 H34 121.3 . . ?
C36 C35 C40 122.3(4) . . ?
C36 C35 N4 118.5(4) . . ?
C40 C35 N4 119.2(4) . . ?
C37 C36 C35 118.5(4) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.7(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C39 117.9(4) . . ?
C35 C40 H40 121.1 . . ?
C39 C40 H40 121.1 . . ?
O3 N4 O4 122.5(4) . . ?
O3 N4 C35 118.4(4) . . ?
O4 N4 C35 119.0(3) . . ?
N4 O3 Bi2 95.9(3) . . ?
N4 O4 Bi2 95.6(2) . . ?
C46 C41 C42 120.1(6) . . ?
C46 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 119.0(7) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 122.0(7) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C45 119.4(7) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 119.1(7) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C41 C46 C45 120.4(7) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C52 C47 C48 120.7(4) . . ?
C52 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 119.4(4) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 119.6(4) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C51 C50 C49 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 119.9(4) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 120.2(5) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C1 N1 C4 106.0(3) . . ?
C1 N1 Zn1 127.8(2) . . ?
C4 N1 Zn1 126.2(2) . . ?
C9 N2 C6 106.4(3) . . ?
C9 N2 Zn1 127.3(2) . . ?
C6 N2 Zn1 126.3(2) . . ?
O1 N3 O2 124.2(5) . . ?
O1 N3 C29 118.6(5) . . ?
O2 N3 C29 117.2(5) . . ?
C13 S1 C17 102.83(18) . . ?
C13 S1 Bi1 105.12(12) . . ?
C17 S1 Bi1 107.13(15) . . ?
C14 S2 C18 99.63(17) . . ?
C14 S2 Bi2 95.47(12) . . ?
C18 S2 Bi2 136.27(17) . . ?
C14 S2 Bi1 94.43(12) . . ?
C18 S2 Bi1 130.01(16) . . ?
Bi2 S2 Bi1 88.92(2) . . ?
C15 S3 C19 103.21(18) . . ?
C15 S3 Bi2 103.17(12) . . ?
C19 S3 Bi2 114.06(17) . . ?
C22 S4 C26 102.71(18) . . ?
C23 S5 C27 102.09(17) . . ?
C24 S6 C28 103.77(17) . . ?
N1 Zn1 N1 180.00(13) . 3_667 ?
N1 Zn1 N2 90.52(11) . . ?
N1 Zn1 N2 89.48(11) 3_667 . ?
N1 Zn1 N2 89.48(11) . 3_667 ?
N1 Zn1 N2 90.52(11) 3_667 3_667 ?
N2 Zn1 N2 180.000(1) . 3_667 ?
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 Br3 2.6449(5) . ?
Bi1 Br2 2.6519(5) . ?
Bi1 Br1 2.6735(5) . ?
Bi1 S1 3.0851(10) . ?
Bi1 S2 3.6296(10) . ?
Bi2 Br4 2.6243(5) . ?
Bi2 Br6 2.6457(6) . ?
Bi2 Br5 2.6785(6) . ?
Bi2 O3 3.112(4) . ?
Bi2 O4 3.116(3) . ?
Bi2 S3 3.2643(10) . ?
Bi2 S2 3.5900(11) . ?
C1 N1 1.365(4) . ?
C1 C10 1.411(5) 3_667 ?
C1 C2 1.442(5) . ?
C2 C3 1.347(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.444(5) . ?
C3 H3 0.9500 . ?
C4 N1 1.381(4) . ?
C4 C5 1.404(5) . ?
C5 C6 1.382(5) . ?
C5 C11 1.496(4) . ?
C6 N2 1.378(4) . ?
C6 C7 1.441(5) . ?
C7 C8 1.356(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.447(4) . ?
C8 H8 0.9500 . ?
C9 N2 1.377(4) . ?
C9 C10 1.405(5) . ?
C10 C1 1.411(5) 3_667 ?
C10 C20 1.488(5) . ?
C11 C16 1.389(5) . ?
C11 C12 1.391(5) . ?
C12 C13 1.400(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(5) . ?
C13 S1 1.762(3) . ?
C14 C15 1.402(5) . ?
C14 S2 1.772(3) . ?
C15 C16 1.397(4) . ?
C15 S3 1.759(4) . ?
C16 H16 0.9500 . ?
C17 S1 1.805(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 S2 1.806(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 S3 1.801(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.389(5) . ?
C20 C21 1.403(5) . ?
C21 C22 1.395(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(5) . ?
C22 S4 1.765(4) . ?
C23 C24 1.407(5) . ?
C23 S5 1.772(3) . ?
C24 C25 1.390(5) . ?
C24 S6 1.766(4) . ?
C25 H25 0.9500 . ?
C26 S4 1.795(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 S5 1.814(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 S6 1.797(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.355(7) . ?
C29 C34 1.434(7) . ?
C29 N3 1.474(6) . ?
C30 C31 1.351(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.381(5) . ?
C35 C40 1.384(6) . ?
C35 N4 1.457(5) . ?
C36 C37 1.379(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.371(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
N4 O3 1.230(5) . ?
N4 O4 1.235(5) . ?
C41 C46 1.338(9) . ?
C41 C42 1.365(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.353(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.324(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.364(7) . ?
C47 C48 1.375(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.367(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
N1 Zn1 2.031(3) . ?
N2 Zn1 2.043(3) . ?
N3 O1 1.205(6) . ?
N3 O2 1.240(6) . ?
Zn1 N1 2.031(3) 3_667 ?
Zn1 N2 2.043(3) 3_667 ?
