#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:53:50 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/92/7059235.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_7059235
loop_
_publ_author_name
'Yadav, Reena'
'Singh, Suryabhan'
'Trivedi, Manoj'
'Kociok-Köhn, Gabriele'
'Rath, Nigam P.'
'Köhn, Randolf D.'
'Muddassir, Mohd.'
'Kumar, Abhinav'
_publ_section_title
;
 New main-group ferrocenyldithiocarbamates and conversion to ferrocene
 oxazolidine-2-thione and -2-one
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3268
_journal_page_last               3277
_journal_paper_doi               10.1039/C9NJ06139H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C84 H96 Bi2 Fe6 N6 O6 S12'
_chemical_formula_sum            'C84 H96 Bi2 Fe6 N6 O6 S12'
_chemical_formula_weight         2423.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-10 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.531(3)
_cell_angle_beta                 98.067(2)
_cell_angle_gamma                101.727(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4655(2)
_cell_length_b                   17.0134(7)
_cell_length_c                   19.1135(6)
_cell_measurement_reflns_used    8950
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7180
_cell_measurement_theta_min      3.8500
_cell_volume                     2253.60(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20201
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.254
_diffrn_reflns_theta_min         3.264
_exptl_absorpt_coefficient_mu    5.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.758
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10283
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+0.2359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9047
_reflns_number_total             10283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj06139h3.cif
_cod_data_source_block           e14gkk3
_cod_depositor_comments
;Adding full bibliography for 7059233--7059237.cif.

 Adding full bibliography for 7059233--7059237.cif.
;
_cod_database_code               7059235
_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.
;
_shelx_estimated_absorpt_t_min   0.307
_shelx_estimated_absorpt_t_max   0.425
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi 0.41375(2) 0.39787(2) 0.42539(2) 0.01396(4) Uani 1 1 d . . . . .
Fe1 Fe 0.11415(7) 0.17216(4) 0.01937(3) 0.01605(12) Uani 1 1 d . . . . .
Fe2 Fe 0.60052(7) 0.04378(4) 0.24941(3) 0.01637(12) Uani 1 1 d . . . . .
Fe3 Fe 0.36709(7) 0.63025(4) 0.14691(3) 0.02273(14) Uani 1 1 d . . . . .
S1 S 0.05113(12) 0.38539(7) 0.35744(5) 0.0198(2) Uani 1 1 d . . . . .
S2 S 0.35250(12) 0.35055(7) 0.27736(5) 0.0183(2) Uani 1 1 d . . . . .
S3 S 0.27797(12) 0.24118(6) 0.42810(5) 0.0187(2) Uani 1 1 d . . . . .
S4 S 0.66972(12) 0.29631(6) 0.41010(5) 0.0202(2) Uani 1 1 d . . . . .
S5 S 0.41120(12) 0.57507(6) 0.40664(5) 0.0175(2) Uani 1 1 d . . . . .
S6 S 0.78006(12) 0.54062(7) 0.44744(5) 0.0202(2) Uani 1 1 d . . . . .
N1 N 0.0085(4) 0.34589(19) 0.21196(16) 0.0141(6) Uani 1 1 d . . . . .
N2 N 0.5252(4) 0.1487(2) 0.42911(16) 0.0170(7) Uani 1 1 d . . . . .
N3 N 0.7142(4) 0.6292(2) 0.35464(16) 0.0168(7) Uani 1 1 d . . . . .
O1 O -0.2051(5) 0.4419(3) 0.1368(2) 0.0577(12) Uani 1 1 d D . . . .
H1B H -0.271(6) 0.475(3) 0.131(3) 0.069 Uiso 1 1 d D U . . .
O2 O 0.5334(4) 0.1090(2) 0.56970(17) 0.0340(8) Uani 1 1 d D . . . .
H2B H 0.613(6) 0.157(2) 0.579(3) 0.066(19) Uiso 1 1 d D . . . .
O3 O 1.2225(3) 0.7323(2) 0.39781(17) 0.0267(7) Uani 1 1 d D . . . .
H3B H 1.255(6) 0.6879(18) 0.399(3) 0.039(14) Uiso 1 1 d D . . . .
C1 C 0.174(3) 0.2274(15) -0.0588(12) 0.036(4) Uani 0.428(14) 1 d . U P A 1
H1 H 0.102637 0.259557 -0.079092 0.043 Uiso 0.428(14) 1 calc R U P A 1
C2 C 0.317(3) 0.2587(10) 0.0021(11) 0.033(4) Uani 0.428(14) 1 d . U P A 1
H2 H 0.360077 0.315687 0.030831 0.040 Uiso 0.428(14) 1 calc R U P A 1
C3 C 0.3879(18) 0.1917(13) 0.0148(8) 0.026(3) Uani 0.428(14) 1 d . U P A 1
H3 H 0.486093 0.194919 0.053685 0.031 Uiso 0.428(14) 1 calc R U P A 1
C4 C 0.285(2) 0.1191(10) -0.0413(11) 0.030(4) Uani 0.428(14) 1 d . U P A 1
H4 H 0.303870 0.064429 -0.047772 0.036 Uiso 0.428(14) 1 calc R U P A 1
C5 C 0.150(2) 0.1413(16) -0.0861(11) 0.039(5) Uani 0.428(14) 1 d . U P A 1
H5 H 0.059298 0.104442 -0.127335 0.047 Uiso 0.428(14) 1 calc R U P A 1
C1A C 0.2364(18) 0.2623(7) -0.0257(7) 0.023(2) Uani 0.572(14) 1 d . U P A 2
H1A H 0.218346 0.317312 -0.017815 0.028 Uiso 0.572(14) 1 calc R U P A 2
C2A C 0.3758(13) 0.2389(10) 0.0176(6) 0.029(3) Uani 0.572(14) 1 d . U P A 2
H2A H 0.466591 0.274861 0.059199 0.034 Uiso 0.572(14) 1 calc R U P A 2
C3A C 0.3536(19) 0.1511(10) -0.0135(8) 0.032(3) Uani 0.572(14) 1 d . U P A 2
H3A H 0.427043 0.117788 0.003976 0.038 Uiso 0.572(14) 1 calc R U P A 2
C4A C 0.203(2) 0.1225(7) -0.0748(8) 0.027(3) Uani 0.572(14) 1 d . U P A 2
H4A H 0.157944 0.066565 -0.105927 0.032 Uiso 0.572(14) 1 calc R U P A 2
C5A C 0.1293(14) 0.1911(9) -0.0820(6) 0.023(3) Uani 0.572(14) 1 d . U P A 2
H5A H 0.026428 0.189304 -0.118310 0.028 Uiso 0.572(14) 1 calc R U P A 2
C6 C 0.1006(5) 0.1724(3) 0.1255(2) 0.0200(8) Uani 1 1 d . . . . .
H6 H 0.202686 0.185206 0.165707 0.024 Uiso 1 1 calc R U . . .
C7 C 0.0133(5) 0.0920(3) 0.0770(2) 0.0224(9) Uani 1 1 d . . . . .
H7 H 0.047243 0.041517 0.078458 0.027 Uiso 1 1 calc R U . . .
C8 C -0.1338(5) 0.0996(3) 0.0257(2) 0.0227(9) Uani 1 1 d . . . . .
H8 H -0.215557 0.055164 -0.013300 0.027 Uiso 1 1 calc R U . . .
C9 C -0.1380(5) 0.1851(3) 0.0427(2) 0.0188(8) Uani 1 1 d . . . . .
H9 H -0.224189 0.207772 0.017510 0.023 Uiso 1 1 calc R U . . .
C10 C 0.0103(5) 0.2312(2) 0.10429(19) 0.0156(8) Uani 1 1 d . . . . .
C11 C 0.0656(5) 0.3240(2) 0.14021(19) 0.0168(8) Uani 1 1 d . . . . .
H11A H 0.202783 0.344529 0.147594 0.020 Uiso 1 1 calc R U . . .
H11B H 0.006783 0.352216 0.107250 0.020 Uiso 1 1 calc R U . . .
C12 C -0.1910(5) 0.3457(3) 0.2082(2) 0.0198(8) Uani 1 1 d . . . . .
H12A H -0.230632 0.331783 0.251877 0.024 Uiso 1 1 calc R U . . .
H12B H -0.266568 0.301463 0.163686 0.024 Uiso 1 1 calc R U . . .
C13 C -0.2287(6) 0.4280(3) 0.2056(2) 0.0314(10) Uani 1 1 d . . . . .
H13A H -0.357901 0.428142 0.212137 0.038 Uiso 1 1 calc R U . . .
H13B H -0.141825 0.473669 0.246372 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1234(5) 0.3599(2) 0.2759(2) 0.0165(8) Uani 1 1 d . . . . .
C15 C 0.3184(5) -0.0002(3) 0.2147(3) 0.0345(12) Uani 1 1 d . . . . .
H15 H 0.239214 -0.038766 0.232360 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3648(5) 0.0881(3) 0.2435(2) 0.0314(11) Uani 1 1 d . . . . .
H16 H 0.321715 0.119279 0.283401 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4855(6) 0.1213(3) 0.2026(3) 0.0355(12) Uani 1 1 d . . . . .
H17 H 0.540377 0.179073 0.210356 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5118(6) 0.0537(4) 0.1475(2) 0.0390(13) Uani 1 1 d . . . . .
H18 H 0.585593 0.058083 0.111398 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4085(6) -0.0212(3) 0.1562(2) 0.0379(12) Uani 1 1 d . . . . .
H19 H 0.401497 -0.076363 0.127190 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8558(5) 0.1128(3) 0.3117(2) 0.0271(10) Uani 1 1 d . . . . .
H20 H 0.909174 0.170521 0.318481 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8750(5) 0.0453(3) 0.2553(2) 0.0317(11) Uani 1 1 d . . . . .
H21 H 0.943178 0.049722 0.217434 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7749(5) -0.0305(3) 0.2647(2) 0.0282(10) Uani 1 1 d . . . . .
H22 H 0.764638 -0.085486 0.234532 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6927(5) -0.0094(3) 0.3275(2) 0.0225(9) Uani 1 1 d . . . . .
H23 H 0.617960 -0.047982 0.346573 0.027 Uiso 1 1 calc R U . . .
C24 C 0.7418(5) 0.0793(3) 0.3568(2) 0.0187(8) Uani 1 1 d . . . . .
C25 C 0.7093(5) 0.1295(3) 0.4283(2) 0.0210(8) Uani 1 1 d . . . . .
H25A H 0.730140 0.099006 0.465370 0.025 Uiso 1 1 calc R U . . .
H25B H 0.805798 0.183311 0.445064 0.025 Uiso 1 1 calc R U . . .
C26 C 0.3788(5) 0.0844(3) 0.4417(2) 0.0246(9) Uani 1 1 d . . . . .
H26A H 0.407659 0.029100 0.425896 0.030 Uiso 1 1 calc R U . . .
H26B H 0.257408 0.081198 0.411172 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3632(6) 0.1035(3) 0.5221(2) 0.0315(11) Uani 1 1 d . . . . .
H27A H 0.327160 0.157264 0.536953 0.038 Uiso 1 1 calc R U . . .
H27B H 0.263233 0.059019 0.528029 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4976(5) 0.2213(2) 0.42340(19) 0.0175(8) Uani 1 1 d . . . . .
C29 C 0.1583(18) 0.6841(10) 0.1828(8) 0.032(4) Uani 0.428(14) 1 d G U P A 1
H29 H 0.101235 0.676310 0.222779 0.039 Uiso 0.428(14) 1 calc R U P A 1
C30 C 0.3141(18) 0.7499(8) 0.1866(6) 0.034(4) Uani 0.428(14) 1 d G U P A 1
H30 H 0.379586 0.793778 0.229562 0.041 Uiso 0.428(14) 1 calc R U P A 1
C31 C 0.355(2) 0.7385(11) 0.1149(8) 0.024(3) Uani 0.428(14) 1 d G U P A 1
H31 H 0.452331 0.773448 0.101448 0.029 Uiso 0.428(14) 1 calc R U P A 1
C32 C 0.224(3) 0.6657(13) 0.0668(6) 0.041(7) Uani 0.428(14) 1 d G U P A 1
H32 H 0.218939 0.643415 0.015486 0.049 Uiso 0.428(14) 1 calc R U P A 1
C33 C 0.1027(19) 0.6321(9) 0.1087(9) 0.043(4) Uani 0.428(14) 1 d G U P A 1
H33 H 0.001950 0.583380 0.090472 0.051 Uiso 0.428(14) 1 calc R U P A 1
C29A C 0.2520(16) 0.7240(7) 0.1872(4) 0.038(3) Uani 0.572(14) 1 d G U P A 2
H29A H 0.286018 0.760167 0.236238 0.046 Uiso 0.572(14) 1 calc R U P A 2
C30A C 0.3319(19) 0.7372(8) 0.1266(7) 0.043(4) Uani 0.572(14) 1 d G U P A 2
H30A H 0.428798 0.783780 0.128047 0.051 Uiso 0.572(14) 1 calc R U P A 2
C31A C 0.242(2) 0.6686(10) 0.0636(5) 0.041(6) Uani 0.572(14) 1 d G U P A 2
H31A H 0.267403 0.661197 0.015380 0.049 Uiso 0.572(14) 1 calc R U P A 2
C32A C 0.1058(15) 0.6130(7) 0.0851(5) 0.036(3) Uani 0.572(14) 1 d G U P A 2
H32A H 0.024875 0.561822 0.053939 0.043 Uiso 0.572(14) 1 calc R U P A 2
C33A C 0.1122(12) 0.6472(7) 0.1615(5) 0.028(2) Uani 0.572(14) 1 d G U P A 2
H33A H 0.036380 0.622989 0.190437 0.034 Uiso 0.572(14) 1 calc R U P A 2
C34 C 0.6434(5) 0.6349(3) 0.1709(2) 0.0218(9) Uani 1 1 d . . . . .
H34 H 0.744437 0.681331 0.175772 0.026 Uiso 1 1 calc R U . . .
C35 C 0.5537(5) 0.5709(3) 0.1048(2) 0.0274(10) Uani 1 1 d . . . . .
H35 H 0.584085 0.567082 0.057679 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4098(6) 0.5129(3) 0.1211(2) 0.0299(10) Uani 1 1 d . . . . .
H36 H 0.328020 0.463943 0.086942 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4109(5) 0.5417(3) 0.1974(2) 0.0240(9) Uani 1 1 d . . . . .
H37 H 0.329273 0.515163 0.223110 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5546(5) 0.6172(3) 0.2293(2) 0.0187(8) Uani 1 1 d . . . . .
C39 C 0.6029(5) 0.6680(3) 0.3085(2) 0.0207(9) Uani 1 1 d . . . . .
H39A H 0.675438 0.725221 0.312905 0.025 Uiso 1 1 calc R U . . .
H39B H 0.486695 0.672644 0.326725 0.025 Uiso 1 1 calc R U . . .
C40 C 0.9118(5) 0.6406(3) 0.3482(2) 0.0209(9) Uani 1 1 d . . . . .
H40A H 0.925009 0.647814 0.299235 0.025 Uiso 1 1 calc R U . . .
H40B H 0.953744 0.590110 0.352438 0.025 Uiso 1 1 calc R U . . .
C41 C 1.0335(5) 0.7172(3) 0.4086(2) 0.0239(9) Uani 1 1 d . . . . .
H41A H 0.984574 0.766842 0.407337 0.029 Uiso 1 1 calc R U . . .
H41B H 1.029956 0.707810 0.457455 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6424(5) 0.5863(2) 0.39827(18) 0.0153(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
S3 Bi S2 91.85(3) . .
S3 Bi S1 84.57(3) . .
S2 Bi S1 65.84(3) . .
S3 Bi S4 65.66(3) . .
S2 Bi S4 82.79(3) . .
S1 Bi S4 136.01(3) . .
S3 Bi S6 88.58(3) . 2_666
S2 Bi S6 140.76(3) . 2_666
S1 Bi S6 75.16(3) . 2_666
S4 Bi S6 131.83(3) . 2_666
S3 Bi S5 158.30(3) . .
S2 Bi S5 83.78(3) . .
S1 Bi S5 74.23(3) . .
S4 Bi S5 134.22(2) . .
S6 Bi S5 81.67(3) 2_666 .
S3 Bi S6 145.39(3) . .
S2 Bi S6 95.42(3) . .
S1 Bi S6 129.10(3) . .
S4 Bi S6 81.74(3) . .
S6 Bi S6 106.12(2) 2_666 .
S5 Bi S6 56.31(2) . .
C1 Fe1 C2 39.9(6) . .
C1 Fe1 C3 68.1(6) . .
C2 Fe1 C3 40.9(5) . .
C1 Fe1 C5 40.4(7) . .
C2 Fe1 C5 68.1(7) . .
C3 Fe1 C5 68.7(6) . .
C1 Fe1 C10 120.1(6) . .
C2 Fe1 C10 107.2(4) . .
C3 Fe1 C10 125.0(5) . .
C5 Fe1 C10 154.8(7) . .
C1 Fe1 C9 110.1(4) . .
C2 Fe1 C9 127.7(6) . .
C3 Fe1 C9 164.3(6) . .
C5 Fe1 C9 120.8(5) . .
C10 Fe1 C9 41.26(14) . .
C1 Fe1 C4 67.4(7) . .
C2 Fe1 C4 67.9(6) . .
C3 Fe1 C4 40.7(5) . .
C5 Fe1 C4 40.4(6) . .
C10 Fe1 C4 162.9(6) . .
C9 Fe1 C4 154.4(6) . .
C1 Fe1 C8 129.1(6) . .
C2 Fe1 C8 165.8(7) . .
C3 Fe1 C8 152.5(6) . .
C5 Fe1 C8 109.2(6) . .
C10 Fe1 C8 68.99(16) . .
C9 Fe1 C8 40.60(15) . .
C4 Fe1 C8 119.7(5) . .
C10 Fe1 C3A 144.2(5) . .
C9 Fe1 C3A 174.5(5) . .
C8 Fe1 C3A 136.0(5) . .
C1 Fe1 C6 153.6(8) . .
C2 Fe1 C6 118.6(6) . .
C3 Fe1 C6 105.9(4) . .
C5 Fe1 C6 163.6(8) . .
C10 Fe1 C6 40.89(14) . .
C9 Fe1 C6 68.41(14) . .
C4 Fe1 C6 125.7(6) . .
C8 Fe1 C6 68.06(15) . .
C3A Fe1 C6 115.5(4) . .
C10 Fe1 C4A 171.8(4) . .
C9 Fe1 C4A 134.2(5) . .
C8 Fe1 C4A 111.9(4) . .
C3A Fe1 C4A 40.5(4) . .
C6 Fe1 C4A 147.3(4) . .
C1 Fe1 C7 165.7(8) . .
C2 Fe1 C7 152.3(7) . .
C3 Fe1 C7 117.6(5) . .
C5 Fe1 C7 127.2(7) . .
C10 Fe1 C7 68.68(16) . .
C9 Fe1 C7 68.19(15) . .
C4 Fe1 C7 107.6(5) . .
C8 Fe1 C7 40.44(14) . .
C3A Fe1 C7 111.9(3) . .
C6 Fe1 C7 40.28(15) . .
C4A Fe1 C7 117.7(3) . .
C19 Fe2 C18 40.74(19) . .
C19 Fe2 C17 68.51(19) . .
C18 Fe2 C17 40.94(19) . .
C19 Fe2 C22 106.48(19) . .
C18 Fe2 C22 120.81(19) . .
C17 Fe2 C22 157.21(18) . .
C19 Fe2 C21 121.03(19) . .
C18 Fe2 C21 104.92(17) . .
C17 Fe2 C21 121.16(18) . .
C22 Fe2 C21 40.91(17) . .
C19 Fe2 C15 40.06(18) . .
C18 Fe2 C15 67.86(17) . .
C17 Fe2 C15 67.91(17) . .
C22 Fe2 C15 123.43(19) . .
C21 Fe2 C15 158.0(2) . .
C19 Fe2 C23 123.37(19) . .
C18 Fe2 C23 158.2(2) . .
C17 Fe2 C23 160.2(2) . .
C22 Fe2 C23 40.92(15) . .
C21 Fe2 C23 68.73(16) . .
C15 Fe2 C23 109.81(16) . .
C19 Fe2 C20 156.93(18) . .
C18 Fe2 C20 121.00(18) . .
C17 Fe2 C20 106.90(18) . .
C22 Fe2 C20 68.52(18) . .
C21 Fe2 C20 40.53(17) . .
C15 Fe2 C20 161.1(2) . .
C23 Fe2 C20 68.51(16) . .
C19 Fe2 C16 67.95(18) . .
C18 Fe2 C16 67.98(18) . .
C17 Fe2 C16 40.07(17) . .
C22 Fe2 C16 160.57(18) . .
C21 Fe2 C16 158.1(2) . .
C15 Fe2 C16 40.50(18) . .
C23 Fe2 C16 125.35(17) . .
C20 Fe2 C16 123.97(19) . .
C19 Fe2 C24 160.25(18) . .
C18 Fe2 C24 158.4(2) . .
C17 Fe2 C24 123.38(19) . .
C22 Fe2 C24 68.72(16) . .
C21 Fe2 C24 68.70(16) . .
C15 Fe2 C24 125.48(17) . .
C23 Fe2 C24 40.63(15) . .
C20 Fe2 C24 40.93(14) . .
C16 Fe2 C24 109.85(16) . .
C29A Fe3 C30A 41.4(2) . .
C29A Fe3 C35 159.4(4) . .
C30A Fe3 C35 121.8(4) . .
C33 Fe3 C35 134.7(5) . .
C29A Fe3 C33A 41.27(15) . .
C30A Fe3 C33A 69.3(3) . .
C35 Fe3 C33A 157.2(4) . .
C33 Fe3 C32 41.1(4) . .
C35 Fe3 C32 109.1(5) . .
C29A Fe3 C34 124.8(3) . .
C30A Fe3 C34 110.1(4) . .
C33 Fe3 C34 170.5(5) . .
C35 Fe3 C34 40.90(16) . .
C33A Fe3 C34 159.7(3) . .
C32 Fe3 C34 129.5(5) . .
C29A Fe3 C36 159.0(4) . .
C30A Fe3 C36 155.3(4) . .
C33 Fe3 C36 113.0(4) . .
C35 Fe3 C36 41.25(16) . .
C33A Fe3 C36 120.3(3) . .
C32 Fe3 C36 118.3(5) . .
C34 Fe3 C36 69.19(17) . .
C29A Fe3 C37 124.8(3) . .
C30A Fe3 C37 163.8(4) . .
C33 Fe3 C37 119.0(4) . .
C35 Fe3 C37 68.85(16) . .
C33A Fe3 C37 105.6(3) . .
C32 Fe3 C37 151.0(5) . .
C34 Fe3 C37 69.05(15) . .
C36 Fe3 C37 40.66(16) . .
C29A Fe3 C38 109.8(3) . .
C30A Fe3 C38 127.8(4) . .
C33 Fe3 C38 148.0(5) . .
C35 Fe3 C38 69.24(16) . .
C33A Fe3 C38 121.9(2) . .
C32 Fe3 C38 167.6(5) . .
C34 Fe3 C38 41.39(14) . .
C36 Fe3 C38 69.08(16) . .
C37 Fe3 C38 40.94(15) . .
C29A Fe3 C31A 69.2(4) . .
C30A Fe3 C31A 40.9(3) . .
C35 Fe3 C31A 105.8(4) . .
C33A Fe3 C31A 68.6(3) . .
C34 Fe3 C31A 125.1(3) . .
C36 Fe3 C31A 117.9(4) . .
C37 Fe3 C31A 153.0(4) . .
C38 Fe3 C31A 164.0(3) . .
C29A Fe3 C32A 69.0(2) . .
C30A Fe3 C32A 68.7(4) . .
C35 Fe3 C32A 120.9(3) . .
C33A Fe3 C32A 40.67(15) . .
C34 Fe3 C32A 159.4(3) . .
C36 Fe3 C32A 102.9(3) . .
C37 Fe3 C32A 118.0(3) . .
C38 Fe3 C32A 155.2(3) . .
C31A Fe3 C32A 40.5(3) . .
C14 S1 Bi 86.62(12) . .
C14 S2 Bi 88.69(12) . .
C28 S3 Bi 89.65(13) . .
C28 S4 Bi 85.41(13) . .
C42 S5 Bi 87.54(12) . .
C42 S6 Bi 85.71(12) . 2_666
C42 S6 Bi 86.51(12) . .
Bi S6 Bi 73.88(2) 2_666 .
C14 N1 C11 123.0(3) . .
C14 N1 C12 121.4(3) . .
C11 N1 C12 115.5(3) . .
C28 N2 C26 122.3(3) . .
C28 N2 C25 121.8(3) . .
C26 N2 C25 115.8(3) . .
C42 N3 C40 121.8(3) . .
C42 N3 C39 123.3(3) . .
C40 N3 C39 114.9(3) . .
C13 O1 H1B 105(4) . .
C27 O2 H2B 112(3) . .
C41 O3 H3B 105(3) . .
C2 C1 C5 109.5(14) . .
C2 C1 Fe1 70.1(9) . .
C5 C1 Fe1 70.4(10) . .
C2 C1 H1 125.2 . .
C5 C1 H1 125.2 . .
Fe1 C1 H1 125.9 . .
C1 C2 C3 108.3(13) . .
C1 C2 Fe1 70.0(9) . .
C3 C2 Fe1 69.9(8) . .
C1 C2 H2 125.8 . .
C3 C2 H2 125.8 . .
Fe1 C2 H2 125.8 . .
C4 C3 C2 106.6(14) . .
C4 C3 Fe1 70.2(8) . .
C2 C3 Fe1 69.1(8) . .
C4 C3 H3 126.7 . .
C2 C3 H3 126.7 . .
Fe1 C3 H3 125.5 . .
C5 C4 C3 108.5(15) . .
C5 C4 Fe1 69.3(10) . .
C3 C4 Fe1 69.1(8) . .
C5 C4 H4 125.8 . .
C3 C4 H4 125.8 . .
Fe1 C4 H4 127.4 . .
C1 C5 C4 107.0(15) . .
C1 C5 Fe1 69.3(10) . .
C4 C5 Fe1 70.3(9) . .
C1 C5 H5 126.5 . .
C4 C5 H5 126.5 . .
Fe1 C5 H5 125.5 . .
C5A C1A C2A 109.1(10) . .
C5A C1A Fe1 69.9(5) . .
C2A C1A Fe1 69.9(6) . .
C5A C1A H1A 125.4 . .
C2A C1A H1A 125.4 . .
Fe1 C1A H1A 126.4 . .
C1A C2A C3A 106.9(9) . .
C1A C2A Fe1 69.8(5) . .
C3A C2A Fe1 69.1(6) . .
C1A C2A H2A 126.5 . .
C3A C2A H2A 126.5 . .
Fe1 C2A H2A 126.2 . .
C4A C3A C2A 107.8(9) . .
C4A C3A Fe1 69.8(6) . .
C2A C3A Fe1 70.2(6) . .
C4A C3A H3A 126.1 . .
C2A C3A H3A 126.1 . .
Fe1 C3A H3A 125.4 . .
C5A C4A C3A 108.6(9) . .
C5A C4A Fe1 70.3(6) . .
C3A C4A Fe1 69.7(6) . .
C5A C4A H4A 125.7 . .
C3A C4A H4A 125.7 . .
Fe1 C4A H4A 125.9 . .
C1A C5A C4A 107.5(9) . .
C1A C5A Fe1 70.1(5) . .
C4A C5A Fe1 69.4(6) . .
C1A C5A H5A 126.2 . .
C4A C5A H5A 126.2 . .
Fe1 C5A H5A 125.8 . .
C7 C6 C10 108.6(3) . .
C7 C6 Fe1 70.1(2) . .
C10 C6 Fe1 68.77(19) . .
C7 C6 H6 125.7 . .
C10 C6 H6 125.7 . .
Fe1 C6 H6 127.0 . .
C6 C7 C8 108.1(4) . .
C6 C7 Fe1 69.6(2) . .
C8 C7 Fe1 69.5(2) . .
C6 C7 H7 125.9 . .
C8 C7 H7 125.9 . .
Fe1 C7 H7 126.6 . .
C9 C8 C7 108.1(4) . .
C9 C8 Fe1 69.4(2) . .
C7 C8 Fe1 70.1(2) . .
C9 C8 H8 125.9 . .
C7 C8 H8 125.9 . .
Fe1 C8 H8 126.1 . .
C8 C9 C10 108.1(3) . .
C8 C9 Fe1 70.0(2) . .
C10 C9 Fe1 68.9(2) . .
C8 C9 H9 126.0 . .
C10 C9 H9 126.0 . .
Fe1 C9 H9 126.7 . .
C6 C10 C9 107.1(3) . .
C6 C10 C11 125.3(3) . .
C9 C10 C11 127.6(3) . .
C6 C10 Fe1 70.3(2) . .
C9 C10 Fe1 69.8(2) . .
C11 C10 Fe1 124.3(2) . .
N1 C11 C10 111.6(3) . .
N1 C11 H11A 109.3 . .
C10 C11 H11A 109.3 . .
N1 C11 H11B 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
N1 C12 C13 112.7(3) . .
N1 C12 H12A 109.1 . .
C13 C12 H12A 109.1 . .
N1 C12 H12B 109.1 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
O1 C13 C12 109.9(4) . .
O1 C13 H13A 109.7 . .
C12 C13 H13A 109.7 . .
O1 C13 H13B 109.7 . .
C12 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
N1 C14 S1 121.3(3) . .
N1 C14 S2 120.0(3) . .
S1 C14 S2 118.8(2) . .
C19 C15 C16 108.5(4) . .
C19 C15 Fe2 69.5(2) . .
C16 C15 Fe2 70.2(2) . .
C19 C15 H15 125.8 . .
C16 C15 H15 125.8 . .
Fe2 C15 H15 126.1 . .
C17 C16 C15 107.7(4) . .
C17 C16 Fe2 69.1(2) . .
C15 C16 Fe2 69.3(2) . .
C17 C16 H16 126.1 . .
C15 C16 H16 126.1 . .
Fe2 C16 H16 127.0 . .
C16 C17 C18 108.1(4) . .
C16 C17 Fe2 70.8(2) . .
C18 C17 Fe2 69.5(2) . .
C16 C17 H17 125.9 . .
C18 C17 H17 125.9 . .
Fe2 C17 H17 125.4 . .
C19 C18 C17 107.5(4) . .
C19 C18 Fe2 69.6(2) . .
C17 C18 Fe2 69.6(2) . .
C19 C18 H18 126.2 . .
C17 C18 H18 126.2 . .
Fe2 C18 H18 126.2 . .
C15 C19 C18 108.1(5) . .
C15 C19 Fe2 70.5(2) . .
C18 C19 Fe2 69.7(2) . .
C15 C19 H19 125.9 . .
C18 C19 H19 125.9 . .
Fe2 C19 H19 125.5 . .
C21 C20 C24 108.2(4) . .
C21 C20 Fe2 69.2(2) . .
C24 C20 Fe2 69.8(2) . .
C21 C20 H20 125.9 . .
C24 C20 H20 125.9 . .
Fe2 C20 H20 126.7 . .
C20 C21 C22 108.3(4) . .
C20 C21 Fe2 70.2(2) . .
C22 C21 Fe2 69.5(2) . .
C20 C21 H21 125.9 . .
C22 C21 H21 125.9 . .
Fe2 C21 H21 125.9 . .
C21 C22 C23 107.9(4) . .
C21 C22 Fe2 69.6(2) . .
C23 C22 Fe2 69.9(2) . .
C21 C22 H22 126.0 . .
C23 C22 H22 126.0 . .
Fe2 C22 H22 126.1 . .
C24 C23 C22 108.2(4) . .
C24 C23 Fe2 70.0(2) . .
C22 C23 Fe2 69.2(2) . .
C24 C23 H23 125.9 . .
C22 C23 H23 125.9 . .
Fe2 C23 H23 126.5 . .
C23 C24 C20 107.5(4) . .
C23 C24 C25 127.2(3) . .
C20 C24 C25 124.7(4) . .
C23 C24 Fe2 69.3(2) . .
C20 C24 Fe2 69.3(2) . .
C25 C24 Fe2 133.9(2) . .
N2 C25 C24 117.9(3) . .
N2 C25 H25A 107.8 . .
C24 C25 H25A 107.8 . .
N2 C25 H25B 107.8 . .
C24 C25 H25B 107.8 . .
H25A C25 H25B 107.2 . .
N2 C26 C27 111.8(3) . .
N2 C26 H26A 109.3 . .
C27 C26 H26A 109.3 . .
N2 C26 H26B 109.3 . .
C27 C26 H26B 109.3 . .
H26A C26 H26B 107.9 . .
O2 C27 C26 112.6(3) . .
O2 C27 H27A 109.1 . .
C26 C27 H27A 109.1 . .
O2 C27 H27B 109.1 . .
C26 C27 H27B 109.1 . .
H27A C27 H27B 107.8 . .
N2 C28 S4 121.9(3) . .
N2 C28 S3 119.3(3) . .
S4 C28 S3 118.8(2) . .
C30 C29 C33 108.0 . .
C30 C29 Fe3 72.1(6) . .
C33 C29 Fe3 67.4(7) . .
C30 C29 H29 126.0 . .
C33 C29 H29 126.0 . .
Fe3 C29 H29 126.0 . .
C29 C30 C31 108.0 . .
C29 C30 Fe3 68.4(5) . .
C31 C30 Fe3 69.3(7) . .
C29 C30 H30 126.0 . .
C31 C30 H30 126.0 . .
Fe3 C30 H30 127.9 . .
C32 C31 C30 108.0 . .
C32 C31 Fe3 67.3(6) . .
C30 C31 Fe3 71.4(6) . .
C32 C31 H31 126.0 . .
C30 C31 H31 126.0 . .
Fe3 C31 H31 126.8 . .
C33 C32 C31 108.0 . .
C33 C32 Fe3 68.9(6) . .
C31 C32 Fe3 72.4(6) . .
C33 C32 H32 126.0 . .
C31 C32 H32 126.0 . .
Fe3 C32 H32 124.2 . .
C32 C33 C29 108.0 . .
C32 C33 Fe3 70.0(8) . .
C29 C33 Fe3 72.0(6) . .
C32 C33 H33 126.0 . .
C29 C33 H33 126.0 . .
Fe3 C33 H33 123.7 . .
C30A C29A C33A 108.0 . .
C30A C29A Fe3 69.7(6) . .
C33A C29A Fe3 70.4(4) . .
C30A C29A H29A 126.0 . .
C33A C29A H29A 126.0 . .
Fe3 C29A H29A 125.4 . .
C29A C30A C31A 108.0 . .
C29A C30A Fe3 68.8(4) . .
C31A C30A Fe3 70.9(4) . .
C29A C30A H30A 126.0 . .
C31A C30A H30A 126.0 . .
Fe3 C30A H30A 125.9 . .
C32A C31A C30A 108.0 . .
C32A C31A Fe3 70.1(4) . .
C30A C31A Fe3 68.2(4) . .
C32A C31A H31A 126.0 . .
C30A C31A H31A 126.0 . .
Fe3 C31A H31A 127.2 . .
C31A C32A C33A 108.0 . .
C31A C32A Fe3 69.4(5) . .
C33A C32A Fe3 68.6(4) . .
C31A C32A H32A 126.0 . .
C33A C32A H32A 126.0 . .
Fe3 C32A H32A 127.6 . .
C29A C33A C32A 108.0 . .
C29A C33A Fe3 68.3(4) . .
C32A C33A Fe3 70.8(5) . .
C29A C33A H33A 126.0 . .
C32A C33A H33A 126.0 . .
Fe3 C33A H33A 126.5 . .
C35 C34 C38 107.9(3) . .
C35 C34 Fe3 69.2(2) . .
C38 C34 Fe3 69.76(19) . .
C35 C34 H34 126.0 . .
C38 C34 H34 126.0 . .
Fe3 C34 H34 126.6 . .
C34 C35 C36 108.5(4) . .
C34 C35 Fe3 69.9(2) . .
C36 C35 Fe3 69.8(2) . .
C34 C35 H35 125.8 . .
C36 C35 H35 125.8 . .
Fe3 C35 H35 126.1 . .
C37 C36 C35 107.6(4) . .
C37 C36 Fe3 69.7(3) . .
C35 C36 Fe3 68.9(3) . .
C37 C36 H36 126.2 . .
C35 C36 H36 126.2 . .
Fe3 C36 H36 126.7 . .
C36 C37 C38 108.9(3) . .
C36 C37 Fe3 69.6(2) . .
C38 C37 Fe3 69.8(2) . .
C36 C37 H37 125.5 . .
C38 C37 H37 125.5 . .
Fe3 C37 H37 126.7 . .
C37 C38 C34 107.1(4) . .
C37 C38 C39 126.2(3) . .
C34 C38 C39 126.7(4) . .
C37 C38 Fe3 69.3(2) . .
C34 C38 Fe3 68.85(19) . .
C39 C38 Fe3 126.9(3) . .
N3 C39 C38 111.2(3) . .
N3 C39 H39A 109.4 . .
C38 C39 H39A 109.4 . .
N3 C39 H39B 109.4 . .
C38 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
N3 C40 C41 110.5(3) . .
N3 C40 H40A 109.6 . .
C41 C40 H40A 109.6 . .
N3 C40 H40B 109.6 . .
C41 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
O3 C41 C40 110.0(3) . .
O3 C41 H41A 109.7 . .
C40 C41 H41A 109.7 . .
O3 C41 H41B 109.7 . .
C40 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
N3 C42 S6 120.1(3) . .
N3 C42 S5 121.3(3) . .
S6 C42 S5 118.60(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi S3 2.6688(10) .
Bi S2 2.6846(9) .
Bi S1 2.7752(9) .
Bi S4 2.8228(10) .
Bi S6 3.0697(10) 2_666
Bi S5 3.1275(10) .
Bi S6 3.1651(10) .
Fe1 C1 2.008(15) .
Fe1 C2 2.010(14) .
Fe1 C3 2.020(13) .
Fe1 C5 2.022(19) .
Fe1 C10 2.024(4) .
Fe1 C9 2.035(4) .
Fe1 C4 2.036(13) .
Fe1 C8 2.043(4) .
Fe1 C3A 2.044(10) .
Fe1 C6 2.045(4) .
Fe1 C4A 2.046(12) .
Fe1 C7 2.051(4) .
Fe2 C19 2.025(4) .
Fe2 C18 2.026(4) .
Fe2 C17 2.028(4) .
Fe2 C22 2.031(4) .
Fe2 C21 2.031(4) .
Fe2 C15 2.038(4) .
Fe2 C23 2.041(3) .
Fe2 C20 2.044(4) .
Fe2 C16 2.050(4) .
Fe2 C24 2.050(4) .
Fe3 C29A 2.000(10) .
Fe3 C30A 2.013(16) .
Fe3 C33 2.015(16) .
Fe3 C35 2.022(4) .
Fe3 C33A 2.028(8) .
Fe3 C32 2.03(2) .
Fe3 C34 2.031(3) .
Fe3 C36 2.034(5) .
Fe3 C37 2.036(4) .
Fe3 C38 2.043(3) .
Fe3 C31A 2.048(17) .
Fe3 C32A 2.057(11) .
S1 C14 1.703(4) .
S2 C14 1.746(4) .
S3 C28 1.749(4) .
S4 C28 1.712(4) .
S5 C42 1.732(4) .
S6 C42 1.721(3) .
N1 C14 1.328(4) .
N1 C11 1.474(4) .
N1 C12 1.480(4) .
N2 C28 1.322(5) .
N2 C26 1.472(4) .
N2 C25 1.477(5) .
N3 C42 1.337(4) .
N3 C40 1.474(4) .
N3 C39 1.488(4) .
O1 C13 1.422(5) .
O1 H1B 0.839(19) .
O2 C27 1.426(5) .
O2 H2B 0.869(19) .
O3 C41 1.435(4) .
O3 H3B 0.845(19) .
C1 C2 1.37(2) .
C1 C5 1.39(2) .
C1 H1 0.9500 .
C2 C3 1.41(2) .
C2 H2 0.9500 .
C3 C4 1.409(18) .
C3 H3 0.9500 .
C4 C5 1.40(2) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C1A C5A 1.406(12) .
C1A C2A 1.420(13) .
C1A H1A 0.9500 .
C2A C3A 1.428(15) .
C2A H2A 0.9500 .
C3A C4A 1.415(16) .
C3A H3A 0.9500 .
C4A C5A 1.413(15) .
C4A H4A 0.9500 .
C5A H5A 0.9500 .
C6 C7 1.410(5) .
C6 C10 1.421(5) .
C6 H6 0.9500 .
C7 C8 1.415(5) .
C7 H7 0.9500 .
C8 C9 1.415(5) .
C8 H8 0.9500 .
C9 C10 1.430(5) .
C9 H9 0.9500 .
C10 C11 1.498(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.495(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C15 C19 1.392(6) .
C15 C16 1.415(6) .
C15 H15 0.9500 .
C16 C17 1.397(6) .
C16 H16 0.9500 .
C17 C18 1.418(7) .
C17 H17 0.9500 .
C18 C19 1.410(7) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.411(6) .
C20 C24 1.432(5) .
C20 H20 0.9500 .
C21 C22 1.420(6) .
C21 H21 0.9500 .
C22 C23 1.423(5) .
C22 H22 0.9500 .
C23 C24 1.421(5) .
C23 H23 0.9500 .
C24 C25 1.499(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.517(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C29 C30 1.4200 .
C29 C33 1.4200 .
C29 H29 0.9500 .
C30 C31 1.4200 .
C30 H30 0.9500 .
C31 C32 1.4200 .
C31 H31 0.9500 .
C32 C33 1.4200 .
C32 H32 0.9500 .
C33 H33 0.9500 .
C29A C30A 1.4200 .
C29A C33A 1.4200 .
C29A H29A 0.9500 .
C30A C31A 1.4200 .
C30A H30A 0.9500 .
C31A C32A 1.4200 .
C31A H31A 0.9500 .
C32A C33A 1.4200 .
C32A H32A 0.9500 .
C33A H33A 0.9500 .
C34 C35 1.416(6) .
C34 C38 1.440(5) .
C34 H34 0.9500 .
C35 C36 1.428(6) .
C35 H35 0.9500 .
C36 C37 1.414(6) .
C36 H36 0.9500 .
C37 C38 1.426(5) .
C37 H37 0.9500 .
C38 C39 1.494(5) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.524(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
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
_geom_hbond_publ_flag
O2 H2B O3 0.869(19) 1.93(2) 2.799(4) 176(6) 2_766 yes
O3 H3B S5 0.845(19) 2.46(2) 3.296(3) 169(4) 1_655 yes
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
C5 C1 C2 C3 0.1(18) .
Fe1 C1 C2 C3 59.6(10) .
C5 C1 C2 Fe1 -59.5(12) .
C1 C2 C3 C4 0.9(16) .
Fe1 C2 C3 C4 60.6(9) .
C1 C2 C3 Fe1 -59.6(10) .
C2 C3 C4 C5 -1.7(17) .
Fe1 C3 C4 C5 58.2(11) .
C2 C3 C4 Fe1 -59.9(10) .
C2 C1 C5 C4 -1.2(19) .
Fe1 C1 C5 C4 -60.5(11) .
C2 C1 C5 Fe1 59.3(11) .
C3 C4 C5 C1 1.7(18) .
Fe1 C4 C5 C1 59.8(12) .
C3 C4 C5 Fe1 -58.1(10) .
C5A C1A C2A C3A 0.3(11) .
Fe1 C1A C2A C3A 59.3(7) .
C5A C1A C2A Fe1 -59.1(7) .
C1A C2A C3A C4A 0.2(12) .
Fe1 C2A C3A C4A 60.0(7) .
C1A C2A C3A Fe1 -59.8(7) .
C2A C3A C4A C5A -0.6(12) .
Fe1 C3A C4A C5A 59.7(8) .
C2A C3A C4A Fe1 -60.2(7) .
C2A C1A C5A C4A -0.6(12) .
Fe1 C1A C5A C4A -59.6(7) .
C2A C1A C5A Fe1 59.0(7) .
C3A C4A C5A C1A 0.7(12) .
Fe1 C4A C5A C1A 60.1(7) .
C3A C4A C5A Fe1 -59.3(8) .
C10 C6 C7 C8 -0.8(4) .
Fe1 C6 C7 C8 -59.0(3) .
C10 C6 C7 Fe1 58.2(2) .
C6 C7 C8 C9 -0.2(4) .
Fe1 C7 C8 C9 -59.2(3) .
C6 C7 C8 Fe1 59.1(3) .
C7 C8 C9 C10 1.1(4) .
Fe1 C8 C9 C10 -58.6(2) .
C7 C8 C9 Fe1 59.6(3) .
C7 C6 C10 C9 1.5(4) .
Fe1 C6 C10 C9 60.4(2) .
C7 C6 C10 C11 -177.7(3) .
Fe1 C6 C10 C11 -118.7(3) .
C7 C6 C10 Fe1 -59.0(3) .
C8 C9 C10 C6 -1.5(4) .
Fe1 C9 C10 C6 -60.8(2) .
C8 C9 C10 C11 177.6(3) .
Fe1 C9 C10 C11 118.3(4) .
C8 C9 C10 Fe1 59.2(3) .
C14 N1 C11 C10 97.3(4) .
C12 N1 C11 C10 -78.7(4) .
C6 C10 C11 N1 -75.2(4) .
C9 C10 C11 N1 105.8(4) .
Fe1 C10 C11 N1 -164.3(2) .
C14 N1 C12 C13 96.3(4) .
C11 N1 C12 C13 -87.7(4) .
N1 C12 C13 O1 69.3(4) .
C11 N1 C14 S1 179.8(3) .
C12 N1 C14 S1 -4.6(5) .
C11 N1 C14 S2 -1.3(5) .
C12 N1 C14 S2 174.4(3) .
Bi S1 C14 N1 -178.0(3) .
Bi S1 C14 S2 3.1(2) .
Bi S2 C14 N1 177.8(3) .
Bi S2 C14 S1 -3.2(2) .
C19 C15 C16 C17 -0.5(4) .
Fe2 C15 C16 C17 58.6(3) .
C19 C15 C16 Fe2 -59.1(3) .
C15 C16 C17 C18 1.0(4) .
Fe2 C16 C17 C18 59.7(3) .
C15 C16 C17 Fe2 -58.7(3) .
C16 C17 C18 C19 -1.1(4) .
Fe2 C17 C18 C19 59.5(3) .
C16 C17 C18 Fe2 -60.5(3) .
C16 C15 C19 C18 -0.1(4) .
Fe2 C15 C19 C18 -59.7(3) .
C16 C15 C19 Fe2 59.6(3) .
C17 C18 C19 C15 0.8(4) .
Fe2 C18 C19 C15 60.2(3) .
C17 C18 C19 Fe2 -59.5(3) .
C24 C20 C21 C22 -0.3(4) .
Fe2 C20 C21 C22 -59.4(2) .
C24 C20 C21 Fe2 59.1(2) .
C20 C21 C22 C23 0.2(4) .
Fe2 C21 C22 C23 -59.6(2) .
C20 C21 C22 Fe2 59.8(3) .
C21 C22 C23 C24 0.0(4) .
Fe2 C22 C23 C24 -59.4(2) .
C21 C22 C23 Fe2 59.4(2) .
C22 C23 C24 C20 -0.2(4) .
Fe2 C23 C24 C20 -59.0(2) .
C22 C23 C24 C25 -171.1(3) .
Fe2 C23 C24 C25 130.1(3) .
C22 C23 C24 Fe2 58.8(2) .
C21 C20 C24 C23 0.3(4) .
Fe2 C20 C24 C23 59.0(2) .
C21 C20 C24 C25 171.4(3) .
Fe2 C20 C24 C25 -129.8(3) .
C21 C20 C24 Fe2 -58.7(2) .
C28 N2 C25 C24 -97.7(4) .
C26 N2 C25 C24 86.3(4) .
C23 C24 C25 N2 -84.4(5) .
C20 C24 C25 N2 106.2(4) .
Fe2 C24 C25 N2 12.2(6) .
C28 N2 C26 C27 -80.0(4) .
C25 N2 C26 C27 96.0(4) .
N2 C26 C27 O2 -59.0(4) .
C26 N2 C28 S4 179.1(3) .
C25 N2 C28 S4 3.3(5) .
C26 N2 C28 S3 -2.0(5) .
C25 N2 C28 S3 -177.7(3) .
Bi S4 C28 N2 -174.7(3) .
Bi S4 C28 S3 6.32(19) .
Bi S3 C28 N2 174.3(3) .
Bi S3 C28 S4 -6.7(2) .
C33 C29 C30 C31 0.0 .
Fe3 C29 C30 C31 58.1(8) .
C33 C29 C30 Fe3 -58.1(8) .
C29 C30 C31 C32 0.0 .
Fe3 C30 C31 C32 57.5(6) .
C29 C30 C31 Fe3 -57.5(6) .
C30 C31 C32 C33 0.0 .
Fe3 C31 C32 C33 60.1(5) .
C30 C31 C32 Fe3 -60.1(5) .
C31 C32 C33 C29 0.0 .
Fe3 C32 C33 C29 62.3(5) .
C31 C32 C33 Fe3 -62.3(5) .
C30 C29 C33 C32 0.0 .
Fe3 C29 C33 C32 -61.0(7) .
C30 C29 C33 Fe3 61.0(7) .
C33A C29A C30A C31A 0.0 .
Fe3 C29A C30A C31A 60.3(4) .
C33A C29A C30A Fe3 -60.3(4) .
C29A C30A C31A C32A 0.0 .
Fe3 C30A C31A C32A 59.0(4) .
C29A C30A C31A Fe3 -59.0(4) .
C30A C31A C32A C33A 0.0 .
Fe3 C31A C32A C33A 57.8(4) .
C30A C31A C32A Fe3 -57.8(4) .
C30A C29A C33A C32A 0.0 .
Fe3 C29A C33A C32A -59.9(6) .
C30A C29A C33A Fe3 59.9(6) .
C31A C32A C33A C29A 0.0 .
Fe3 C32A C33A C29A 58.3(5) .
C31A C32A C33A Fe3 -58.3(5) .
C38 C34 C35 C36 -0.2(4) .
Fe3 C34 C35 C36 -59.4(3) .
C38 C34 C35 Fe3 59.2(2) .
C34 C35 C36 C37 0.2(5) .
Fe3 C35 C36 C37 -59.2(3) .
C34 C35 C36 Fe3 59.4(3) .
C35 C36 C37 C38 -0.1(4) .
Fe3 C36 C37 C38 -58.9(3) .
C35 C36 C37 Fe3 58.7(3) .
C36 C37 C38 C34 0.0(4) .
Fe3 C37 C38 C34 -58.7(2) .
C36 C37 C38 C39 180.0(4) .
Fe3 C37 C38 C39 121.2(4) .
C36 C37 C38 Fe3 58.7(3) .
C35 C34 C38 C37 0.1(4) .
Fe3 C34 C38 C37 59.0(2) .
C35 C34 C38 C39 -179.9(4) .
Fe3 C34 C38 C39 -121.0(4) .
C35 C34 C38 Fe3 -58.9(3) .
C42 N3 C39 C38 -103.2(4) .
C40 N3 C39 C38 76.1(4) .
C37 C38 C39 N3 78.0(4) .
C34 C38 C39 N3 -102.1(4) .
Fe3 C38 C39 N3 168.1(2) .
C42 N3 C40 C41 -86.6(4) .
C39 N3 C40 C41 94.0(4) .
N3 C40 C41 O3 -174.7(3) .
C40 N3 C42 S6 -1.4(5) .
C39 N3 C42 S6 177.9(3) .
C40 N3 C42 S5 178.7(3) .
C39 N3 C42 S5 -2.0(5) .
Bi S6 C42 N3 138.9(3) 2_666
Bi S6 C42 N3 -147.0(3) .
Bi S6 C42 S5 -41.2(2) 2_666
Bi S6 C42 S5 32.9(2) .
Bi S5 C42 N3 146.6(3) .
Bi S5 C42 S6 -33.3(2) .
