#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323579.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_4323579
loop_
_publ_author_name
'Jeffrey R. Eveland'
'Jean-Yves Saillard'
'Kenton H. Whitmire'
_publ_contact_author
;
Prof. Kenton H. Whitmire
Chemistry Department MS 60
Rice University
Houston TX 77005-1892
U.S.A.
;
_publ_contact_author_email       whitmire@rice.edu
_publ_contact_author_fax         (1)-713-737-5652
_publ_contact_author_phone       (1)-713-737-5650
_publ_section_title
;
 Halide Ion Addition to Bismuth-Containing Iron Carbonyl Compounds:
 Synthesis and Characterization of the Two Bridged-Butterfly Cluster
 Compounds [Et4N][(μ-H)Fe2(CO)6Bi2{μ-Fe(CO)4}] and
 [{PhCH2NMe3}{(μ-H)Fe2(CO)6Bi2(μ-Cl)2}]∞ and Stabilization of
 Reduced-Hypervalent Bismuth Centers by Coordination to a Metal Center in
 [PhCH2NMe3]3[Bi3Cl4(μ-Cl)4{Fe(CO)3}]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4387
_journal_page_last               4396
_journal_paper_doi               10.1021/ic9609721
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C36.44 H56.6 Bi3 Cl8 Fe N3 O3.86'
_chemical_formula_weight         1564.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.801(4)
_cell_length_b                   19.937(4)
_cell_length_c                   25.480(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.41
_cell_measurement_theta_min      7.17
_cell_volume                     10567(4)
_computing_cell_refinement       'TEXSAN 5.0'
_computing_data_collection       'TEXSAN 5.0'
_computing_data_reduction        'TEXSAN 5.0'
_computing_molecular_graphics    'SHELXTL PC'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       AFC5-S
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2055
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5490
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.04
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.671
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             5905
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.5
_refine_diff_density_max         2.288
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.000000(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     642
_refine_ls_restrained_S_all      0.987
_refine_ls_restrained_S_obs      1.036
_refine_ls_R_factor_all          0.1979
_refine_ls_R_factor_obs          0.0691
_refine_ls_shift/esd_max         -0.198
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0695P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1894
_refine_ls_wR_factor_obs         0.1417
_reflns_number_observed          2670
_reflns_number_total             5490
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9609721_3.cif
_cod_data_source_block           '[PhCH2NMe3]3[Fe(CO)3Bi3Cl8].0.87Et2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10566.8(36)
_cod_original_formula_sum        'C36.44 H56.60 Bi3 Cl8 Fe N3 O3.86'
_cod_database_code               4323579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Bi1 Bi 0.21602(6) 0.73966(6) 0.35025(5) 0.0536(4) Uani 1 d . .
Bi2 Bi 0.15691(6) 0.65836(6) 0.46588(5) 0.0531(4) Uani 1 d . .
Bi3 Bi 0.00171(6) 0.73034(5) 0.45487(5) 0.0501(4) Uani 1 d . .
Fe1 Fe 0.1047(2) 0.7412(2) 0.3969(2) 0.0439(12) Uani 1 d . .
Cl1 Cl 0.1755(5) 0.7267(6) 0.2545(4) 0.108(4) Uani 1 d . .
Cl2 Cl 0.2297(4) 0.8693(4) 0.3411(4) 0.082(3) Uani 1 d . .
Cl3 Cl 0.2152(4) 0.5899(4) 0.3819(4) 0.081(3) Uani 1 d . .
Cl4 Cl 0.2693(4) 0.7323(4) 0.4660(3) 0.065(2) Uani 1 d . .
Cl5 Cl 0.1003(5) 0.7293(4) 0.5474(3) 0.073(3) Uani 1 d . .
Cl6 Cl 0.0385(5) 0.5879(4) 0.4695(3) 0.072(3) Uani 1 d . .
Cl7 Cl -0.0775(4) 0.7084(4) 0.3779(4) 0.074(3) Uani 1 d . .
Cl8 Cl -0.0233(4) 0.8613(4) 0.4565(4) 0.070(3) Uani 1 d . .
C12 C 0.0668(14) 0.7986(14) 0.3506(12) 0.048(9) Uiso 1 d D .
O12 O 0.0473(11) 0.8340(11) 0.3206(9) 0.086(8) Uani 1 d D .
C11 C 0.1322(15) 0.8079(14) 0.4409(12) 0.051(9) Uiso 1 d D .
O11 O 0.1486(9) 0.8522(10) 0.4641(8) 0.064(6) Uani 1 d D .
C13 C 0.0804(15) 0.6690(15) 0.3596(13) 0.051(9) Uiso 1 d . .
O13 O 0.0637(10) 0.6248(10) 0.3347(9) 0.072(7) Uani 1 d . .
C20 C 0.0756(11) 1.1489(13) 0.3614(9) 0.067(6) Uani 1 d DU .
C21 C 0.0131(11) 1.1712(15) 0.3646(11) 0.090(9) Uani 1 d DU .
H21 H -0.0085(11) 1.1704(15) 0.3966(11) 0.108 Uiso 1 calc R .
C22 C -0.0170(11) 1.1946(16) 0.3205(14) 0.093(9) Uani 1 d DU .
H22 H -0.0598(11) 1.2080(16) 0.3221(14) 0.111 Uiso 1 calc R .
C23 C 0.0157(15) 1.1983(17) 0.2740(11) 0.103(12) Uani 1 d DU .
H23 H -0.0052(15) 1.2135(17) 0.2440(11) 0.124 Uiso 1 calc R .
C24 C 0.0791(15) 1.1796(15) 0.2714(9) 0.081(9) Uani 1 d DU .
H24 H 0.1018(15) 1.1842(15) 0.2401(9) 0.097 Uiso 1 calc R .
C25 C 0.1088(11) 1.1541(15) 0.3150(9) 0.081(8) Uani 1 d DU .
H25 H 0.1515(11) 1.1402(15) 0.3132(9) 0.097 Uiso 1 calc R .
N20 N 0.1022(10) 1.0463(8) 0.4174(7) 0.064(6) Uani 1 d DU .
C26 C 0.1090(12) 1.1208(9) 0.4095(9) 0.070(6) Uani 1 d DU .
H26A H 0.1544(12) 1.1314(9) 0.4072(9) 0.083 Uiso 1 calc R .
H26B H 0.0921(12) 1.1433(9) 0.4403(9) 0.083 Uiso 1 calc R .
C27 C 0.0318(10) 1.0310(12) 0.4243(10) 0.070(8) Uani 1 d DU .
H27A H 0.0153(10) 1.0560(12) 0.4535(10) 0.105 Uiso 1 calc R .
H27B H 0.0263(10) 0.9839(12) 0.4307(10) 0.105 Uiso 1 calc R .
H27C H 0.0089(10) 1.0433(12) 0.3930(10) 0.105 Uiso 1 calc R .
C28 C 0.1277(12) 1.0080(11) 0.3727(8) 0.066(7) Uani 1 d DU .
H28A H 0.1046(12) 1.0201(11) 0.3414(8) 0.099 Uiso 1 calc R .
H28B H 0.1225(12) 0.9609(11) 0.3792(8) 0.099 Uiso 1 calc R .
H28C H 0.1725(12) 1.0181(11) 0.3682(8) 0.099 Uiso 1 calc R .
C29 C 0.1376(13) 1.0281(12) 0.4663(8) 0.074(7) Uani 1 d DU .
H29A H 0.1207(13) 1.0532(12) 0.4953(8) 0.112 Uiso 1 calc R .
H29B H 0.1824(13) 1.0383(12) 0.4621(8) 0.112 Uiso 1 calc R .
H29C H 0.1326(13) 0.9810(12) 0.4731(8) 0.112 Uiso 1 calc R .
C30 C 0.0348(13) 0.9291(11) 0.1532(10) 0.067(6) Uani 1 d DU .
C31 C 0.0511(15) 0.9947(10) 0.1442(11) 0.086(9) Uani 1 d DU .
H31 H 0.0397(15) 1.0151(10) 0.1127(11) 0.103 Uiso 1 calc R .
C32 C 0.0843(17) 1.0305(11) 0.1814(12) 0.091(10) Uani 1 d DU .
H32 H 0.0877(17) 1.0768(11) 0.1785(12) 0.109 Uiso 1 calc R .
C33 C 0.1123(15) 0.9980(13) 0.2229(12) 0.088(10) Uani 1 d DU .
H33 H 0.1385(15) 1.0212(13) 0.2463(12) 0.105 Uiso 1 calc R .
C34 C 0.1011(14) 0.9305(13) 0.2292(10) 0.070(7) Uani 1 d DU .
H34 H 0.1217(14) 0.9072(13) 0.2560(10) 0.084 Uiso 1 calc R .
C35 C 0.0598(14) 0.8974(11) 0.1964(10) 0.066(7) Uani 1 d DU .
H35 H 0.0486(14) 0.8532(11) 0.2035(10) 0.080 Uiso 1 calc R .
N30 N -0.0760(9) 0.8869(9) 0.1231(7) 0.069(7) Uani 1 d DU .
C36 C -0.0050(9) 0.8905(11) 0.1138(9) 0.068(6) Uani 1 d DU .
H36A H 0.0019(9) 0.9105(11) 0.0795(9) 0.082 Uiso 1 calc R .
H36B H 0.0115(9) 0.8451(11) 0.1122(9) 0.082 Uiso 1 calc R .
C37 C -0.0886(12) 0.8571(13) 0.1758(8) 0.072(7) Uani 1 d DU .
H37A H -0.0701(12) 0.8130(13) 0.1775(8) 0.107 Uiso 1 calc R .
H37B H -0.1341(12) 0.8542(13) 0.1815(8) 0.107 Uiso 1 calc R .
H37C H -0.0697(12) 0.8849(13) 0.2024(8) 0.107 Uiso 1 calc R .
C38 C -0.1043(13) 0.9552(10) 0.1198(11) 0.084(10) Uani 1 d DU .
H38A H -0.0957(13) 0.9738(10) 0.0857(11) 0.125 Uiso 1 calc R .
H38B H -0.0855(13) 0.9833(10) 0.1462(11) 0.125 Uiso 1 calc R .
H38C H -0.1499(13) 0.9526(10) 0.1252(11) 0.125 Uiso 1 calc R .
C39 C -0.1057(12) 0.8431(13) 0.0821(9) 0.076(7) Uani 1 d DU .
H39A H -0.0875(12) 0.7990(13) 0.0841(9) 0.114 Uiso 1 calc R .
H39B H -0.0975(12) 0.8618(13) 0.0480(9) 0.114 Uiso 1 calc R .
H39C H -0.1513(12) 0.8406(13) 0.0878(9) 0.114 Uiso 1 calc R .
C40 C -0.1588(11) 0.9037(13) 0.3016(11) 0.082(6) Uani 1 d DU .
C41 C -0.1908(13) 0.9481(13) 0.2699(13) 0.091(8) Uani 1 d DU .
H41 H -0.2315(13) 0.9375(13) 0.2572(13) 0.109 Uiso 1 calc R .
C42 C -0.1624(15) 1.0084(13) 0.2567(13) 0.091(9) Uani 1 d DU .
H42 H -0.1856(15) 1.0408(13) 0.2385(13) 0.109 Uiso 1 calc R .
C43 C -0.0996(16) 1.0202(15) 0.2708(16) 0.113(13) Uani 1 d DU .
H43 H -0.0807(16) 1.0615(15) 0.2635(16) 0.135 Uiso 1 calc R .
C44 C -0.0647(13) 0.9708(17) 0.2957(14) 0.098(10) Uani 1 d DU .
H44 H -0.0209(13) 0.9765(17) 0.3015(14) 0.118 Uiso 1 calc R .
C45 C -0.0947(12) 0.9136(15) 0.3120(13) 0.085(9) Uani 1 d DU .
H45 H -0.0716(12) 0.8811(15) 0.3302(13) 0.102 Uiso 1 calc R .
N40 N -0.2280(10) 0.8363(10) 0.3647(8) 0.081(6) Uani 1 d DU .
C46 C -0.1897(12) 0.8367(12) 0.3147(9) 0.087(6) Uani 1 d DU .
H46A H -0.2177(12) 0.8239(12) 0.2860(9) 0.105 Uiso 1 calc R .
H46B H -0.1561(12) 0.8030(12) 0.3173(9) 0.105 Uiso 1 calc R .
C47 C -0.2482(14) 0.7654(11) 0.3759(11) 0.089(8) Uani 1 d DU .
H47A H -0.2108(14) 0.7374(11) 0.3790(11) 0.133 Uiso 1 calc R .
H47B H -0.2747(14) 0.7493(11) 0.3477(11) 0.133 Uiso 1 calc R .
H47C H -0.2722(14) 0.7641(11) 0.4081(11) 0.133 Uiso 1 calc R .
C48 C -0.2852(11) 0.8797(13) 0.3598(11) 0.092(10) Uani 1 d DU .
H48A H -0.3116(11) 0.8642(13) 0.3314(11) 0.138 Uiso 1 calc R .
H48B H -0.2719(11) 0.9250(13) 0.3531(11) 0.138 Uiso 1 calc R .
H48C H -0.3094(11) 0.8783(13) 0.3919(11) 0.138 Uiso 1 calc R .
C49 C -0.1862(13) 0.8598(14) 0.4088(9) 0.085(7) Uani 1 d DU .
H49A H -0.1492(13) 0.8311(14) 0.4116(9) 0.128 Uiso 1 calc R .
H49B H -0.2100(13) 0.8583(14) 0.4411(9) 0.128 Uiso 1 calc R .
H49C H -0.1724(13) 0.9049(14) 0.4021(9) 0.128 Uiso 1 calc R .
O50 O 0.2327(16) 0.9572(19) 0.5603(16) 0.160(18) Uiso 0.87(4) d PD .
C53 C 0.2925(26) 0.9258(26) 0.5425(34) 0.270(47) Uiso 0.87(4) d PD .
H53A H 0.3100(26) 0.8975(26) 0.5700(34) 0.325 Uiso 0.87(4) calc PR .
H53B H 0.2844(26) 0.8982(26) 0.5119(34) 0.325 Uiso 0.87(4) calc PR .
C51 C 0.2093(23) 0.9047(26) 0.5975(23) 0.173(28) Uiso 0.87(4) d PD .
H51A H 0.2210(23) 0.8602(26) 0.5855(23) 0.208 Uiso 0.87(4) calc PR .
H51B H 0.2269(23) 0.9117(26) 0.6324(23) 0.208 Uiso 0.87(4) calc PR .
C54 C 0.3335(24) 0.9743(25) 0.5308(22) 0.151(24) Uiso 0.87(4) d PD .
H54A H 0.3728(24) 0.9550(25) 0.5179(22) 0.227 Uiso 0.87(4) calc PR .
H54B H 0.3424(24) 1.0003(25) 0.5617(22) 0.227 Uiso 0.87(4) calc PR .
H54C H 0.3152(24) 1.0027(25) 0.5043(22) 0.227 Uiso 0.87(4) calc PR .
C52 C 0.1442(21) 0.9130(23) 0.5974(21) 0.129(21) Uiso 0.87(4) d PD .
H52A H 0.1249(21) 0.8806(23) 0.6204(21) 0.194 Uiso 0.87(4) calc PR .
H52B H 0.1281(21) 0.9068(23) 0.5624(21) 0.194 Uiso 0.87(4) calc PR .
H52C H 0.1339(21) 0.9574(23) 0.6093(21) 0.194 Uiso 0.87(4) calc PR .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
Bi1 Bi1 Cl1 0.0(100) 1 . ?
Bi1 Bi1 Fe1 0.0(100) 1 . ?
Cl1 Bi1 Fe1 98.2(3) . . y
Bi1 Bi1 Cl2 0.0(100) 1 . ?
Cl1 Bi1 Cl2 92.9(3) . . y
Fe1 Bi1 Cl2 97.2(2) . . y
Bi1 Bi1 Bi2 0.0(100) 1 . ?
Cl1 Bi1 Bi2 128.1(2) . . y
Fe1 Bi1 Bi2 47.49(9) . . y
Cl2 Bi1 Bi2 124.0(2) . . y
Fe1 Bi2 Cl4 90.8(2) . . y
Fe1 Bi2 Cl5 90.3(2) . . y
Cl4 Bi2 Cl5 94.9(3) . . y
Fe1 Bi2 Cl3 88.5(2) . . y
Cl4 Bi2 Cl3 84.0(3) . . y
Cl5 Bi2 Cl3 178.4(3) . . y
Fe1 Bi2 Cl6 88.5(2) . . y
Cl4 Bi2 Cl6 176.8(2) . . y
Cl5 Bi2 Cl6 82.0(2) . . y
Cl3 Bi2 Cl6 99.1(3) . . y
Fe1 Bi2 Bi3 47.21(9) . 1 ?
Cl4 Bi2 Bi3 123.7(2) . 1 ?
Cl5 Bi2 Bi3 57.8(2) . 1 ?
Cl3 Bi2 Bi3 121.9(2) . 1 ?
Cl6 Bi2 Bi3 54.0(2) . 1 ?
Fe1 Bi2 Bi3 47.21(9) . . y
Cl4 Bi2 Bi3 123.7(2) . . y
Cl5 Bi2 Bi3 57.8(2) . . y
Cl3 Bi2 Bi3 121.9(2) . . y
Cl6 Bi2 Bi3 54.0(2) . . y
Bi3 Bi2 Bi3 0.00(5) 1 . ?
Fe1 Bi2 Bi1 46.48(9) . . y
Cl4 Bi2 Bi1 57.9(2) . . y
Cl5 Bi2 Bi1 122.1(2) . . y
Cl3 Bi2 Bi1 56.3(2) . . y
Cl6 Bi2 Bi1 123.3(2) . . y
Bi3 Bi2 Bi1 93.69(4) 1 . ?
Bi3 Bi2 Bi1 93.69(4) . . y
Fe1 Bi2 Bi1 46.48(9) . 1 ?
Cl4 Bi2 Bi1 57.9(2) . 1 ?
Cl5 Bi2 Bi1 122.1(2) . 1 ?
Cl3 Bi2 Bi1 56.3(2) . 1 ?
Cl6 Bi2 Bi1 123.3(2) . 1 ?
Bi3 Bi2 Bi1 93.69(4) 1 1 ?
Bi3 Bi2 Bi1 93.69(4) . 1 ?
Bi1 Bi2 Bi1 0.00(6) . 1 ?
Bi3 Bi3 Cl7 0.0(100) 1 . ?
Bi3 Bi3 Fe1 0.0(100) 1 . ?
Cl7 Bi3 Fe1 96.2(2) . . y
Bi3 Bi3 Cl8 0.0(100) 1 . ?
Cl7 Bi3 Cl8 93.1(3) . . y
Fe1 Bi3 Cl8 95.0(2) . . y
Bi3 Bi3 Cl6 0.0(100) 1 . ?
Cl7 Bi3 Cl6 95.6(3) . . y
Fe1 Bi3 Cl6 86.5(2) . . y
Cl8 Bi3 Cl6 171.0(3) . . y
Bi3 Bi3 Bi2 0.0(100) 1 . ?
Cl7 Bi3 Bi2 124.7(2) . . y
Fe1 Bi3 Bi2 48.02(10) . . y
Cl8 Bi3 Bi2 125.0(2) . . y
Cl6 Bi3 Bi2 50.7(2) . . y
C13 Fe1 C12 92.2(14) . . ?
C13 Fe1 C11 173.3(14) . . ?
C12 Fe1 C11 94.3(14) . . ?
C13 Fe1 Bi1 90.0(10) . 1 ?
C12 Fe1 Bi1 95.6(10) . 1 ?
C11 Fe1 Bi1 90.6(10) . 1 ?
C13 Fe1 Bi1 90.0(10) . . ?
C12 Fe1 Bi1 95.6(10) . . ?
C11 Fe1 Bi1 90.6(10) . . ?
Bi1 Fe1 Bi1 0.00(8) 1 . ?
C13 Fe1 Bi3 90.1(10) . 1 ?
C12 Fe1 Bi3 93.6(10) . 1 ?
C11 Fe1 Bi3 88.3(10) . 1 ?
Bi1 Fe1 Bi3 170.8(2) 1 1 ?
Bi1 Fe1 Bi3 170.8(2) . 1 ?
C13 Fe1 Bi3 90.1(10) . . ?
C12 Fe1 Bi3 93.6(10) . . ?
C11 Fe1 Bi3 88.3(10) . . ?
Bi1 Fe1 Bi3 170.8(2) 1 . ?
Bi1 Fe1 Bi3 170.8(2) . . y
Bi3 Fe1 Bi3 0.00(7) 1 . ?
C13 Fe1 Bi2 88.1(10) . . ?
C12 Fe1 Bi2 178.4(10) . . ?
C11 Fe1 Bi2 85.3(10) . . ?
Bi1 Fe1 Bi2 86.04(12) 1 . ?
Bi1 Fe1 Bi2 86.04(12) . . y
Bi3 Fe1 Bi2 84.77(13) 1 . ?
Bi3 Fe1 Bi2 84.77(13) . . y
Bi1 Cl1 Bi1 0.00(8) 1 . ?
Bi1 Cl2 Bi1 0.00(8) 1 . ?
Bi2 Cl3 Bi1 74.4(2) . 1 ?
Bi2 Cl4 Bi1 74.1(2) . 1 ?
Bi2 Cl5 Bi3 73.6(2) . 1 ?
Bi2 Cl6 Bi3 75.3(2) . 1 ?
Bi2 Cl6 Bi3 75.3(2) . . y
Bi3 Cl6 Bi3 0.00(7) 1 . ?
Bi3 Cl7 Bi3 0.00(7) 1 . ?
Bi3 Cl8 Bi3 0.00(8) 1 . ?
O12 C12 Fe1 175.5(30) . . ?
O11 C11 Fe1 174.0(30) . . ?
O13 C13 Fe1 177.5(31) . . ?
C25 C20 C21 120.2(10) . . ?
C25 C20 C26 119.5(14) . . ?
C21 C20 C26 120.3(14) . . ?
C22 C21 C20 119.5(11) . . ?
C23 C22 C21 120.1(11) . . ?
C22 C23 C24 120.4(11) . . ?
C25 C24 C23 119.7(11) . . ?
C24 C25 C20 119.9(11) . . ?
C28 N20 C29 110.0(14) . . ?
C28 N20 C27 109.7(14) . . ?
C29 N20 C27 109.5(14) . . ?
C28 N20 C26 112.0(14) . . ?
C29 N20 C26 107.7(13) . . ?
C27 N20 C26 107.9(13) . . ?
N20 C26 C20 115.5(16) . . ?
C31 C30 C35 118.6(13) . . ?
C31 C30 C36 120.6(15) . . ?
C35 C30 C36 120.5(15) . . ?
C30 C31 C32 120.3(15) . . ?
C33 C32 C31 120.1(14) . . ?
C32 C33 C34 118.7(14) . . ?
C35 C34 C33 120.5(14) . . ?
C34 C35 C30 120.4(14) . . ?
C38 N30 C37 110.3(14) . . ?
C38 N30 C39 109.3(14) . . ?
C37 N30 C39 109.0(14) . . ?
C38 N30 C36 109.6(14) . . ?
C37 N30 C36 109.7(14) . . ?
C39 N30 C36 109.0(13) . . ?
N30 C36 C30 117.3(17) . . ?
C41 C40 C45 119.6(13) . . ?
C41 C40 C46 119.4(16) . . ?
C45 C40 C46 119.6(15) . . ?
C40 C41 C42 119.8(14) . . ?
C43 C42 C41 119.5(14) . . ?
C42 C43 C44 119.8(14) . . ?
C45 C44 C43 119.9(15) . . ?
C44 C45 C40 120.3(14) . . ?
C48 N40 C49 110.3(15) . . ?
C48 N40 C46 110.7(14) . . ?
C49 N40 C46 109.1(14) . . ?
C48 N40 C47 110.0(14) . . ?
C49 N40 C47 108.4(14) . . ?
C46 N40 C47 108.4(14) . . ?
N40 C46 C40 114.5(18) . . ?
C53 O50 C51 99.9(42) . . ?
C54 C53 O50 107.7(39) . . ?
C52 C51 O50 103.7(33) . . ?
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 Bi1 0.000(4) 1 ?
Bi1 Cl1 2.594(11) . y
Bi1 Fe1 2.602(4) . y
Bi1 Cl2 2.610(8) . y
Bi1 Bi2 3.580(2) . y
Bi2 Fe1 2.646(4) . y
Bi2 Cl4 2.763(8) . y
Bi2 Cl5 2.775(9) . y
Bi2 Cl3 2.814(10) . y
Bi2 Cl6 2.838(9) . y
Bi2 Bi3 3.544(2) 1 ?
Bi2 Bi3 3.544(2) . y
Bi2 Bi1 3.580(2) 1 ?
Bi3 Bi3 0.000(4) 1 ?
Bi3 Cl7 2.598(9) . y
Bi3 Fe1 2.612(4) . y
Bi3 Cl8 2.662(8) . y
Bi3 Cl6 2.964(8) . y
Fe1 C13 1.80(3) . y
Fe1 C12 1.82(3) . y
Fe1 C11 1.83(3) . y
Fe1 Bi1 2.602(4) 1 ?
Fe1 Bi3 2.612(4) 1 ?
Cl1 Bi1 2.594(11) 1 ?
Cl2 Bi1 2.610(8) 1 ?
Cl3 Bi1 3.094(9) 1 ?
Cl4 Bi1 3.154(9) 1 ?
Cl5 Bi3 3.125(9) 1 ?
Cl6 Bi3 2.964(8) 1 ?
Cl7 Bi3 2.598(9) 1 ?
Cl8 Bi3 2.662(8) 1 ?
C12 O12 1.12(3) . y
C11 O11 1.12(2) . y
C13 O13 1.14(3) . y
C20 C25 1.37(2) . ?
C20 C21 1.38(2) . ?
C20 C26 1.52(2) . ?
C21 C22 1.37(2) . ?
C22 C23 1.37(2) . ?
C23 C24 1.37(2) . ?
C24 C25 1.37(2) . ?
N20 C28 1.47(2) . ?
N20 C29 1.49(2) . ?
N20 C27 1.51(2) . ?
N20 C26 1.51(2) . ?
C30 C31 1.37(2) . ?
C30 C35 1.37(2) . ?
C30 C36 1.51(2) . ?
C31 C32 1.37(2) . ?
C32 C33 1.37(2) . ?
C33 C34 1.38(2) . ?
C34 C35 1.37(2) . ?
N30 C38 1.49(2) . ?
N30 C37 1.49(2) . ?
N30 C39 1.50(2) . ?
N30 C36 1.50(2) . ?
C40 C41 1.37(2) . ?
C40 C45 1.37(2) . ?
C40 C46 1.52(2) . ?
C41 C42 1.38(2) . ?
C42 C43 1.38(2) . ?
C43 C44 1.38(2) . ?
C44 C45 1.36(2) . ?
N40 C48 1.48(2) . ?
N40 C49 1.50(2) . ?
N40 C46 1.50(2) . ?
N40 C47 1.50(2) . ?
O50 C53 1.47(3) . ?
O50 C51 1.49(3) . ?
C53 C54 1.32(3) . ?
C51 C52 1.36(3) . ?
