#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:40:14 +0300 (Sun, 05 May 2024) $
#$Revision: 291611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715517.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_7715517
loop_
_publ_author_name
'Hsu, Ming-Chi'
'Lin, Ru Yan'
'Sun, Tzu-Yen'
'Huang, Yu-Xin'
'Li, Min-Sian'
'Li, Yu-Huei'
'Chen, Hui-Lung'
'Shieh, Minghuey'
_publ_section_title
;
 Inorganic-organic hybrid Cu-dipyridyl semiconducting polymers based on
 the redox-active cluster [SFe₃(CO)₉]²⁻:
 filling the gap in iron carbonyl chalcogenide polymers.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7303
_journal_page_last               7314
_journal_paper_doi               10.1039/d4dt00254g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C132 H96 Cu8 Fe12 N16 O36 S4'
_chemical_formula_sum            'C132 H96 Cu8 Fe12 N16 O36 S4'
_chemical_formula_weight         3789.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-12-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.1519(9)
_cell_length_b                   11.8405(3)
_cell_length_c                   19.0752(6)
_cell_measurement_reflns_used    9738
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.036
_cell_measurement_theta_min      2.275
_cell_volume                     7243.8(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            107633
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.905
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.7418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         12841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0293P)²+21.3358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10461
_reflns_number_total             12841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00254g2.cif
_cod_data_source_block           1-bpea-2D
_cod_depositor_comments
'Adding full bibliography for 7715517--7715522.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715517
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.03754(15) 1.1080(4) 0.5651(3) 0.0569(14) Uani 1 1 d . . . . .
C2 C -0.04917(14) 1.3100(4) 0.5172(2) 0.0406(10) Uani 1 1 d . . . . .
C3 C -0.09152(17) 1.2377(4) 0.6306(3) 0.0536(13) Uani 1 1 d . . . . .
C4 C -0.15036(15) 1.0206(4) 0.6104(3) 0.0517(12) Uani 1 1 d . . . . .
C5 C -0.1853(3) 1.2054(7) 0.5897(5) 0.063(3) Uani 0.706(8) 1 d . . P A 1
C6 C -0.1983(3) 1.0571(10) 0.4826(5) 0.079(3) Uani 0.706(8) 1 d . . P A 1
C5' C -0.2015(6) 1.1636(17) 0.5595(10) 0.049(5) Uiso 0.294(8) 1 d . . P A 2
C6' C -0.1810(6) 0.9936(17) 0.4817(9) 0.045(4) Uiso 0.294(8) 1 d . . P A 2
C7 C -0.14484(17) 1.0845(5) 0.3545(3) 0.0564(13) Uani 1 1 d . . . . .
C8 C -0.06279(16) 1.1319(4) 0.3913(3) 0.0499(12) Uani 1 1 d . . . . .
C9 C -0.1008(2) 0.9414(4) 0.4286(3) 0.0706(18) Uani 1 1 d . . . . .
C10 C 0.55023(14) 0.5740(4) 0.1051(2) 0.0415(10) Uani 1 1 d . . . . .
C11 C 0.55380(14) 0.7642(4) 0.0337(2) 0.0403(10) Uani 1 1 d . . . . .
C12 C 0.60740(14) 0.7274(4) 0.1436(2) 0.0417(10) Uani 1 1 d . . . . .
C13 C 0.65086(12) 0.5020(4) 0.1384(2) 0.0384(10) Uani 1 1 d . . . . .
C14 C 0.70986(16) 0.5871(5) 0.0690(3) 0.0574(14) Uani 1 1 d . . . . .
C15 C 0.67063(18) 0.4110(5) 0.0119(3) 0.0659(15) Uani 1 1 d . . . . .
C16 C 0.62735(16) 0.5065(5) -0.1238(3) 0.0570(13) Uani 1 1 d . . . . .
C17 C 0.55667(14) 0.6217(4) -0.0967(2) 0.0391(10) Uani 1 1 d . . . . .
C18 C 0.57040(18) 0.4155(4) -0.0512(3) 0.0548(13) Uani 1 1 d . . . . .
C19 C -0.07210(16) 0.8429(4) 0.6667(3) 0.0522(12) Uani 1 1 d . . . . .
H19 H -0.0793 0.9098 0.6905 0.063 Uiso 1 1 calc R U . . .
C20 C -0.06256(15) 0.7481(4) 0.7062(3) 0.0550(13) Uani 1 1 d . . . . .
H20 H -0.0638 0.7511 0.7558 0.066 Uiso 1 1 calc R U . . .
C21 C -0.05139(14) 0.6500(4) 0.6754(3) 0.0520(12) Uani 1 1 d . . . . .
C22 C -0.05018(14) 0.6528(4) 0.6029(3) 0.0580(15) Uani 1 1 d . . . . .
H22 H -0.0424 0.5871 0.5783 0.070 Uiso 1 1 calc R U . . .
C23 C -0.06029(14) 0.7516(4) 0.5659(3) 0.0501(12) Uani 1 1 d . . . . .
H23 H -0.0589 0.7513 0.5163 0.060 Uiso 1 1 calc R U . . .
C24 C -0.04159(19) 0.5470(5) 0.7224(4) 0.081(2) Uani 1 1 d . . . . .
H24A H -0.0278 0.5748 0.7671 0.097 Uiso 1 1 calc R U . . .
H24B H -0.0685 0.5134 0.7337 0.097 Uiso 1 1 calc R U . . .
C25 C -0.01678(17) 0.4593(5) 0.6981(4) 0.077(2) Uani 1 1 d . . . . .
H25A H -0.0327 0.4240 0.6574 0.092 Uiso 1 1 calc R U . . .
H25B H -0.0139 0.4015 0.7356 0.092 Uiso 1 1 calc R U . . .
C26 C 0.02667(14) 0.4842(5) 0.6757(3) 0.0552(14) Uani 1 1 d . . . . .
C27 C 0.04495(16) 0.4097(4) 0.6332(3) 0.0537(13) Uani 1 1 d . . . . .
H27 H 0.0311 0.3414 0.6198 0.064 Uiso 1 1 calc R U . . .
C28 C 0.08283(15) 0.4324(4) 0.6100(2) 0.0477(11) Uani 1 1 d . . . . .
H28 H 0.0944 0.3792 0.5796 0.057 Uiso 1 1 calc R U . . .
C29 C 0.08830(13) 0.5975(4) 0.6715(2) 0.0389(10) Uani 1 1 d . . . . .
H29 H 0.1037 0.6627 0.6865 0.047 Uiso 1 1 calc R U . . .
C30 C 0.04912(15) 0.5805(4) 0.6966(2) 0.0500(12) Uani 1 1 d . . . . .
H30 H 0.0379 0.6336 0.7275 0.060 Uiso 1 1 calc R U . . .
C31 C 0.23611(14) 0.6693(4) 0.6105(2) 0.0452(11) Uani 1 1 d . . . . .
H31 H 0.2364 0.6885 0.5622 0.054 Uiso 1 1 calc R U . . .
C32 C 0.26618(14) 0.7159(4) 0.6572(2) 0.0483(11) Uani 1 1 d . . . . .
H32 H 0.2867 0.7652 0.6408 0.058 Uiso 1 1 calc R U . . .
C33 C 0.26628(13) 0.6902(4) 0.7279(2) 0.0409(10) Uani 1 1 d . . . . .
C34 C 0.23729(14) 0.6129(4) 0.7472(2) 0.0439(11) Uani 1 1 d . . . . .
H34 H 0.2374 0.5890 0.7948 0.053 Uiso 1 1 calc R U . . .
C35 C 0.20820(14) 0.5701(4) 0.6980(2) 0.0431(10) Uani 1 1 d . . . . .
H35 H 0.1883 0.5178 0.7130 0.052 Uiso 1 1 calc R U . . .
C36 C 0.29375(14) 0.7529(4) 0.7821(3) 0.0487(12) Uani 1 1 d . . . . .
H36A H 0.3227 0.7557 0.7675 0.058 Uiso 1 1 calc R U . . .
H36B H 0.2940 0.7134 0.8278 0.058 Uiso 1 1 calc R U . . .
C37 C 0.27687(15) 0.8727(4) 0.7892(2) 0.0471(11) Uani 1 1 d . . . . .
H37A H 0.2838 0.9176 0.7478 0.057 Uiso 1 1 calc R U . . .
H37B H 0.2461 0.8695 0.7895 0.057 Uiso 1 1 calc R U . . .
C38 C 0.29417(13) 0.9316(3) 0.8549(2) 0.0382(10) Uani 1 1 d . . . . .
C39 C 0.33400(15) 0.9740(4) 0.8617(3) 0.0515(12) Uani 1 1 d . . . . .
H39 H 0.3521 0.9647 0.8248 0.062 Uiso 1 1 calc R U . . .
C40 C 0.34768(14) 1.0299(4) 0.9223(2) 0.0495(12) Uani 1 1 d . . . . .
H40 H 0.3753 1.0590 0.9254 0.059 Uiso 1 1 calc R U . . .
C41 C 0.28565(15) 1.0066(4) 0.9701(2) 0.0490(12) Uani 1 1 d . . . . .
H41 H 0.2682 1.0182 1.0076 0.059 Uiso 1 1 calc R U . . .
C42 C 0.27003(15) 0.9503(4) 0.9112(3) 0.0547(13) Uani 1 1 d . . . . .
H42 H 0.2421 0.9236 0.9089 0.066 Uiso 1 1 calc R U . . .
C43 C 0.14842(14) 0.5091(4) 0.4207(2) 0.0422(10) Uani 1 1 d . . . . .
H43 H 0.1363 0.5820 0.4158 0.051 Uiso 1 1 calc R U . . .
C44 C 0.15646(14) 0.4517(4) 0.3605(2) 0.0449(11) Uani 1 1 d . . . . .
H44 H 0.1501 0.4852 0.3157 0.054 Uiso 1 1 calc R U . . .
C45 C 0.17387(14) 0.3453(4) 0.3655(2) 0.0455(11) Uani 1 1 d . . . . .
C46 C 0.18005(16) 0.3000(4) 0.4321(3) 0.0532(13) Uani 1 1 d . . . . .
H46 H 0.1901 0.2250 0.4382 0.064 Uiso 1 1 calc R U . . .
C47 C 0.17153(15) 0.3641(4) 0.4897(2) 0.0487(12) Uani 1 1 d . . . . .
H47 H 0.1766 0.3316 0.5350 0.058 Uiso 1 1 calc R U . . .
C48 C 0.18942(16) 0.2866(4) 0.3019(3) 0.0544(13) Uani 1 1 d . . . . .
H48A H 0.1701 0.3006 0.2602 0.065 Uiso 1 1 calc R U . . .
H48B H 0.1911 0.2041 0.3102 0.065 Uiso 1 1 calc R U . . .
C49 C 0.23221(17) 0.3330(4) 0.2899(3) 0.0612(15) Uani 1 1 d . . . . .
H49A H 0.2296 0.4150 0.2805 0.073 Uiso 1 1 calc R U . . .
H49B H 0.2504 0.3234 0.3336 0.073 Uiso 1 1 calc R U . . .
C50 C 0.25316(16) 0.2785(4) 0.2303(3) 0.0501(12) Uani 1 1 d . . . . .
C51 C 0.2536(2) 0.3284(5) 0.1662(3) 0.081(2) Uani 1 1 d . . . . .
H51 H 0.2384 0.3964 0.1572 0.097 Uiso 1 1 calc R U . . .
C52 C 0.27580(19) 0.2814(5) 0.1141(3) 0.0751(19) Uani 1 1 d . . . . .
H52 H 0.2751 0.3182 0.0697 0.090 Uiso 1 1 calc R U . . .
C53 C 0.29681(16) 0.1371(4) 0.1848(2) 0.0509(12) Uani 1 1 d . . . . .
H53 H 0.3117 0.0685 0.1923 0.061 Uiso 1 1 calc R U . . .
C54 C 0.27498(17) 0.1795(4) 0.2384(3) 0.0585(14) Uani 1 1 d . . . . .
H54 H 0.2750 0.1396 0.2816 0.070 Uiso 1 1 calc R U . . .
C55 C 0.40823(16) -0.0275(4) 0.0909(3) 0.0529(13) Uani 1 1 d . . . . .
H55 H 0.3931 -0.0673 0.0541 0.064 Uiso 1 1 calc R U . . .
C56 C 0.44526(15) -0.0726(4) 0.1181(3) 0.0509(12) Uani 1 1 d . . . . .
H56 H 0.4550 -0.1415 0.0998 0.061 Uiso 1 1 calc R U . . .
C57 C 0.46835(13) -0.0194(3) 0.1714(2) 0.0364(9) Uani 1 1 d . . . . .
C58 C 0.45166(14) 0.0792(4) 0.1966(2) 0.0408(10) Uani 1 1 d . . . . .
H58 H 0.4659 0.1187 0.2344 0.049 Uiso 1 1 calc R U . . .
C59 C 0.41404(13) 0.1201(4) 0.1664(2) 0.0390(10) Uani 1 1 d . . . . .
H59 H 0.4033 0.1880 0.1845 0.047 Uiso 1 1 calc R U . . .
C60 C 0.50918(13) -0.0705(4) 0.1998(2) 0.0426(10) Uani 1 1 d . . . . .
H60A H 0.5220 -0.1090 0.1606 0.051 Uiso 1 1 calc R U . . .
H60B H 0.5031 -0.1290 0.2347 0.051 Uiso 1 1 calc R U . . .
C61 C 0.54109(14) 0.0107(4) 0.2342(2) 0.0418(10) Uani 1 1 d . . . . .
H61A H 0.5302 0.0391 0.2782 0.050 Uiso 1 1 calc R U . . .
H61B H 0.5669 -0.0322 0.2475 0.050 Uiso 1 1 calc R U . . .
C62 C 0.55260(12) 0.1113(4) 0.1908(2) 0.0356(9) Uani 1 1 d . . . . .
C63 C 0.55068(14) 0.1108(4) 0.1179(2) 0.0406(10) Uani 1 1 d . . . . .
H63 H 0.5415 0.0451 0.0927 0.049 Uiso 1 1 calc R U . . .
C64 C 0.56213(14) 0.2062(4) 0.0818(2) 0.0401(10) Uani 1 1 d . . . . .
H64 H 0.5606 0.2036 0.0319 0.048 Uiso 1 1 calc R U . . .
C65 C 0.57656(15) 0.3026(4) 0.1840(2) 0.0463(11) Uani 1 1 d . . . . .
H65 H 0.5853 0.3697 0.2080 0.056 Uiso 1 1 calc R U . . .
C66 C 0.56581(14) 0.2105(4) 0.2232(2) 0.0424(10) Uani 1 1 d . . . . .
H66 H 0.5675 0.2154 0.2731 0.051 Uiso 1 1 calc R U . . .
Cu1 Cu -0.09246(2) 0.98521(4) 0.54544(3) 0.04258(14) Uani 1 1 d . . . . .
Cu2 Cu 0.15320(2) 0.57303(4) 0.56897(3) 0.03778(13) Uani 1 1 d . . . . .
Cu3 Cu 0.34323(2) 0.14698(4) 0.05836(3) 0.03520(12) Uani 1 1 d . . . . .
Cu4 Cu 0.59283(2) 0.43738(4) 0.06219(3) 0.03992(13) Uani 1 1 d . . . . .
Fe1 Fe -0.08028(2) 1.19607(5) 0.54381(4) 0.03257(15) Uani 0.9 1 d . . P A 1
Fe2 Fe -0.15633(2) 1.11150(6) 0.53645(4) 0.03930(17) Uani 0.9 1 d . . P A 1
Fe3 Fe -0.10963(2) 1.08842(5) 0.42951(3) 0.03472(16) Uani 0.9 1 d . . P A 1
Fe1' Fe -0.07348(17) 1.1774(5) 0.4966(3) 0.0299(12) Uiso 0.1 1 d . . P A 4
Fe2' Fe -0.13894(19) 1.1576(5) 0.5740(3) 0.0324(12) Uiso 0.1 1 d . . P A 4
Fe3' Fe -0.14127(18) 1.0708(5) 0.4465(3) 0.0320(12) Uiso 0.1 1 d . . P A 4
Fe4 Fe 0.58878(2) 0.65720(5) 0.06565(3) 0.03234(14) Uani 1 1 d . . . . .
Fe5 Fe 0.65848(2) 0.54161(5) 0.05083(3) 0.03589(14) Uani 1 1 d . . . . .
Fe6 Fe 0.59821(2) 0.54537(5) -0.05164(3) 0.03390(14) Uani 1 1 d . . . . .
N1 N -0.07183(11) 0.8466(3) 0.5965(2) 0.0419(9) Uani 1 1 d . . . . .
N2 N 0.10518(11) 0.5263(3) 0.62740(17) 0.0366(8) Uani 1 1 d . . . . .
N3 N 0.20664(11) 0.5988(3) 0.62989(18) 0.0390(8) Uani 1 1 d . . . . .
N4 N 0.32489(10) 1.0457(3) 0.97626(18) 0.0364(8) Uani 1 1 d . . . . .
N5 N 0.15650(11) 0.4692(3) 0.48538(18) 0.0380(8) Uani 1 1 d . . . . .
N6 N 0.29796(11) 0.1878(3) 0.12294(18) 0.0400(8) Uani 1 1 d . . . . .
N7 N 0.39217(11) 0.0692(3) 0.11319(18) 0.0371(8) Uani 1 1 d . . . . .
N8 N 0.57519(11) 0.3018(3) 0.11364(18) 0.0384(8) Uani 1 1 d . . . . .
O1 O -0.00538(16) 1.0676(3) 0.5840(3) 0.0937(10) Uani 1 1 d . . . . .
O2 O -0.02991(11) 1.3877(3) 0.50346(18) 0.0597(9) Uani 1 1 d . . . . .
O3 O -0.09673(13) 1.2688(3) 0.68624(17) 0.0662(10) Uani 1 1 d . . . . .
O4 O -0.15349(13) 0.9702(4) 0.6613(2) 0.0838(14) Uani 1 1 d . . . . .
O5 O -0.2039(3) 1.2603(6) 0.6251(5) 0.142(5) Uani 0.706(8) 1 d . . P A 1
O6 O -0.2268(2) 1.0232(8) 0.4530(3) 0.113(4) Uani 0.706(8) 1 d . . P A 1
O5' O -0.2315(4) 1.2031(12) 0.5788(7) 0.057(4) Uiso 0.294(8) 1 d . . P A 2
O6' O -0.1992(5) 0.9211(13) 0.4517(8) 0.080(5) Uiso 0.294(8) 1 d . . P A 2
O7 O -0.16660(16) 1.0819(5) 0.3040(2) 0.1002(16) Uani 1 1 d . . . . .
O8 O -0.03487(11) 1.1556(3) 0.3626(2) 0.0624(10) Uani 1 1 d . . . . .
O9 O -0.09644(16) 0.8464(4) 0.4148(3) 0.0937(10) Uani 1 1 d . . . . .
O10 O 0.52288(11) 0.5376(3) 0.1339(2) 0.0610(10) Uani 1 1 d . . . . .
O11 O 0.53188(11) 0.8368(3) 0.01502(19) 0.0603(9) Uani 1 1 d . . . . .
O12 O 0.61821(13) 0.7750(3) 0.19456(17) 0.0636(10) Uani 1 1 d . . . . .
O13 O 0.65131(10) 0.4807(3) 0.19825(17) 0.0521(8) Uani 1 1 d . . . . .
O14 O 0.74410(12) 0.6126(5) 0.0825(2) 0.0971(16) Uani 1 1 d . . . . .
O15 O 0.68008(17) 0.3245(4) -0.0109(3) 0.1075(18) Uani 1 1 d . . . . .
O16 O 0.64533(14) 0.4813(5) -0.1712(2) 0.0948(16) Uani 1 1 d . . . . .
O17 O 0.53027(11) 0.6700(3) -0.12638(18) 0.0536(8) Uani 1 1 d . . . . .
O18 O 0.55107(16) 0.3350(3) -0.0649(2) 0.0904(16) Uani 1 1 d . . . . .
S1 S -0.13324(3) 1.24706(8) 0.47207(5) 0.0326(2) Uani 1 1 d . . . . .
S2 S 0.63586(3) 0.68795(9) -0.01010(5) 0.0343(2) 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'
Cu Cu 0.3201 1.2651 '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'
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'
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
O1 C1 Fe1 167.2(5) . . ?
O1 C1 Fe1' 151.8(6) . . ?
O1 C1 Cu1 116.3(4) . . ?
Fe1 C1 Cu1 75.96(18) . . ?
Fe1' C1 Cu1 74.6(2) . . ?
O2 C2 Fe1 175.7(4) . . ?
O2 C2 Fe1' 152.7(4) . . ?
O3 C3 Fe1 175.9(5) . . ?
O3 C3 Fe2' 119.1(5) . . ?
O4 C4 Fe2 167.2(4) . . ?
O4 C4 Fe2' 145.1(5) . . ?
O4 C4 Cu1 118.3(4) . . ?
Fe2 C4 Cu1 74.55(17) . . ?
Fe2' C4 Cu1 76.5(2) . . ?
O5 C5 Fe2 176.8(7) . . ?
O6 C6 Fe2 174.3(9) . . ?
O7 C7 Fe3' 145.7(5) . . ?
O7 C7 Fe3 177.5(5) . . ?
O8 C8 Fe3 174.6(5) . . ?
O8 C8 Fe1' 125.8(5) . . ?
O9 C9 Fe3 167.4(5) . . ?
O9 C9 Fe3' 147.6(6) . . ?
O9 C9 Cu1 115.6(4) . . ?
Fe3 C9 Cu1 76.97(18) . . ?
Fe3' C9 Cu1 72.6(2) . . ?
O10 C10 Fe4 168.6(4) . . ?
O10 C10 Cu4 113.5(3) . . ?
Fe4 C10 Cu4 77.92(15) . . ?
O11 C11 Fe4 177.1(4) . . ?
O12 C12 Fe4 177.6(4) . . ?
O13 C13 Fe5 170.8(4) . . ?
O13 C13 Cu4 118.5(3) . . ?
Fe5 C13 Cu4 70.57(15) . . ?
O14 C14 Fe5 176.9(6) . . ?
O15 C15 Fe5 176.6(6) . . ?
O16 C16 Fe6 178.5(5) . . ?
O17 C17 Fe6 179.0(4) . . ?
O18 C18 Fe6 166.5(4) . . ?
O18 C18 Cu4 116.3(4) . . ?
Fe6 C18 Cu4 77.15(18) . . ?
N1 C19 C20 123.9(5) . . ?
N1 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 115.9(5) . . ?
C20 C21 C24 118.4(5) . . ?
C22 C21 C24 125.7(5) . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N1 C23 C22 123.4(5) . . ?
N1 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C25 C24 C21 119.4(5) . . ?
C25 C24 H24A 107.5 . . ?
C21 C24 H24A 107.5 . . ?
C25 C24 H24B 107.5 . . ?
C21 C24 H24B 107.5 . . ?
H24A C24 H24B 107.0 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25A 107.3 . . ?
C26 C25 H25A 107.3 . . ?
C24 C25 H25B 107.3 . . ?
C26 C25 H25B 107.3 . . ?
H25A C25 H25B 106.9 . . ?
C27 C26 C30 117.7(4) . . ?
C27 C26 C25 119.1(5) . . ?
C30 C26 C25 123.2(6) . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 N2 124.0(5) . . ?
C27 C28 H28 118.0 . . ?
N2 C28 H28 118.0 . . ?
N2 C29 C30 122.9(4) . . ?
N2 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C26 C30 C29 118.9(5) . . ?
C26 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
N3 C31 C32 123.3(4) . . ?
N3 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C31 C32 C33 119.6(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 117.0(4) . . ?
C34 C33 C36 121.3(4) . . ?
C32 C33 C36 121.5(4) . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
N3 C35 C34 123.1(4) . . ?
N3 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C33 C36 C37 108.9(4) . . ?
C33 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
C33 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C38 C37 C36 113.0(4) . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C42 115.9(4) . . ?
C39 C38 C37 122.4(4) . . ?
C42 C38 C37 121.6(4) . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
N4 C40 C39 124.1(4) . . ?
N4 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
N4 C41 C42 121.9(4) . . ?
N4 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C38 121.3(4) . . ?
C41 C42 H42 119.3 . . ?
C38 C42 H42 119.3 . . ?
N5 C43 C44 124.4(4) . . ?
N5 C43 H43 117.8 . . ?
C44 C43 H43 117.8 . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 116.7(4) . . ?
C46 C45 C48 121.6(5) . . ?
C44 C45 C48 121.3(4) . . ?
C47 C46 C45 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
N5 C47 C46 123.7(4) . . ?
N5 C47 H47 118.1 . . ?
C46 C47 H47 118.1 . . ?
C45 C48 C49 108.0(4) . . ?
C45 C48 H48A 110.1 . . ?
C49 C48 H48A 110.1 . . ?
C45 C48 H48B 110.1 . . ?
C49 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C50 C49 C48 114.7(4) . . ?
C50 C49 H49A 108.6 . . ?
C48 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
C48 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C51 C50 C54 115.9(4) . . ?
C51 C50 C49 121.7(5) . . ?
C54 C50 C49 122.3(5) . . ?
C50 C51 C52 120.7(5) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
N6 C52 C51 123.1(5) . . ?
N6 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
N6 C53 C54 122.9(5) . . ?
N6 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C50 C54 C53 120.9(5) . . ?
C50 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
N7 C55 C56 123.8(4) . . ?
N7 C55 H55 118.1 . . ?
C56 C55 H55 118.1 . . ?
C57 C56 C55 120.8(4) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 116.2(4) . . ?
C56 C57 C60 119.6(4) . . ?
C58 C57 C60 124.2(4) . . ?
C57 C58 C59 119.8(4) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
N7 C59 C58 123.6(4) . . ?
N7 C59 H59 118.2 . . ?
C58 C59 H59 118.2 . . ?
C57 C60 C61 116.4(4) . . ?
C57 C60 H60A 108.2 . . ?
C61 C60 H60A 108.2 . . ?
C57 C60 H60B 108.2 . . ?
C61 C60 H60B 108.2 . . ?
H60A C60 H60B 107.4 . . ?
C62 C61 C60 116.4(4) . . ?
C62 C61 H61A 108.2 . . ?
C60 C61 H61A 108.2 . . ?
C62 C61 H61B 108.2 . . ?
C60 C61 H61B 108.2 . . ?
H61A C61 H61B 107.3 . . ?
C66 C62 C63 116.3(4) . . ?
C66 C62 C61 120.2(4) . . ?
C63 C62 C61 123.4(4) . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
N8 C64 C63 123.4(4) . . ?
N8 C64 H64 118.3 . . ?
C63 C64 H64 118.3 . . ?
N8 C65 C66 123.1(4) . . ?
N8 C65 H65 118.5 . . ?
C66 C65 H65 118.5 . . ?
C65 C66 C62 120.7(4) . . ?
C65 C66 H66 119.7 . . ?
C62 C66 H66 119.7 . . ?
N1 Cu1 C9 107.50(17) . . ?
N1 Cu1 C1 102.42(16) . . ?
C9 Cu1 C1 109.8(2) . . ?
N1 Cu1 C4 97.92(17) . . ?
C9 Cu1 C4 120.9(2) . . ?
C1 Cu1 C4 115.49(19) . . ?
N1 Cu1 Fe1 140.44(10) . . ?
C9 Cu1 Fe1 102.71(13) . . ?
C1 Cu1 Fe1 42.19(12) . . ?
C4 Cu1 Fe1 87.69(12) . . ?
N1 Cu1 Fe2 139.19(11) . . ?
C9 Cu1 Fe2 91.69(17) . . ?
C1 Cu1 Fe2 104.32(12) . . ?
C4 Cu1 Fe2 42.41(13) . . ?
Fe1 Cu1 Fe2 62.76(2) . . ?
N1 Cu1 Fe1' 146.26(16) . . ?
C9 Cu1 Fe1' 82.0(2) . . ?
C1 Cu1 Fe1' 45.07(18) . . ?
C4 Cu1 Fe1' 104.66(18) . . ?
N1 Cu1 Fe3 149.28(11) . . ?
C9 Cu1 Fe3 42.34(13) . . ?
C1 Cu1 Fe3 87.44(14) . . ?
C4 Cu1 Fe3 103.95(13) . . ?
Fe1 Cu1 Fe3 62.66(2) . . ?
Fe2 Cu1 Fe3 62.26(2) . . ?
N1 Cu1 Fe3' 147.64(17) . . ?
C9 Cu1 Fe3' 49.6(2) . . ?
C1 Cu1 Fe3' 106.99(19) . . ?
C4 Cu1 Fe3' 81.49(19) . . ?
Fe1' Cu1 Fe3' 61.99(18) . . ?
N1 Cu1 Fe2' 135.76(17) . . ?
C9 Cu1 Fe2' 110.6(2) . . ?
C1 Cu1 Fe2' 85.17(18) . . ?
C4 Cu1 Fe2' 42.52(17) . . ?
Fe1' Cu1 Fe2' 62.17(18) . . ?
Fe3' Cu1 Fe2' 61.11(19) . . ?
N5 Cu2 N3 116.99(14) . . ?
N5 Cu2 N2 110.43(14) . . ?
N3 Cu2 N2 111.74(14) . . ?
N5 Cu2 S1 108.51(11) . 3_576 ?
N3 Cu2 S1 104.81(11) . 3_576 ?
N2 Cu2 S1 103.23(10) . 3_576 ?
N4 Cu3 N6 115.32(14) 1_544 . ?
N4 Cu3 N7 107.45(14) 1_544 . ?
N6 Cu3 N7 110.82(14) . . ?
N4 Cu3 S2 105.85(10) 1_544 3_665 ?
N6 Cu3 S2 106.55(11) . 3_665 ?
N7 Cu3 S2 110.74(10) . 3_665 ?
N8 Cu4 C18 107.41(17) . . ?
N8 Cu4 C10 101.20(15) . . ?
C18 Cu4 C10 105.30(18) . . ?
N8 Cu4 C13 101.24(15) . . ?
C18 Cu4 C13 143.18(18) . . ?
C10 Cu4 C13 90.99(15) . . ?
N8 Cu4 Fe5 136.37(11) . . ?
C18 Cu4 Fe5 101.06(15) . . ?
C10 Cu4 Fe5 102.32(12) . . ?
C13 Cu4 Fe5 42.50(11) . . ?
N8 Cu4 Fe6 150.47(10) . . ?
C18 Cu4 Fe6 43.15(13) . . ?
C10 Cu4 Fe6 91.61(12) . . ?
C13 Cu4 Fe6 105.06(11) . . ?
Fe5 Cu4 Fe6 64.05(2) . . ?
N8 Cu4 Fe4 141.11(10) . . ?
C18 Cu4 Fe4 97.25(13) . . ?
C10 Cu4 Fe4 42.17(11) . . ?
C13 Cu4 Fe4 72.86(11) . . ?
Fe5 Cu4 Fe4 63.10(2) . . ?
Fe6 Cu4 Fe4 61.63(2) . . ?
C1 Fe1 C2 94.0(2) . . ?
C1 Fe1 C3 99.0(3) . . ?
C2 Fe1 C3 102.1(2) . . ?
C1 Fe1 S1 150.62(19) . . ?
C2 Fe1 S1 92.33(14) . . ?
C3 Fe1 S1 107.64(18) . . ?
C1 Fe1 Cu1 61.85(16) . . ?
C2 Fe1 Cu1 147.72(14) . . ?
C3 Fe1 Cu1 102.67(15) . . ?
S1 Fe1 Cu1 99.52(4) . . ?
C1 Fe1 Fe2 119.74(17) . . ?
C2 Fe1 Fe2 144.34(14) . . ?
C3 Fe1 Fe2 84.66(17) . . ?
S1 Fe1 Fe2 52.76(3) . . ?
Cu1 Fe1 Fe2 58.78(2) . . ?
C1 Fe1 Fe3 97.64(18) . . ?
C2 Fe1 Fe3 107.86(14) . . ?
C3 Fe1 Fe3 144.41(17) . . ?
S1 Fe1 Fe3 53.22(3) . . ?
Cu1 Fe1 Fe3 59.13(2) . . ?
Fe2 Fe1 Fe3 59.78(3) . . ?
C6 Fe2 C4 106.2(4) . . ?
C6 Fe2 C5 98.6(5) . . ?
C4 Fe2 C5 87.6(3) . . ?
C6 Fe2 S1 102.6(3) . . ?
C4 Fe2 S1 150.64(18) . . ?
C5 Fe2 S1 94.2(2) . . ?
C6 Fe2 Cu1 114.0(4) . . ?
C4 Fe2 Cu1 63.05(15) . . ?
C5 Fe2 Cu1 140.5(3) . . ?
S1 Fe2 Cu1 99.54(4) . . ?
C6 Fe2 Fe3 88.0(3) . . ?
C4 Fe2 Fe3 121.18(15) . . ?
C5 Fe2 Fe3 147.6(2) . . ?
S1 Fe2 Fe3 53.48(3) . . ?
Cu1 Fe2 Fe3 59.18(2) . . ?
C6 Fe2 Fe1 147.1(3) . . ?
C4 Fe2 Fe1 98.05(17) . . ?
C5 Fe2 Fe1 104.4(3) . . ?
S1 Fe2 Fe1 53.12(3) . . ?
Cu1 Fe2 Fe1 58.46(2) . . ?
Fe3 Fe2 Fe1 60.20(2) . . ?
C7 Fe3 C9 93.5(3) . . ?
C7 Fe3 C8 100.8(2) . . ?
C9 Fe3 C8 98.0(3) . . ?
C7 Fe3 S1 95.94(18) . . ?
C9 Fe3 S1 154.8(2) . . ?
C8 Fe3 S1 103.05(15) . . ?
C7 Fe3 Cu1 141.12(18) . . ?
C9 Fe3 Cu1 60.70(17) . . ?
C8 Fe3 Cu1 110.67(17) . . ?
S1 Fe3 Cu1 98.52(4) . . ?
C7 Fe3 Fe2 105.27(17) . . ?
C9 Fe3 Fe2 102.2(2) . . ?
C8 Fe3 Fe2 145.74(17) . . ?
S1 Fe3 Fe2 52.79(3) . . ?
Cu1 Fe3 Fe2 58.57(2) . . ?
C7 Fe3 Fe1 148.76(18) . . ?
C9 Fe3 Fe1 115.81(18) . . ?
C8 Fe3 Fe1 86.31(17) . . ?
S1 Fe3 Fe1 52.89(3) . . ?
Cu1 Fe3 Fe1 58.21(2) . . ?
Fe2 Fe3 Fe1 60.02(3) . . ?
C2 Fe1' C1 89.6(3) . . ?
C2 Fe1' S1 94.7(3) . . ?
C1 Fe1' S1 146.4(4) . . ?
C2 Fe1' C8 109.4(3) . . ?
C1 Fe1' C8 114.5(4) . . ?
S1 Fe1' C8 95.4(3) . . ?
C2 Fe1' Cu1 144.8(3) . . ?
C1 Fe1' Cu1 60.4(2) . . ?
S1 Fe1' Cu1 101.1(2) . . ?
C8 Fe1' Cu1 100.2(3) . . ?
C2 Fe1' Fe3' 146.9(3) . . ?
C1 Fe1' Fe3' 119.8(3) . . ?
S1 Fe1' Fe3' 52.52(18) . . ?
C8 Fe1' Fe3' 73.8(3) . . ?
Cu1 Fe1' Fe3' 59.52(18) . . ?
C2 Fe1' Fe2' 107.8(3) . . ?
C1 Fe1' Fe2' 92.8(3) . . ?
S1 Fe1' Fe2' 54.24(19) . . ?
C8 Fe1' Fe2' 133.3(3) . . ?
Cu1 Fe1' Fe2' 60.05(18) . . ?
Fe3' Fe1' Fe2' 59.6(2) . . ?
C4 Fe2' C3 112.1(4) . . ?
C4 Fe2' S1 142.2(4) . . ?
C3 Fe2' S1 97.9(3) . . ?
C4 Fe2' Cu1 60.9(2) . . ?
C3 Fe2' Cu1 93.2(3) . . ?
S1 Fe2' Cu1 96.1(2) . . ?
C4 Fe2' Fe3' 90.7(3) . . ?
C3 Fe2' Fe3' 129.9(3) . . ?
S1 Fe2' Fe3' 51.72(18) . . ?
Cu1 Fe2' Fe3' 58.81(18) . . ?
C4 Fe2' Fe1' 118.7(3) . . ?
C3 Fe2' Fe1' 70.3(3) . . ?
S1 Fe2' Fe1' 50.20(17) . . ?
Cu1 Fe2' Fe1' 57.78(17) . . ?
Fe3' Fe2' Fe1' 59.7(2) . . ?
C7 Fe3' C9 84.3(3) . . ?
C7 Fe3' S1 97.8(3) . . ?
C9 Fe3' S1 133.8(3) . . ?
C7 Fe3' Cu1 139.6(4) . . ?
C9 Fe3' Cu1 57.8(2) . . ?
S1 Fe3' Cu1 99.1(2) . . ?
C7 Fe3' Fe2' 151.7(4) . . ?
C9 Fe3' Fe2' 117.8(3) . . ?
S1 Fe3' Fe2' 54.41(18) . . ?
Cu1 Fe3' Fe2' 60.07(18) . . ?
C7 Fe3' Fe1' 108.2(3) . . ?
C9 Fe3' Fe1' 84.2(3) . . ?
S1 Fe3' Fe1' 51.10(18) . . ?
Cu1 Fe3' Fe1' 58.49(17) . . ?
Fe2' Fe3' Fe1' 60.7(2) . . ?
C12 Fe4 C11 97.0(2) . . ?
C12 Fe4 C10 96.2(2) . . ?
C11 Fe4 C10 95.5(2) . . ?
C12 Fe4 S2 105.48(14) . . ?
C11 Fe4 S2 96.05(14) . . ?
C10 Fe4 S2 153.87(14) . . ?
C12 Fe4 Cu4 118.39(15) . . ?
C11 Fe4 Cu4 137.41(14) . . ?
C10 Fe4 Cu4 59.90(14) . . ?
S2 Fe4 Cu4 96.36(4) . . ?
C12 Fe4 Fe6 153.70(15) . . ?
C11 Fe4 Fe6 100.10(13) . . ?
C10 Fe4 Fe6 101.81(14) . . ?
S2 Fe4 Fe6 53.04(3) . . ?
Cu4 Fe4 Fe6 57.86(2) . . ?
C12 Fe4 Fe5 95.36(15) . . ?
C11 Fe4 Fe5 148.26(14) . . ?
C10 Fe4 Fe5 112.04(14) . . ?
S2 Fe4 Fe5 52.40(3) . . ?
Cu4 Fe4 Fe5 55.89(2) . . ?
Fe6 Fe4 Fe5 60.19(2) . . ?
C14 Fe5 C13 94.9(2) . . ?
C14 Fe5 C15 96.8(3) . . ?
C13 Fe5 C15 102.4(2) . . ?
C14 Fe5 S2 97.81(19) . . ?
C13 Fe5 S2 130.57(14) . . ?
C15 Fe5 S2 123.01(19) . . ?
C14 Fe5 Cu4 159.79(18) . . ?
C13 Fe5 Cu4 66.93(14) . . ?
C15 Fe5 Cu4 79.4(2) . . ?
S2 Fe5 Cu4 100.88(4) . . ?
C14 Fe5 Fe6 140.47(17) . . ?
C13 Fe5 Fe6 123.88(13) . . ?
C15 Fe5 Fe6 82.93(18) . . ?
S2 Fe5 Fe6 52.82(3) . . ?
Cu4 Fe5 Fe6 59.23(2) . . ?
C14 Fe5 Fe4 127.7(2) . . ?
C13 Fe5 Fe4 82.08(14) . . ?
C15 Fe5 Fe4 134.97(19) . . ?
S2 Fe5 Fe4 52.84(3) . . ?
Cu4 Fe5 Fe4 61.02(2) . . ?
Fe6 Fe5 Fe4 59.49(2) . . ?
C16 Fe6 C18 94.1(3) . . ?
C16 Fe6 C17 100.1(2) . . ?
C18 Fe6 C17 94.6(2) . . ?
C16 Fe6 S2 99.88(18) . . ?
C18 Fe6 S2 158.21(16) . . ?
C17 Fe6 S2 99.19(14) . . ?
C16 Fe6 Cu4 127.08(18) . . ?
C18 Fe6 Cu4 59.70(15) . . ?
C17 Fe6 Cu4 125.06(14) . . ?
S2 Fe6 Cu4 98.51(4) . . ?
C16 Fe6 Fe4 152.25(18) . . ?
C18 Fe6 Fe4 110.01(17) . . ?
C17 Fe6 Fe4 91.58(14) . . ?
S2 Fe6 Fe4 53.13(3) . . ?
Cu4 Fe6 Fe4 60.51(2) . . ?
C16 Fe6 Fe5 99.69(17) . . ?
C18 Fe6 Fe5 108.85(16) . . ?
C17 Fe6 Fe5 147.89(14) . . ?
S2 Fe6 Fe5 52.48(3) . . ?
Cu4 Fe6 Fe5 56.72(2) . . ?
Fe4 Fe6 Fe5 60.32(2) . . ?
C23 N1 C19 115.6(4) . . ?
C23 N1 Cu1 125.0(3) . . ?
C19 N1 Cu1 119.2(3) . . ?
C29 N2 C28 116.2(4) . . ?
C29 N2 Cu2 122.0(3) . . ?
C28 N2 Cu2 119.8(3) . . ?
C31 N3 C35 116.6(4) . . ?
C31 N3 Cu2 121.7(3) . . ?
C35 N3 Cu2 119.3(3) . . ?
C40 N4 C41 117.0(4) . . ?
C40 N4 Cu3 122.6(3) . 1_566 ?
C41 N4 Cu3 119.5(3) . 1_566 ?
C43 N5 C47 115.7(4) . . ?
C43 N5 Cu2 119.9(3) . . ?
C47 N5 Cu2 123.9(3) . . ?
C52 N6 C53 116.4(4) . . ?
C52 N6 Cu3 121.7(3) . . ?
C53 N6 Cu3 119.8(3) . . ?
C55 N7 C59 115.7(4) . . ?
C55 N7 Cu3 121.5(3) . . ?
C59 N7 Cu3 121.9(3) . . ?
C64 N8 C65 116.6(4) . . ?
C64 N8 Cu4 123.5(3) . . ?
C65 N8 Cu4 119.9(3) . . ?
Fe1' S1 Fe3' 76.4(2) . . ?
Fe2 S1 Fe1 74.12(4) . . ?
Fe2 S1 Fe3 73.73(4) . . ?
Fe1 S1 Fe3 73.89(4) . . ?
Fe1' S1 Fe2' 75.6(2) . . ?
Fe3' S1 Fe2' 73.9(2) . . ?
Fe1' S1 Cu2 130.72(16) . 3_576 ?
Fe3' S1 Cu2 141.18(16) . 3_576 ?
Fe2 S1 Cu2 139.51(5) . 3_576 ?
Fe1 S1 Cu2 129.87(5) . 3_576 ?
Fe3 S1 Cu2 138.21(5) . 3_576 ?
Fe2' S1 Cu2 133.22(16) . 3_576 ?
Fe5 S2 Fe6 74.69(4) . . ?
Fe5 S2 Fe4 74.76(4) . . ?
Fe6 S2 Fe4 73.83(4) . . ?
Fe5 S2 Cu3 142.96(5) . 3_665 ?
Fe6 S2 Cu3 133.20(5) . 3_665 ?
Fe4 S2 Cu3 130.09(5) . 3_665 ?
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
C1 O1 1.173(6) . ?
C1 Fe1 1.750(5) . ?
C1 Fe1' 1.872(8) . ?
C1 Cu1 2.298(5) . ?
C2 O2 1.149(5) . ?
C2 Fe1 1.775(5) . ?
C2 Fe1' 1.786(7) . ?
C3 O3 1.147(6) . ?
C3 Fe1 1.788(5) . ?
C3 Fe2' 2.039(8) . ?
C4 O4 1.150(6) . ?
C4 Fe2 1.775(5) . ?
C4 Fe2' 1.814(7) . ?
C4 Cu1 2.346(5) . ?
C5 O5 1.137(9) . ?
C5 Fe2 1.807(8) . ?
C6 O6 1.116(10) . ?
C6 Fe2 1.759(10) . ?
C5' O5' 1.16(2) . ?
C6' O6' 1.17(2) . ?
C7 O7 1.150(6) . ?
C7 Fe3' 1.757(8) . ?
C7 Fe3 1.762(5) . ?
C8 O8 1.119(6) . ?
C8 Fe3 1.794(5) . ?
C8 Fe1' 2.132(8) . ?
C9 O9 1.165(6) . ?
C9 Fe3 1.765(5) . ?
C9 Fe3' 2.055(8) . ?
C9 Cu1 2.285(5) . ?
C10 O10 1.152(5) . ?
C10 Fe4 1.790(5) . ?
C10 Cu4 2.307(4) . ?
C11 O11 1.151(5) . ?
C11 Fe4 1.774(5) . ?
C12 O12 1.156(5) . ?
C12 Fe4 1.771(5) . ?
C13 O13 1.169(5) . ?
C13 Fe5 1.768(4) . ?
C13 Cu4 2.407(4) . ?
C14 O14 1.153(6) . ?
C14 Fe5 1.749(5) . ?
C15 O15 1.160(6) . ?
C15 Fe5 1.772(6) . ?
C16 O16 1.147(6) . ?
C16 Fe6 1.779(5) . ?
C17 O17 1.140(5) . ?
C17 Fe6 1.783(5) . ?
C18 O18 1.158(6) . ?
C18 Fe6 1.779(5) . ?
C18 Cu4 2.246(5) . ?
C19 N1 1.340(6) . ?
C19 C20 1.375(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.362(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(8) . ?
C21 C24 1.534(7) . ?
C22 C23 1.393(7) . ?
C22 H22 0.9500 . ?
C23 N1 1.332(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.408(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.360(7) . ?
C26 C30 1.392(7) . ?
C27 C28 1.352(7) . ?
C27 H27 0.9500 . ?
C28 N2 1.353(6) . ?
C28 H28 0.9500 . ?
C29 N2 1.334(5) . ?
C29 C30 1.394(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 N3 1.335(6) . ?
C31 C32 1.382(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(6) . ?
C33 C36 1.507(6) . ?
C34 C35 1.375(6) . ?
C34 H34 0.9500 . ?
C35 N3 1.340(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.529(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.505(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.373(6) . ?
C38 C42 1.387(6) . ?
C39 C40 1.378(6) . ?
C39 H39 0.9500 . ?
C40 N4 1.317(5) . ?
C40 H40 0.9500 . ?
C41 N4 1.342(6) . ?
C41 C42 1.370(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 N5 1.329(6) . ?
C43 C44 1.375(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(7) . ?
C45 C48 1.512(6) . ?
C46 C47 1.378(6) . ?
C46 H46 0.9500 . ?
C47 N5 1.336(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.514(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.507(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.358(7) . ?
C50 C54 1.369(7) . ?
C51 C52 1.382(7) . ?
C51 H51 0.9500 . ?
C52 N6 1.322(6) . ?
C52 H52 0.9500 . ?
C53 N6 1.326(6) . ?
C53 C54 1.375(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 N7 1.337(6) . ?
C55 C56 1.373(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.369(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(6) . ?
C57 C60 1.511(6) . ?
C58 C59 1.390(6) . ?
C58 H58 0.9500 . ?
C59 N7 1.337(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.522(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.512(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C66 1.381(6) . ?
C62 C63 1.388(6) . ?
C63 C64 1.386(6) . ?
C63 H63 0.9500 . ?
C64 N8 1.338(5) . ?
C64 H64 0.9500 . ?
C65 N8 1.340(5) . ?
C65 C66 1.380(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
Cu1 N1 1.997(4) . ?
Cu1 Fe1 2.5278(8) . ?
Cu1 Fe2 2.5364(9) . ?
Cu1 Fe1' 2.548(6) . ?
Cu1 Fe3 2.5527(9) . ?
Cu1 Fe3' 2.576(6) . ?
Cu1 Fe2' 2.610(6) . ?
Cu2 N5 2.022(3) . ?
Cu2 N3 2.029(4) . ?
Cu2 N2 2.043(3) . ?
Cu2 S1 2.3434(11) 3_576 ?
Cu3 N4 2.027(3) 1_544 ?
Cu3 N6 2.030(3) . ?
Cu3 N7 2.046(4) . ?
Cu3 S2 2.2817(11) 3_665 ?
Cu4 N8 1.985(4) . ?
Cu4 Fe5 2.4676(8) . ?
Cu4 Fe6 2.5362(8) . ?
Cu4 Fe4 2.6072(8) . ?
Fe1 S1 2.1931(12) . ?
Fe1 Fe2 2.6371(9) . ?
Fe1 Fe3 2.6418(9) . ?
Fe2 S1 2.1827(12) . ?
Fe2 Fe3 2.6309(9) . ?
Fe3 S1 2.2024(12) . ?
Fe1' S1 2.113(6) . ?
Fe1' Fe3' 2.639(8) . ?
Fe1' Fe2' 2.664(8) . ?
Fe2' S1 2.232(6) . ?
Fe2' Fe3' 2.637(8) . ?
Fe3' S1 2.155(6) . ?
Fe4 S2 2.1952(11) . ?
Fe4 Fe6 2.6356(8) . ?
Fe4 Fe5 2.6579(8) . ?
Fe5 S2 2.1826(12) . ?
Fe5 Fe6 2.6542(8) . ?
Fe6 S2 2.1926(12) . ?
N4 Cu3 2.027(3) 1_566 ?
S1 Cu2 2.3435(11) 3_576 ?
S2 Cu3 2.2818(11) 3_665 ?
