#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:40:14 +0300 (Sun, 05 May 2024) $
#$Revision: 291611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715519.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_7715519
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         'C90 H60 Cu4 Fe6 N12 O18 S2'
_chemical_formula_sum            'C90 H60 Cu4 Fe6 N12 O18 S2'
_chemical_formula_weight         2250.88
_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   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                102.2990(10)
_cell_angle_beta                 91.3490(10)
_cell_angle_gamma                107.8670(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7021(4)
_cell_length_b                   12.1401(4)
_cell_length_c                   19.7195(7)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.076
_cell_measurement_theta_min      2.267
_cell_volume                     2593.21(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0404
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70646
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.143
_diffrn_reflns_theta_max         25.143
_diffrn_reflns_theta_min         2.208
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_T_max  0.8468
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9229
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0227P)²+3.0714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7909
_reflns_number_total             9229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00254g2.cif
_cod_data_source_block           1-bpee-2D-2
_cod_depositor_comments
'Adding full bibliography for 7715517--7715522.cif.'
_cod_original_cell_volume        2593.21(15)
_cod_database_code               7715519
_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   0.663
_shelx_estimated_absorpt_t_max   0.847
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
C1 C 0.2907(2) 0.1386(3) 0.16644(15) 0.0370(7) Uani 1 1 d . . . . .
C2 C 0.3457(3) -0.0586(3) 0.10311(15) 0.0404(7) Uani 1 1 d . . . . .
C3 C 0.1458(3) -0.0729(3) 0.17279(15) 0.0376(7) Uani 1 1 d . . . . .
C4 C 0.3669(3) -0.2278(2) 0.19124(15) 0.0367(6) Uani 1 1 d . . . . .
C5 C 0.2137(3) -0.1763(3) 0.28535(14) 0.0363(6) Uani 1 1 d . . . . .
C6 C 0.4293(2) -0.1586(2) 0.33160(15) 0.0367(6) Uani 1 1 d . . . . .
C7 C 0.1717(3) 0.0551(3) 0.31839(18) 0.0576(9) Uani 1 1 d . . . . .
C8 C 0.3673(3) 0.0770(3) 0.40241(16) 0.0410(7) Uani 1 1 d . . . . .
C9 C 0.3699(3) 0.2430(3) 0.33109(16) 0.0449(7) Uani 1 1 d . . . . .
C10 C 0.7048(2) 0.3405(2) 0.36781(13) 0.0296(6) Uani 1 1 d . . . . .
H10 H 0.6350 0.2832 0.3775 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7725(2) 0.4298(2) 0.42256(14) 0.0342(6) Uani 1 1 d . . . . .
H11 H 0.7488 0.4327 0.4685 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8748(2) 0.5153(2) 0.41076(14) 0.0314(6) Uani 1 1 d . . . . .
C13 C 0.9022(3) 0.5071(2) 0.34171(15) 0.0392(7) Uani 1 1 d . . . . .
H13 H 0.9704 0.5644 0.3305 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8296(3) 0.4153(2) 0.28997(15) 0.0388(7) Uani 1 1 d . . . . .
H14 H 0.8494 0.4118 0.2433 0.047 Uiso 1 1 calc R U . . .
C15 C 0.9498(3) 0.6077(2) 0.46968(14) 0.0362(6) Uani 1 1 d . . . . .
H15 H 0.9206 0.6097 0.5143 0.043 Uiso 1 1 calc R U . . .
C16 C 1.0530(3) 0.6873(2) 0.46613(15) 0.0380(7) Uani 1 1 d . . . . .
H16 H 1.0806 0.6873 0.4212 0.046 Uiso 1 1 calc R U . . .
C17 C 1.1303(2) 0.7766(2) 0.52518(14) 0.0329(6) Uani 1 1 d . . . . .
C18 C 1.0926(2) 0.8023(2) 0.59150(14) 0.0335(6) Uani 1 1 d . . . . .
H18 H 1.0122 0.7640 0.6001 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8271(2) 0.1163(2) 0.35539(14) 0.0320(6) Uani 1 1 d . . . . .
H19 H 0.8548 0.0998 0.3106 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6777(3) 0.0812(2) 0.42742(14) 0.0367(6) Uani 1 1 d . . . . .
H20 H 0.5976 0.0397 0.4349 0.044 Uiso 1 1 calc R U . . .
C21 C 1.2475(3) 0.8388(3) 0.51630(15) 0.0400(7) Uani 1 1 d . . . . .
H21 H 1.2766 0.8265 0.4717 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6788(3) -0.2055(2) 0.16764(15) 0.0388(7) Uani 1 1 d . . . . .
H22 H 0.6290 -0.1888 0.1351 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7455(3) -0.2801(3) 0.14249(16) 0.0412(7) Uani 1 1 d . . . . .
H23 H 0.7429 -0.3111 0.0938 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8157(2) -0.3086(2) 0.18910(16) 0.0383(7) Uani 1 1 d . . . . .
C25 C 0.8175(3) -0.2592(3) 0.25835(17) 0.0486(8) Uani 1 1 d . . . . .
H25 H 0.8652 -0.2761 0.2919 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7503(3) -0.1847(3) 0.27944(17) 0.0460(8) Uani 1 1 d . . . . .
H26 H 0.7529 -0.1518 0.3279 0.055 Uiso 1 1 calc R U . . .
C27 C 0.8910(3) -0.3862(3) 0.16639(16) 0.0430(7) Uani 1 1 d . . . . .
H27 H 0.9590 -0.3766 0.1971 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8718(3) -0.4664(3) 0.10790(17) 0.0458(7) Uani 1 1 d . . . . .
H28 H 0.8021 -0.4786 0.0779 0.055 Uiso 1 1 calc R U . . .
C29 C 0.9501(3) -0.5398(3) 0.08456(16) 0.0424(7) Uani 1 1 d . . . . .
C30 C 0.9089(3) -0.6386(3) 0.03013(17) 0.0483(8) Uani 1 1 d . . . . .
H30 H 0.8288 -0.6624 0.0089 0.058 Uiso 1 1 calc R U . . .
C31 C 0.9848(3) -0.7025(3) 0.00674(17) 0.0541(9) Uani 1 1 d . . . . .
H31 H 0.9535 -0.7705 -0.0307 0.065 Uiso 1 1 calc R U . . .
C32 C 1.1384(3) -0.5816(3) 0.0850(2) 0.0610(10) Uani 1 1 d . . . . .
H32 H 1.2190 -0.5605 0.1050 0.073 Uiso 1 1 calc R U . . .
C33 C 1.0685(3) -0.5111(3) 0.11245(19) 0.0554(9) Uani 1 1 d . . . . .
H33 H 1.1017 -0.4437 0.1500 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5587(2) 0.3899(2) 0.18681(13) 0.0301(6) Uani 1 1 d . . . . .
H34 H 0.5638 0.4145 0.2362 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5265(2) 0.4588(2) 0.14763(13) 0.0293(6) Uani 1 1 d . . . . .
H35 H 0.5086 0.5281 0.1701 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5200(2) 0.4273(2) 0.07536(13) 0.0276(5) Uani 1 1 d . . . . .
C37 C 0.4917(2) 0.5035(2) 0.03361(13) 0.0314(6) Uani 1 1 d . . . . .
H37 H 0.4590 0.5627 0.0563 0.038 Uiso 1 1 calc R U . . .
C38 C 0.5441(3) 0.3224(2) 0.04648(13) 0.0353(6) Uani 1 1 d . . . . .
H38 H 0.5397 0.2955 -0.0027 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5741(3) 0.2579(2) 0.08935(13) 0.0348(6) Uani 1 1 d . . . . .
H39 H 0.5893 0.1863 0.0683 0.042 Uiso 1 1 calc R U . . .
C40 C 0.8666(3) 0.1554(3) 0.17150(17) 0.0456(8) Uani 1 1 d . . . . .
H40 H 0.9046 0.2135 0.2127 0.055 Uiso 1 1 calc R U . . .
C41 C 0.9385(3) 0.1137(4) 0.1239(2) 0.0611(10) Uani 1 1 d . . . . .
H41 H 1.0239 0.1428 0.1331 0.073 Uiso 1 1 calc R U . . .
C42 C 0.8851(4) 0.0290(4) 0.0627(2) 0.0735(9) Uani 1 1 d . . . . .
C43 C 0.9510(4) -0.0191(4) 0.0064(2) 0.0735(9) Uani 1 1 d . . . . .
H43 H 0.9054 -0.0928 -0.0237 0.088 Uiso 1 1 calc R U . . .
C44 C 0.7623(4) -0.0116(3) 0.05399(17) 0.0578(10) Uani 1 1 d . . . . .
H44 H 0.7219 -0.0711 0.0138 0.069 Uiso 1 1 calc R U . . .
C45 C 0.6968(3) 0.0328(3) 0.10282(15) 0.0433(7) Uani 1 1 d . . . . .
H45 H 0.6113 0.0026 0.0949 0.052 Uiso 1 1 calc R U . . .
Cu1 Cu 0.63889(3) 0.19217(3) 0.22125(2) 0.02518(8) Uani 1 1 d . U . . .
Cu2 Cu 0.59403(3) -0.04023(3) 0.27593(2) 0.02981(8) Uani 1 1 d . . . . .
Fe1 Fe 0.30319(3) 0.00518(3) 0.18339(2) 0.02670(9) Uani 1 1 d . . . . .
Fe2 Fe 0.36169(3) -0.11642(3) 0.26413(2) 0.02503(9) Uani 1 1 d . . . . .
Fe3 Fe 0.32982(3) 0.08659(3) 0.31709(2) 0.02987(9) Uani 1 1 d . . . . .
N1 N 0.73237(19) 0.33053(18) 0.30184(11) 0.0286(5) Uani 1 1 d . . . . .
N2 N 0.71216(19) 0.05916(19) 0.36329(11) 0.0298(5) Uani 1 1 d . . . . .
N3 N 0.68125(19) -0.15623(19) 0.23512(12) 0.0331(5) Uani 1 1 d . . . . .
N4 N 1.0981(3) -0.6766(3) 0.03241(15) 0.0559(7) Uani 1 1 d . . . . .
N5 N 0.58327(19) 0.29008(18) 0.15900(10) 0.0272(5) Uani 1 1 d . . . . .
N6 N 0.7461(2) 0.1166(2) 0.16125(11) 0.0331(5) Uani 1 1 d . . . . .
O1 O 0.2777(2) 0.2236(2) 0.15463(14) 0.0589(6) Uani 1 1 d . . . . .
O2 O 0.3761(3) -0.0991(3) 0.05102(12) 0.0724(8) Uani 1 1 d . . . . .
O3 O 0.0431(2) -0.1208(2) 0.16396(13) 0.0614(7) Uani 1 1 d . . . . .
O4 O 0.3679(2) -0.3039(2) 0.14482(12) 0.0608(7) Uani 1 1 d . . . . .
O5 O 0.11949(19) -0.2253(2) 0.29980(12) 0.0572(6) Uani 1 1 d . . . . .
O6 O 0.4610(2) -0.1949(2) 0.37565(13) 0.0643(7) Uani 1 1 d . . . . .
O7 O 0.0701(2) 0.0397(3) 0.32105(18) 0.1016(12) Uani 1 1 d . . . . .
O8 O 0.3903(3) 0.0719(2) 0.45847(12) 0.0666(7) Uani 1 1 d . . . . .
O9 O 0.4019(3) 0.3455(2) 0.34140(15) 0.0766(8) Uani 1 1 d . . . . .
S1 S 0.47242(5) 0.06369(5) 0.25100(3) 0.02219(12) Uani 1 1 d . U . . .
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 177.2(2) . . ?
O2 C2 Fe1 178.5(3) . . ?
O3 C3 Fe1 177.1(3) . . ?
O4 C4 Fe2 177.4(3) . . ?
O5 C5 Fe2 173.3(3) . . ?
O6 C6 Fe2 172.5(3) . . ?
O6 C6 Cu2 114.4(2) . . ?
Fe2 C6 Cu2 72.90(10) . . ?
O7 C7 Fe3 176.9(3) . . ?
O8 C8 Fe3 178.7(3) . . ?
O9 C9 Fe3 176.5(3) . . ?
N1 C10 C11 123.3(3) . . ?
N1 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 116.7(2) . . ?
C11 C12 C15 120.1(2) . . ?
C13 C12 C15 123.1(3) . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
N1 C14 C13 123.7(3) . . ?
N1 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C16 C15 C12 126.0(3) . . ?
C16 C15 H15 117.0 . . ?
C12 C15 H15 117.0 . . ?
C15 C16 C17 126.1(3) . . ?
C15 C16 H16 117.0 . . ?
C17 C16 H16 117.0 . . ?
C21 C17 C18 116.8(2) . . ?
C21 C17 C16 119.7(3) . . ?
C18 C17 C16 123.4(3) . . ?
C19 C18 C17 119.5(3) 2_766 . ?
C19 C18 H18 120.2 2_766 . ?
C17 C18 H18 120.2 . . ?
N2 C19 C18 123.7(3) . 2_766 ?
N2 C19 H19 118.1 . . ?
C18 C19 H19 118.1 2_766 . ?
N2 C20 C21 123.5(3) . 2_766 ?
N2 C20 H20 118.3 . . ?
C21 C20 H20 118.3 2_766 . ?
C17 C21 C20 119.9(3) . 2_766 ?
C17 C21 H21 120.1 . . ?
C20 C21 H21 120.1 2_766 . ?
N3 C22 C23 123.3(3) . . ?
N3 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 117.5(3) . . ?
C25 C24 C27 119.8(3) . . ?
C23 C24 C27 122.7(3) . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N3 C26 C25 123.5(3) . . ?
N3 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C28 C27 C24 125.6(3) . . ?
C28 C27 H27 117.2 . . ?
C24 C27 H27 117.2 . . ?
C27 C28 C29 125.2(3) . . ?
C27 C28 H28 117.4 . . ?
C29 C28 H28 117.4 . . ?
C30 C29 C33 116.5(3) . . ?
C30 C29 C28 120.1(3) . . ?
C33 C29 C28 123.2(3) . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
N4 C31 C30 125.1(3) . . ?
N4 C31 H31 117.5 . . ?
C30 C31 H31 117.5 . . ?
N4 C32 C33 123.4(3) . . ?
N4 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C29 C33 C32 119.7(3) . . ?
C29 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N5 C34 C35 123.4(2) . . ?
N5 C34 H34 118.3 . . ?
C35 C34 H34 118.3 . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C38 116.2(2) . . ?
C35 C36 C37 120.4(2) . . ?
C38 C36 C37 123.4(2) . . ?
C37 C37 C36 125.2(3) 2_665 . ?
C37 C37 H37 117.4 2_665 . ?
C36 C37 H37 117.4 . . ?
C39 C38 C36 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C36 C38 H38 120.1 . . ?
N5 C39 C38 123.8(2) . . ?
N5 C39 H39 118.1 . . ?
C38 C39 H39 118.1 . . ?
N6 C40 C41 122.4(3) . . ?
N6 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C44 C42 C41 116.8(3) . . ?
C44 C42 C43 117.8(4) . . ?
C41 C42 C43 125.4(4) . . ?
C43 C43 C42 130.0(7) 2_755 . ?
C43 C43 H43 115.0 2_755 . ?
C42 C43 H43 115.0 . . ?
C42 C44 C45 120.4(4) . . ?
C42 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
N6 C45 C44 123.9(3) . . ?
N6 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?
N6 Cu1 N1 113.65(9) . . ?
N6 Cu1 N5 103.81(8) . . ?
N1 Cu1 N5 98.52(8) . . ?
N6 Cu1 S1 115.78(7) . . ?
N1 Cu1 S1 114.32(6) . . ?
N5 Cu1 S1 108.50(6) . . ?
N3 Cu2 N2 100.22(9) . . ?
N3 Cu2 S1 145.13(7) . . ?
N2 Cu2 S1 109.29(6) . . ?
N3 Cu2 C6 103.81(9) . . ?
N2 Cu2 C6 100.11(9) . . ?
S1 Cu2 C6 89.18(7) . . ?
N3 Cu2 Fe2 117.91(6) . . ?
N2 Cu2 Fe2 128.89(6) . . ?
S1 Cu2 Fe2 54.702(18) . . ?
C6 Cu2 Fe2 41.15(7) . . ?
C2 Fe1 C1 100.92(14) . . ?
C2 Fe1 C3 100.38(14) . . ?
C1 Fe1 C3 96.11(13) . . ?
C2 Fe1 S1 101.90(9) . . ?
C1 Fe1 S1 103.79(9) . . ?
C3 Fe1 S1 146.53(9) . . ?
C2 Fe1 Fe3 154.50(9) . . ?
C1 Fe1 Fe3 93.31(9) . . ?
C3 Fe1 Fe3 99.01(9) . . ?
S1 Fe1 Fe3 53.760(19) . . ?
C2 Fe1 Fe2 101.05(10) . . ?
C1 Fe1 Fe2 152.36(9) . . ?
C3 Fe1 Fe2 96.22(9) . . ?
S1 Fe1 Fe2 55.118(19) . . ?
Fe3 Fe1 Fe2 60.340(14) . . ?
C5 Fe2 C4 100.94(13) . . ?
C5 Fe2 C6 94.37(13) . . ?
C4 Fe2 C6 100.72(14) . . ?
C5 Fe2 S1 134.10(10) . . ?
C4 Fe2 S1 110.18(9) . . ?
C6 Fe2 S1 111.34(9) . . ?
C5 Fe2 Cu2 159.67(9) . . ?
C4 Fe2 Cu2 88.33(9) . . ?
C6 Fe2 Cu2 65.95(9) . . ?
S1 Fe2 Cu2 55.886(18) . . ?
C5 Fe2 Fe1 94.51(9) . . ?
C4 Fe2 Fe1 91.10(10) . . ?
C6 Fe2 Fe1 163.59(9) . . ?
S1 Fe2 Fe1 53.247(19) . . ?
Cu2 Fe2 Fe1 103.452(16) . . ?
C5 Fe2 Fe3 83.67(10) . . ?
C4 Fe2 Fe3 150.68(10) . . ?
C6 Fe2 Fe3 107.83(10) . . ?
S1 Fe2 Fe3 53.016(19) . . ?
Cu2 Fe2 Fe3 97.137(16) . . ?
Fe1 Fe2 Fe3 59.592(14) . . ?
C8 Fe3 C9 98.95(14) . . ?
C8 Fe3 C7 99.72(16) . . ?
C9 Fe3 C7 97.87(16) . . ?
C8 Fe3 S1 109.91(10) . . ?
C9 Fe3 S1 97.28(10) . . ?
C7 Fe3 S1 143.98(11) . . ?
C8 Fe3 Fe1 151.36(10) . . ?
C9 Fe3 Fe1 106.14(10) . . ?
C7 Fe3 Fe1 90.43(11) . . ?
S1 Fe3 Fe1 53.923(19) . . ?
C8 Fe3 Fe2 91.34(10) . . ?
C9 Fe3 Fe2 152.32(10) . . ?
C7 Fe3 Fe2 105.66(11) . . ?
S1 Fe3 Fe2 55.041(19) . . ?
Fe1 Fe3 Fe2 60.068(14) . . ?
C10 N1 C14 116.6(2) . . ?
C10 N1 Cu1 123.58(17) . . ?
C14 N1 Cu1 119.81(18) . . ?
C20 N2 C19 116.5(2) . . ?
C20 N2 Cu2 123.57(18) . . ?
C19 N2 Cu2 119.52(17) . . ?
C22 N3 C26 116.4(2) . . ?
C22 N3 Cu2 125.96(19) . . ?
C26 N3 Cu2 117.62(19) . . ?
C31 N4 C32 115.9(3) . . ?
C34 N5 C39 116.5(2) . . ?
C34 N5 Cu1 121.80(17) . . ?
C39 N5 Cu1 121.67(17) . . ?
C40 N6 C45 116.5(3) . . ?
C40 N6 Cu1 123.6(2) . . ?
C45 N6 Cu1 119.37(19) . . ?
Fe3 S1 Fe1 72.32(2) . . ?
Fe3 S1 Fe2 71.94(2) . . ?
Fe1 S1 Fe2 71.63(2) . . ?
Fe3 S1 Cu1 133.66(3) . . ?
Fe1 S1 Cu1 119.12(3) . . ?
Fe2 S1 Cu1 153.16(3) . . ?
Fe3 S1 Cu2 120.81(3) . . ?
Fe1 S1 Cu2 130.56(3) . . ?
Fe2 S1 Cu2 69.41(2) . . ?
Cu1 S1 Cu2 87.06(2) . . ?
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 1.158(3) . ?
C1 Fe1 1.769(3) . ?
C2 O2 1.155(4) . ?
C2 Fe1 1.762(3) . ?
C3 O3 1.153(3) . ?
C3 Fe1 1.778(3) . ?
C4 O4 1.157(3) . ?
C4 Fe2 1.768(3) . ?
C5 O5 1.156(3) . ?
C5 Fe2 1.759(3) . ?
C6 O6 1.156(3) . ?
C6 Fe2 1.774(3) . ?
C6 Cu2 2.461(3) . ?
C7 O7 1.149(4) . ?
C7 Fe3 1.773(3) . ?
C8 O8 1.150(4) . ?
C8 Fe3 1.765(3) . ?
C9 O9 1.155(4) . ?
C9 Fe3 1.768(3) . ?
C10 N1 1.337(3) . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(4) . ?
C12 C15 1.474(4) . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 N1 1.344(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.309(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.470(4) . ?
C16 H16 0.9500 . ?
C17 C21 1.384(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.378(4) 2_766 ?
C18 H18 0.9500 . ?
C19 N2 1.341(3) . ?
C19 C18 1.378(4) 2_766 ?
C19 H19 0.9500 . ?
C20 N2 1.334(3) . ?
C20 C21 1.384(4) 2_766 ?
C20 H20 0.9500 . ?
C21 C20 1.384(4) 2_766 ?
C21 H21 0.9500 . ?
C22 N3 1.333(4) . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(4) . ?
C24 C27 1.489(4) . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 N3 1.342(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.305(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.480(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(4) . ?
C29 C33 1.389(5) . ?
C30 C31 1.375(5) . ?
C30 H30 0.9500 . ?
C31 N4 1.326(4) . ?
C31 H31 0.9500 . ?
C32 N4 1.327(4) . ?
C32 C33 1.396(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 N5 1.338(3) . ?
C34 C35 1.376(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C38 1.394(4) . ?
C36 C37 1.464(3) . ?
C37 C37 1.333(5) 2_665 ?
C37 H37 0.9500 . ?
C38 C39 1.374(4) . ?
C38 H38 0.9500 . ?
C39 N5 1.338(3) . ?
C39 H39 0.9500 . ?
C40 N6 1.338(4) . ?
C40 C41 1.394(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(6) . ?
C41 H41 0.9500 . ?
C42 C44 1.362(6) . ?
C42 C43 1.486(5) . ?
C43 C43 1.155(8) 2_755 ?
C43 H43 0.9500 . ?
C44 C45 1.368(4) . ?
C44 H44 0.9500 . ?
C45 N6 1.343(4) . ?
C45 H45 0.9500 . ?
Cu1 N6 2.032(2) . ?
Cu1 N1 2.049(2) . ?
Cu1 N5 2.098(2) . ?
Cu1 S1 2.2697(7) . ?
Cu2 N3 2.027(2) . ?
Cu2 N2 2.077(2) . ?
Cu2 S1 2.2785(7) . ?
Cu2 Fe2 2.5764(5) . ?
Fe1 S1 2.1938(7) . ?
Fe1 Fe3 2.5861(5) . ?
Fe1 Fe2 2.5986(5) . ?
Fe2 S1 2.2462(7) . ?
Fe2 Fe3 2.6057(5) . ?
Fe3 S1 2.1893(7) . ?
