#------------------------------------------------------------------------------
#$Date: 2023-12-04 17:52:46 +0200 (Mon, 04 Dec 2023) $
#$Revision: 288001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/15/7101521.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_7101521
loop_
_publ_author_name
'Nesterov, Dmytro S.'
'Kokozay, Volodymyr N.'
'Dyakonenko, Viktoriya V.'
'Shishkin, Oleg V.'
'Jezierska, Julia'
'Ozarowski, Andrew'
'Kirillov, Alexander M.'
'Kopylovich, Maximilian N.'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 An unprecedented heterotrimetallic Fe/Cu/Co core for mild and highly efficient
 catalytic oxidation of cycloalkanes by hydrogen peroxide
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   44
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4605
_journal_page_last               4607
_journal_paper_doi               10.1039/b608790f
_journal_year                    2006
_chemical_formula_moiety
'C30 H62 Co2 Cu2 Fe2 N10 O14 S4, 5(C H4 O), H2 O'
_chemical_formula_sum            'C35 H84 Co2 Cu2 Fe2 N10 O20 S4'
_chemical_formula_weight         1450.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.126(7)
_cell_angle_beta                 96.983(7)
_cell_angle_gamma                103.171(8)
_cell_formula_units_Z            1
_cell_length_a                   8.9464(8)
_cell_length_b                   10.8282(10)
_cell_length_c                   16.5375(14)
_cell_measurement_temperature    100(2)
_cell_volume                     1529.1(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'Xcalibur 3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13405
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         32.17
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.108
_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     427
_refine_ls_number_reflns         8775
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0779P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                5390
_reflns_number_total             8775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608790f.txt
_cod_database_code               7101521
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.60821(5) 0.61463(5) 0.06824(3) 0.02391(13) Uani 1 1 d . . .
Cu1 Cu 0.56371(6) 0.77182(6) 0.32872(3) 0.04527(16) Uani 1 1 d . . .
Co1 Co 0.73822(5) 0.62382(5) 0.24508(3) 0.02826(13) Uani 1 1 d . A .
S1 S 0.29106(16) 1.04865(12) 0.21124(11) 0.0673(4) Uani 1 1 d . A .
S2A S 0.13496(18) 0.5916(4) 0.45116(13) 0.0414(8) Uani 0.790(10) 1 d P A 1
S2B S 0.1187(8) 0.5095(18) 0.4312(5) 0.048(4) Uani 0.210(10) 1 d P A 2
O1 O 0.7154(3) 0.7382(2) 0.00736(16) 0.0294(6) Uani 1 1 d . A .
O2 O 0.3911(2) 0.5433(2) 0.00504(14) 0.0251(5) Uani 1 1 d . . .
O3 O 0.8033(3) 0.6124(2) 0.14105(15) 0.0259(5) Uani 1 1 d . . .
O4 O 0.7190(3) 0.7964(3) 0.25061(17) 0.0361(6) Uani 1 1 d . A .
O5 O 0.6729(3) 0.6389(3) 0.34966(16) 0.0402(7) Uani 1 1 d . A .
O6 O 0.5372(3) 0.5679(3) 0.17882(15) 0.0350(6) Uani 1 1 d . . .
N1 N 0.4980(3) 0.7710(3) 0.0976(2) 0.0342(7) Uani 1 1 d D . .
H1B H 0.4905 0.7793 0.1535 0.041 Uiso 0.464(8) 1 calc PR A 1
H1A H 0.5419 0.8177 0.1494 0.041 Uiso 0.536(8) 1 d PR A 2
N2 N 0.9550(3) 0.6944(3) 0.2927(2) 0.0337(7) Uani 1 1 d . . .
H2 H 0.9812 0.6476 0.3334 0.040 Uiso 1 1 calc R A .
N3 N 0.7261(4) 0.4454(3) 0.25311(19) 0.0366(8) Uani 1 1 d . . .
H3 H 0.8189 0.4267 0.2425 0.044 Uiso 1 1 calc R A .
N4 N 0.4639(4) 0.8968(4) 0.2842(3) 0.0507(10) Uani 1 1 d . A .
N5A N 0.3888(8) 0.7061(7) 0.3815(5) 0.0434(16) Uani 0.790(10) 1 d P A 1
N5B N 0.371(3) 0.645(2) 0.3687(17) 0.036(5) Uani 0.210(10) 1 d P A 2
C1 C 0.6833(4) 0.8578(3) 0.0139(3) 0.0425(11) Uani 1 1 d D . .
H1AA H 0.6189 0.8612 -0.0385 0.051 Uiso 0.464(8) 1 calc PR A 1
H1AB H 0.7831 0.9223 0.0177 0.051 Uiso 0.464(8) 1 calc PR A 1
H1BA H 0.6899 0.8906 -0.0391 0.051 Uiso 0.536(8) 1 calc PR A 2
H1BB H 0.7613 0.9186 0.0570 0.051 Uiso 0.536(8) 1 calc PR A 2
C2A C 0.6054(10) 0.9000(7) 0.0813(5) 0.038(2) Uani 0.464(8) 1 d PD A 1
H2AA H 0.5428 0.9599 0.0647 0.046 Uiso 0.464(8) 1 calc PR A 1
H2AB H 0.6816 0.9428 0.1309 0.046 Uiso 0.464(8) 1 calc PR A 1
C2B C 0.5238(7) 0.8494(6) 0.0358(4) 0.0265(17) Uani 0.536(8) 1 d PD A 2
H2BA H 0.5132 0.9366 0.0560 0.032 Uiso 0.536(8) 1 calc PR A 2
H2BB H 0.4450 0.8130 -0.0139 0.032 Uiso 0.536(8) 1 calc PR A 2
C4A C 0.3422(8) 0.7550(7) 0.0515(6) 0.038(2) Uani 0.464(8) 1 d PD A 1
H4AA H 0.3482 0.7987 0.0024 0.045 Uiso 0.464(8) 1 calc PR A 1
H4AB H 0.2760 0.7915 0.0866 0.045 Uiso 0.464(8) 1 calc PR A 1
C4B C 0.3267(6) 0.6983(6) 0.0959(4) 0.0234(16) Uani 0.536(8) 1 d PD A 2
H4BA H 0.3180 0.6569 0.1458 0.028 Uiso 0.536(8) 1 calc PR A 2
H4BB H 0.2605 0.7602 0.0965 0.028 Uiso 0.536(8) 1 calc PR A 2
C5 C 0.2730(4) 0.6032(4) 0.0243(3) 0.0390(10) Uani 1 1 d D . .
H5AA H 0.2253 0.5664 0.0697 0.047 Uiso 0.50 1 calc PR A 1
H5AB H 0.1910 0.5870 -0.0244 0.047 Uiso 0.50 1 calc PR A 1
H5BA H 0.2385 0.6422 -0.0220 0.047 Uiso 0.50 1 d PR A 2
H5BB H 0.1849 0.5389 0.0341 0.047 Uiso 0.50 1 d PR A 2
C6 C 0.9576(4) 0.6863(3) 0.1433(2) 0.0276(8) Uani 1 1 d . A .
H6A H 0.9578 0.7766 0.1387 0.033 Uiso 1 1 calc R . .
H6B H 1.0041 0.6511 0.0971 0.033 Uiso 1 1 calc R . .
C7 C 1.0492(4) 0.6787(4) 0.2257(2) 0.0323(8) Uani 1 1 d . A .
H7A H 1.0760 0.5946 0.2232 0.039 Uiso 1 1 calc R . .
H7B H 1.1471 0.7470 0.2372 0.039 Uiso 1 1 calc R . .
C8 C 0.9702(5) 0.8295(4) 0.3316(3) 0.0437(10) Uani 1 1 d . A .
H8A H 1.0792 0.8797 0.3368 0.052 Uiso 1 1 calc R . .
H8B H 0.9406 0.8310 0.3874 0.052 Uiso 1 1 calc R . .
C9 C 0.8639(5) 0.8881(4) 0.2774(3) 0.0420(10) Uani 1 1 d . . .
H9A H 0.8474 0.9664 0.3090 0.050 Uiso 1 1 calc R A .
H9B H 0.9123 0.9124 0.2291 0.050 Uiso 1 1 calc R . .
C10 C 0.6136(5) 0.5174(5) 0.3733(3) 0.0504(12) Uani 1 1 d . . .
H10A H 0.5022 0.4838 0.3500 0.061 Uiso 1 1 calc R A .
H10B H 0.6245 0.5252 0.4342 0.061 Uiso 1 1 calc R . .
C11 C 0.7068(5) 0.4295(5) 0.3401(3) 0.0473(12) Uani 1 1 d . A .
H11A H 0.8102 0.4493 0.3748 0.057 Uiso 1 1 calc R . .
H11B H 0.6535 0.3393 0.3420 0.057 Uiso 1 1 calc R . .
C12 C 0.5970(6) 0.3661(4) 0.1889(3) 0.0525(13) Uani 1 1 d . A .
H12A H 0.5572 0.2812 0.2052 0.063 Uiso 1 1 calc R . .
H12B H 0.6352 0.3524 0.1356 0.063 Uiso 1 1 calc R . .
C13 C 0.4689(5) 0.4353(5) 0.1802(3) 0.0545(14) Uani 1 1 d . A .
H13A H 0.3959 0.3974 0.1285 0.065 Uiso 1 1 calc R . .
H13B H 0.4102 0.4267 0.2271 0.065 Uiso 1 1 calc R . .
C14 C 0.3935(5) 0.9609(4) 0.2541(3) 0.0487(12) Uani 1 1 d . . .
C15A C 0.2844(8) 0.6579(7) 0.4098(4) 0.0343(14) Uani 0.790(10) 1 d P A 1
C15B C 0.268(3) 0.590(3) 0.3945(16) 0.038(6) Uani 0.210(10) 1 d P A 2
O1S O 0.9513(4) 0.7183(2) -0.0696(2) 0.0514(9) Uani 1 1 d D . .
H1O H 0.8658 0.7144 -0.0477 0.077 Uiso 1 1 d R . .
C1S C 1.0458(5) 0.8449(4) -0.0511(4) 0.0544(14) Uani 1 1 d D . .
H1SA H 1.1016 0.8596 0.0054 0.082 Uiso 1 1 calc R . .
H1SB H 0.9807 0.9059 -0.0560 0.082 Uiso 1 1 calc R . .
H1SC H 1.1208 0.8570 -0.0897 0.082 Uiso 1 1 calc R . .
O2S O 1.0000(6) 0.3608(4) 0.2238(3) 0.0923(16) Uani 1 1 d D . .
H2O H 1.0036 0.3426 0.1705 0.138 Uiso 1 1 d R B .
C2SA C 0.9570(18) 0.2375(10) 0.2518(8) 0.084(4) Uani 0.50 1 d PD B 1
H2SA H 0.8536 0.1902 0.2231 0.126 Uiso 0.50 1 calc PR B 1
H2SB H 0.9554 0.2512 0.3114 0.126 Uiso 0.50 1 calc PR B 1
H2SC H 1.0329 0.1879 0.2399 0.126 Uiso 0.50 1 calc PR B 1
C2SB C 1.0710(15) 0.2946(11) 0.2827(8) 0.082(5) Uani 0.50 1 d PD B 2
H2SD H 1.1735 0.3483 0.3084 0.123 Uiso 0.50 1 calc PR B 2
H2SE H 1.0826 0.2132 0.2542 0.123 Uiso 0.50 1 calc PR B 2
H2SF H 1.0051 0.2776 0.3252 0.123 Uiso 0.50 1 calc PR B 2
O3SA O 0.6854(15) 0.8791(13) 0.4531(7) 0.097(4) Uani 0.50 1 d PDU A 1
H3SO H 0.7289 0.9692 0.4640 0.117 Uiso 0.50 1 d PR A 1
C3SA C 0.726(3) 0.8084(19) 0.5206(10) 0.138(7) Uani 0.50 1 d PDU A 1
H3SA H 0.7806 0.8700 0.5697 0.207 Uiso 0.50 1 calc PR A 1
H3SB H 0.7944 0.7543 0.5029 0.207 Uiso 0.50 1 calc PR A 1
H3SC H 0.6315 0.7543 0.5337 0.207 Uiso 0.50 1 calc PR A 1
O3SB O 0.7010(11) 0.9332(6) 0.4360(5) 0.0422(17) Uani 0.50 1 d PDU A 2
H3S1 H 0.7636 0.9036 0.4762 0.051 Uiso 0.50 1 d PR A 2
C3SB C 0.679(2) 1.0557(11) 0.4604(10) 0.114(5) Uani 0.50 1 d PDU A 2
H3SD H 0.7497 1.0962 0.5117 0.171 Uiso 0.50 1 calc PR A 2
H3SE H 0.5716 1.0483 0.4693 0.171 Uiso 0.50 1 calc PR A 2
H3SF H 0.7016 1.1084 0.4171 0.171 Uiso 0.50 1 calc PR A 2
O1W O 0.871(2) 1.1266(16) 0.4460(9) 0.198(7) Uani 0.50 1 d PU C 1
H1WA H 0.9675 1.1368 0.4452 0.297 Uiso 0.50 1 d PR C 1
H2WA H 0.8238 1.1781 0.4693 0.297 Uiso 0.50 1 d PR C 1
O4S O 0.7954(11) 0.8530(9) 0.5849(6) 0.095(3) Uani 0.50 1 d PDU D 2
H4SA H 0.8469 0.8817 0.6422 0.143 Uiso 0.50 1 d PR D 2
C4S C 0.6915(19) 0.7351(12) 0.5792(10) 0.113(5) Uani 0.50 1 d PDU D 2
H4SB H 0.7187 0.6719 0.5395 0.169 Uiso 0.50 1 d PR D 2
H4SC H 0.5862 0.7428 0.5605 0.169 Uiso 0.50 1 d PR D 2
H4SD H 0.6957 0.7070 0.6333 0.169 Uiso 0.50 1 d PR D 2
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
O1 Fe1 O2 98.48(11) . 2_665
O1 Fe1 O3 93.37(10) . .
O2 Fe1 O3 93.19(10) 2_665 .
O1 Fe1 O2 106.77(10) . .
O2 Fe1 O2 72.52(10) 2_665 .
O3 Fe1 O2 156.60(10) . .
O1 Fe1 O6 149.86(12) . .
O2 Fe1 O6 109.64(11) 2_665 .
O3 Fe1 O6 74.90(10) . .
O2 Fe1 O6 92.19(9) . .
O1 Fe1 N1 80.19(11) . .
O2 Fe1 N1 148.56(11) 2_665 .
O3 Fe1 N1 118.24(11) . .
O2 Fe1 N1 77.81(11) . .
O6 Fe1 N1 81.28(12) . .
N5A Cu1 N4 91.9(3) . .
N5A Cu1 O5 96.2(2) . .
N4 Cu1 O5 167.91(14) . .
N5A Cu1 O4 164.0(2) . .
N4 Cu1 O4 91.15(14) . .
O5 Cu1 O4 78.60(11) . .
N5A Cu1 N5B 16.8(7) . .
N4 Cu1 N5B 101.9(7) . .
O5 Cu1 N5B 84.1(7) . .
O4 Cu1 N5B 148.1(8) . .
N5A Cu1 O3SA 87.5(4) . .
N4 Cu1 O3SA 102.3(4) . .
O5 Cu1 O3SA 87.0(3) . .
O4 Cu1 O3SA 107.1(4) . .
N5B Cu1 O3SA 98.4(8) . .
N5A Cu1 O3SB 98.0(3) . .
N4 Cu1 O3SB 88.7(2) . .
O5 Cu1 O3SB 98.9(2) . .
O4 Cu1 O3SB 97.8(2) . .
N5B Cu1 O3SB 111.3(8) . .
O3SA Cu1 O3SB 16.8(3) . .
N5A Cu1 Co1 126.0(2) . .
N4 Cu1 Co1 126.32(12) . .
O5 Cu1 Co1 41.68(8) . .
O4 Cu1 Co1 42.23(8) . .
N5B Cu1 Co1 109.6(7) . .
O3SA Cu1 Co1 114.3(3) . .
O3SB Cu1 Co1 116.9(2) . .
O3 Co1 O5 178.81(12) . .
O3 Co1 O4 96.12(11) . .
O5 Co1 O4 82.68(13) . .
O3 Co1 O6 82.03(10) . .
O5 Co1 O6 98.01(11) . .
O4 Co1 O6 88.79(12) . .
O3 Co1 N3 93.83(12) . .
O5 Co1 N3 87.36(14) . .
O4 Co1 N3 168.69(13) . .
O6 Co1 N3 87.27(13) . .
O3 Co1 N2 87.52(12) . .
O5 Co1 N2 92.33(13) . .
O4 Co1 N2 87.31(12) . .
O6 Co1 N2 168.39(13) . .
N3 Co1 N2 98.50(14) . .
O3 Co1 Cu1 135.52(8) . .
O5 Co1 Cu1 43.44(9) . .
O4 Co1 Cu1 44.97(8) . .
O6 Co1 Cu1 77.45(9) . .
N3 Co1 Cu1 123.74(11) . .
N2 Co1 Cu1 107.07(10) . .
C1 O1 Fe1 117.9(2) . .
C5 O2 Fe1 133.4(2) . 2_665
C5 O2 Fe1 118.9(2) . .
Fe1 O2 Fe1 107.48(10) 2_665 .
C6 O3 Co1 112.7(2) . .
C6 O3 Fe1 129.0(2) . .
Co1 O3 Fe1 100.84(11) . .
C9 O4 Co1 112.5(2) . .
C9 O4 Cu1 118.7(3) . .
Co1 O4 Cu1 92.80(12) . .
C10 O5 Co1 112.5(3) . .
C10 O5 Cu1 128.5(3) . .
Co1 O5 Cu1 94.87(12) . .
C13 O6 Co1 111.5(2) . .
C13 O6 Fe1 116.7(3) . .
Co1 O6 Fe1 96.70(10) . .
C2B N1 C4A 76.2(5) . .
C2B N1 C4B 115.4(4) . .
C4A N1 C4B 39.2(4) . .
C2B N1 C2A 38.1(4) . .
C4A N1 C2A 108.2(5) . .
C4B N1 C2A 143.7(5) . .
C2B N1 Fe1 105.9(3) . .
C4A N1 Fe1 115.4(3) . .
C4B N1 Fe1 102.3(3) . .
C2A N1 Fe1 108.9(3) . .
C7 N2 C8 115.5(3) . .
C7 N2 Co1 107.4(2) . .
C8 N2 Co1 107.0(2) . .
C12 N3 C11 115.2(3) . .
C12 N3 Co1 107.8(3) . .
C11 N3 Co1 106.7(3) . .
C14 N4 Cu1 173.5(4) . .
C15A N5A Cu1 174.7(7) . .
C15B N5B Cu1 173(3) . .
O1 C1 C2A 120.0(4) . .
O1 C1 C2B 110.4(3) . .
C2A C1 C2B 39.0(4) . .
C1 C2A N1 103.5(5) . .
N1 C2B C1 110.2(4) . .
N1 C4A C5 105.9(5) . .
C5 C4B N1 111.1(4) . .
O2 C5 C4B 110.8(4) . .
O2 C5 C4A 110.5(4) . .
C4B C5 C4A 38.7(4) . .
O3 C6 C7 106.8(3) . .
N2 C7 C6 109.8(3) . .
N2 C8 C9 108.5(3) . .
O4 C9 C8 109.0(3) . .
O5 C10 C11 106.7(3) . .
N3 C11 C10 110.2(3) . .
N3 C12 C13 108.7(4) . .
O6 C13 C12 108.5(3) . .
N4 C14 S1 178.8(4) . .
N5A C15A S2A 178.9(7) . .
N5B C15B S2B 180(2) . .
C2SB O2S C2SA 44.2(7) . .
C3SA O3SA Cu1 120.5(11) . .
C3SB O3SB Cu1 130.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.926(2) .
Fe1 O2 1.971(3) 2_665
Fe1 O3 2.003(2) .
Fe1 O2 2.021(2) .
Fe1 O6 2.090(2) .
Fe1 N1 2.179(3) .
Cu1 N5A 1.922(8) .
Cu1 N4 1.951(5) .
Cu1 O5 1.956(3) .
Cu1 O4 2.006(3) .
Cu1 N5B 2.17(2) .
Cu1 O3SA 2.248(12) .
Cu1 O3SB 2.331(8) .
Cu1 Co1 2.8344(8) .
Co1 O3 1.881(2) .
Co1 O5 1.892(3) .
Co1 O4 1.907(3) .
Co1 O6 1.913(2) .
Co1 N3 1.932(3) .
Co1 N2 1.941(3) .
S1 C14 1.628(6) .
S2A C15A 1.636(7) .
S2B C15B 1.65(3) .
O1 C1 1.383(4) .
O2 C5 1.408(4) .
O2 Fe1 1.971(3) 2_665
O3 C6 1.423(4) .
O4 C9 1.424(5) .
O5 C10 1.424(5) .
O6 C13 1.431(5) .
N1 C2B 1.415(6) .
N1 C4A 1.467(7) .
N1 C4B 1.551(5) .
N1 C2A 1.579(7) .
N2 C7 1.488(5) .
N2 C8 1.493(5) .
N3 C12 1.491(5) .
N3 C11 1.496(5) .
N4 C14 1.156(6) .
N5A C15A 1.144(11) .
N5B C15B 1.14(4) .
C1 C2A 1.464(7) .
C1 C2B 1.500(6) .
C4A C5 1.604(7) .
C4B C5 1.423(6) .
C6 C7 1.524(5) .
C8 C9 1.522(6) .
C10 C11 1.499(7) .
C12 C13 1.508(7) .
O1S C1S 1.411(5) .
O2S C2SB 1.447(8) .
O2S C2SA 1.452(8) .
O3SA C3SA 1.485(10) .
O3SB C3SB 1.402(9) .
O4S C4S 1.383(9) .
