#------------------------------------------------------------------------------
#$Date: 2018-02-15 08:55:30 +0200 (Thu, 15 Feb 2018) $
#$Revision: 206444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/01/7230169.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_7230169
loop_
_publ_author_name
'Hari, Nairita'
'Mandal, Shuvankar'
'Jana, Arpita'
'Sparkes, Hazel A.'
'Mohanta, Sasankasekhar'
_publ_section_title
;
 Syntheses, crystal structures, magnetic properties and ESI-MS studies of
 a series of trinuclear CuIIMIICuII compounds (M = Cu, Ni, Co, Fe, Mn, Zn)
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              7315
_journal_paper_doi               10.1039/C7RA13763J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C42 H48 Cu2 Fe N4 O6, 2(Cl O4)'
_chemical_formula_sum            'C42 H48 Cl2 Cu2 Fe N4 O14'
_chemical_formula_weight         1086.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.775(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0994(12)
_cell_length_b                   12.1164(9)
_cell_length_c                   24.2086(18)
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.642
_cell_measurement_theta_min      2.467
_cell_volume                     4496.9(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24823
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.694
_diffrn_reflns_theta_min         1.767
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0830 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.7637. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0427
_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)+(0.0487P)²+16.1235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3617
_reflns_number_total             4256
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra13763j2.cif
_cod_data_source_block           4
_cod_database_code               7230169
_shelx_shelxl_version_number     2017/1
_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_max   0.881
_shelx_estimated_absorpt_t_min   0.823
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3A
 0.85 with sigma of 0.01
 C21-H3A
 1.889664 with sigma of 0.02
 Fe1-H3A
 2.66108 with sigma of 0.02
 C13-C12 \\sim C9-C10 \\sim C12-C11 \\sim C10-C11
 with sigma of 0.01
 C13-C8A \\sim C13-C8B \\sim C9-C8A \\sim C9-C8B
 with sigma of 0.01
 Cl1-O6A \\sim Cl1-O6B \\sim Cl1-O5A \\sim Cl1-O5B \\sim Cl1-O7 \\sim Cl1-O4
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim O4 \\sim O7 \\sim O5A \\sim O6A \\sim O6B \\sim O5B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8A) = Uanis(C8B)
Uanis(O6A) = Uanis(O6B)
Uanis(O5A) = Uanis(O5B)
4. Others
 Sof(H9BC)=Sof(H9BD)=Sof(H13A)=Sof(C8B)=Sof(H8B)=1-FVAR(1)
 Sof(H9AA)=Sof(H9AB)=Sof(H13)=Sof(C8A)=Sof(H8A)=FVAR(1)
 Sof(O6B)=Sof(O5B)=1-FVAR(2)
 Sof(O5A)=Sof(O6A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C13(H13A), C8A(H8A), C8B(H8B)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.4035(2) 0.6025(3) 0.11116(14) 0.0340(7) Uani 1 1 d . . . . .
C2 C 0.4221(3) 0.4917(3) 0.10328(16) 0.0427(8) Uani 1 1 d . . . . .
H2 H 0.437276 0.444468 0.135085 0.051 Uiso 1 1 calc R . . . .
C3 C 0.4183(3) 0.4512(3) 0.04939(17) 0.0498(10) Uani 1 1 d . . . . .
H3 H 0.432042 0.377701 0.045424 0.060 Uiso 1 1 calc R . . . .
C4 C 0.3941(3) 0.5192(3) 0.00099(17) 0.0504(10) Uani 1 1 d . . . . .
H4 H 0.391610 0.491721 -0.035354 0.061 Uiso 1 1 calc R . . . .
C5 C 0.3740(3) 0.6274(3) 0.00742(16) 0.0459(9) Uani 1 1 d . . . . .
H5 H 0.357324 0.672659 -0.025136 0.055 Uiso 1 1 calc R . . . .
C6 C 0.3779(2) 0.6720(3) 0.06180(15) 0.0385(8) Uani 1 1 d . . . . .
C7 C 0.3596(3) 0.7880(3) 0.06352(16) 0.0458(9) Uani 1 1 d . . . . .
H7 H 0.346548 0.826222 0.028599 0.055 Uiso 1 1 calc R . . . .
C9 C 0.3423(3) 1.0284(3) 0.05562(18) 0.0549(11) Uani 1 1 d D . . . .
H9AA H 0.403324 1.028261 0.057324 0.066 Uiso 0.840(8) 1 calc R . . A 1
H9AB H 0.308743 0.996046 0.018943 0.066 Uiso 0.840(8) 1 calc R . . A 1
H9BC H 0.291277 0.986134 0.034610 0.066 Uiso 0.160(8) 1 calc R . . A 2
H9BD H 0.380554 1.030201 0.031454 0.066 Uiso 0.160(8) 1 calc R . . A 2
C10 C 0.3121(4) 1.1460(3) 0.0597(2) 0.0801(16) Uani 1 1 d D . . . .
H10A H 0.327185 1.190544 0.030853 0.096 Uiso 1 1 calc R . . . .
H10B H 0.249085 1.146224 0.050250 0.096 Uiso 1 1 calc R . . . .
C11 C 0.3499(4) 1.1984(4) 0.11748(19) 0.0718(14) Uani 1 1 d D . . . .
H11A H 0.318274 1.266117 0.118486 0.086 Uiso 1 1 calc R . . . .
H11B H 0.409979 1.218333 0.121862 0.086 Uiso 1 1 calc R . . . .
C12 C 0.3483(3) 1.1280(3) 0.16850(19) 0.0535(10) Uani 1 1 d D . . . .
H12A H 0.386026 1.160475 0.203906 0.064 Uiso 1 1 calc R . . . .
H12B H 0.289474 1.126252 0.171296 0.064 Uiso 1 1 calc R . . . .
C13 C 0.3779(3) 1.0120(3) 0.16273(18) 0.0586(12) Uani 1 1 d D . . . .
H13 H 0.438641 1.018608 0.162806 0.070 Uiso 0.840(8) 1 calc R . . A 1
H13A H 0.439932 1.030406 0.178810 0.070 Uiso 0.160(8) 1 calc R . . A 2
C14 C 0.3843(2) 0.9631(3) 0.26108(16) 0.0399(8) Uani 1 1 d . . . . .
H14 H 0.382285 1.038421 0.268036 0.048 Uiso 1 1 calc R . . . .
C15 C 0.3926(2) 0.8892(3) 0.30955(15) 0.0380(8) Uani 1 1 d . . . . .
C16 C 0.3883(3) 0.9366(4) 0.36171(18) 0.0521(10) Uani 1 1 d . . . . .
H16 H 0.381475 1.012552 0.363584 0.062 Uiso 1 1 calc R . . . .
C17 C 0.3940(3) 0.8741(4) 0.40961(19) 0.0633(12) Uani 1 1 d . . . . .
H17 H 0.391977 0.907362 0.443789 0.076 Uiso 1 1 calc R . . . .
C18 C 0.4029(3) 0.7604(4) 0.40693(18) 0.0556(11) Uani 1 1 d . . . . .
H18 H 0.405882 0.717329 0.439289 0.067 Uiso 1 1 calc R . . . .
C19 C 0.4073(3) 0.7110(3) 0.35689(16) 0.0439(9) Uani 1 1 d . . . . .
H19 H 0.412590 0.634706 0.355724 0.053 Uiso 1 1 calc R . . . .
C20 C 0.4041(2) 0.7734(3) 0.30747(15) 0.0348(7) Uani 1 1 d . . . . .
C21 C 0.3235(3) 0.4713(5) 0.2281(2) 0.0701(14) Uani 1 1 d D . . . .
H21A H 0.310423 0.505174 0.190564 0.105 Uiso 1 1 calc GR . . . .
H21B H 0.296344 0.512666 0.251736 0.105 Uiso 1 1 calc GR . . . .
H21C H 0.301611 0.397066 0.223912 0.105 Uiso 1 1 calc GR . . . .
C8A C 0.3302(3) 0.9602(3) 0.10578(17) 0.0414(12) Uani 0.840(8) 1 d D . . A 1
H8A H 0.267936 0.960108 0.102201 0.050 Uiso 0.840(8) 1 calc R . . A 1
C8B C 0.3885(17) 0.9634(15) 0.1089(3) 0.0414(12) Uani 0.160(8) 1 d D . . A 2
H8B H 0.450881 0.963570 0.112783 0.050 Uiso 0.160(8) 1 calc R . . A 2
Cl1 Cl 0.13467(7) 0.76910(8) 0.14995(5) 0.0530(3) Uani 1 1 d D U . . .
Cu1 Cu 0.38335(3) 0.78279(3) 0.18470(2) 0.03599(15) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.59683(5) 0.250000 0.02873(17) Uani 1 2 d DS T P . .
N1 N 0.3595(2) 0.8434(2) 0.10824(13) 0.0438(7) Uani 1 1 d . . . . .
N2 N 0.3797(2) 0.9335(2) 0.20977(13) 0.0394(7) Uani 1 1 d . . . . .
O1 O 0.41250(16) 0.63804(19) 0.16480(10) 0.0362(5) Uani 1 1 d . . . . .
O2 O 0.41343(17) 0.7224(2) 0.26104(10) 0.0394(6) Uani 1 1 d . . . . .
O3 O 0.41578(18) 0.4699(2) 0.25502(14) 0.0574(8) Uani 1 1 d D . . . .
H3A H 0.4298(14) 0.413(2) 0.2757(19) 0.086 Uiso 1 1 d DR . . . .
O4 O 0.0817(3) 0.7611(4) 0.18784(18) 0.0951(13) Uani 1 1 d D U . . .
O7 O 0.1411(3) 0.8829(3) 0.13758(16) 0.0753(10) Uani 1 1 d D U . . .
O5A O 0.2162(5) 0.7194(8) 0.1770(5) 0.109(2) Uani 0.758(18) 1 d D U . B 1
O6A O 0.0848(7) 0.7136(6) 0.0981(2) 0.083(2) Uani 0.758(18) 1 d D U . B 1
O6B O 0.132(2) 0.6993(17) 0.1023(8) 0.083(2) Uani 0.242(18) 1 d D U . B 2
O5B O 0.2203(14) 0.756(3) 0.1894(17) 0.109(2) Uani 0.242(18) 1 d D U . B 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'
Cl Cl 0.1484 0.1585 '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'
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
C2 C1 C6 118.3(3) . .
O1 C1 C2 118.5(3) . .
O1 C1 C6 123.2(3) . .
C1 C2 H2 119.3 . .
C3 C2 C1 121.4(4) . .
C3 C2 H2 119.3 . .
C2 C3 H3 119.7 . .
C2 C3 C4 120.6(4) . .
C4 C3 H3 119.7 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.1(4) . .
C5 C4 H4 120.4 . .
C4 C5 H5 119.0 . .
C4 C5 C6 122.0(4) . .
C6 C5 H5 119.0 . .
C1 C6 C7 124.4(3) . .
C5 C6 C1 118.6(3) . .
C5 C6 C7 116.8(3) . .
C6 C7 H7 116.8 . .
N1 C7 C6 126.3(3) . .
N1 C7 H7 116.8 . .
H9AA C9 H9AB 108.2 . .
H9BC C9 H9BD 106.7 . .
C10 C9 H9AA 109.8 . .
C10 C9 H9AB 109.8 . .
C10 C9 H9BC 107.0 . .
C10 C9 H9BD 107.0 . .
C10 C9 C8A 109.5(4) . .
C8A C9 H9AA 109.8 . .
C8A C9 H9AB 109.8 . .
C8B C9 H9BC 107.0 . .
C8B C9 H9BD 107.0 . .
C8B C9 C10 121.4(6) . .
C9 C10 H10A 108.6 . .
C9 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
C11 C10 C9 114.5(4) . .
C11 C10 H10A 108.6 . .
C11 C10 H10B 108.6 . .
C10 C11 H11A 108.5 . .
C10 C11 H11B 108.5 . .
C10 C11 C12 115.1(4) . .
H11A C11 H11B 107.5 . .
C12 C11 H11A 108.5 . .
C12 C11 H11B 108.5 . .
C11 C12 H12A 109.3 . .
C11 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
C13 C12 C11 111.6(4) . .
C13 C12 H12A 109.3 . .
C13 C12 H12B 109.3 . .
C12 C13 H13 105.5 . .
C12 C13 H13A 93.6 . .
C8A C13 C12 112.9(4) . .
C8A C13 H13 105.5 . .
C8B C13 C12 125.2(6) . .
C8B C13 H13A 93.6 . .
N2 C13 C12 117.5(3) . .
N2 C13 H13 105.5 . .
N2 C13 H13A 93.6 . .
N2 C13 C8A 108.9(3) . .
N2 C13 C8B 116.1(7) . .
C15 C14 H14 117.3 . .
N2 C14 H14 117.3 . .
N2 C14 C15 125.4(3) . .
C16 C15 C14 117.2(3) . .
C16 C15 C20 118.5(3) . .
C20 C15 C14 124.3(3) . .
C15 C16 H16 119.1 . .
C17 C16 C15 121.8(4) . .
C17 C16 H16 119.1 . .
C16 C17 H17 120.3 . .
C16 C17 C18 119.5(4) . .
C18 C17 H17 120.3 . .
C17 C18 H18 119.8 . .
C19 C18 C17 120.5(4) . .
C19 C18 H18 119.8 . .
C18 C19 H19 119.3 . .
C18 C19 C20 121.3(4) . .
C20 C19 H19 119.3 . .
C19 C20 C15 118.3(3) . .
O2 C20 C15 122.6(3) . .
O2 C20 C19 119.1(3) . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O3 C21 H21A 109.5 . .
O3 C21 H21B 109.5 . .
O3 C21 H21C 109.5 . .
C9 C8A H8A 107.8 . .
C13 C8A C9 110.6(4) . .
C13 C8A H8A 107.8 . .
N1 C8A C9 115.5(3) . .
N1 C8A C13 107.1(3) . .
N1 C8A H8A 107.8 . .
C9 C8B H8B 107.7 . .
C9 C8B N1 114.9(14) . .
C13 C8B C9 112.8(8) . .
C13 C8B H8B 107.7 . .
C13 C8B N1 105.7(12) . .
N1 C8B H8B 107.7 . .
O4 Cl1 O6A 104.2(5) . .
O7 Cl1 O4 107.2(3) . .
O7 Cl1 O6A 109.1(3) . .
O7 Cl1 O5B 97.7(15) . .
O5A Cl1 O4 109.0(6) . .
O5A Cl1 O7 113.2(5) . .
O5A Cl1 O6A 113.5(4) . .
O6B Cl1 O4 127.2(12) . .
O6B Cl1 O7 113.1(10) . .
O6B Cl1 O5B 104.9(18) . .
O5B Cl1 O4 102(2) . .
N1 Cu1 N2 85.70(13) . .
O1 Cu1 N1 95.74(11) . .
O1 Cu1 N2 168.16(12) . .
O2 Cu1 N1 176.98(13) . .
O2 Cu1 N2 94.68(11) . .
O2 Cu1 O1 83.28(10) . .
O1 Fe1 O1 153.40(13) 2_655 .
O2 Fe1 O1 88.64(9) . 2_655
O2 Fe1 O1 72.29(9) 2_655 2_655
O2 Fe1 O1 88.64(9) 2_655 .
O2 Fe1 O1 72.29(9) . .
O2 Fe1 O2 89.09(14) 2_655 .
O3 Fe1 O1 88.86(10) 2_655 2_655
O3 Fe1 O1 111.12(11) 2_655 .
O3 Fe1 O1 88.86(10) . .
O3 Fe1 O1 111.12(11) . 2_655
O3 Fe1 O2 175.86(12) . 2_655
O3 Fe1 O2 93.29(11) . .
O3 Fe1 O2 175.86(12) 2_655 .
O3 Fe1 O2 93.29(11) 2_655 2_655
O3 Fe1 O3 84.53(17) . 2_655
C7 N1 C8A 123.3(3) . .
C7 N1 C8B 115.6(4) . .
C7 N1 Cu1 124.5(3) . .
C8A N1 Cu1 111.8(2) . .
C8B N1 Cu1 112.6(3) . .
C13 N2 Cu1 111.2(2) . .
C14 N2 C13 123.5(3) . .
C14 N2 Cu1 125.1(3) . .
C1 O1 Cu1 125.4(2) . .
C1 O1 Fe1 134.2(2) . .
Cu1 O1 Fe1 96.28(10) . .
C20 O2 Cu1 125.4(2) . .
C20 O2 Fe1 133.1(2) . .
Cu1 O2 Fe1 97.74(10) . .
C21 O3 Fe1 124.8(3) . .
C21 O3 H3A 109.4(14) . .
Fe1 O3 H3A 125.5(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.402(5) .
C1 C6 1.417(5) .
C1 O1 1.333(4) .
C2 H2 0.9300 .
C2 C3 1.377(5) .
C3 H3 0.9300 .
C3 C4 1.387(6) .
C4 H4 0.9300 .
C4 C5 1.370(6) .
C5 H5 0.9300 .
C5 C6 1.407(5) .
C6 C7 1.439(5) .
C7 H7 0.9300 .
C7 N1 1.274(5) .
C9 H9AA 0.9700 .
C9 H9AB 0.9700 .
C9 H9BC 0.9700 .
C9 H9BD 0.9700 .
C9 C10 1.519(5) .
C9 C8A 1.529(5) .
C9 C8B 1.501(9) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.487(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.508(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.505(5) .
C13 H13 0.9800 .
C13 H13A 0.9800 .
C13 C8A 1.496(5) .
C13 C8B 1.485(9) .
C13 N2 1.477(5) .
C14 H14 0.9300 .
C14 C15 1.450(5) .
C14 N2 1.273(5) .
C15 C16 1.407(5) .
C15 C20 1.418(5) .
C16 H16 0.9300 .
C16 C17 1.364(6) .
C17 H17 0.9300 .
C17 C18 1.389(7) .
C18 H18 0.9300 .
C18 C19 1.372(6) .
C19 H19 0.9300 .
C19 C20 1.403(5) .
C20 O2 1.331(4) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C21 O3 1.429(5) .
C8A H8A 0.9800 .
C8A N1 1.487(5) .
C8B H8B 0.9800 .
C8B N1 1.53(2) .
Cl1 O4 1.433(4) .
Cl1 O7 1.422(3) .
Cl1 O5A 1.410(5) .
Cl1 O6A 1.434(5) .
Cl1 O6B 1.422(8) .
Cl1 O5B 1.426(8) .
Cu1 N1 1.918(3) .
Cu1 N2 1.930(3) .
Cu1 O1 1.915(2) .
Cu1 O2 1.908(2) .
Fe1 O1 2.171(2) .
Fe1 O1 2.171(2) 2_655
Fe1 O2 2.134(2) 2_655
Fe1 O2 2.134(2) .
Fe1 O3 2.078(3) .
Fe1 O3 2.078(3) 2_655
O3 H3A 0.842(9) .
