#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:51:36 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/03/7700388.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_7700388
loop_
_publ_author_name
'Muzioł, Tadeusz M'
'Tereba, Natalia'
'Podgajny, Robert'
'Kędziera, Dariusz'
'Wrzeszcz, Grzegorz'
_publ_section_title
;
 Solvent-assisted structural conversion involving bimetallic complexes
 based on the tris(oxalato)ferrate(iii) unit with the green →
 blue → red crystal color sequence.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11536
_journal_page_last               11546
_journal_paper_doi               10.1039/c9dt02216c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'(Cu 2+)2, (Fe 3+), (N2 C10 H8)4, (C2 O4 2-), (N O3 1-), (H2 O)'
_chemical_formula_sum            'C46 H34 Cu2 Fe N9 O16'
_chemical_formula_weight         1151.75
_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_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-06-20 deposited with the CCDC.    2019-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.045(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5783(6)
_cell_length_b                   17.2734(5)
_cell_length_c                   16.9386(6)
_cell_measurement_reflns_used    15756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.358
_cell_volume                     4527.1(3)
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED 171'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14570
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.450
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       rod
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.664
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4613
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.667
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0271
_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)+(0.0975P)²+3.6071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3813
_reflns_number_total             4613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02216c2.cif
_cod_data_source_block           structure1
_cod_depositor_comments
'Adding full bibliography for 7700388--7700391.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7700388
_shelx_shelxl_version_number     2018/1
_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_min   0.683
_shelx_estimated_absorpt_t_max   0.825
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
Cu1 Cu 0.47824(2) 0.17822(2) 0.06294(2) 0.03236(9) Uani 1 1 d . . . . .
Fe2 Fe 0.500000 0.23136(2) -0.250000 0.03320(11) Uani 1 2 d S T P . .
N1 N 0.57022(10) 0.10898(10) 0.14579(10) 0.0357(4) Uani 1 1 d . . . . .
N10 N 0.58094(10) 0.24092(10) 0.07390(11) 0.0371(4) Uani 1 1 d . . . . .
O31 O 0.56590(10) 0.31758(8) -0.17951(10) 0.0453(4) Uani 1 1 d . . . . .
O21 O 0.55424(10) 0.15151(9) -0.15945(9) 0.0444(3) Uani 1 1 d . . . . .
N20 N 0.37358(10) 0.11637(9) 0.04995(10) 0.0323(3) Uani 1 1 d . . . . .
O24 O 0.41241(9) 0.21351(10) -0.06317(9) 0.0456(4) Uani 1 1 d . . . . .
O23 O 0.40929(9) 0.22708(9) -0.19472(9) 0.0425(3) Uani 1 1 d . . . . .
N11 N 0.41146(10) 0.25721(9) 0.11270(10) 0.0328(3) Uani 1 1 d . . . . .
C15 C 0.33754(12) 0.22722(11) 0.11520(11) 0.0317(4) Uani 1 1 d . . . . .
C6 C 0.65787(13) 0.20870(13) 0.12020(13) 0.0394(4) Uani 1 1 d . . . . .
C22 C 0.52012(14) 0.14659(11) -0.10327(13) 0.0385(5) Uani 1 1 d . . . . .
C16 C 0.31264(12) 0.15160(11) 0.07216(12) 0.0314(4) Uani 1 1 d . . . . .
C23 C 0.44009(12) 0.20018(12) -0.12037(12) 0.0354(4) Uani 1 1 d . . . . .
O22 O 0.54180(13) 0.10535(9) -0.04087(11) 0.0579(5) Uani 1 1 d . . . . .
C14 C 0.28922(14) 0.26578(13) 0.15463(14) 0.0450(5) Uani 1 1 d . . . . .
H14 H 0.239562 0.243342 0.158004 0.054 Uiso 1 1 calc R U . . .
C4 C 0.72249(15) 0.09447(16) 0.21603(15) 0.0553(6) Uani 1 1 d . . . . .
H4 H 0.778203 0.112891 0.227160 0.066 Uiso 1 1 calc R U . . .
C13 C 0.31584(17) 0.33808(15) 0.18889(16) 0.0547(6) Uani 1 1 d . . . . .
H13 H 0.284035 0.364844 0.215461 0.066 Uiso 1 1 calc R U . . .
C1 C 0.55902(16) 0.04249(13) 0.18107(14) 0.0469(5) Uani 1 1 d . . . . .
H1 H 0.503066 0.024231 0.168838 0.056 Uiso 1 1 calc R U . . .
C32 C 0.54047(17) 0.38494(15) -0.2088(2) 0.0645(7) Uani 1 1 d . . . . .
C9 C 0.65381(18) 0.34260(15) 0.03202(19) 0.0594(7) Uani 1 1 d . . . . .
H9 H 0.651211 0.387360 0.000689 0.071 Uiso 1 1 calc R U . . .
C11 C 0.43569(15) 0.32780(12) 0.14536(14) 0.0430(5) Uani 1 1 d . . . . .
H11 H 0.485930 0.349126 0.142146 0.052 Uiso 1 1 calc R U . . .
C17 C 0.23075(13) 0.11946(13) 0.05165(14) 0.0428(5) Uani 1 1 d . . . . .
H17 H 0.188843 0.144238 0.067101 0.051 Uiso 1 1 calc R U . . .
C18 C 0.21257(15) 0.05041(14) 0.00815(16) 0.0503(6) Uani 1 1 d . . . . .
H18 H 0.157952 0.028386 -0.006425 0.060 Uiso 1 1 calc R U . . .
C10 C 0.57904(15) 0.30608(13) 0.03094(16) 0.0479(5) Uani 1 1 d . . . . .
H10 H 0.525835 0.327655 -0.000732 0.058 Uiso 1 1 calc R U . . .
C5 C 0.65139(13) 0.13547(13) 0.16260(12) 0.0396(5) Uani 1 1 d . . . . .
C19 C 0.27489(16) 0.01441(13) -0.01352(16) 0.0530(6) Uani 1 1 d . . . . .
H19 H 0.263500 -0.032544 -0.042286 0.064 Uiso 1 1 calc R U . . .
C20 C 0.35555(14) 0.04892(11) 0.00802(15) 0.0431(5) Uani 1 1 d . . . . .
H20 H 0.398071 0.024720 -0.006975 0.052 Uiso 1 1 calc R U . . .
C12 C 0.38931(17) 0.37025(13) 0.18360(15) 0.0520(6) Uani 1 1 d . . . . .
H12 H 0.407427 0.419370 0.205188 0.062 Uiso 1 1 calc R U . . .
O32 O 0.5633(4) 0.4449(3) -0.1601(4) 0.0801(16) Uani 0.5 1 d . . P A 1
O35 O 0.5871(4) 0.4430(3) -0.1937(5) 0.0819(17) Uani 0.5 1 d . . P A 2
C7 C 0.73418(15) 0.24345(17) 0.12483(17) 0.0584(6) Uani 1 1 d . . . . .
H7 H 0.786922 0.221659 0.157497 0.070 Uiso 1 1 calc R U . . .
C3 C 0.70959(19) 0.02702(16) 0.25188(16) 0.0638(8) Uani 1 1 d . . . . .
H3 H 0.756692 -0.000513 0.287806 0.077 Uiso 1 1 calc R U . . .
C8 C 0.73147(18) 0.31112(17) 0.0804(2) 0.0695(8) Uani 1 1 d . . . . .
H8 H 0.782631 0.335266 0.083342 0.083 Uiso 1 1 calc R U . . .
C2 C 0.62724(19) -0.00028(15) 0.23503(16) 0.0597(7) Uani 1 1 d . . . . .
H2 H 0.617606 -0.046083 0.259125 0.072 Uiso 1 1 calc R U . . .
N41 N 0.5528(3) 0.5093(3) 0.0987(3) 0.0526(11) Uani 0.5 1 d D . P B 1
O43 O 0.5728(3) 0.5780(3) 0.1084(4) 0.0948(16) Uani 0.5 1 d . . P B 1
O44 O 0.4921(3) 0.4841(4) 0.0357(3) 0.0995(16) Uani 0.5 1 d . . P B 1
O42 O 0.5939(6) 0.4573(4) 0.1489(5) 0.0518(13) Uani 0.5 1 d D . P B 1
O51 O 0.5818(8) 0.4779(6) 0.1374(8) 0.091(3) Uani 0.5 1 d . . P C 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'
Cu Cu 0.3201 1.2651 '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
N10 Cu1 N20 178.88(7) . .
N10 Cu1 N1 81.41(7) . .
N20 Cu1 N1 99.68(7) . .
N10 Cu1 N11 99.57(6) . .
N20 Cu1 N11 80.17(6) . .
N1 Cu1 N11 118.15(6) . .
N10 Cu1 O24 92.98(7) . .
N20 Cu1 O24 85.96(6) . .
N1 Cu1 O24 148.24(6) . .
N11 Cu1 O24 93.60(6) . .
N10 Cu1 O22 77.81(6) . .
N20 Cu1 O22 102.11(6) . .
N1 Cu1 O22 78.63(6) . .
N11 Cu1 O22 162.70(6) . .
O24 Cu1 O22 69.64(6) . .
O31 Fe2 O31 82.11(9) 2_654 .
O31 Fe2 O21 166.81(7) 2_654 .
O31 Fe2 O21 93.27(7) . .
O31 Fe2 O21 93.27(7) 2_654 2_654
O31 Fe2 O21 166.81(7) . 2_654
O21 Fe2 O21 93.78(9) . 2_654
O31 Fe2 O23 95.09(7) 2_654 2_654
O31 Fe2 O23 88.05(6) . 2_654
O21 Fe2 O23 97.09(6) . 2_654
O21 Fe2 O23 80.03(6) 2_654 2_654
O31 Fe2 O23 88.05(6) 2_654 .
O31 Fe2 O23 95.09(7) . .
O21 Fe2 O23 80.03(6) . .
O21 Fe2 O23 97.09(6) 2_654 .
O23 Fe2 O23 175.84(9) 2_654 .
C1 N1 C5 118.95(18) . .
C1 N1 Cu1 128.26(15) . .
C5 N1 Cu1 112.77(14) . .
C10 N10 C6 119.69(18) . .
C10 N10 Cu1 124.20(15) . .
C6 N10 Cu1 115.55(14) . .
C32 O31 Fe2 114.77(16) . .
C22 O21 Fe2 114.68(13) . .
C16 N20 C20 119.65(17) . .
C16 N20 Cu1 116.18(13) . .
C20 N20 Cu1 123.16(14) . .
C23 O24 Cu1 122.57(14) . .
C23 O23 Fe2 111.71(12) . .
C11 N11 C15 118.63(17) . .
C11 N11 Cu1 129.04(14) . .
C15 N11 Cu1 112.18(12) . .
N11 C15 C14 121.43(18) . .
N11 C15 C16 114.86(16) . .
C14 C15 C16 123.70(18) . .
N10 C6 C7 120.6(2) . .
N10 C6 C5 114.56(17) . .
C7 C6 C5 124.8(2) . .
O22 C22 O21 128.1(2) . .
O22 C22 C23 118.4(2) . .
O21 C22 C23 113.51(17) . .
N20 C16 C17 120.94(19) . .
N20 C16 C15 115.64(16) . .
C17 C16 C15 123.36(18) . .
O24 C23 O23 125.6(2) . .
O24 C23 C22 119.81(18) . .
O23 C23 C22 114.58(17) . .
C22 O22 Cu1 103.46(14) . .
C15 C14 C13 119.0(2) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C3 C4 C5 119.4(2) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C12 C13 C14 119.8(2) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
N1 C1 C2 122.8(2) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
O35 C32 O31 124.4(4) . .
O32 C32 O31 120.2(4) . .
O32 C32 C32 122.3(4) . 2_654
O31 C32 C32 114.10(14) . 2_654
C8 C9 C10 118.2(3) . .
C8 C9 H9 120.9 . .
C10 C9 H9 120.9 . .
N11 C11 C12 122.8(2) . .
N11 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C18 C17 C16 119.1(2) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C19 C18 C17 119.8(2) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
N10 C10 C9 122.1(2) . .
N10 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
N1 C5 C4 120.7(2) . .
N1 C5 C6 115.36(17) . .
C4 C5 C6 123.9(2) . .
C18 C19 C20 119.0(2) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
N20 C20 C19 121.5(2) . .
N20 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C13 C12 C11 118.2(2) . .
C13 C12 H12 120.9 . .
C11 C12 H12 120.9 . .
C6 C7 C8 119.2(2) . .
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
C2 C3 C4 120.2(2) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C9 C8 C7 120.1(2) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C3 C2 C1 118.0(2) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
O42 N41 O43 123.1(7) . .
O42 N41 O44 113.7(7) . .
O43 N41 O44 123.1(5) . .
N41 O44 O44 104.4(6) . 5_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N10 1.9695(16) .
Cu1 N20 1.9815(15) .
Cu1 N1 2.0466(16) .
Cu1 N11 2.1137(16) .
Cu1 O24 2.1097(14) .
Cu1 O22 2.6679(18) .
Fe2 O31 1.9750(14) 2_654
Fe2 O31 1.9750(14) .
Fe2 O21 2.0182(15) .
Fe2 O21 2.0182(15) 2_654
Fe2 O23 2.0383(14) 2_654
Fe2 O23 2.0384(14) .
N1 C1 1.338(3) .
N1 C5 1.351(3) .
N10 C10 1.335(3) .
N10 C6 1.354(3) .
O31 C32 1.276(3) .
O21 C22 1.273(3) .
N20 C16 1.344(2) .
N20 C20 1.341(3) .
O24 C23 1.234(2) .
O23 C23 1.265(2) .
N11 C11 1.340(3) .
N11 C15 1.345(2) .
C15 C14 1.384(3) .
C15 C16 1.481(3) .
C6 C7 1.377(3) .
C6 C5 1.478(3) .
C22 O22 1.217(3) .
C22 C23 1.557(3) .
C16 C17 1.390(3) .
C14 C13 1.381(3) .
C14 H14 0.9300 .
C4 C3 1.366(4) .
C4 C5 1.394(3) .
C4 H4 0.9300 .
C13 C12 1.371(4) .
C13 H13 0.9300 .
C1 C2 1.385(3) .
C1 H1 0.9300 .
C32 O35 1.236(6) .
C32 O32 1.294(6) .
C32 C32 1.551(6) 2_654
C9 C8 1.366(4) .
C9 C10 1.385(3) .
C9 H9 0.9300 .
C11 C12 1.381(3) .
C11 H11 0.9300 .
C17 C18 1.377(3) .
C17 H17 0.9300 .
C18 C19 1.364(4) .
C18 H18 0.9300 .
C10 H10 0.9300 .
C19 C20 1.388(3) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C12 H12 0.9300 .
C7 C8 1.383(4) .
C7 H7 0.9300 .
C3 C2 1.374(4) .
C3 H3 0.9300 .
C8 H8 0.9300 .
C2 H2 0.9300 .
N41 O42 1.256(6) .
N41 O43 1.227(6) .
N41 O44 1.254(7) .
O44 O44 1.438(10) 5_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C11 N11 C15 C14 -3.6(3) .
Cu1 N11 C15 C14 172.29(15) .
C11 N11 C15 C16 175.73(17) .
Cu1 N11 C15 C16 -8.39(19) .
C10 N10 C6 C7 1.4(3) .
Cu1 N10 C6 C7 173.17(18) .
C10 N10 C6 C5 -178.15(19) .
Cu1 N10 C6 C5 -6.4(2) .
Fe2 O21 C22 O22 -177.54(19) .
Fe2 O21 C22 C23 3.6(2) .
C20 N20 C16 C17 -0.5(3) .
Cu1 N20 C16 C17 168.29(15) .
C20 N20 C16 C15 -177.67(17) .
Cu1 N20 C16 C15 -8.8(2) .
N11 C15 C16 N20 11.6(2) .
C14 C15 C16 N20 -169.14(18) .
N11 C15 C16 C17 -165.48(18) .
C14 C15 C16 C17 13.8(3) .
Cu1 O24 C23 O23 -171.48(15) .
Cu1 O24 C23 C22 8.0(3) .
Fe2 O23 C23 O24 154.64(17) .
Fe2 O23 C23 C22 -24.9(2) .
O22 C22 C23 O24 16.3(3) .
O21 C22 C23 O24 -164.64(19) .
O22 C22 C23 O23 -164.12(19) .
O21 C22 C23 O23 14.9(3) .
O21 C22 O22 Cu1 156.97(19) .
C23 C22 O22 Cu1 -24.2(2) .
N11 C15 C14 C13 2.8(3) .
C16 C15 C14 C13 -176.46(19) .
C15 C14 C13 C12 -0.2(4) .
C5 N1 C1 C2 0.7(3) .
Cu1 N1 C1 C2 178.36(18) .
Fe2 O31 C32 O35 -153.3(5) .
Fe2 O31 C32 O32 163.0(4) .
Fe2 O31 C32 C32 3.3(4) 2_654
C15 N11 C11 C12 1.8(3) .
Cu1 N11 C11 C12 -173.24(17) .
N20 C16 C17 C18 0.2(3) .
C15 C16 C17 C18 177.06(19) .
C16 C17 C18 C19 0.5(3) .
C6 N10 C10 C9 -0.1(3) .
Cu1 N10 C10 C9 -171.12(19) .
C8 C9 C10 N10 -1.4(4) .
C1 N1 C5 C4 -0.2(3) .
Cu1 N1 C5 C4 -178.25(16) .
C1 N1 C5 C6 179.25(18) .
Cu1 N1 C5 C6 1.2(2) .
C3 C4 C5 N1 -0.3(3) .
C3 C4 C5 C6 -179.7(2) .
N10 C6 C5 N1 3.3(3) .
C7 C6 C5 N1 -176.2(2) .
N10 C6 C5 C4 -177.3(2) .
C7 C6 C5 C4 3.2(3) .
C17 C18 C19 C20 -0.8(4) .
C16 N20 C20 C19 0.3(3) .
Cu1 N20 C20 C19 -167.76(17) .
C18 C19 C20 N20 0.4(4) .
C14 C13 C12 C11 -1.5(4) .
N11 C11 C12 C13 0.7(4) .
N10 C6 C7 C8 -1.1(4) .
C5 C6 C7 C8 178.4(2) .
C5 C4 C3 C2 0.3(4) .
C10 C9 C8 C7 1.7(4) .
C6 C7 C8 C9 -0.4(4) .
C4 C3 C2 C1 0.1(4) .
N1 C1 C2 C3 -0.6(4) .
O42 N41 O44 O44 -126.3(8) 5_665
O43 N41 O44 O44 50.5(9) 5_665
