#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:56:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179944 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/39/7023900.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_7023900
loop_
_publ_author_name
'Nesterova, Oksana V.'
'Chygorin, Eduard N.'
'Kokozay, Vladimir N.'
'Bon, Volodymyr V.'
'Omelchenko, Irina V.'
'Shishkin, Oleg V.'
'Titiš, Ján'
'Boča, Roman'
'Pombeiro, Armando J. L.'
'Ozarowski, Andrew'
_publ_section_title
;
 Magnetic, high-field EPR studies and catalytic activity of Schiff base
 tetranuclear Cu(II)2Fe(III)2 complexes obtained by direct synthesis.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16909
_journal_page_last               16919
_journal_paper_doi               10.1039/c3dt51800k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C50 H58 Br4 Cu2 Fe2 N6 O18'
_chemical_formula_weight         1589.44
_chemical_name_systematic
;
?
;
_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                105.861(2)
_cell_angle_beta                 92.703(2)
_cell_angle_gamma                103.364(2)
_cell_formula_units_Z            1
_cell_length_a                   12.7243(5)
_cell_length_b                   12.8239(6)
_cell_length_c                   13.7739(6)
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.17
_cell_measurement_theta_min      2.38
_cell_volume                     2088.78(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_sigmaI/netI    0.1930
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25610
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.808
_exptl_absorpt_correction_T_max  0.6781
_exptl_absorpt_correction_T_min  0.5177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         8393
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0549
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                3745
_reflns_number_total             8393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51800k.txt
_cod_data_source_block           531
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023900
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
Cu1 Cu 0.54240(6) 0.29149(6) 0.71944(5) 0.0264(2) Uani 1 1 d . . .
Fe1 Fe 0.55586(7) 0.05763(7) 0.60801(6) 0.0255(2) Uani 1 1 d . . .
Br1 Br 0.49680(6) 0.80586(5) 1.09173(5) 0.0380(2) Uani 1 1 d . . .
Br2 Br 0.12762(7) 0.19713(7) 0.08846(7) 0.0710(3) Uani 1 1 d . . .
N1 N 0.6666(4) 0.4105(4) 0.7921(3) 0.0253(12) Uani 1 1 d . . .
N2 N 0.3155(4) 0.0178(4) 0.4389(3) 0.0230(11) Uani 1 1 d . . .
N3 N 0.0614(5) 0.2135(6) 0.8469(4) 0.0558(17) Uani 1 1 d . . .
O1 O 0.4390(3) 0.3734(3) 0.7570(3) 0.0297(10) Uani 1 1 d . . .
O2 O 0.6488(3) 0.2111(3) 0.6695(3) 0.0262(10) Uani 1 1 d . . .
O3 O 0.4482(3) 0.1503(3) 0.6375(3) 0.0257(10) Uani 1 1 d . . .
O4 O 0.4359(3) -0.0072(3) 0.2722(3) 0.0326(11) Uani 1 1 d . . .
O5 O 0.4335(3) -0.0729(3) 0.5340(3) 0.0224(9) Uani 1 1 d . . .
O6A O 0.1067(4) -0.1053(4) 0.4607(4) 0.0487(16) Uani 0.849(6) 1 d PD A 1
H6AA H 0.0392 -0.1182 0.4631 0.073 Uiso 0.849(6) 1 calc PR A 1
O6B O 0.123(2) -0.044(2) 0.6237(17) 0.0487(16) Uani 0.151(6) 1 d PD A 2
H6BA H 0.0553 -0.0564 0.6188 0.073 Uiso 0.151(6) 1 calc PR A 2
O7 O 0.8500(3) 0.4091(3) 0.9365(3) 0.0364(11) Uani 1 1 d . . .
H7A H 0.8527 0.4659 0.9855 0.055 Uiso 1 1 calc R . .
O8 O 0.8190(3) 0.5410(4) 0.6910(3) 0.0519(13) Uani 1 1 d . . .
H8A H 0.8319 0.5595 0.6379 0.078 Uiso 1 1 calc R . .
O9 O 0.1369(4) 0.3948(4) 0.9261(4) 0.0680(16) Uani 1 1 d . . .
C1 C 0.4834(5) 0.6705(5) 0.9850(4) 0.0284(15) Uani 1 1 d . . .
C2 C 0.5736(5) 0.6326(5) 0.9570(4) 0.0242(14) Uani 1 1 d . . .
H2 H 0.6437 0.6749 0.9902 0.029 Uiso 1 1 calc R . .
C3 C 0.5623(4) 0.5330(5) 0.8805(4) 0.0230(14) Uani 1 1 d . . .
C4 C 0.4580(5) 0.4694(5) 0.8295(4) 0.0234(14) Uani 1 1 d . . .
C5 C 0.3689(5) 0.5109(5) 0.8608(4) 0.0321(16) Uani 1 1 d . . .
H5 H 0.2981 0.4705 0.8280 0.039 Uiso 1 1 calc R . .
C6 C 0.3814(5) 0.6097(5) 0.9384(5) 0.0339(16) Uani 1 1 d . . .
H6 H 0.3194 0.6353 0.9594 0.041 Uiso 1 1 calc R . .
C7 C 0.6605(5) 0.5016(5) 0.8570(4) 0.0272(15) Uani 1 1 d . . .
H7 H 0.7268 0.5521 0.8921 0.033 Uiso 1 1 calc R . .
C8 C 0.7719(4) 0.3858(5) 0.7638(4) 0.0268(15) Uani 1 1 d . . .
C9 C 0.7482(5) 0.2571(5) 0.7337(5) 0.0286(15) Uani 1 1 d . . .
H9A H 0.8077 0.2321 0.6979 0.034 Uiso 1 1 calc R . .
H9B H 0.7433 0.2314 0.7953 0.034 Uiso 1 1 calc R . .
C10 C 0.7984(5) 0.4238(5) 0.6690(5) 0.0396(18) Uani 1 1 d . . .
H10A H 0.8630 0.3996 0.6436 0.048 Uiso 1 1 calc R . .
H10B H 0.7365 0.3877 0.6148 0.048 Uiso 1 1 calc R . .
C11 C 0.8670(5) 0.4411(5) 0.8483(5) 0.0354(17) Uani 1 1 d . . .
H11A H 0.9335 0.4216 0.8228 0.043 Uiso 1 1 calc R . .
H11B H 0.8795 0.5235 0.8654 0.043 Uiso 1 1 calc R . .
C12 C 0.2254(5) 0.1376(5) 0.1524(5) 0.0430(18) Uani 1 1 d . . .
C13 C 0.2138(5) 0.1235(5) 0.2443(5) 0.0393(17) Uani 1 1 d . . .
H13 H 0.1568 0.1465 0.2795 0.047 Uiso 1 1 calc R . .
C14 C 0.2829(5) 0.0760(5) 0.2898(5) 0.0279(15) Uani 1 1 d . . .
C15 C 0.3666(5) 0.0400(5) 0.2361(5) 0.0341(16) Uani 1 1 d . . .
C16 C 0.3805(5) 0.0577(5) 0.1391(5) 0.0397(17) Uani 1 1 d . . .
H16 H 0.4387 0.0373 0.1041 0.048 Uiso 1 1 calc R . .
C17 C 0.3105(6) 0.1040(5) 0.0960(5) 0.0446(19) Uani 1 1 d . . .
H17 H 0.3180 0.1137 0.0305 0.053 Uiso 1 1 calc R . .
C18 C 0.2645(4) 0.0637(5) 0.3875(5) 0.0279(15) Uani 1 1 d . . .
H18 H 0.2079 0.0929 0.4179 0.033 Uiso 1 1 calc R . .
C19 C 0.2842(5) 0.0119(5) 0.5401(4) 0.0243(14) Uani 1 1 d . A .
C20 C 0.3365(5) 0.1242(5) 0.6209(4) 0.0259(15) Uani 1 1 d . . .
H20A H 0.3147 0.1847 0.5998 0.031 Uiso 1 1 calc R . .
H20B H 0.3072 0.1222 0.6858 0.031 Uiso 1 1 calc R . .
C21 C 0.3279(5) -0.0816(5) 0.5630(4) 0.0285(15) Uani 1 1 d . . .
H21A H 0.3297 -0.0746 0.6365 0.034 Uiso 1 1 calc R . .
H21B H 0.2797 -0.1556 0.5249 0.034 Uiso 1 1 calc R . .
C22 C 0.1590(5) -0.0155(5) 0.5423(5) 0.0359(17) Uani 1 1 d D . .
H22A H 0.1416 -0.0330 0.6063 0.043 Uiso 1 1 calc R A 1
H22B H 0.1326 0.0508 0.5406 0.043 Uiso 1 1 calc R A 1
C23 C 0.0569(6) 0.3127(7) 0.9056(6) 0.048(2) Uani 1 1 d . . .
C24 C 0.1632(8) 0.1914(9) 0.8108(8) 0.150(5) Uani 1 1 d . . .
H24A H 0.2246 0.2538 0.8477 0.225 Uiso 1 1 calc R . .
H24B H 0.1606 0.1839 0.7379 0.225 Uiso 1 1 calc R . .
H24C H 0.1723 0.1219 0.8226 0.225 Uiso 1 1 calc R . .
C25 C -0.0307(7) 0.1188(7) 0.8202(7) 0.094(3) Uani 1 1 d . . .
H25A H -0.0901 0.1379 0.8584 0.141 Uiso 1 1 calc R . .
H25B H -0.0109 0.0557 0.8368 0.141 Uiso 1 1 calc R . .
H25C H -0.0542 0.0980 0.7472 0.141 Uiso 1 1 calc R . .
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'
Br Br -0.2901 2.4595 '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
O1 Cu1 O2 174.73(16) . .
O1 Cu1 N1 95.69(18) . .
O2 Cu1 N1 84.85(18) . .
O1 Cu1 O3 100.00(16) . .
O2 Cu1 O3 79.56(15) . .
N1 Cu1 O3 164.31(17) . .
O4 Fe1 O2 96.88(16) 2_656 .
O4 Fe1 O5 93.74(16) 2_656 .
O2 Fe1 O5 163.42(14) . .
O4 Fe1 O3 102.47(15) 2_656 .
O2 Fe1 O3 76.87(15) . .
O5 Fe1 O3 88.45(15) . .
O4 Fe1 O5 163.39(15) 2_656 2_656
O2 Fe1 O5 91.63(15) . 2_656
O5 Fe1 O5 81.45(16) . 2_656
O3 Fe1 O5 93.33(14) . 2_656
O4 Fe1 N2 87.26(16) 2_656 2_656
O2 Fe1 N2 96.17(16) . 2_656
O5 Fe1 N2 97.02(16) . 2_656
O3 Fe1 N2 168.54(17) . 2_656
O5 Fe1 N2 77.63(15) 2_656 2_656
C7 N1 C8 123.1(5) . .
C7 N1 Cu1 124.4(4) . .
C8 N1 Cu1 112.5(3) . .
C18 N2 C19 119.7(5) . .
C18 N2 Fe1 125.8(4) . 2_656
C19 N2 Fe1 114.4(3) . 2_656
C23 N3 C25 122.1(7) . .
C23 N3 C24 122.2(7) . .
C25 N3 C24 115.5(7) . .
C4 O1 Cu1 124.6(3) . .
C9 O2 Cu1 110.6(3) . .
C9 O2 Fe1 134.5(3) . .
Cu1 O2 Fe1 101.35(17) . .
C20 O3 Cu1 126.3(3) . .
C20 O3 Fe1 132.7(3) . .
Cu1 O3 Fe1 100.34(16) . .
C15 O4 Fe1 132.6(4) . 2_656
C21 O5 Fe1 120.5(3) . .
C21 O5 Fe1 113.2(3) . 2_656
Fe1 O5 Fe1 98.55(16) . 2_656
C22 O6A H6AA 109.5 . .
C22 O6B H6BA 109.5 . .
C11 O7 H7A 109.5 . .
C10 O8 H8A 109.5 . .
C6 C1 C2 120.5(5) . .
C6 C1 Br1 118.6(5) . .
C2 C1 Br1 120.9(5) . .
C1 C2 C3 120.3(5) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C2 C3 C4 120.5(5) . .
C2 C3 C7 115.9(5) . .
C4 C3 C7 123.6(5) . .
O1 C4 C5 117.9(5) . .
O1 C4 C3 125.0(5) . .
C5 C4 C3 117.1(5) . .
C6 C5 C4 121.6(6) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C1 C6 C5 119.9(6) . .
C1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
N1 C7 C3 125.2(6) . .
N1 C7 H7 117.4 . .
C3 C7 H7 117.4 . .
N1 C8 C11 114.2(5) . .
N1 C8 C10 108.0(4) . .
C11 C8 C10 110.0(5) . .
N1 C8 C9 104.6(4) . .
C11 C8 C9 111.4(5) . .
C10 C8 C9 108.4(5) . .
O2 C9 C8 108.6(4) . .
O2 C9 H9A 110.0 . .
C8 C9 H9A 110.0 . .
O2 C9 H9B 110.0 . .
C8 C9 H9B 110.0 . .
H9A C9 H9B 108.4 . .
O8 C10 C8 111.2(5) . .
O8 C10 H10A 109.4 . .
C8 C10 H10A 109.4 . .
O8 C10 H10B 109.4 . .
C8 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
O7 C11 C8 113.4(5) . .
O7 C11 H11A 108.9 . .
C8 C11 H11A 108.9 . .
O7 C11 H11B 108.9 . .
C8 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C13 C12 C17 121.1(6) . .
C13 C12 Br2 121.7(6) . .
C17 C12 Br2 117.2(5) . .
C12 C13 C14 121.9(6) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C13 C14 C15 118.8(6) . .
C13 C14 C18 118.2(6) . .
C15 C14 C18 123.1(5) . .
O4 C15 C14 123.5(5) . .
O4 C15 C16 117.2(6) . .
C14 C15 C16 119.3(5) . .
C17 C16 C15 120.4(6) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C12 118.5(6) . .
C16 C17 H17 120.8 . .
C12 C17 H17 120.8 . .
N2 C18 C14 127.3(5) . .
N2 C18 H18 116.4 . .
C14 C18 H18 116.4 . .
N2 C19 C21 106.3(4) . .
N2 C19 C20 109.8(4) . .
C21 C19 C20 110.0(5) . .
N2 C19 C22 112.5(5) . .
C21 C19 C22 109.4(5) . .
C20 C19 C22 108.9(4) . .
O3 C20 C19 114.8(4) . .
O3 C20 H20A 108.6 . .
C19 C20 H20A 108.6 . .
O3 C20 H20B 108.6 . .
C19 C20 H20B 108.6 . .
H20A C20 H20B 107.6 . .
O5 C21 C19 108.9(5) . .
O5 C21 H21A 109.9 . .
C19 C21 H21A 109.9 . .
O5 C21 H21B 109.9 . .
C19 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
O6B C22 O6A 104.6(13) . .
O6B C22 C19 115.9(13) . .
O6A C22 C19 111.2(5) . .
O6B C22 H22A 6.7 . .
O6A C22 H22A 109.4 . .
C19 C22 H22A 109.4 . .
O6B C22 H22B 106.1 . .
O6A C22 H22B 109.4 . .
C19 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
O9 C23 N3 121.4(7) . .
N3 C24 H24A 109.5 . .
N3 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N3 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.873(3) .
Cu1 O2 1.928(3) .
Cu1 N1 1.931(5) .
Cu1 O3 1.935(4) .
Fe1 O4 1.937(4) 2_656
Fe1 O2 1.977(4) .
Fe1 O5 1.994(4) .
Fe1 O3 1.999(3) .
Fe1 O5 2.026(3) 2_656
Fe1 N2 2.127(4) 2_656
Br1 C1 1.910(6) .
Br2 C12 1.900(6) .
N1 C7 1.284(6) .
N1 C8 1.491(7) .
N2 C18 1.277(6) .
N2 C19 1.485(7) .
N2 Fe1 2.127(4) 2_656
N3 C23 1.324(8) .
N3 C25 1.428(9) .
N3 C24 1.469(9) .
O1 C4 1.319(6) .
O2 C9 1.412(6) .
O3 C20 1.375(6) .
O4 C15 1.328(6) .
O4 Fe1 1.937(4) 2_656
O5 C21 1.409(6) .
O5 Fe1 2.026(3) 2_656
O6A C22 1.378(7) .
O6A H6AA 0.8400 .
O6B C22 1.338(17) .
O6B H6BA 0.8400 .
O7 C11 1.395(7) .
O7 H7A 0.8400 .
O8 C10 1.407(7) .
O8 H8A 0.8400 .
O9 C23 1.241(8) .
C1 C6 1.372(8) .
C1 C2 1.377(7) .
C2 C3 1.389(7) .
C2 H2 0.9500 .
C3 C4 1.421(8) .
C3 C7 1.423(7) .
C4 C5 1.398(7) .
C5 C6 1.388(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C11 1.530(8) .
C8 C10 1.539(8) .
C8 C9 1.540(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.336(8) .
C12 C17 1.440(9) .
C13 C14 1.395(8) .
C13 H13 0.9500 .
C14 C15 1.417(8) .
C14 C18 1.420(8) .
C15 C16 1.427(8) .
C16 C17 1.374(8) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C21 1.531(7) .
C19 C20 1.538(7) .
C19 C22 1.553(8) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
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_1
_geom_torsion_site_symmetry_4
O1 Cu1 N1 C7 11.3(5) . .
O2 Cu1 N1 C7 -173.9(5) . .
O3 Cu1 N1 C7 -167.6(5) . .
O1 Cu1 N1 C8 -168.0(4) . .
O2 Cu1 N1 C8 6.7(4) . .
O3 Cu1 N1 C8 13.0(9) . .
O2 Cu1 O1 C4 -109.0(18) . .
N1 Cu1 O1 C4 -13.4(4) . .
O3 Cu1 O1 C4 166.3(4) . .
O1 Cu1 O2 C9 116.7(18) . .
N1 Cu1 O2 C9 20.6(4) . .
O3 Cu1 O2 C9 -157.7(4) . .
O1 Cu1 O2 Fe1 -96.3(18) . .
N1 Cu1 O2 Fe1 167.62(19) . .
O3 Cu1 O2 Fe1 -10.66(16) . .
O4 Fe1 O2 C9 43.6(5) 2_656 .
O5 Fe1 O2 C9 173.1(5) . .
O3 Fe1 O2 C9 144.8(5) . .
O5 Fe1 O2 C9 -122.1(5) 2_656 .
N2 Fe1 O2 C9 -44.4(5) 2_656 .
O4 Fe1 O2 Cu1 -90.83(17) 2_656 .
O5 Fe1 O2 Cu1 38.6(6) . .
O3 Fe1 O2 Cu1 10.42(15) . .
O5 Fe1 O2 Cu1 103.46(17) 2_656 .
N2 Fe1 O2 Cu1 -178.81(17) 2_656 .
O1 Cu1 O3 C20 -3.1(4) . .
O2 Cu1 O3 C20 -177.7(4) . .
N1 Cu1 O3 C20 175.9(6) . .
O1 Cu1 O3 Fe1 -174.82(16) . .
O2 Cu1 O3 Fe1 10.51(16) . .
N1 Cu1 O3 Fe1 4.2(7) . .
O4 Fe1 O3 C20 -87.0(5) 2_656 .
O2 Fe1 O3 C20 178.7(5) . .
O5 Fe1 O3 C20 6.5(4) . .
O5 Fe1 O3 C20 87.8(5) 2_656 .
N2 Fe1 O3 C20 125.3(8) 2_656 .
O4 Fe1 O3 Cu1 83.92(19) 2_656 .
O2 Fe1 O3 Cu1 -10.35(16) . .
O5 Fe1 O3 Cu1 177.41(16) . .
O5 Fe1 O3 Cu1 -101.24(17) 2_656 .
N2 Fe1 O3 Cu1 -63.8(9) 2_656 .
O4 Fe1 O5 C21 72.5(4) 2_656 .
O2 Fe1 O5 C21 -57.3(7) . .
O3 Fe1 O5 C21 -29.9(3) . .
O5 Fe1 O5 C21 -123.5(4) 2_656 .
N2 Fe1 O5 C21 160.2(3) 2_656 .
O4 Fe1 O5 Fe1 -164.00(15) 2_656 2_656
O2 Fe1 O5 Fe1 66.2(6) . 2_656
O3 Fe1 O5 Fe1 93.60(15) . 2_656
O5 Fe1 O5 Fe1 0.0 2_656 2_656
N2 Fe1 O5 Fe1 -76.30(17) 2_656 2_656
C6 C1 C2 C3 0.7(9) . .
Br1 C1 C2 C3 178.8(4) . .
C1 C2 C3 C4 0.5(8) . .
C1 C2 C3 C7 179.6(5) . .
Cu1 O1 C4 C5 -169.2(4) . .
Cu1 O1 C4 C3 9.2(8) . .
C2 C3 C4 O1 -179.2(5) . .
C7 C3 C4 O1 1.8(9) . .
C2 C3 C4 C5 -0.8(8) . .
C7 C3 C4 C5 -179.8(5) . .
O1 C4 C5 C6 178.3(5) . .
C3 C4 C5 C6 -0.3(8) . .
C2 C1 C6 C5 -1.8(9) . .
Br1 C1 C6 C5 -179.9(4) . .
C4 C5 C6 C1 1.5(9) . .
C8 N1 C7 C3 174.7(5) . .
Cu1 N1 C7 C3 -4.6(8) . .
C2 C3 C7 N1 176.8(5) . .
C4 C3 C7 N1 -4.2(9) . .
C7 N1 C8 C11 29.2(8) . .
Cu1 N1 C8 C11 -151.4(4) . .
C7 N1 C8 C10 -93.5(6) . .
Cu1 N1 C8 C10 85.9(5) . .
C7 N1 C8 C9 151.3(5) . .
Cu1 N1 C8 C9 -29.3(5) . .
Cu1 O2 C9 C8 -42.4(5) . .
Fe1 O2 C9 C8 -173.9(3) . .
N1 C8 C9 O2 45.7(6) . .
C11 C8 C9 O2 169.6(4) . .
C10 C8 C9 O2 -69.3(6) . .
N1 C8 C10 O8 66.2(6) . .
C11 C8 C10 O8 -59.0(6) . .
C9 C8 C10 O8 178.9(5) . .
N1 C8 C11 O7 59.6(6) . .
C10 C8 C11 O7 -178.8(5) . .
C9 C8 C11 O7 -58.6(6) . .
C17 C12 C13 C14 0.0(10) . .
Br2 C12 C13 C14 177.6(5) . .
C12 C13 C14 C15 -1.1(9) . .
C12 C13 C14 C18 -179.8(6) . .
Fe1 O4 C15 C14 7.2(9) 2_656 .
Fe1 O4 C15 C16 -174.7(4) 2_656 .
C13 C14 C15 O4 -179.3(5) . .
C18 C14 C15 O4 -0.7(9) . .
C13 C14 C15 C16 2.6(9) . .
C18 C14 C15 C16 -178.8(5) . .
O4 C15 C16 C17 178.7(5) . .
C14 C15 C16 C17 -3.1(9) . .
C15 C16 C17 C12 2.1(9) . .
C13 C12 C17 C16 -0.5(10) . .
Br2 C12 C17 C16 -178.2(5) . .
C19 N2 C18 C14 -179.6(5) . .
Fe1 N2 C18 C14 -1.0(9) 2_656 .
C13 C14 C18 N2 176.5(6) . .
C15 C14 C18 N2 -2.1(10) . .
C18 N2 C19 C21 159.6(5) . .
Fe1 N2 C19 C21 -19.1(5) 2_656 .
C18 N2 C19 C20 -81.5(6) . .
Fe1 N2 C19 C20 99.8(4) 2_656 .
C18 N2 C19 C22 39.9(7) . .
Fe1 N2 C19 C22 -138.8(4) 2_656 .
Cu1 O3 C20 C19 171.5(3) . .
Fe1 O3 C20 C19 -19.6(7) . .
N2 C19 C20 O3 -65.7(6) . .
C21 C19 C20 O3 51.0(6) . .
C22 C19 C20 O3 170.8(5) . .
Fe1 O5 C21 C19 67.1(5) . .
Fe1 O5 C21 C19 -49.0(5) 2_656 .
N2 C19 C21 O5 42.4(6) . .
C20 C19 C21 O5 -76.4(5) . .
C22 C19 C21 O5 164.0(4) . .
N2 C19 C22 O6B 167.4(15) . .
C21 C19 C22 O6B 49.5(15) . .
C20 C19 C22 O6B -70.7(15) . .
N2 C19 C22 O6A 48.2(6) . .
C21 C19 C22 O6A -69.7(6) . .
C20 C19 C22 O6A 170.1(5) . .
C25 N3 C23 O9 -178.2(7) . .
C24 N3 C23 O9 6.2(12) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.033 0.500 0.500 796 377 ' '
