#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316741.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_4316741
loop_
_publ_author_name
'Ling-Chen Kang'
'Xin Chen'
'Hui-Sheng Wang'
'Yi-Zhi Li'
'You Song'
'Jing-Lin Zuo'
'Xiao-Zeng You'
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Two Kinds of Unique
 Heterometallic Chains with Mixed-Bridging Ligands of Tricyanometalate and
 Alkoxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9275
_journal_page_last               9282
_journal_paper_doi               10.1021/ic100861n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C33 H39 B2 Cu2 F3 Fe2 N20 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C37 H45 B2 Cu2 F3 Fe2 N22 O4'
_chemical_formula_weight         1179.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.002(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.163(2)
_cell_length_b                   10.1014(12)
_cell_length_c                   27.227(2)
_cell_measurement_temperature    291(2)
_cell_volume                     4984.1(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26142
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.7553
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2000;bruker
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0255P)²+10.1458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                8025
_reflns_number_total             9734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100861n_si_002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4984.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.01587(3) 0.90877(5) 0.64404(2) 0.02194(12) Uani 1 1 d . . .
Fe2 Fe 0.53093(3) 0.29193(5) 0.626786(19) 0.01842(11) Uani 1 1 d . . .
Cu2 Cu 0.38255(2) 0.44758(5) 0.721317(19) 0.02504(11) Uani 1 1 d . . .
Cu1 Cu 0.20628(2) 0.55358(5) 0.701585(19) 0.02677(11) Uani 1 1 d . . .
B1 B -0.1366(2) 0.9287(5) 0.5433(2) 0.0349(11) Uani 1 1 d . . .
H1 H -0.1849 0.9354 0.5115 0.042 Uiso 1 1 d R . .
B2 B 0.6570(3) 0.3999(5) 0.6049(2) 0.0364(11) Uani 1 1 d . . .
H2 H 0.6971 0.4353 0.5976 0.044 Uiso 1 1 d R . .
C1 C 0.0838(2) 0.7652(4) 0.66651(16) 0.0246(8) Uani 1 1 d . . .
C2 C 0.0400(2) 0.9291(5) 0.71983(17) 0.0392(10) Uani 1 1 d . . .
C3 C 0.0943(2) 1.0269(4) 0.65407(17) 0.0314(9) Uani 1 1 d . . .
C4 C 0.48141(19) 0.3699(3) 0.66527(15) 0.0203(7) Uani 1 1 d . . .
C5 C 0.4621(2) 0.6393(4) 0.82763(17) 0.0314(9) Uani 1 1 d . . .
C6 C 0.4367(2) 0.2392(4) 0.57142(16) 0.0334(9) Uani 1 1 d . . .
C7 C -0.0491(2) 1.1777(4) 0.64505(19) 0.0404(10) Uani 1 1 d . . .
H7 H -0.0115 1.2054 0.6781 0.048 Uiso 1 1 calc R . .
C8 C -0.1110(3) 1.2527(5) 0.6121(2) 0.0528(13) Uani 1 1 d . . .
H8 H -0.1225 1.3382 0.6185 0.063 Uiso 1 1 calc R . .
C9 C -0.1496(2) 1.1759(5) 0.5701(2) 0.0438(11) Uani 1 1 d . . .
H9 H -0.1941 1.1977 0.5407 0.053 Uiso 1 1 calc R . .
C10 C 0.0357(2) 0.8392(4) 0.54234(17) 0.0335(9) Uani 1 1 d . . .
H10 H 0.0862 0.8237 0.5602 0.040 Uiso 1 1 calc R . .
C11 C -0.0083(3) 0.8263(4) 0.48635(18) 0.0433(11) Uani 1 1 d . . .
H11 H 0.0066 0.7978 0.4603 0.052 Uiso 1 1 calc R . .
C12 C -0.0758(3) 0.8631(5) 0.47764(17) 0.0436(12) Uani 1 1 d . . .
H12 H -0.1166 0.8675 0.4437 0.052 Uiso 1 1 calc R . .
C13 C -0.0865(2) 0.7040(5) 0.65642(18) 0.0396(10) Uani 1 1 d . . .
H13 H -0.0527 0.6702 0.6898 0.048 Uiso 1 1 calc R . .
C14 C -0.1581(3) 0.6608(5) 0.6277(2) 0.0499(13) Uani 1 1 d . . .
H14 H -0.1813 0.5916 0.6366 0.060 Uiso 1 1 calc R . .
C15 C -0.1877(3) 0.7435(5) 0.58270(19) 0.0466(12) Uani 1 1 d . . .
H15 H -0.2361 0.7404 0.5558 0.056 Uiso 1 1 calc R . .
C16 C 0.5720(2) 0.0873(4) 0.56246(17) 0.0362(10) Uani 1 1 d . . .
H16 H 0.5375 0.0239 0.5606 0.043 Uiso 1 1 calc R . .
C17 C 0.6197(3) 0.0728(5) 0.54065(19) 0.0476(12) Uani 1 1 d . . .
H17 H 0.6260 -0.0011 0.5228 0.057 Uiso 1 1 calc R . .
C18 C 0.6565(3) 0.1888(5) 0.55025(19) 0.0457(12) Uani 1 1 d . . .
H18 H 0.6910 0.2116 0.5377 0.055 Uiso 1 1 calc R . .
C19 C 0.4790(2) 0.5559(4) 0.56752(17) 0.0377(10) Uani 1 1 d . . .
H19 H 0.4325 0.5562 0.5668 0.045 Uiso 1 1 calc R . .
C20 C 0.5057(3) 0.6543(5) 0.54804(19) 0.0479(12) Uani 1 1 d . . .
H20 H 0.4822 0.7334 0.5326 0.058 Uiso 1 1 calc R . .
C21 C 0.5733(3) 0.6151(5) 0.55549(19) 0.0505(13) Uani 1 1 d . . .
H21 H 0.6045 0.6613 0.5445 0.061 Uiso 1 1 calc R . .
C22 C 0.6602(2) 0.3431(4) 0.73505(17) 0.0347(10) Uani 1 1 d . . .
H22 H 0.6367 0.3146 0.7559 0.042 Uiso 1 1 calc R . .
C23 C 0.7320(2) 0.3893(5) 0.75597(19) 0.0426(11) Uani 1 1 d . . .
H23 H 0.7662 0.3971 0.7924 0.051 Uiso 1 1 calc R . .
C24 C 0.7405(2) 0.4201(4) 0.71110(18) 0.0352(10) Uani 1 1 d . . .
H24 H 0.7832 0.4560 0.7115 0.042 Uiso 1 1 calc R . .
C25 C 0.1214(3) 0.4296(6) 0.7524(2) 0.0592(16) Uani 1 1 d . . .
H25A H 0.1099 0.3611 0.7255 0.089 Uiso 1 1 calc R . .
H25B H 0.0851 0.4987 0.7384 0.089 Uiso 1 1 calc R . .
H25C H 0.1211 0.3934 0.7849 0.089 Uiso 1 1 calc R . .
C26 C 0.2070(3) 0.5866(6) 0.81075(19) 0.0573(14) Uani 1 1 d . . .
H26A H 0.1966 0.6736 0.7950 0.086 Uiso 1 1 calc R . .
H26B H 0.2577 0.5820 0.8374 0.086 Uiso 1 1 calc R . .
H26C H 0.1755 0.5681 0.8280 0.086 Uiso 1 1 calc R . .
C27 C 0.2459(3) 0.3822(5) 0.7845(2) 0.0559(14) Uani 1 1 d . . .
H27A H 0.2239 0.3093 0.7954 0.067 Uiso 1 1 calc R . .
H27B H 0.2863 0.4151 0.8176 0.067 Uiso 1 1 calc R . .
C28 C 0.2786(3) 0.3258(5) 0.7501(2) 0.0506(13) Uani 1 1 d . . .
H28 H 0.2465 0.2656 0.7212 0.061 Uiso 1 1 calc R . .
C29 C 0.3565(3) 0.2677(6) 0.7899(2) 0.0559(14) Uani 1 1 d . . .
H29A H 0.3808 0.3233 0.8219 0.067 Uiso 1 1 calc R . .
H29B H 0.3520 0.1787 0.8014 0.067 Uiso 1 1 calc R . .
C30 C 0.3768(3) 0.1593(5) 0.7157(2) 0.0549(14) Uani 1 1 d . . .
H30A H 0.3804 0.0763 0.7339 0.082 Uiso 1 1 calc R . .
H30B H 0.4095 0.1589 0.6986 0.082 Uiso 1 1 calc R . .
H30C H 0.3270 0.1721 0.6884 0.082 Uiso 1 1 calc R . .
C31 C 0.4737(2) 0.2395(5) 0.7976(2) 0.0507(13) Uani 1 1 d . . .
H31A H 0.5079 0.2582 0.7827 0.076 Uiso 1 1 calc R . .
H31B H 0.4776 0.1479 0.8079 0.076 Uiso 1 1 calc R . .
H31C H 0.4850 0.2939 0.8291 0.076 Uiso 1 1 calc R . .
C32 C 0.2935(2) 0.6645(4) 0.64807(16) 0.0326(9) Uani 1 1 d . . .
C33 C 0.2983(3) 0.7783(5) 0.6124(2) 0.0461(12) Uani 1 1 d . . .
C34 C 0.0146(3) 0.5041(5) 0.4215(2) 0.0610(15) Uani 1 1 d . . .
H34B H -0.0225 0.4364 0.4087 0.092 Uiso 1 1 calc R . .
H34C H 0.0449 0.4974 0.4025 0.092 Uiso 1 1 calc R . .
H34A H -0.0086 0.5895 0.4148 0.092 Uiso 1 1 calc R . .
C35 C 0.0605(3) 0.4874(5) 0.4802(2) 0.0544(13) Uani 1 1 d . . .
C36 C 0.2677(3) 0.3490(5) 0.5801(2) 0.0529(13) Uani 1 1 d . . .
H36A H 0.3003 0.2811 0.5789 0.079 Uiso 1 1 calc R . .
H36B H 0.2208 0.3107 0.5730 0.079 Uiso 1 1 calc R . .
H36C H 0.2886 0.3896 0.6156 0.079 Uiso 1 1 calc R . .
C37 C 0.2576(3) 0.4490(6) 0.5386(2) 0.0576(14) Uani 1 1 d . . .
F1 F 0.23361(15) 0.8124(3) 0.57341(12) 0.0551(8) Uani 1 1 d . . .
F2 F 0.33686(15) 0.7586(3) 0.58633(11) 0.0562(8) Uani 1 1 d . . .
F3 F 0.32501(17) 0.8844(3) 0.63949(13) 0.0623(8) Uani 1 1 d . . .
N1 N 0.12401(17) 0.6749(3) 0.67968(13) 0.0300(7) Uani 1 1 d . . .
N2 N 0.0556(2) 0.9388(4) 0.76537(14) 0.0374(8) Uani 1 1 d . . .
N3 N 0.13904(17) 1.1085(4) 0.65940(15) 0.0370(9) Uani 1 1 d . . .
N4 N 0.44949(17) 0.4073(3) 0.68933(13) 0.0263(7) Uani 1 1 d . . .
N5 N 0.4506(2) 0.5575(4) 0.79750(14) 0.0372(8) Uani 1 1 d . . .
N6 N 0.38053(18) 0.2093(3) 0.53813(14) 0.0318(8) Uani 1 1 d . . .
N7 N -0.05240(17) 1.0651(3) 0.62267(14) 0.0309(7) Uani 1 1 d . . .
N8 N -0.11439(19) 1.0635(4) 0.57694(15) 0.0381(8) Uani 1 1 d . . .
N9 N -0.00660(16) 0.8774(3) 0.56587(13) 0.0290(7) Uani 1 1 d . . .
N10 N -0.07566(18) 0.8936(4) 0.52703(14) 0.0368(8) Uani 1 1 d . . .
N11 N -0.07329(17) 0.7990(3) 0.62970(13) 0.0295(7) Uani 1 1 d . . .
N12 N -0.13673(18) 0.8278(3) 0.58361(14) 0.0329(8) Uani 1 1 d . . .
N13 N 0.58030(17) 0.2030(3) 0.58692(13) 0.0301(7) Uani 1 1 d . . .
N14 N 0.63504(17) 0.2658(4) 0.58089(14) 0.0342(8) Uani 1 1 d . . .
N15 N 0.52889(18) 0.4558(3) 0.58852(14) 0.0334(8) Uani 1 1 d . . .
N16 N 0.58866(19) 0.4944(3) 0.58218(14) 0.0351(8) Uani 1 1 d . . .
N17 N 0.63045(17) 0.3453(3) 0.68242(13) 0.0286(7) Uani 1 1 d . . .
N18 N 0.67984(16) 0.3926(3) 0.66599(13) 0.0255(7) Uani 1 1 d . . .
N19 N 0.19303(19) 0.4829(3) 0.76506(14) 0.0365(8) Uani 1 1 d . . .
N20 N 0.39742(18) 0.2678(3) 0.75587(14) 0.0334(8) Uani 1 1 d . . .
N21 N 0.0943(2) 0.4778(4) 0.52753(17) 0.0428(9) Uani 1 1 d . . .
N22 N 0.25035(19) 0.5286(4) 0.50438(16) 0.0392(9) Uani 1 1 d . . .
O1 O 0.29385(15) 0.4531(3) 0.73116(12) 0.0413(7) Uani 1 1 d . . .
O3 O 0.35459(16) 0.6099(3) 0.67449(12) 0.0405(7) Uani 1 1 d . . .
O2 O 0.23277(15) 0.6464(3) 0.64771(11) 0.0369(7) Uani 1 1 d . . .
O4 O 0.14307(17) 0.3915(3) 0.64036(13) 0.0442(8) Uani 1 1 d . . .
H4A H 0.1708 0.3242 0.6459 0.053 Uiso 1 1 d R . .
H4B H 0.1314 0.4195 0.6082 0.053 Uiso 1 1 d 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
C1 Fe1 C3 89.77(16) . . ?
C1 Fe1 C2 85.87(17) . . ?
C3 Fe1 C2 88.61(19) . . ?
C1 Fe1 N9 90.95(15) . . ?
C3 Fe1 N9 92.20(16) . . ?
C2 Fe1 N9 176.72(17) . . ?
C1 Fe1 N11 95.69(14) . . ?
C3 Fe1 N11 174.41(15) . . ?
C2 Fe1 N11 92.97(17) . . ?
N9 Fe1 N11 86.53(13) . . ?
C1 Fe1 N7 177.56(16) . . ?
C3 Fe1 N7 88.25(15) . . ?
C2 Fe1 N7 92.65(16) . . ?
N9 Fe1 N7 90.56(14) . . ?
N11 Fe1 N7 86.32(14) . . ?
C4 Fe2 C6 88.26(16) . . ?
C4 Fe2 C5 83.44(16) . 2_646 ?
C6 Fe2 C5 92.95(18) . 2_646 ?
C4 Fe2 N15 92.85(15) . . ?
C6 Fe2 N15 91.96(17) . . ?
C5 Fe2 N15 173.75(17) 2_646 . ?
C4 Fe2 N13 177.35(15) . . ?
C6 Fe2 N13 90.34(16) . . ?
C5 Fe2 N13 94.39(16) 2_646 . ?
N15 Fe2 N13 89.44(15) . . ?
C4 Fe2 N17 93.79(14) . . ?
C6 Fe2 N17 177.88(16) . . ?
C5 Fe2 N17 87.83(15) 2_646 . ?
N15 Fe2 N17 87.39(14) . . ?
N13 Fe2 N17 87.64(14) . . ?
O1 Cu2 N4 160.07(13) . . ?
O1 Cu2 O3 92.61(12) . . ?
N4 Cu2 O3 86.74(13) . . ?
O1 Cu2 N20 85.29(13) . . ?
N4 Cu2 N20 91.72(14) . . ?
O3 Cu2 N20 169.47(14) . . ?
O1 Cu2 N5 95.02(14) . . ?
N4 Cu2 N5 104.90(13) . . ?
O3 Cu2 N5 94.11(13) . . ?
N20 Cu2 N5 96.35(14) . . ?
O1 Cu1 N1 171.65(15) . . ?
O1 Cu1 N19 83.87(13) . . ?
N1 Cu1 N19 94.11(14) . . ?
O1 Cu1 O2 93.69(12) . . ?
N1 Cu1 O2 86.87(13) . . ?
N19 Cu1 O2 169.71(14) . . ?
O1 Cu1 O4 92.54(13) . . ?
N1 Cu1 O4 95.76(13) . . ?
N19 Cu1 O4 97.58(14) . . ?
O2 Cu1 O4 92.51(12) . . ?
N12 B1 N10 108.4(3) . . ?
N12 B1 N8 104.5(4) . . ?
N10 B1 N8 107.9(3) . . ?
N12 B1 H1 111.9 . . ?
N10 B1 H1 112.1 . . ?
N8 B1 H1 111.6 . . ?
N14 B2 N18 109.0(4) . . ?
N14 B2 N16 110.0(4) . . ?
N18 B2 N16 104.7(3) . . ?
N14 B2 H2 110.9 . . ?
N18 B2 H2 110.9 . . ?
N16 B2 H2 111.1 . . ?
N1 C1 Fe1 178.3(4) . . ?
N2 C2 Fe1 178.3(4) . . ?
N3 C3 Fe1 174.7(3) . . ?
N4 C4 Fe2 174.5(3) . . ?
N5 C5 Fe2 172.2(4) . 2_656 ?
N6 C6 Fe2 179.2(4) . . ?
N7 C7 C8 109.4(4) . . ?
N7 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
C9 C8 C7 105.0(4) . . ?
C9 C8 H8 127.5 . . ?
C7 C8 H8 127.5 . . ?
N8 C9 C8 108.1(4) . . ?
N8 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
N9 C10 C11 108.6(4) . . ?
N9 C10 H10 125.7 . . ?
C11 C10 H10 125.7 . . ?
C12 C11 C10 106.3(4) . . ?
C12 C11 H11 126.9 . . ?
C10 C11 H11 126.9 . . ?
C11 C12 N10 108.9(4) . . ?
C11 C12 H12 125.5 . . ?
N10 C12 H12 125.5 . . ?
N11 C13 C14 109.7(4) . . ?
N11 C13 H13 125.2 . . ?
C14 C13 H13 125.2 . . ?
C13 C14 C15 104.4(4) . . ?
C13 C14 H14 127.8 . . ?
C15 C14 H14 127.8 . . ?
N12 C15 C14 110.0(4) . . ?
N12 C15 H15 125.0 . . ?
C14 C15 H15 125.0 . . ?
N13 C16 C17 111.3(4) . . ?
N13 C16 H16 124.3 . . ?
C17 C16 H16 124.3 . . ?
C16 C17 C18 105.0(4) . . ?
C16 C17 H17 127.5 . . ?
C18 C17 H17 127.5 . . ?
N14 C18 C17 108.9(4) . . ?
N14 C18 H18 125.5 . . ?
C17 C18 H18 125.5 . . ?
C20 C19 N15 111.4(4) . . ?
C20 C19 H19 124.3 . . ?
N15 C19 H19 124.3 . . ?
C19 C20 C21 106.0(4) . . ?
C19 C20 H20 127.0 . . ?
C21 C20 H20 127.0 . . ?
C20 C21 N16 108.5(4) . . ?
C20 C21 H21 125.8 . . ?
N16 C21 H21 125.8 . . ?
N17 C22 C23 110.1(4) . . ?
N17 C22 H22 124.9 . . ?
C23 C22 H22 124.9 . . ?
C24 C23 C22 103.4(4) . . ?
C24 C23 H23 128.3 . . ?
C22 C23 H23 128.3 . . ?
N18 C24 C23 111.1(4) . . ?
N18 C24 H24 124.4 . . ?
C23 C24 H24 124.4 . . ?
N19 C25 H25A 109.5 . . ?
N19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N19 C26 H26A 109.5 . . ?
N19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N19 C27 C28 121.2(4) . . ?
N19 C27 H27A 107.0 . . ?
C28 C27 H27A 107.0 . . ?
N19 C27 H27B 107.0 . . ?
C28 C27 H27B 107.0 . . ?
H27A C27 H27B 106.8 . . ?
O1 C28 C27 96.1(4) . . ?
O1 C28 C29 105.5(4) . . ?
C27 C28 C29 107.1(4) . . ?
O1 C28 H28 115.3 . . ?
C27 C28 H28 115.3 . . ?
C29 C28 H28 115.3 . . ?
N20 C29 C28 103.3(4) . . ?
N20 C29 H29A 111.1 . . ?
C28 C29 H29A 111.1 . . ?
N20 C29 H29B 111.1 . . ?
C28 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
N20 C30 H30A 109.5 . . ?
N20 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N20 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N20 C31 H31A 109.5 . . ?
N20 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N20 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 O3 131.6(4) . . ?
O2 C32 C33 116.3(4) . . ?
O3 C32 C33 112.0(4) . . ?
F2 C33 F3 104.2(4) . . ?
F2 C33 F1 102.9(4) . . ?
F3 C33 F1 105.3(4) . . ?
F2 C33 C32 117.2(4) . . ?
F3 C33 C32 112.9(4) . . ?
F1 C33 C32 113.0(4) . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
N21 C35 C34 176.4(6) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N22 C37 C36 178.5(6) . . ?
C1 N1 Cu1 167.4(3) . . ?
C4 N4 Cu2 169.7(3) . . ?
C5 N5 Cu2 154.5(3) . . ?
C7 N7 N8 106.8(3) . . ?
C7 N7 Fe1 132.6(3) . . ?
N8 N7 Fe1 120.6(3) . . ?
C9 N8 N7 110.7(4) . . ?
C9 N8 B1 131.4(4) . . ?
N7 N8 B1 117.6(3) . . ?
C10 N9 N10 108.7(3) . . ?
C10 N9 Fe1 131.8(3) . . ?
N10 N9 Fe1 119.6(3) . . ?
N9 N10 C12 107.5(3) . . ?
N9 N10 B1 119.5(3) . . ?
C12 N10 B1 132.8(4) . . ?
C13 N11 N12 109.3(3) . . ?
C13 N11 Fe1 133.4(3) . . ?
N12 N11 Fe1 117.3(2) . . ?
C15 N12 N11 106.5(3) . . ?
C15 N12 B1 132.3(4) . . ?
N11 N12 B1 120.9(3) . . ?
C16 N13 N14 106.6(3) . . ?
C16 N13 Fe2 134.1(3) . . ?
N14 N13 Fe2 119.3(3) . . ?
C18 N14 N13 107.9(4) . . ?
C18 N14 B2 133.4(4) . . ?
N13 N14 B2 118.7(3) . . ?
N16 N15 C19 105.5(3) . . ?
N16 N15 Fe2 120.3(3) . . ?
C19 N15 Fe2 134.0(3) . . ?
N15 N16 C21 108.5(4) . . ?
N15 N16 B2 117.1(3) . . ?
C21 N16 B2 134.5(4) . . ?
C22 N17 N18 109.0(3) . . ?
C22 N17 Fe2 131.7(3) . . ?
N18 N17 Fe2 119.4(2) . . ?
C24 N18 N17 106.4(3) . . ?
C24 N18 B2 135.7(4) . . ?
N17 N18 B2 117.9(3) . . ?
C27 N19 C25 109.8(4) . . ?
C27 N19 C26 110.2(4) . . ?
C25 N19 C26 104.8(4) . . ?
C27 N19 Cu1 102.7(3) . . ?
C25 N19 Cu1 115.5(3) . . ?
C26 N19 Cu1 114.0(3) . . ?
C30 N20 C29 114.1(4) . . ?
C30 N20 C31 106.6(4) . . ?
C29 N20 C31 101.3(4) . . ?
C30 N20 Cu2 112.9(3) . . ?
C29 N20 Cu2 106.4(3) . . ?
C31 N20 Cu2 115.1(3) . . ?
C28 O1 Cu1 108.7(2) . . ?
C28 O1 Cu2 112.0(2) . . ?
Cu1 O1 Cu2 135.33(16) . . ?
C32 O3 Cu2 131.3(3) . . ?
C32 O2 Cu1 130.3(3) . . ?
Cu1 O4 H4A 109.3 . . ?
Cu1 O4 H4B 109.1 . . ?
H4A O4 H4B 108.2 . . ?
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
Fe1 C1 1.902(4) . ?
Fe1 C3 1.903(4) . ?
Fe1 C2 1.912(4) . ?
Fe1 N9 1.998(3) . ?
Fe1 N11 1.999(3) . ?
Fe1 N7 2.006(3) . ?
Fe2 C4 1.906(4) . ?
Fe2 C6 1.911(4) . ?
Fe2 C5 1.945(4) 2_646 ?
Fe2 N15 1.946(3) . ?
Fe2 N13 1.981(3) . ?
Fe2 N17 1.987(3) . ?
Cu2 O1 1.922(3) . ?
Cu2 N4 1.943(3) . ?
Cu2 O3 2.000(3) . ?
Cu2 N20 2.006(3) . ?
Cu2 N5 2.219(4) . ?
Cu1 O1 1.884(3) . ?
Cu1 N1 1.935(3) . ?
Cu1 N19 1.993(3) . ?
Cu1 O2 2.001(3) . ?
Cu1 O4 2.285(3) . ?
B1 N12 1.499(6) . ?
B1 N10 1.519(6) . ?
B1 N8 1.593(6) . ?
B1 H1 0.9801 . ?
B2 N14 1.485(6) . ?
B2 N18 1.521(6) . ?
B2 N16 1.564(6) . ?
B2 H2 0.9800 . ?
C1 N1 1.168(5) . ?
C2 N2 1.142(5) . ?
C3 N3 1.183(5) . ?
C4 N4 1.164(5) . ?
C5 N5 1.115(5) . ?
C5 Fe2 1.945(4) 2_656 ?
C6 N6 1.139(5) . ?
C7 N7 1.279(5) . ?
C7 C8 1.398(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.318(7) . ?
C8 H8 0.9300 . ?
C9 N8 1.308(6) . ?
C9 H9 0.9300 . ?
C10 N9 1.329(5) . ?
C10 C11 1.394(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.329(7) . ?
C11 H11 0.9300 . ?
C12 N10 1.378(6) . ?
C12 H12 0.9300 . ?
C13 N11 1.301(5) . ?
C13 C14 1.377(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(7) . ?
C14 H14 0.9300 . ?
C15 N12 1.326(5) . ?
C15 H15 0.9300 . ?
C16 N13 1.319(5) . ?
C16 C17 1.341(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.349(7) . ?
C17 H17 0.9300 . ?
C18 N14 1.344(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.345(6) . ?
C19 N15 1.363(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.348(7) . ?
C20 H20 0.9300 . ?
C21 N16 1.383(6) . ?
C21 H21 0.9300 . ?
C22 N17 1.288(5) . ?
C22 C23 1.385(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.342(6) . ?
C23 H23 0.9300 . ?
C24 N18 1.328(5) . ?
C24 H24 0.9300 . ?
C25 N19 1.435(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N19 1.555(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N19 1.399(6) . ?
C27 C28 1.477(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O1 1.468(6) . ?
C28 C29 1.579(7) . ?
C28 H28 0.9800 . ?
C29 N20 1.486(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N20 1.473(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N20 1.486(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O2 1.233(5) . ?
C32 O3 1.251(5) . ?
C32 C33 1.536(6) . ?
C33 F2 1.277(6) . ?
C33 F3 1.279(6) . ?
C33 F1 1.316(5) . ?
C34 C35 1.465(7) . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 H34A 0.9600 . ?
C35 N21 1.167(6) . ?
C36 C37 1.461(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N22 1.191(7) . ?
N7 N8 1.322(4) . ?
N9 N10 1.339(4) . ?
N11 N12 1.374(4) . ?
N13 N14 1.344(5) . ?
N15 N16 1.348(5) . ?
N17 N18 1.345(4) . ?
O4 H4A 0.8501 . ?
O4 H4B 0.8501 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Fe1 C1 N1 -160(12) . . . . ?
C2 Fe1 C1 N1 111(12) . . . . ?
N9 Fe1 C1 N1 -68(12) . . . . ?
N11 Fe1 C1 N1 18(12) . . . . ?
N7 Fe1 C1 N1 164(10) . . . . ?
C1 Fe1 C2 N2 4(16) . . . . ?
C3 Fe1 C2 N2 -86(16) . . . . ?
N9 Fe1 C2 N2 18(18) . . . . ?
N11 Fe1 C2 N2 99(16) . . . . ?
N7 Fe1 C2 N2 -174(100) . . . . ?
C1 Fe1 C3 N3 -174(4) . . . . ?
C2 Fe1 C3 N3 -88(4) . . . . ?
N9 Fe1 C3 N3 95(4) . . . . ?
N11 Fe1 C3 N3 18(6) . . . . ?
N7 Fe1 C3 N3 4(4) . . . . ?
C6 Fe2 C4 N4 66(3) . . . . ?
C5 Fe2 C4 N4 -27(3) 2_646 . . . ?
N15 Fe2 C4 N4 158(3) . . . . ?
N13 Fe2 C4 N4 8(6) . . . . ?
N17 Fe2 C4 N4 -115(3) . . . . ?
C4 Fe2 C6 N6 88(31) . . . . ?
C5 Fe2 C6 N6 172(100) 2_646 . . . ?
N15 Fe2 C6 N6 -4(31) . . . . ?
N13 Fe2 C6 N6 -94(31) . . . . ?
N17 Fe2 C6 N6 -77(32) . . . . ?
N7 C7 C8 C9 0.4(6) . . . . ?
C7 C8 C9 N8 0.2(6) . . . . ?
N9 C10 C11 C12 2.6(5) . . . . ?
C10 C11 C12 N10 -2.3(5) . . . . ?
N11 C13 C14 C15 -3.0(6) . . . . ?
C13 C14 C15 N12 1.6(6) . . . . ?
N13 C16 C17 C18 -3.0(5) . . . . ?
C16 C17 C18 N14 4.8(5) . . . . ?
N15 C19 C20 C21 1.5(6) . . . . ?
C19 C20 C21 N16 -2.9(6) . . . . ?
N17 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 N18 -1.4(5) . . . . ?
N19 C27 C28 O1 46.7(6) . . . . ?
N19 C27 C28 C29 155.1(5) . . . . ?
O1 C28 C29 N20 -54.8(5) . . . . ?
C27 C28 C29 N20 -156.4(4) . . . . ?
O2 C32 C33 F2 -140.3(4) . . . . ?
O3 C32 C33 F2 42.5(6) . . . . ?
O2 C32 C33 F3 98.5(5) . . . . ?
O3 C32 C33 F3 -78.6(5) . . . . ?
O2 C32 C33 F1 -20.9(6) . . . . ?
O3 C32 C33 F1 161.9(4) . . . . ?
Fe1 C1 N1 Cu1 154(10) . . . . ?
O1 Cu1 N1 C1 53(2) . . . . ?
N19 Cu1 N1 C1 129.1(15) . . . . ?
O2 Cu1 N1 C1 -40.7(15) . . . . ?
O4 Cu1 N1 C1 -132.9(15) . . . . ?
Fe2 C4 N4 Cu2 -44(5) . . . . ?
O1 Cu2 N4 C4 -12(2) . . . . ?
O3 Cu2 N4 C4 -101.0(18) . . . . ?
N20 Cu2 N4 C4 68.6(18) . . . . ?
N5 Cu2 N4 C4 165.6(18) . . . . ?
Fe2 C5 N5 Cu2 -4(4) 2_656 . . . ?
O1 Cu2 N5 C5 -46.0(8) . . . . ?
N4 Cu2 N5 C5 134.7(8) . . . . ?
O3 Cu2 N5 C5 47.0(8) . . . . ?
N20 Cu2 N5 C5 -131.8(8) . . . . ?
C8 C7 N7 N8 -0.8(5) . . . . ?
C8 C7 N7 Fe1 178.4(3) . . . . ?
C1 Fe1 N7 C7 -14(4) . . . . ?
C3 Fe1 N7 C7 -50.2(4) . . . . ?
C2 Fe1 N7 C7 38.4(4) . . . . ?
N9 Fe1 N7 C7 -142.3(4) . . . . ?
N11 Fe1 N7 C7 131.2(4) . . . . ?
C1 Fe1 N7 N8 165(3) . . . . ?
C3 Fe1 N7 N8 129.0(3) . . . . ?
C2 Fe1 N7 N8 -142.5(3) . . . . ?
N9 Fe1 N7 N8 36.8(3) . . . . ?
N11 Fe1 N7 N8 -49.7(3) . . . . ?
C8 C9 N8 N7 -0.7(6) . . . . ?
C8 C9 N8 B1 173.6(5) . . . . ?
C7 N7 N8 C9 1.0(5) . . . . ?
Fe1 N7 N8 C9 -178.4(3) . . . . ?
C7 N7 N8 B1 -174.3(4) . . . . ?
Fe1 N7 N8 B1 6.4(5) . . . . ?
N12 B1 N8 C9 -119.2(5) . . . . ?
N10 B1 N8 C9 125.6(5) . . . . ?
N12 B1 N8 N7 54.9(5) . . . . ?
N10 B1 N8 N7 -60.4(5) . . . . ?
C11 C10 N9 N10 -1.9(5) . . . . ?
C11 C10 N9 Fe1 177.2(3) . . . . ?
C1 Fe1 N9 C10 -36.3(4) . . . . ?
C3 Fe1 N9 C10 53.5(4) . . . . ?
C2 Fe1 N9 C10 -51(3) . . . . ?
N11 Fe1 N9 C10 -131.9(4) . . . . ?
N7 Fe1 N9 C10 141.8(4) . . . . ?
C1 Fe1 N9 N10 142.7(3) . . . . ?
C3 Fe1 N9 N10 -127.4(3) . . . . ?
C2 Fe1 N9 N10 128(3) . . . . ?
N11 Fe1 N9 N10 47.1(3) . . . . ?
N7 Fe1 N9 N10 -39.2(3) . . . . ?
C10 N9 N10 C12 0.5(5) . . . . ?
Fe1 N9 N10 C12 -178.7(3) . . . . ?
C10 N9 N10 B1 176.0(4) . . . . ?
Fe1 N9 N10 B1 -3.2(5) . . . . ?
C11 C12 N10 N9 1.2(5) . . . . ?
C11 C12 N10 B1 -173.5(4) . . . . ?
N12 B1 N10 N9 -54.2(5) . . . . ?
N8 B1 N10 N9 58.4(5) . . . . ?
N12 B1 N10 C12 120.0(5) . . . . ?
N8 B1 N10 C12 -127.4(5) . . . . ?
C14 C13 N11 N12 3.2(5) . . . . ?
C14 C13 N11 Fe1 -179.4(3) . . . . ?
C1 Fe1 N11 C13 44.5(4) . . . . ?
C3 Fe1 N11 C13 -147.9(16) . . . . ?
C2 Fe1 N11 C13 -41.7(4) . . . . ?
N9 Fe1 N11 C13 135.1(4) . . . . ?
N7 Fe1 N11 C13 -134.1(4) . . . . ?
C1 Fe1 N11 N12 -138.3(3) . . . . ?
C3 Fe1 N11 N12 29.3(18) . . . . ?
C2 Fe1 N11 N12 135.5(3) . . . . ?
N9 Fe1 N11 N12 -47.7(3) . . . . ?
N7 Fe1 N11 N12 43.1(3) . . . . ?
C14 C15 N12 N11 0.2(5) . . . . ?
C14 C15 N12 B1 173.6(5) . . . . ?
C13 N11 N12 C15 -2.1(5) . . . . ?
Fe1 N11 N12 C15 -180.0(3) . . . . ?
C13 N11 N12 B1 -176.5(4) . . . . ?
Fe1 N11 N12 B1 5.7(5) . . . . ?
N10 B1 N12 C15 -120.0(5) . . . . ?
N8 B1 N12 C15 125.1(5) . . . . ?
N10 B1 N12 N11 52.6(5) . . . . ?
N8 B1 N12 N11 -62.2(4) . . . . ?
C17 C16 N13 N14 0.0(5) . . . . ?
C17 C16 N13 Fe2 179.7(3) . . . . ?
C4 Fe2 N13 C16 13(3) . . . . ?
C6 Fe2 N13 C16 -44.6(4) . . . . ?
C5 Fe2 N13 C16 48.4(4) 2_646 . . . ?
N15 Fe2 N13 C16 -136.6(4) . . . . ?
N17 Fe2 N13 C16 136.0(4) . . . . ?
C4 Fe2 N13 N14 -167(3) . . . . ?
C6 Fe2 N13 N14 135.1(3) . . . . ?
C5 Fe2 N13 N14 -131.9(3) 2_646 . . . ?
N15 Fe2 N13 N14 43.1(3) . . . . ?
N17 Fe2 N13 N14 -44.3(3) . . . . ?
C17 C18 N14 N13 -5.0(5) . . . . ?
C17 C18 N14 B2 178.3(4) . . . . ?
C16 N13 N14 C18 3.0(5) . . . . ?
Fe2 N13 N14 C18 -176.7(3) . . . . ?
C16 N13 N14 B2 -179.7(4) . . . . ?
Fe2 N13 N14 B2 0.5(5) . . . . ?
N18 B2 N14 C18 -125.8(5) . . . . ?
N16 B2 N14 C18 120.0(5) . . . . ?
N18 B2 N14 N13 57.8(5) . . . . ?
N16 B2 N14 N13 -56.4(5) . . . . ?
C20 C19 N15 N16 0.6(5) . . . . ?
C20 C19 N15 Fe2 175.4(3) . . . . ?
C4 Fe2 N15 N16 137.8(3) . . . . ?
C6 Fe2 N15 N16 -133.8(3) . . . . ?
C5 Fe2 N15 N16 84.4(14) 2_646 . . . ?
N13 Fe2 N15 N16 -43.5(3) . . . . ?
N17 Fe2 N15 N16 44.1(3) . . . . ?
C4 Fe2 N15 C19 -36.4(4) . . . . ?
C6 Fe2 N15 C19 52.0(4) . . . . ?
C5 Fe2 N15 C19 -89.8(14) 2_646 . . . ?
N13 Fe2 N15 C19 142.3(4) . . . . ?
N17 Fe2 N15 C19 -130.1(4) . . . . ?
C19 N15 N16 C21 -2.3(5) . . . . ?
Fe2 N15 N16 C21 -178.0(3) . . . . ?
C19 N15 N16 B2 177.8(4) . . . . ?
Fe2 N15 N16 B2 2.1(5) . . . . ?
C20 C21 N16 N15 3.4(5) . . . . ?
C20 C21 N16 B2 -176.8(4) . . . . ?
N14 B2 N16 N15 55.5(5) . . . . ?
N18 B2 N16 N15 -61.5(5) . . . . ?
N14 B2 N16 C21 -124.4(5) . . . . ?
N18 B2 N16 C21 118.7(5) . . . . ?
C23 C22 N17 N18 -0.2(5) . . . . ?
C23 C22 N17 Fe2 179.2(3) . . . . ?
C4 Fe2 N17 C22 42.6(4) . . . . ?
C6 Fe2 N17 C22 -152(4) . . . . ?
C5 Fe2 N17 C22 -40.6(4) 2_646 . . . ?
N15 Fe2 N17 C22 135.3(4) . . . . ?
N13 Fe2 N17 C22 -135.1(4) . . . . ?
C4 Fe2 N17 N18 -138.0(3) . . . . ?
C6 Fe2 N17 N18 27(5) . . . . ?
C5 Fe2 N17 N18 138.7(3) 2_646 . . . ?
N15 Fe2 N17 N18 -45.3(3) . . . . ?
N13 Fe2 N17 N18 44.2(3) . . . . ?
C23 C24 N18 N17 1.3(5) . . . . ?
C23 C24 N18 B2 -177.2(4) . . . . ?
C22 N17 N18 C24 -0.7(4) . . . . ?
Fe2 N17 N18 C24 179.9(3) . . . . ?
C22 N17 N18 B2 178.2(4) . . . . ?
Fe2 N17 N18 B2 -1.3(4) . . . . ?
N14 B2 N18 C24 121.1(5) . . . . ?
N16 B2 N18 C24 -121.2(5) . . . . ?
N14 B2 N18 N17 -57.3(5) . . . . ?
N16 B2 N18 N17 60.3(4) . . . . ?
C28 C27 N19 C25 105.2(6) . . . . ?
C28 C27 N19 C26 -139.9(5) . . . . ?
C28 C27 N19 Cu1 -18.1(6) . . . . ?
O1 Cu1 N19 C27 -12.8(3) . . . . ?
N1 Cu1 N19 C27 175.4(3) . . . . ?
O2 Cu1 N19 C27 -89.5(8) . . . . ?
O4 Cu1 N19 C27 79.0(3) . . . . ?
O1 Cu1 N19 C25 -132.2(4) . . . . ?
N1 Cu1 N19 C25 55.9(4) . . . . ?
O2 Cu1 N19 C25 151.1(7) . . . . ?
O4 Cu1 N19 C25 -40.4(4) . . . . ?
O1 Cu1 N19 C26 106.4(3) . . . . ?
N1 Cu1 N19 C26 -65.4(3) . . . . ?
O2 Cu1 N19 C26 29.7(9) . . . . ?
O4 Cu1 N19 C26 -161.8(3) . . . . ?
C28 C29 N20 C30 -77.1(5) . . . . ?
C28 C29 N20 C31 168.9(4) . . . . ?
C28 C29 N20 Cu2 48.2(4) . . . . ?
O1 Cu2 N20 C30 101.3(3) . . . . ?
N4 Cu2 N20 C30 -59.0(3) . . . . ?
O3 Cu2 N20 C30 22.4(9) . . . . ?
N5 Cu2 N20 C30 -164.2(3) . . . . ?
O1 Cu2 N20 C29 -24.7(3) . . . . ?
N4 Cu2 N20 C29 175.1(3) . . . . ?
O3 Cu2 N20 C29 -103.6(8) . . . . ?
N5 Cu2 N20 C29 69.9(3) . . . . ?
O1 Cu2 N20 C31 -136.0(3) . . . . ?
N4 Cu2 N20 C31 63.8(3) . . . . ?
O3 Cu2 N20 C31 145.1(7) . . . . ?
N5 Cu2 N20 C31 -41.4(3) . . . . ?
C27 C28 O1 Cu1 -53.1(4) . . . . ?
C29 C28 O1 Cu1 -162.8(3) . . . . ?
C27 C28 O1 Cu2 145.7(3) . . . . ?
C29 C28 O1 Cu2 36.0(5) . . . . ?
N1 Cu1 O1 C28 117.2(10) . . . . ?
N19 Cu1 O1 C28 40.8(3) . . . . ?
O2 Cu1 O1 C28 -149.2(3) . . . . ?
O4 Cu1 O1 C28 -56.5(3) . . . . ?
N1 Cu1 O1 Cu2 -88.0(10) . . . . ?
N19 Cu1 O1 Cu2 -164.3(3) . . . . ?
O2 Cu1 O1 Cu2 5.6(3) . . . . ?
O4 Cu1 O1 Cu2 98.3(3) . . . . ?
N4 Cu2 O1 C28 74.4(5) . . . . ?
O3 Cu2 O1 C28 162.1(3) . . . . ?
N20 Cu2 O1 C28 -7.6(3) . . . . ?
N5 Cu2 O1 C28 -103.6(3) . . . . ?
N4 Cu2 O1 Cu1 -79.8(5) . . . . ?
O3 Cu2 O1 Cu1 7.8(3) . . . . ?
N20 Cu2 O1 Cu1 -161.9(3) . . . . ?
N5 Cu2 O1 Cu1 102.2(3) . . . . ?
O2 C32 O3 Cu2 10.5(7) . . . . ?
C33 C32 O3 Cu2 -172.9(3) . . . . ?
O1 Cu2 O3 C32 -20.0(4) . . . . ?
N4 Cu2 O3 C32 140.0(4) . . . . ?
N20 Cu2 O3 C32 58.2(9) . . . . ?
N5 Cu2 O3 C32 -115.2(4) . . . . ?
O3 C32 O2 Cu1 17.2(7) . . . . ?
C33 C32 O2 Cu1 -159.2(3) . . . . ?
O1 Cu1 O2 C32 -21.9(4) . . . . ?
N1 Cu1 O2 C32 149.7(4) . . . . ?
N19 Cu1 O2 C32 53.9(9) . . . . ?
O4 Cu1 O2 C32 -114.7(4) . . . . ?
