#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316740.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_4316740
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         'C34 H44 B2 Cu2 Fe2 N20 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C38 H50 B2 Cu2 Fe2 N22 O4'
_chemical_formula_weight         1139.42
_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                 115.731(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2463(17)
_cell_length_b                   10.0309(9)
_cell_length_c                   27.3713(17)
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.19
_cell_volume                     5007.6(7)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26143
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_correction_T_min  0.7884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         9755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0515
_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)+(0.0614P)²+1.9100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                7709
_reflns_number_total             9755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100861n_si_002_2.cif
_cod_data_source_block           2
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' 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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316740
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 0.48448(3) 0.90879(5) 0.35635(2) 0.02931(12) Uani 1 1 d . . .
Fe2 Fe -0.03063(3) 0.29114(5) 0.37313(2) 0.03207(13) Uani 1 1 d . . .
Cu1 Cu 0.29206(2) 0.55632(4) 0.298509(17) 0.02974(11) Uani 1 1 d . A .
Cu2 Cu 0.11876(2) 0.44919(4) 0.279772(18) 0.03374(12) Uani 1 1 d . A .
B1 B 0.6362(2) 0.9298(4) 0.45458(19) 0.0389(10) Uani 1 1 d . . .
H1 H 0.6844 0.9361 0.4858 0.047 Uiso 1 1 d R . .
B2 B -0.1558(2) 0.4076(4) 0.39513(18) 0.0390(10) Uani 1 1 d . . .
H2 H -0.1956 0.4446 0.4023 0.047 Uiso 1 1 d R . .
C1 C 0.41722(18) 0.7623(3) 0.33448(15) 0.0302(7) Uani 1 1 d . . .
C2 C 0.4600(2) 0.9280(4) 0.28085(16) 0.0400(9) Uani 1 1 d . . .
C3 C 0.40458(19) 1.0275(3) 0.34699(15) 0.0327(8) Uani 1 1 d . . .
C4 C 0.01987(17) 0.3681(3) 0.33513(13) 0.0241(6) Uani 1 1 d . . .
C5 C 0.03700(18) 0.6365(3) 0.17055(14) 0.0286(7) Uani 1 1 d . . .
C6 C 0.0647(2) 0.2365(4) 0.42837(15) 0.0342(8) Uani 1 1 d . . .
C7 C 0.5488(2) 1.1821(4) 0.35355(16) 0.0400(9) Uani 1 1 d . . .
H7 H 0.5113 1.2102 0.3209 0.048 Uiso 1 1 calc R . .
C8 C 0.6101(2) 1.2573(4) 0.38558(17) 0.0455(10) Uani 1 1 d . . .
H8 H 0.6218 1.3429 0.3789 0.055 Uiso 1 1 calc R . .
C9 C 0.6490(2) 1.1780(4) 0.42889(16) 0.0422(9) Uani 1 1 d . . .
H9 H 0.6927 1.2017 0.4581 0.051 Uiso 1 1 calc R . .
C10 C 0.4661(2) 0.8359(4) 0.45790(17) 0.0398(9) Uani 1 1 d . . .
H10 H 0.4163 0.8160 0.4409 0.048 Uiso 1 1 calc R . .
C11 C 0.5101(2) 0.8271(4) 0.51275(17) 0.0443(9) Uani 1 1 d . . .
H11 H 0.4959 0.8014 0.5394 0.053 Uiso 1 1 calc R . .
C12 C 0.5779(2) 0.8632(4) 0.52015(15) 0.0397(9) Uani 1 1 d . . .
H12 H 0.6193 0.8666 0.5532 0.048 Uiso 1 1 calc R . .
C13 C 0.5854(2) 0.6979(4) 0.34327(16) 0.0368(8) Uani 1 1 d . . .
H13 H 0.5514 0.6596 0.3113 0.044 Uiso 1 1 calc R . .
C14 C 0.6575(2) 0.6582(4) 0.37054(17) 0.0443(9) Uani 1 1 d . . .
H14 H 0.6812 0.5916 0.3605 0.053 Uiso 1 1 calc R . .
C15 C 0.6868(2) 0.7381(4) 0.41557(17) 0.0437(9) Uani 1 1 d . . .
H15 H 0.7347 0.7339 0.4425 0.052 Uiso 1 1 calc R . .
C16 C -0.0731(2) 0.0840(4) 0.43587(17) 0.0429(9) Uani 1 1 d . . .
H16 H -0.0403 0.0181 0.4367 0.052 Uiso 1 1 calc R . .
C17 C -0.1221(2) 0.0738(4) 0.45882(17) 0.0476(10) Uani 1 1 d . . .
H17 H -0.1285 0.0012 0.4774 0.057 Uiso 1 1 calc R . .
C18 C -0.1585(2) 0.1912(5) 0.44861(17) 0.0486(10) Uani 1 1 d . . .
H18 H -0.1945 0.2148 0.4595 0.058 Uiso 1 1 calc R . .
C19 C 0.0216(2) 0.5554(4) 0.43264(15) 0.0379(8) Uani 1 1 d . . .
H19 H 0.0680 0.5558 0.4334 0.045 Uiso 1 1 calc R . .
C20 C -0.0064(2) 0.6546(4) 0.45299(17) 0.0462(10) Uani 1 1 d . . .
H20 H 0.0168 0.7333 0.4695 0.055 Uiso 1 1 calc R . .
C21 C -0.0740(2) 0.6148(4) 0.44414(15) 0.0389(9) Uani 1 1 d . . .
H21 H -0.1059 0.6609 0.4543 0.047 Uiso 1 1 calc R . .
C22 C -0.16057(19) 0.3387(3) 0.26502(14) 0.0337(8) Uani 1 1 d . . .
H22 H -0.1384 0.3084 0.2436 0.040 Uiso 1 1 calc R . .
C23 C -0.2319(2) 0.3847(4) 0.24544(15) 0.0417(9) Uani 1 1 d . . .
H23 H -0.2662 0.3909 0.2094 0.050 Uiso 1 1 calc R . .
C24 C -0.2411(2) 0.4190(4) 0.29021(17) 0.0447(9) Uani 1 1 d . . .
H24 H -0.2838 0.4539 0.2901 0.054 Uiso 1 1 calc R . .
C30 C 0.1294(2) 0.1601(4) 0.28752(17) 0.0470(10) Uani 1 1 d . A .
H30A H 0.1375 0.0782 0.2728 0.070 Uiso 1 1 calc R . .
H30B H 0.0923 0.1469 0.3000 0.070 Uiso 1 1 calc R . .
H30C H 0.1742 0.1877 0.3173 0.070 Uiso 1 1 calc R . .
C31 C 0.0298(2) 0.2339(4) 0.20827(17) 0.0482(10) Uani 1 1 d . A .
H31A H 0.0115 0.3013 0.1807 0.072 Uiso 1 1 calc R . .
H31B H 0.0005 0.2319 0.2280 0.072 Uiso 1 1 calc R . .
H31C H 0.0276 0.1486 0.1917 0.072 Uiso 1 1 calc R . .
C32 C 0.2040(2) 0.6726(3) 0.35037(16) 0.0397(9) Uani 1 1 d . . .
C35 C 0.2347(2) 0.3683(4) 0.42912(17) 0.0461(10) Uani 1 1 d . . .
H35A H 0.1876 0.3255 0.4143 0.069 Uiso 1 1 calc R . .
H35B H 0.2720 0.3044 0.4491 0.069 Uiso 1 1 calc R . .
H35C H 0.2440 0.4041 0.4002 0.069 Uiso 1 1 calc R . .
C36 C 0.2354(2) 0.4778(4) 0.46583(17) 0.0444(9) Uani 1 1 d . . .
C37 C 0.5337(2) 0.5136(4) 0.43101(18) 0.0515(11) Uani 1 1 d . . .
H37A H 0.4867 0.4717 0.4200 0.077 Uiso 1 1 calc R . .
H37B H 0.5605 0.4690 0.4143 0.077 Uiso 1 1 calc R . .
H37C H 0.5269 0.6055 0.4201 0.077 Uiso 1 1 calc R . .
C38 C 0.5732(2) 0.5057(5) 0.4878(2) 0.0525(11) Uani 1 1 d . . .
C25A C 0.3753(4) 0.3816(10) 0.2590(3) 0.044(2) Uani 0.619(14) 1 d P A 3
H25A H 0.3653 0.3169 0.2808 0.067 Uiso 0.619(14) 1 calc PR A 3
H25B H 0.4195 0.4288 0.2811 0.067 Uiso 0.619(14) 1 calc PR A 3
H25C H 0.3811 0.3371 0.2301 0.067 Uiso 0.619(14) 1 calc PR A 3
C26A C 0.3203(6) 0.5854(8) 0.2007(3) 0.051(2) Uani 0.619(14) 1 d P A 3
H26A H 0.3199 0.5443 0.1689 0.076 Uiso 0.619(14) 1 calc PR A 3
H26B H 0.3667 0.6281 0.2209 0.076 Uiso 0.619(14) 1 calc PR A 3
H26C H 0.2818 0.6504 0.1902 0.076 Uiso 0.619(14) 1 calc PR A 3
C27A C 0.2448(5) 0.4027(9) 0.2032(4) 0.0388(19) Uani 0.619(14) 1 d P A 3
H27A H 0.2579 0.3344 0.1839 0.047 Uiso 0.619(14) 1 calc PR A 3
H27B H 0.2070 0.4580 0.1766 0.047 Uiso 0.619(14) 1 calc PR A 3
C28A C 0.2154(8) 0.3380(13) 0.2387(6) 0.037(3) Uani 0.619(14) 1 d P A 3
H28A H 0.2491 0.2712 0.2628 0.045 Uiso 0.619(14) 1 calc PR A 3
C29A C 0.1373(5) 0.2821(8) 0.2060(4) 0.044(2) Uani 0.619(14) 1 d P A 3
H29A H 0.1079 0.3439 0.1777 0.052 Uiso 0.619(14) 1 calc PR A 3
H29B H 0.1393 0.1976 0.1895 0.052 Uiso 0.619(14) 1 calc PR A 3
C33A C 0.1860(7) 0.7889(16) 0.3771(7) 0.041(3) Uani 0.462(11) 1 d P B 1
H33A H 0.1481 0.8422 0.3496 0.049 Uiso 0.462(11) 1 calc PR B 1
H33B H 0.1667 0.7558 0.4016 0.049 Uiso 0.462(11) 1 calc PR B 1
C34A C 0.2498(4) 0.8738(8) 0.4075(3) 0.039(2) Uani 0.462(11) 1 d P B 1
H34A H 0.2902 0.8193 0.4308 0.058 Uiso 0.462(11) 1 calc PR B 1
H34B H 0.2379 0.9363 0.4291 0.058 Uiso 0.462(11) 1 calc PR B 1
H34C H 0.2631 0.9212 0.3826 0.058 Uiso 0.462(11) 1 calc PR B 1
C25B C 0.3837(8) 0.4489(18) 0.2471(6) 0.052(4) Uani 0.381(14) 1 d P A 4
H25D H 0.4037 0.3965 0.2796 0.078 Uiso 0.381(14) 1 calc PR A 4
H25E H 0.4123 0.5286 0.2523 0.078 Uiso 0.381(14) 1 calc PR A 4
H25F H 0.3850 0.3982 0.2177 0.078 Uiso 0.381(14) 1 calc PR A 4
C26B C 0.2764(9) 0.5837(12) 0.1887(5) 0.043(3) Uani 0.381(14) 1 d P A 4
H26D H 0.2799 0.5496 0.1571 0.065 Uiso 0.381(14) 1 calc PR A 4
H26E H 0.3027 0.6663 0.1994 0.065 Uiso 0.381(14) 1 calc PR A 4
H26F H 0.2258 0.5985 0.1805 0.065 Uiso 0.381(14) 1 calc PR A 4
C27B C 0.2703(8) 0.3548(13) 0.2215(5) 0.038(3) Uani 0.381(14) 1 d P A 4
H27C H 0.3001 0.2873 0.2469 0.046 Uiso 0.381(14) 1 calc PR A 4
H27D H 0.2609 0.3270 0.1851 0.046 Uiso 0.381(14) 1 calc PR A 4
C28B C 0.1981(13) 0.372(2) 0.2258(9) 0.036(4) Uani 0.381(14) 1 d P A 4
H28B H 0.1622 0.4126 0.1921 0.044 Uiso 0.381(14) 1 calc PR A 4
C29B C 0.1724(7) 0.2416(12) 0.2314(7) 0.042(3) Uani 0.381(14) 1 d P A 4
H29C H 0.2110 0.1924 0.2603 0.050 Uiso 0.381(14) 1 calc PR A 4
H29D H 0.1573 0.1916 0.1979 0.050 Uiso 0.381(14) 1 calc PR A 4
C33B C 0.2136(6) 0.7833(14) 0.3915(5) 0.036(3) Uani 0.538(11) 1 d P B 2
H33C H 0.2452 0.7492 0.4272 0.043 Uiso 0.538(11) 1 calc PR B 2
H33D H 0.2396 0.8562 0.3842 0.043 Uiso 0.538(11) 1 calc PR B 2
C34B C 0.1511(5) 0.8364(9) 0.3938(3) 0.054(3) Uani 0.538(11) 1 d P B 2
H34D H 0.1155 0.8586 0.3578 0.081 Uiso 0.538(11) 1 calc PR B 2
H34E H 0.1642 0.9153 0.4158 0.081 Uiso 0.538(11) 1 calc PR B 2
H34F H 0.1307 0.7718 0.4092 0.081 Uiso 0.538(11) 1 calc PR B 2
N1 N 0.37563(16) 0.6777(3) 0.32125(13) 0.0363(7) Uani 1 1 d . . .
N2 N 0.44289(19) 0.9387(3) 0.23533(14) 0.0465(8) Uani 1 1 d . . .
N3 N 0.36165(18) 1.1045(3) 0.34348(13) 0.0435(8) Uani 1 1 d . . .
N4 N 0.05073(17) 0.4069(3) 0.31154(13) 0.0379(7) Uani 1 1 d . . .
N5 N 0.04697(18) 0.5510(3) 0.20099(14) 0.0427(8) Uani 1 1 d . . .
N6 N 0.11867(18) 0.2053(3) 0.46130(14) 0.0439(8) Uani 1 1 d . . .
N7 N 0.55172(15) 1.0641(3) 0.37651(13) 0.0325(6) Uani 1 1 d . . .
N8 N 0.61473(16) 1.0598(3) 0.42311(13) 0.0371(7) Uani 1 1 d . . .
N9 N 0.50611(15) 0.8775(3) 0.43300(12) 0.0321(6) Uani 1 1 d . . .
N10 N 0.57564(16) 0.8931(3) 0.47206(12) 0.0356(7) Uani 1 1 d . . .
N11 N 0.57130(15) 0.7981(3) 0.36894(12) 0.0320(6) Uani 1 1 d . . .
N12 N 0.63475(16) 0.8239(3) 0.41431(13) 0.0365(7) Uani 1 1 d . . .
N13 N -0.08049(15) 0.2022(3) 0.41262(12) 0.0346(7) Uani 1 1 d . . .
N14 N -0.13334(16) 0.2682(3) 0.41976(13) 0.0398(7) Uani 1 1 d . . .
N15 N -0.02801(16) 0.4586(3) 0.41168(12) 0.0331(6) Uani 1 1 d . . .
N16 N -0.08790(17) 0.4970(3) 0.41807(12) 0.0345(7) Uani 1 1 d . . .
N17 N -0.12885(15) 0.3441(3) 0.31813(11) 0.0294(6) Uani 1 1 d . . .
N18 N -0.17865(18) 0.3942(3) 0.33451(13) 0.0406(7) Uani 1 1 d . . .
N19 N 0.30883(17) 0.4842(3) 0.23428(14) 0.0408(7) Uani 1 1 d . . .
N20 N 0.10530(18) 0.2637(3) 0.24522(14) 0.0408(7) Uani 1 1 d . . .
N21 N 0.23486(19) 0.5591(3) 0.49411(16) 0.0480(9) Uani 1 1 d . . .
N22 N 0.59938(19) 0.4968(4) 0.53349(16) 0.0527(9) Uani 1 1 d . . .
O1 O 0.20516(14) 0.4521(2) 0.26879(11) 0.0391(6) Uani 1 1 d . . .
O2 O 0.26451(15) 0.6482(3) 0.35007(11) 0.0465(7) Uani 1 1 d . A .
O3 O 0.14475(15) 0.6126(3) 0.32404(11) 0.0435(6) Uani 1 1 d . A .
O4 O 0.35644(15) 0.3916(3) 0.36105(12) 0.0482(7) Uani 1 1 d . . .
H4A H 0.3710 0.4224 0.3930 0.058 Uiso 1 1 d R A .
H4B H 0.3282 0.3255 0.3567 0.058 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'
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'
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'
H H 0.0000 0.0000 '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
C2 Fe1 C1 85.63(15) . . ?
C2 Fe1 C3 89.15(17) . . ?
C1 Fe1 C3 89.47(14) . . ?
C2 Fe1 N9 176.15(14) . . ?
C1 Fe1 N9 90.57(14) . . ?
C3 Fe1 N9 91.46(14) . . ?
C2 Fe1 N11 92.22(16) . . ?
C1 Fe1 N11 94.66(13) . . ?
C3 Fe1 N11 175.73(14) . . ?
N9 Fe1 N11 87.44(12) . . ?
C2 Fe1 N7 92.65(14) . . ?
C1 Fe1 N7 177.86(14) . . ?
C3 Fe1 N7 89.24(14) . . ?
N9 Fe1 N7 91.16(13) . . ?
N11 Fe1 N7 86.66(12) . . ?
C4 Fe2 C5 83.99(13) . 2_545 ?
C4 Fe2 C6 87.28(14) . . ?
C5 Fe2 C6 91.84(15) 2_545 . ?
C4 Fe2 N15 92.90(13) . . ?
C5 Fe2 N15 174.84(14) 2_545 . ?
C6 Fe2 N15 92.12(14) . . ?
C4 Fe2 N17 94.36(13) . . ?
C5 Fe2 N17 88.26(13) 2_545 . ?
C6 Fe2 N17 178.36(14) . . ?
N15 Fe2 N17 87.87(12) . . ?
C4 Fe2 N13 177.01(13) . . ?
C5 Fe2 N13 93.63(13) 2_545 . ?
C6 Fe2 N13 90.98(14) . . ?
N15 Fe2 N13 89.61(13) . . ?
N17 Fe2 N13 87.37(12) . . ?
O1 Cu1 N1 172.92(13) . . ?
O1 Cu1 O2 93.84(11) . . ?
N1 Cu1 O2 87.43(13) . . ?
O1 Cu1 N19 84.64(12) . . ?
N1 Cu1 N19 92.86(13) . . ?
O2 Cu1 N19 169.66(13) . . ?
O1 Cu1 O4 92.47(11) . . ?
N1 Cu1 O4 94.43(12) . . ?
O2 Cu1 O4 92.75(12) . . ?
N19 Cu1 O4 97.54(12) . . ?
O1 Cu2 N4 160.49(12) . . ?
O1 Cu2 O3 93.79(11) . . ?
N4 Cu2 O3 87.63(13) . . ?
O1 Cu2 N20 83.58(12) . . ?
N4 Cu2 N20 91.72(13) . . ?
O3 Cu2 N20 170.16(13) . . ?
O1 Cu2 N5 95.58(12) . . ?
N4 Cu2 N5 103.65(12) . . ?
O3 Cu2 N5 95.77(12) . . ?
N20 Cu2 N5 93.93(13) . . ?
N8 B1 N12 106.1(3) . . ?
N8 B1 N10 108.1(3) . . ?
N12 B1 N10 106.9(3) . . ?
N8 B1 H1 111.7 . . ?
N12 B1 H1 112.0 . . ?
N10 B1 H1 111.7 . . ?
N18 B2 N16 107.0(3) . . ?
N18 B2 N14 106.9(3) . . ?
N16 B2 N14 108.2(3) . . ?
N18 B2 H2 111.3 . . ?
N16 B2 H2 111.5 . . ?
N14 B2 H2 111.8 . . ?
N1 C1 Fe1 178.0(3) . . ?
N2 C2 Fe1 177.7(4) . . ?
N3 C3 Fe1 174.7(3) . . ?
N4 C4 Fe2 176.0(3) . . ?
N5 C5 Fe2 172.7(3) . 2 ?
N6 C6 Fe2 177.9(3) . . ?
N7 C7 C8 109.9(3) . . ?
N7 C7 H7 125.0 . . ?
C8 C7 H7 125.0 . . ?
C9 C8 C7 104.6(3) . . ?
C9 C8 H8 127.7 . . ?
C7 C8 H8 127.7 . . ?
N8 C9 C8 109.8(3) . . ?
N8 C9 H9 125.1 . . ?
C8 C9 H9 125.1 . . ?
N9 C10 C11 109.2(4) . . ?
N9 C10 H10 125.4 . . ?
C11 C10 H10 125.4 . . ?
C12 C11 C10 106.4(4) . . ?
C12 C11 H11 126.8 . . ?
C10 C11 H11 126.8 . . ?
N10 C12 C11 108.4(3) . . ?
N10 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
N11 C13 C14 110.7(3) . . ?
N11 C13 H13 124.7 . . ?
C14 C13 H13 124.7 . . ?
C15 C14 C13 105.1(4) . . ?
C15 C14 H14 127.4 . . ?
C13 C14 H14 127.4 . . ?
N12 C15 C14 108.8(3) . . ?
N12 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
N13 C16 C17 109.2(4) . . ?
N13 C16 H16 125.4 . . ?
C17 C16 H16 125.4 . . ?
C18 C17 C16 106.0(4) . . ?
C18 C17 H17 127.0 . . ?
C16 C17 H17 127.0 . . ?
C17 C18 N14 108.0(4) . . ?
C17 C18 H18 126.0 . . ?
N14 C18 H18 126.0 . . ?
N15 C19 C20 109.5(4) . . ?
N15 C19 H19 125.2 . . ?
C20 C19 H19 125.2 . . ?
C21 C20 C19 106.2(3) . . ?
C21 C20 H20 126.9 . . ?
C19 C20 H20 126.9 . . ?
C20 C21 N16 108.6(3) . . ?
C20 C21 H21 125.7 . . ?
N16 C21 H21 125.7 . . ?
N17 C22 C23 110.0(3) . . ?
N17 C22 H22 125.0 . . ?
C23 C22 H22 125.0 . . ?
C24 C23 C22 105.3(3) . . ?
C24 C23 H23 127.3 . . ?
C22 C23 H23 127.3 . . ?
N18 C24 C23 108.8(4) . . ?
N18 C24 H24 125.6 . . ?
C23 C24 H24 125.6 . . ?
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 . . ?
O3 C32 O2 126.6(4) . . ?
O3 C32 C33A 106.2(6) . . ?
O2 C32 C33A 126.8(7) . . ?
O3 C32 C33B 123.8(6) . . ?
O2 C32 C33B 109.5(5) . . ?
C33A C32 C33B 20.0(4) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N21 C36 C35 178.2(5) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N22 C38 C37 174.2(5) . . ?
N19 C25A H25A 109.5 . . ?
N19 C25A H25B 109.5 . . ?
N19 C25A H25C 109.5 . . ?
N19 C26A H26A 109.5 . . ?
N19 C26A H26B 109.5 . . ?
N19 C26A H26C 109.5 . . ?
N19 C27A C28A 111.8(9) . . ?
N19 C27A H27A 109.3 . . ?
C28A C27A H27A 109.3 . . ?
N19 C27A H27B 109.3 . . ?
C28A C27A H27B 109.3 . . ?
H27A C27A H27B 107.9 . . ?
O1 C28A C27A 102.7(9) . . ?
O1 C28A C29A 104.4(9) . . ?
C27A C28A C29A 112.3(12) . . ?
O1 C28A H28A 112.3 . . ?
C27A C28A H28A 112.3 . . ?
C29A C28A H28A 112.3 . . ?
N20 C29A C28A 106.6(9) . . ?
N20 C29A H29A 110.4 . . ?
C28A C29A H29A 110.4 . . ?
N20 C29A H29B 110.4 . . ?
C28A C29A H29B 110.4 . . ?
H29A C29A H29B 108.6 . . ?
C34A C33A C32 112.7(11) . . ?
C34A C33A H33A 109.0 . . ?
C32 C33A H33A 109.0 . . ?
C34A C33A H33B 109.0 . . ?
C32 C33A H33B 109.0 . . ?
H33A C33A H33B 107.8 . . ?
N19 C25B H25D 109.5 . . ?
N19 C25B H25E 109.5 . . ?
N19 C25B H25F 109.5 . . ?
N19 C26B H26D 109.5 . . ?
N19 C26B H26E 109.5 . . ?
N19 C26B H26F 109.5 . . ?
N19 C27B C28B 107.9(13) . . ?
N19 C27B H27C 110.1 . . ?
C28B C27B H27C 110.1 . . ?
N19 C27B H27D 110.1 . . ?
C28B C27B H27D 110.1 . . ?
H27C C27B H27D 108.4 . . ?
O1 C28B C29B 110.2(18) . . ?
O1 C28B C27B 112.6(17) . . ?
C29B C28B C27B 107.9(16) . . ?
O1 C28B H28B 108.7 . . ?
C29B C28B H28B 108.7 . . ?
C27B C28B H28B 108.7 . . ?
C28B C29B N20 106.6(12) . . ?
C28B C29B H29C 110.4 . . ?
N20 C29B H29C 110.4 . . ?
C28B C29B H29D 110.4 . . ?
N20 C29B H29D 110.4 . . ?
H29C C29B H29D 108.6 . . ?
C34B C33B C32 118.6(8) . . ?
C34B C33B H33C 107.7 . . ?
C32 C33B H33C 107.7 . . ?
C34B C33B H33D 107.7 . . ?
C32 C33B H33D 107.7 . . ?
H33C C33B H33D 107.1 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C1 N1 Cu1 170.0(3) . . ?
C4 N4 Cu2 168.8(3) . . ?
C5 N5 Cu2 150.2(3) . . ?
C7 N7 N8 107.7(3) . . ?
C7 N7 Fe1 133.1(3) . . ?
N8 N7 Fe1 119.2(2) . . ?
C9 N8 N7 107.9(3) . . ?
C9 N8 B1 133.1(3) . . ?
N7 N8 B1 118.8(3) . . ?
C10 N9 N10 106.6(3) . . ?
C10 N9 Fe1 133.7(2) . . ?
N10 N9 Fe1 119.6(2) . . ?
C12 N10 N9 109.4(3) . . ?
C12 N10 B1 132.0(3) . . ?
N9 N10 B1 118.4(3) . . ?
C13 N11 N12 106.9(3) . . ?
C13 N11 Fe1 135.4(3) . . ?
N12 N11 Fe1 117.7(2) . . ?
C15 N12 N11 108.5(3) . . ?
C15 N12 B1 131.1(3) . . ?
N11 N12 B1 120.3(3) . . ?
C16 N13 N14 107.6(3) . . ?
C16 N13 Fe2 133.4(3) . . ?
N14 N13 Fe2 118.9(2) . . ?
N13 N14 C18 109.2(3) . . ?
N13 N14 B2 119.3(3) . . ?
C18 N14 B2 131.5(4) . . ?
C19 N15 N16 106.7(3) . . ?
C19 N15 Fe2 133.6(3) . . ?
N16 N15 Fe2 119.6(2) . . ?
C21 N16 N15 109.0(3) . . ?
C21 N16 B2 132.6(3) . . ?
N15 N16 B2 118.4(3) . . ?
C22 N17 N18 107.7(3) . . ?
C22 N17 Fe2 132.9(3) . . ?
N18 N17 Fe2 119.4(2) . . ?
C24 N18 N17 108.2(3) . . ?
C24 N18 B2 133.6(3) . . ?
N17 N18 B2 118.2(3) . . ?
C25B N19 C26A 83.4(8) . . ?
C25B N19 C27A 125.4(7) . . ?
C26A N19 C27A 111.7(5) . . ?
C25B N19 C27B 103.5(8) . . ?
C26A N19 C27B 132.6(6) . . ?
C27A N19 C27B 28.6(4) . . ?
C25B N19 C26B 113.4(9) . . ?
C26A N19 C26B 31.4(5) . . ?
C27A N19 C26B 86.0(6) . . ?
C27B N19 C26B 113.0(7) . . ?
C25B N19 C25A 30.0(7) . . ?
C26A N19 C25A 112.5(5) . . ?
C27A N19 C25A 105.0(5) . . ?
C27B N19 C25A 78.1(6) . . ?
C26B N19 C25A 139.8(6) . . ?
C25B N19 Cu1 115.1(6) . . ?
C26A N19 Cu1 115.1(4) . . ?
C27A N19 Cu1 105.1(3) . . ?
C27B N19 Cu1 104.2(5) . . ?
C26B N19 Cu1 107.5(5) . . ?
C25A N19 Cu1 106.6(4) . . ?
C31 N20 C30 107.0(3) . . ?
C31 N20 C29A 100.4(5) . . ?
C30 N20 C29A 123.7(5) . . ?
C31 N20 C29B 124.1(6) . . ?
C30 N20 C29B 93.6(7) . . ?
C29A N20 C29B 32.1(5) . . ?
C31 N20 Cu2 113.4(3) . . ?
C30 N20 Cu2 110.2(2) . . ?
C29A N20 Cu2 102.0(3) . . ?
C29B N20 Cu2 106.4(4) . . ?
C28B O1 C28A 20.1(7) . . ?
C28B O1 Cu1 114.7(11) . . ?
C28A O1 Cu1 109.7(6) . . ?
C28B O1 Cu2 111.4(11) . . ?
C28A O1 Cu2 116.0(7) . . ?
Cu1 O1 Cu2 133.34(14) . . ?
C32 O2 Cu1 133.0(3) . . ?
C32 O3 Cu2 133.4(3) . . ?
Cu1 O4 H4A 109.3 . . ?
Cu1 O4 H4B 108.8 . . ?
H4A O4 H4B 109.8 . . ?
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 C2 1.914(4) . ?
Fe1 C1 1.914(3) . ?
Fe1 C3 1.934(4) . ?
Fe1 N9 1.973(3) . ?
Fe1 N11 1.979(3) . ?
Fe1 N7 1.983(3) . ?
Fe2 C4 1.910(3) . ?
Fe2 C5 1.928(3) 2_545 ?
Fe2 C6 1.943(4) . ?
Fe2 N15 1.972(3) . ?
Fe2 N17 1.976(3) . ?
Fe2 N13 1.983(3) . ?
Cu1 O1 1.899(2) . ?
Cu1 N1 1.954(3) . ?
Cu1 O2 1.958(3) . ?
Cu1 N19 2.061(3) . ?
Cu1 O4 2.329(3) . ?
Cu2 O1 1.899(3) . ?
Cu2 N4 1.968(3) . ?
Cu2 O3 1.969(3) . ?
Cu2 N20 2.051(3) . ?
Cu2 N5 2.255(3) . ?
B1 N8 1.519(5) . ?
B1 N12 1.521(6) . ?
B1 N10 1.542(6) . ?
B1 H1 0.9801 . ?
B2 N18 1.523(5) . ?
B2 N16 1.530(6) . ?
B2 N14 1.532(5) . ?
B2 H2 0.9798 . ?
C1 N1 1.138(4) . ?
C2 N2 1.144(5) . ?
C3 N3 1.135(5) . ?
C4 N4 1.144(4) . ?
C5 N5 1.151(5) . ?
C5 Fe2 1.928(3) 2 ?
C6 N6 1.118(5) . ?
C7 N7 1.329(5) . ?
C7 C8 1.391(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.360(6) . ?
C8 H8 0.9300 . ?
C9 N8 1.348(5) . ?
C9 H9 0.9300 . ?
C10 N9 1.332(5) . ?
C10 C11 1.376(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.347(6) . ?
C11 H11 0.9300 . ?
C12 N10 1.331(5) . ?
C12 H12 0.9300 . ?
C13 N11 1.327(5) . ?
C13 C14 1.378(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(6) . ?
C14 H14 0.9300 . ?
C15 N12 1.350(5) . ?
C15 H15 0.9300 . ?
C16 N13 1.324(5) . ?
C16 C17 1.389(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.352(6) . ?
C17 H17 0.9300 . ?
C18 N14 1.353(5) . ?
C18 H18 0.9300 . ?
C19 N15 1.335(5) . ?
C19 C20 1.377(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.343(6) . ?
C20 H20 0.9300 . ?
C21 N16 1.345(5) . ?
C21 H21 0.9300 . ?
C22 N17 1.311(4) . ?
C22 C23 1.383(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(6) . ?
C23 H23 0.9300 . ?
C24 N18 1.342(5) . ?
C24 H24 0.9300 . ?
C30 N20 1.472(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N20 1.451(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O3 1.253(5) . ?
C32 O2 1.254(5) . ?
C32 C33A 1.504(17) . ?
C32 C33B 1.532(14) . ?
C35 C36 1.485(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N21 1.128(5) . ?
C37 C38 1.409(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N22 1.130(6) . ?
C25A N19 1.594(9) . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C26A N19 1.453(8) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A N19 1.455(7) . ?
C27A C28A 1.49(2) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A O1 1.477(14) . ?
C28A C29A 1.544(19) . ?
C28A H28A 0.9800 . ?
C29A N20 1.486(8) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C33A C34A 1.467(15) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C25B N19 1.445(14) . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26B N19 1.508(12) . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B N19 1.476(13) . ?
C27B C28B 1.52(3) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B O1 1.38(2) . ?
C28B C29B 1.44(3) . ?
C28B H28B 0.9800 . ?
C29B N20 1.577(11) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C33B C34B 1.400(15) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
N7 N8 1.358(4) . ?
N9 N10 1.357(4) . ?
N11 N12 1.369(4) . ?
N13 N14 1.343(4) . ?
N15 N16 1.354(4) . ?
N17 N18 1.365(4) . ?
O4 H4A 0.8499 . ?
O4 H4B 0.8500 . ?
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
C2 Fe1 C1 N1 -88(10) . . . . ?
C3 Fe1 C1 N1 1(10) . . . . ?
N9 Fe1 C1 N1 93(10) . . . . ?
N11 Fe1 C1 N1 -180(100) . . . . ?
N7 Fe1 C1 N1 -51(12) . . . . ?
C1 Fe1 C2 N2 41(9) . . . . ?
C3 Fe1 C2 N2 -48(9) . . . . ?
N9 Fe1 C2 N2 51(10) . . . . ?
N11 Fe1 C2 N2 136(9) . . . . ?
N7 Fe1 C2 N2 -137(9) . . . . ?
C2 Fe1 C3 N3 -106(4) . . . . ?
C1 Fe1 C3 N3 169(4) . . . . ?
N9 Fe1 C3 N3 78(4) . . . . ?
N11 Fe1 C3 N3 3(5) . . . . ?
N7 Fe1 C3 N3 -13(4) . . . . ?
C5 Fe2 C4 N4 -18(4) 2_545 . . . ?
C6 Fe2 C4 N4 75(4) . . . . ?
N15 Fe2 C4 N4 167(4) . . . . ?
N17 Fe2 C4 N4 -105(4) . . . . ?
N13 Fe2 C4 N4 20(6) . . . . ?
C4 Fe2 C6 N6 151(10) . . . . ?
C5 Fe2 C6 N6 -125(10) 2_545 . . . ?
N15 Fe2 C6 N6 58(10) . . . . ?
N17 Fe2 C6 N6 -32(13) . . . . ?
N13 Fe2 C6 N6 -32(10) . . . . ?
N7 C7 C8 C9 -0.5(5) . . . . ?
C7 C8 C9 N8 1.6(5) . . . . ?
N9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 N10 0.1(4) . . . . ?
N11 C13 C14 C15 1.5(5) . . . . ?
C13 C14 C15 N12 -1.5(5) . . . . ?
N13 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 N14 1.0(5) . . . . ?
N15 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 N16 -1.5(5) . . . . ?
N17 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 N18 -0.3(5) . . . . ?
N19 C27A C28A O1 53.5(11) . . . . ?
N19 C27A C28A C29A 165.1(7) . . . . ?
O1 C28A C29A N20 -50.6(11) . . . . ?
C27A C28A C29A N20 -161.1(7) . . . . ?
O3 C32 C33A C34A -177.1(9) . . . . ?
O2 C32 C33A C34A -3.5(16) . . . . ?
C33B C32 C33A C34A 30(3) . . . . ?
N19 C27B C28B O1 -39(2) . . . . ?
N19 C27B C28B C29B -161.2(12) . . . . ?
O1 C28B C29B N20 47.7(19) . . . . ?
C27B C28B C29B N20 171.0(11) . . . . ?
O3 C32 C33B C34B -11.0(14) . . . . ?
O2 C32 C33B C34B 172.7(9) . . . . ?
C33A C32 C33B C34B 21(3) . . . . ?
Fe1 C1 N1 Cu1 -6(12) . . . . ?
O1 Cu1 N1 C1 60(2) . . . . ?
O2 Cu1 N1 C1 -40.3(19) . . . . ?
N19 Cu1 N1 C1 129.3(19) . . . . ?
O4 Cu1 N1 C1 -132.9(19) . . . . ?
Fe2 C4 N4 Cu2 -53(5) . . . . ?
O1 Cu2 N4 C4 -7.8(18) . . . . ?
O3 Cu2 N4 C4 -102.5(16) . . . . ?
N20 Cu2 N4 C4 67.7(16) . . . . ?
N5 Cu2 N4 C4 162.1(15) . . . . ?
Fe2 C5 N5 Cu2 -14(3) 2 . . . ?
O1 Cu2 N5 C5 -48.8(6) . . . . ?
N4 Cu2 N5 C5 134.6(6) . . . . ?
O3 Cu2 N5 C5 45.6(6) . . . . ?
N20 Cu2 N5 C5 -132.7(6) . . . . ?
C8 C7 N7 N8 -0.7(4) . . . . ?
C8 C7 N7 Fe1 178.2(3) . . . . ?
C2 Fe1 N7 C7 38.7(4) . . . . ?
C1 Fe1 N7 C7 2(4) . . . . ?
C3 Fe1 N7 C7 -50.4(4) . . . . ?
N9 Fe1 N7 C7 -141.9(4) . . . . ?
N11 Fe1 N7 C7 130.8(4) . . . . ?
C2 Fe1 N7 N8 -142.6(3) . . . . ?
C1 Fe1 N7 N8 -179(100) . . . . ?
C3 Fe1 N7 N8 128.3(3) . . . . ?
N9 Fe1 N7 N8 36.9(3) . . . . ?
N11 Fe1 N7 N8 -50.5(3) . . . . ?
C8 C9 N8 N7 -2.0(5) . . . . ?
C8 C9 N8 B1 172.0(4) . . . . ?
C7 N7 N8 C9 1.6(4) . . . . ?
Fe1 N7 N8 C9 -177.4(3) . . . . ?
C7 N7 N8 B1 -173.4(3) . . . . ?
Fe1 N7 N8 B1 7.6(4) . . . . ?
N12 B1 N8 C9 -120.5(4) . . . . ?
N10 B1 N8 C9 125.2(4) . . . . ?
N12 B1 N8 N7 53.0(4) . . . . ?
N10 B1 N8 N7 -61.3(4) . . . . ?
C11 C10 N9 N10 0.9(4) . . . . ?
C11 C10 N9 Fe1 177.7(3) . . . . ?
C2 Fe1 N9 C10 -44(2) . . . . ?
C1 Fe1 N9 C10 -34.6(3) . . . . ?
C3 Fe1 N9 C10 54.9(3) . . . . ?
N11 Fe1 N9 C10 -129.3(3) . . . . ?
N7 Fe1 N9 C10 144.1(3) . . . . ?
C2 Fe1 N9 N10 132(2) . . . . ?
C1 Fe1 N9 N10 141.8(3) . . . . ?
C3 Fe1 N9 N10 -128.7(3) . . . . ?
N11 Fe1 N9 N10 47.2(3) . . . . ?
N7 Fe1 N9 N10 -39.4(3) . . . . ?
C11 C12 N10 N9 0.4(4) . . . . ?
C11 C12 N10 B1 -174.7(4) . . . . ?
C10 N9 N10 C12 -0.8(4) . . . . ?
Fe1 N9 N10 C12 -178.1(2) . . . . ?
C10 N9 N10 B1 175.0(3) . . . . ?
Fe1 N9 N10 B1 -2.3(4) . . . . ?
N8 B1 N10 C12 -127.0(4) . . . . ?
N12 B1 N10 C12 119.2(4) . . . . ?
N8 B1 N10 N9 58.3(4) . . . . ?
N12 B1 N10 N9 -55.6(4) . . . . ?
C14 C13 N11 N12 -0.9(4) . . . . ?
C14 C13 N11 Fe1 179.3(3) . . . . ?
C2 Fe1 N11 C13 -43.5(4) . . . . ?
C1 Fe1 N11 C13 42.3(4) . . . . ?
C3 Fe1 N11 C13 -152.2(18) . . . . ?
N9 Fe1 N11 C13 132.6(4) . . . . ?
N7 Fe1 N11 C13 -136.0(4) . . . . ?
C2 Fe1 N11 N12 136.7(3) . . . . ?
C1 Fe1 N11 N12 -137.5(3) . . . . ?
C3 Fe1 N11 N12 28(2) . . . . ?
N9 Fe1 N11 N12 -47.2(3) . . . . ?
N7 Fe1 N11 N12 44.1(3) . . . . ?
C14 C15 N12 N11 1.0(5) . . . . ?
C14 C15 N12 B1 177.3(4) . . . . ?
C13 N11 N12 C15 -0.1(4) . . . . ?
Fe1 N11 N12 C15 179.8(3) . . . . ?
C13 N11 N12 B1 -176.9(3) . . . . ?
Fe1 N11 N12 B1 3.0(4) . . . . ?
N8 B1 N12 C15 124.3(4) . . . . ?
N10 B1 N12 C15 -120.6(4) . . . . ?
N8 B1 N12 N11 -59.8(4) . . . . ?
N10 B1 N12 N11 55.3(4) . . . . ?
C17 C16 N13 N14 -0.4(4) . . . . ?
C17 C16 N13 Fe2 179.1(3) . . . . ?
C4 Fe2 N13 C16 9(3) . . . . ?
C5 Fe2 N13 C16 46.0(4) 2_545 . . . ?
C6 Fe2 N13 C16 -45.9(4) . . . . ?
N15 Fe2 N13 C16 -138.0(4) . . . . ?
N17 Fe2 N13 C16 134.1(4) . . . . ?
C4 Fe2 N13 N14 -172(2) . . . . ?
C5 Fe2 N13 N14 -134.6(3) 2_545 . . . ?
C6 Fe2 N13 N14 133.5(3) . . . . ?
N15 Fe2 N13 N14 41.4(3) . . . . ?
N17 Fe2 N13 N14 -46.5(3) . . . . ?
C16 N13 N14 C18 1.0(4) . . . . ?
Fe2 N13 N14 C18 -178.5(2) . . . . ?
C16 N13 N14 B2 -177.9(3) . . . . ?
Fe2 N13 N14 B2 2.6(4) . . . . ?
C17 C18 N14 N13 -1.3(4) . . . . ?
C17 C18 N14 B2 177.4(4) . . . . ?
N18 B2 N14 N13 56.6(4) . . . . ?
N16 B2 N14 N13 -58.4(4) . . . . ?
N18 B2 N14 C18 -122.0(4) . . . . ?
N16 B2 N14 C18 123.0(4) . . . . ?
C20 C19 N15 N16 0.8(4) . . . . ?
C20 C19 N15 Fe2 176.9(3) . . . . ?
C4 Fe2 N15 C19 -37.1(4) . . . . ?
C5 Fe2 N15 C19 -89.9(15) 2_545 . . . ?
C6 Fe2 N15 C19 50.2(4) . . . . ?
N17 Fe2 N15 C19 -131.4(4) . . . . ?
N13 Fe2 N15 C19 141.2(4) . . . . ?
C4 Fe2 N15 N16 138.6(3) . . . . ?
C5 Fe2 N15 N16 85.9(15) 2_545 . . . ?
C6 Fe2 N15 N16 -134.0(3) . . . . ?
N17 Fe2 N15 N16 44.4(3) . . . . ?
N13 Fe2 N15 N16 -43.0(3) . . . . ?
C20 C21 N16 N15 2.0(4) . . . . ?
C20 C21 N16 B2 -176.6(4) . . . . ?
C19 N15 N16 C21 -1.7(4) . . . . ?
Fe2 N15 N16 C21 -178.5(2) . . . . ?
C19 N15 N16 B2 177.1(3) . . . . ?
Fe2 N15 N16 B2 0.3(4) . . . . ?
N18 B2 N16 C21 120.0(4) . . . . ?
N14 B2 N16 C21 -125.1(4) . . . . ?
N18 B2 N16 N15 -58.5(4) . . . . ?
N14 B2 N16 N15 56.4(4) . . . . ?
C23 C22 N17 N18 -0.2(4) . . . . ?
C23 C22 N17 Fe2 177.8(3) . . . . ?
C4 Fe2 N17 C22 44.8(3) . . . . ?
C5 Fe2 N17 C22 -39.0(3) 2_545 . . . ?
C6 Fe2 N17 C22 -133(5) . . . . ?
N15 Fe2 N17 C22 137.5(3) . . . . ?
N13 Fe2 N17 C22 -132.8(3) . . . . ?
C4 Fe2 N17 N18 -137.4(3) . . . . ?
C5 Fe2 N17 N18 138.7(3) 2_545 . . . ?
C6 Fe2 N17 N18 45(5) . . . . ?
N15 Fe2 N17 N18 -44.7(3) . . . . ?
N13 Fe2 N17 N18 45.0(3) . . . . ?
C23 C24 N18 N17 0.2(5) . . . . ?
C23 C24 N18 B2 -178.1(4) . . . . ?
C22 N17 N18 C24 0.0(4) . . . . ?
Fe2 N17 N18 C24 -178.3(3) . . . . ?
C22 N17 N18 B2 178.6(3) . . . . ?
Fe2 N17 N18 B2 0.3(4) . . . . ?
N16 B2 N18 C24 -124.0(5) . . . . ?
N14 B2 N18 C24 120.3(5) . . . . ?
N16 B2 N18 N17 57.9(4) . . . . ?
N14 B2 N18 N17 -57.9(4) . . . . ?
C28A C27A N19 C25B 105.0(13) . . . . ?
C28A C27A N19 C26A -157.5(10) . . . . ?
C28A C27A N19 C27B 59.9(14) . . . . ?
C28A C27A N19 C26B -139.0(11) . . . . ?
C28A C27A N19 C25A 80.3(10) . . . . ?
C28A C27A N19 Cu1 -32.0(9) . . . . ?
C28B C27B N19 C25B 161.5(14) . . . . ?
C28B C27B N19 C26A -105.0(14) . . . . ?
C28B C27B N19 C27A -54.9(14) . . . . ?
C28B C27B N19 C26B -75.5(15) . . . . ?
C28B C27B N19 C25A 145.2(13) . . . . ?
C28B C27B N19 Cu1 40.8(13) . . . . ?
O1 Cu1 N19 C25B -139.7(9) . . . . ?
N1 Cu1 N19 C25B 46.9(9) . . . . ?
O2 Cu1 N19 C25B 138.3(11) . . . . ?
O4 Cu1 N19 C25B -47.9(9) . . . . ?
O1 Cu1 N19 C26A 125.7(5) . . . . ?
N1 Cu1 N19 C26A -47.7(5) . . . . ?
O2 Cu1 N19 C26A 43.7(9) . . . . ?
O4 Cu1 N19 C26A -142.6(5) . . . . ?
O1 Cu1 N19 C27A 2.3(5) . . . . ?
N1 Cu1 N19 C27A -171.0(5) . . . . ?
O2 Cu1 N19 C27A -79.7(8) . . . . ?
O4 Cu1 N19 C27A 94.1(5) . . . . ?
O1 Cu1 N19 C27B -27.2(6) . . . . ?
N1 Cu1 N19 C27B 159.4(6) . . . . ?
O2 Cu1 N19 C27B -109.2(9) . . . . ?
O4 Cu1 N19 C27B 64.6(6) . . . . ?
O1 Cu1 N19 C26B 92.9(7) . . . . ?
N1 Cu1 N19 C26B -80.5(7) . . . . ?
O2 Cu1 N19 C26B 10.9(10) . . . . ?
O4 Cu1 N19 C26B -175.3(7) . . . . ?
O1 Cu1 N19 C25A -108.8(4) . . . . ?
N1 Cu1 N19 C25A 77.8(4) . . . . ?
O2 Cu1 N19 C25A 169.2(7) . . . . ?
O4 Cu1 N19 C25A -17.0(4) . . . . ?
C28A C29A N20 C31 170.7(7) . . . . ?
C28A C29A N20 C30 -70.7(8) . . . . ?
C28A C29A N20 C29B -48.0(10) . . . . ?
C28A C29A N20 Cu2 53.8(8) . . . . ?
C28B C29B N20 C31 110.1(12) . . . . ?
C28B C29B N20 C30 -136.6(13) . . . . ?
C28B C29B N20 C29A 62.1(14) . . . . ?
C28B C29B N20 Cu2 -24.3(14) . . . . ?
O1 Cu2 N20 C31 -140.2(3) . . . . ?
N4 Cu2 N20 C31 58.8(3) . . . . ?
O3 Cu2 N20 C31 144.8(7) . . . . ?
N5 Cu2 N20 C31 -45.0(3) . . . . ?
O1 Cu2 N20 C30 99.9(3) . . . . ?
N4 Cu2 N20 C30 -61.1(3) . . . . ?
O3 Cu2 N20 C30 24.9(9) . . . . ?
N5 Cu2 N20 C30 -164.9(3) . . . . ?
O1 Cu2 N20 C29A -33.2(5) . . . . ?
N4 Cu2 N20 C29A 165.8(5) . . . . ?
O3 Cu2 N20 C29A -108.2(9) . . . . ?
N5 Cu2 N20 C29A 62.0(5) . . . . ?
O1 Cu2 N20 C29B -0.4(7) . . . . ?
N4 Cu2 N20 C29B -161.4(7) . . . . ?
O3 Cu2 N20 C29B -75.4(10) . . . . ?
N5 Cu2 N20 C29B 94.8(7) . . . . ?
C29B C28B O1 C28A 57(4) . . . . ?
C27B C28B O1 C28A -64(4) . . . . ?
C29B C28B O1 Cu1 136.7(13) . . . . ?
C27B C28B O1 Cu1 16.2(19) . . . . ?
C29B C28B O1 Cu2 -50.4(16) . . . . ?
C27B C28B O1 Cu2 -170.9(12) . . . . ?
C27A C28A O1 C28B 58(5) . . . . ?
C29A C28A O1 C28B -59(5) . . . . ?
C27A C28A O1 Cu1 -49.8(9) . . . . ?
C29A C28A O1 Cu1 -167.2(7) . . . . ?
C27A C28A O1 Cu2 139.8(7) . . . . ?
C29A C28A O1 Cu2 22.5(11) . . . . ?
N1 Cu1 O1 C28B 76.1(14) . . . . ?
O2 Cu1 O1 C28B 176.2(9) . . . . ?
N19 Cu1 O1 C28B 6.4(9) . . . . ?
O4 Cu1 O1 C28B -90.9(9) . . . . ?
N1 Cu1 O1 C28A 97.1(12) . . . . ?
O2 Cu1 O1 C28A -162.8(6) . . . . ?
N19 Cu1 O1 C28A 27.5(6) . . . . ?
O4 Cu1 O1 C28A -69.9(6) . . . . ?
N1 Cu1 O1 Cu2 -94.9(11) . . . . ?
O2 Cu1 O1 Cu2 5.2(2) . . . . ?
N19 Cu1 O1 Cu2 -164.5(2) . . . . ?
O4 Cu1 O1 Cu2 98.2(2) . . . . ?
N4 Cu2 O1 C28B 104.0(10) . . . . ?
O3 Cu2 O1 C28B -162.4(9) . . . . ?
N20 Cu2 O1 C28B 27.1(9) . . . . ?
N5 Cu2 O1 C28B -66.2(9) . . . . ?
N4 Cu2 O1 C28A 82.6(7) . . . . ?
O3 Cu2 O1 C28A 176.2(6) . . . . ?
N20 Cu2 O1 C28A 5.7(6) . . . . ?
N5 Cu2 O1 C28A -87.6(6) . . . . ?
N4 Cu2 O1 Cu1 -84.9(4) . . . . ?
O3 Cu2 O1 Cu1 8.7(2) . . . . ?
N20 Cu2 O1 Cu1 -161.8(2) . . . . ?
N5 Cu2 O1 Cu1 104.9(2) . . . . ?
O3 C32 O2 Cu1 21.3(6) . . . . ?
C33A C32 O2 Cu1 -151.0(8) . . . . ?
C33B C32 O2 Cu1 -162.6(6) . . . . ?
O1 Cu1 O2 C32 -24.9(4) . . . . ?
N1 Cu1 O2 C32 148.1(4) . . . . ?
N19 Cu1 O2 C32 56.3(8) . . . . ?
O4 Cu1 O2 C32 -117.6(4) . . . . ?
O2 C32 O3 Cu2 8.7(6) . . . . ?
C33A C32 O3 Cu2 -177.6(7) . . . . ?
C33B C32 O3 Cu2 -166.9(6) . . . . ?
O1 Cu2 O3 C32 -20.4(4) . . . . ?
N4 Cu2 O3 C32 140.1(4) . . . . ?
N20 Cu2 O3 C32 53.7(9) . . . . ?
N5 Cu2 O3 C32 -116.4(4) . . . . ?
