#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:26:54 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244668 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/93/7239360.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_7239360
loop_
_publ_author_name
'Zhou, Hongbo'
'Yan, Jiahao'
'Shen, Xiaoping'
'Zhou, Hu'
'Yuan, Aihua'
_publ_section_title
;
 Low dimensional cyano-bridged heterobimetallic M--FeIII(M = NiII, CuII)
 complexes constructed from Mer-[FeIII(qcq)(CN)3]−building blocks:
 syntheses, structures and magnetic properties
;
_journal_issue                   1
_journal_name_full               'RSC Adv.'
_journal_page_first              61
_journal_paper_doi               10.1039/C3RA45218B
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C58 H67.5 Cu Fe2 N18 O6.75'
_chemical_formula_weight         1300.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                101.583(3)
_cell_angle_beta                 94.969(3)
_cell_angle_gamma                94.440(3)
_cell_formula_units_Z            1
_cell_length_a                   10.350(2)
_cell_length_b                   12.023(3)
_cell_length_c                   12.921(3)
_cell_measurement_reflns_used    4085
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.1
_cell_volume                     1561.8(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11219
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_correction_T_min  0.8196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             667
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5437
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0480
_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)+(0.0727P)²+0.0494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                3955
_reflns_number_total             5437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45218b.txt
_cod_data_source_block           4
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239360
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
C1 C 0.1880(3) 0.0528(3) 0.3945(3) 0.0308(8) Uani 1 1 d . . .
C2 C -0.0713(3) 0.0407(3) 0.3089(3) 0.0312(8) Uani 1 1 d . . .
C3 C 0.2457(3) 0.2504(3) 0.3597(3) 0.0328(8) Uani 1 1 d . . .
C4 C 0.1539(3) 0.0150(3) 0.1202(3) 0.0369(9) Uani 1 1 d . . .
C5 C 0.1614(3) -0.0837(3) 0.1614(3) 0.0389(9) Uani 1 1 d . . .
H5 H 0.1384 -0.0833 0.2310 0.047 Uiso 1 1 calc R . .
C6 C 0.2014(4) -0.1810(4) 0.1034(3) 0.0506(11) Uani 1 1 d . . .
H6 H 0.2041 -0.2477 0.1320 0.061 Uiso 1 1 calc R . .
C7 C 0.2385(4) -0.1811(5) 0.0005(3) 0.0623(14) Uani 1 1 d . . .
H7 H 0.2694 -0.2475 -0.0389 0.075 Uiso 1 1 calc R . .
C8 C 0.2306(4) -0.0882(5) -0.0425(3) 0.0600(13) Uani 1 1 d . . .
H8 H 0.2553 -0.0904 -0.1119 0.072 Uiso 1 1 calc R . .
C9 C 0.1860(4) 0.0132(4) 0.0145(3) 0.0466(10) Uani 1 1 d . . .
C10 C 0.1690(4) 0.1084(4) -0.0300(3) 0.0554(12) Uani 1 1 d . . .
H10 H 0.1938 0.1096 -0.0989 0.067 Uiso 1 1 calc R . .
C11 C 0.1173(4) 0.1987(4) 0.0254(3) 0.0533(12) Uani 1 1 d . . .
H11 H 0.1019 0.2624 -0.0055 0.064 Uiso 1 1 calc R . .
C12 C 0.0863(4) 0.1980(3) 0.1288(3) 0.0429(10) Uani 1 1 d . . .
C13 C 0.0189(4) 0.2913(3) 0.1892(3) 0.0446(10) Uani 1 1 d . . .
C14 C -0.0729(3) 0.3382(3) 0.3585(3) 0.0396(9) Uani 1 1 d . . .
C15 C -0.1511(4) 0.4229(3) 0.3443(4) 0.0506(11) Uani 1 1 d . . .
H15 H -0.1672 0.4409 0.2763 0.061 Uiso 1 1 calc R . .
C16 C -0.2067(4) 0.4826(3) 0.4329(4) 0.0582(13) Uani 1 1 d . . .
H16 H -0.2624 0.5395 0.4226 0.070 Uiso 1 1 calc R . .
C17 C -0.1840(4) 0.4618(3) 0.5315(4) 0.0524(11) Uani 1 1 d . . .
H17 H -0.2215 0.5053 0.5891 0.063 Uiso 1 1 calc R . .
C18 C -0.1047(4) 0.3759(3) 0.5491(3) 0.0431(10) Uani 1 1 d . . .
C19 C -0.0742(4) 0.3475(3) 0.6483(3) 0.0451(10) Uani 1 1 d . . .
H19 H -0.1059 0.3887 0.7101 0.054 Uiso 1 1 calc R . .
C20 C 0.0008(4) 0.2611(3) 0.6552(3) 0.0443(10) Uani 1 1 d . . .
H20 H 0.0212 0.2413 0.7219 0.053 Uiso 1 1 calc R . .
C21 C 0.0482(3) 0.2010(3) 0.5639(3) 0.0379(9) Uani 1 1 d . . .
H21 H 0.0992 0.1398 0.5702 0.046 Uiso 1 1 calc R . .
C22 C -0.0509(3) 0.3129(3) 0.4610(3) 0.0357(8) Uani 1 1 d . . .
C23 C 0.4106(4) -0.2343(3) 0.3841(3) 0.0439(10) Uani 1 1 d . . .
H23A H 0.4002 -0.3164 0.3860 0.053 Uiso 1 1 calc R . .
H23B H 0.3226 -0.2103 0.3698 0.053 Uiso 1 1 calc R . .
C24 C 0.3891(4) -0.1854(3) 0.5764(3) 0.0416(9) Uani 1 1 d . . .
H24A H 0.3954 -0.2626 0.5912 0.050 Uiso 1 1 calc R . .
H24B H 0.2966 -0.1775 0.5553 0.050 Uiso 1 1 calc R . .
C25 C 0.4394(4) -0.0961(3) 0.6738(3) 0.0422(9) Uani 1 1 d . . .
H25A H 0.3830 -0.1002 0.7314 0.051 Uiso 1 1 calc R . .
H25B H 0.5290 -0.1087 0.6992 0.051 Uiso 1 1 calc R . .
C26 C 0.5099(4) 0.1100(3) 0.7275(3) 0.0431(10) Uani 1 1 d . . .
H26A H 0.4685 0.1134 0.7942 0.052 Uiso 1 1 calc R . .
H26B H 0.6003 0.0909 0.7411 0.052 Uiso 1 1 calc R . .
C27 C 0.3970(4) 0.2782(4) 0.7107(4) 0.0652(13) Uani 1 1 d D . .
H27A H 0.3353 0.2369 0.7470 0.078 Uiso 0.202(9) 1 d PR B 1
H27B H 0.3554 0.2763 0.6380 0.078 Uiso 0.202(9) 1 d PR B 1
H27C H 0.3210 0.2258 0.6773 0.078 Uiso 0.798(9) 1 d PR B 2
H27D H 0.4034 0.3437 0.6753 0.078 Uiso 0.798(9) 1 d PR B 2
C28 C 0.418(3) 0.4016(8) 0.7715(15) 0.128(3) Uani 0.202(9) 1 d PDU B 1
H28A H 0.4732 0.4432 0.7303 0.153 Uiso 0.202(9) 1 calc PR B 1
H28B H 0.3315 0.4319 0.7673 0.153 Uiso 0.202(9) 1 calc PR B 1
C29 C 0.475(3) 0.439(2) 0.8869(15) 0.157(11) Uani 0.30 1 d PDU B 1
H29A H 0.4806 0.5221 0.9061 0.235 Uiso 0.202(9) 1 d PR B 1
H29B H 0.5626 0.4135 0.8943 0.235 Uiso 0.202(9) 1 d PR B 1
H29C H 0.4206 0.4063 0.9341 0.235 Uiso 0.202(9) 1 d PR B 1
C28' C 0.3781(10) 0.3202(8) 0.8288(5) 0.128(3) Uani 0.798(9) 1 d PDU B 2
H28C H 0.3536 0.2507 0.8555 0.153 Uiso 0.798(9) 1 calc PR B 2
H28D H 0.4659 0.3504 0.8646 0.153 Uiso 0.798(9) 1 calc PR B 2
C29' C 0.2877(12) 0.4060(10) 0.8731(10) 0.169(5) Uani 0.70 1 d PDU B 2
H29D H 0.3145 0.4803 0.8573 0.254 Uiso 0.798(9) 1 d PR B 2
H29E H 0.2923 0.4128 0.9502 0.254 Uiso 0.798(9) 1 d PR B 2
H29F H 0.1981 0.3807 0.8414 0.254 Uiso 0.798(9) 1 d PR B 2
Cu1 Cu 0.5000 0.0000 0.5000 0.03105(18) Uani 1 2 d S . .
Fe1 Fe 0.08024(4) 0.15379(4) 0.33130(4) 0.02996(17) Uani 1 1 d . . .
N1 N 0.2597(3) 0.0021(2) 0.4351(2) 0.0347(7) Uani 1 1 d . . .
N2 N -0.1628(3) -0.0236(3) 0.2958(2) 0.0367(7) Uani 1 1 d . . .
N3 N 0.3440(3) 0.3064(3) 0.3808(3) 0.0453(8) Uani 1 1 d . . .
N4 N 0.1096(3) 0.1116(3) 0.1778(2) 0.0353(7) Uani 1 1 d . . .
N5 N -0.0081(3) 0.2689(3) 0.2836(2) 0.0360(7) Uani 1 1 d . . .
N6 N 0.0247(3) 0.2262(2) 0.4690(2) 0.0326(7) Uani 1 1 d . . .
N7 N 0.4690(3) -0.1694(2) 0.4900(2) 0.0347(7) Uani 1 1 d . . .
H7A H 0.5493 -0.1961 0.5041 0.042 Uiso 1 1 calc R . .
N8 N 0.4386(3) 0.0169(2) 0.6449(2) 0.0346(7) Uani 1 1 d . . .
H8A H 0.3521 0.0329 0.6384 0.042 Uiso 1 1 calc R . .
N9 N 0.5147(3) 0.2198(3) 0.7023(3) 0.0446(8) Uani 1 1 d . . .
O1 O -0.0081(3) 0.3746(3) 0.1521(2) 0.0633(9) Uani 1 1 d . . .
O2 O 0.5498(16) 0.5551(13) 0.7579(13) 0.326(10) Uani 0.745(18) 1 d P C 1
O3 O 0.749(2) 0.4729(13) 0.8604(12) 0.216(8) Uani 0.390(11) 1 d P D 1
O4 O 0.5041(14) 0.4679(13) 0.5638(13) 0.073(7) Uani 0.219(10) 1 d P A 2
O5 O 0.9708(19) 0.4338(10) 0.9346(9) 0.216(8) Uani 0.524(13) 1 d P E 2
O6 O 0.509(2) 0.679(2) 0.848(2) 0.326(10) Uani 0.495(16) 1 d P F 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'
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
N1 C1 Fe1 173.7(3) . .
N2 C2 Fe1 178.1(3) . .
N3 C3 Fe1 177.0(3) . .
N4 C4 C5 121.1(3) . .
N4 C4 C9 119.7(4) . .
C5 C4 C9 119.1(4) . .
C6 C5 C4 121.4(4) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 119.4(4) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C8 C7 C6 120.8(4) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 121.1(4) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C10 C9 C8 122.6(4) . .
C10 C9 C4 119.4(4) . .
C8 C9 C4 118.0(4) . .
C11 C10 C9 119.7(4) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C12 119.7(4) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
N4 C12 C11 122.7(4) . .
N4 C12 C13 115.8(3) . .
C11 C12 C13 121.4(4) . .
O1 C13 N5 127.5(4) . .
O1 C13 C12 121.6(4) . .
N5 C13 C12 110.9(3) . .
C15 C14 N5 128.7(4) . .
C15 C14 C22 119.3(4) . .
N5 C14 C22 111.9(3) . .
C14 C15 C16 118.7(4) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C17 C16 C15 122.7(4) . .
C17 C16 H16 118.6 . .
C15 C16 H16 118.6 . .
C16 C17 C18 120.2(4) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 124.9(4) . .
C19 C18 C22 117.0(3) . .
C17 C18 C22 118.1(4) . .
C20 C19 C18 119.6(4) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C21 120.0(4) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
N6 C21 C20 122.6(4) . .
N6 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
N6 C22 C18 122.8(4) . .
N6 C22 C14 116.3(3) . .
C18 C22 C14 120.9(3) . .
N9 C23 N7 114.4(3) 2_656 .
N9 C23 H23A 108.7 2_656 .
N7 C23 H23A 108.7 . .
N9 C23 H23B 108.7 2_656 .
N7 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
N7 C24 C25 108.2(3) . .
N7 C24 H24A 110.1 . .
C25 C24 H24A 110.1 . .
N7 C24 H24B 110.1 . .
C25 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
N8 C25 C24 107.9(3) . .
N8 C25 H25A 110.1 . .
C24 C25 H25A 110.1 . .
N8 C25 H25B 110.1 . .
C24 C25 H25B 110.1 . .
H25A C25 H25B 108.4 . .
N9 C26 N8 115.1(3) . .
N9 C26 H26A 108.5 . .
N8 C26 H26A 108.5 . .
N9 C26 H26B 108.5 . .
N8 C26 H26B 108.5 . .
H26A C26 H26B 107.5 . .
N9 C27 C28 114.9(12) . .
N9 C27 C28' 109.6(5) . .
C28 C27 C28' 54.3(10) . .
N9 C27 H27A 109.0 . .
C28 C27 H27A 107.5 . .
C28' C27 H27A 58.1 . .
N9 C27 H27B 108.8 . .
C28 C27 H27B 108.7 . .
C28' C27 H27B 141.6 . .
H27A C27 H27B 107.7 . .
N9 C27 H27C 110.1 . .
C28 C27 H27C 135.0 . .
C28' C27 H27C 108.1 . .
H27A C27 H27C 53.3 . .
H27B C27 H27C 56.6 . .
N9 C27 H27D 110.1 . .
C28 C27 H27D 57.0 . .
C28' C27 H27D 109.8 . .
H27A C27 H27D 140.8 . .
H27B C27 H27D 56.3 . .
H27C C27 H27D 109.2 . .
C29 C28 C27 124.2(7) . .
C29 C28 H27D 157.7 . .
C29 C28 H28A 106.3 . .
C27 C28 H28A 106.3 . .
H27D C28 H28A 73.0 . .
C29 C28 H28B 106.3 . .
C27 C28 H28B 106.3 . .
H27D C28 H28B 95.0 . .
H28A C28 H28B 106.4 . .
C28 C29 H29A 108.0 . .
C28 C29 H29B 109.1 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 111.3 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C29' C28' C27 126.6(8) . .
C29' C28' H27A 119.8 . .
C29' C28' H29C 60.0 . .
C27 C28' H29C 148.2 . .
H27A C28' H29C 172.0 . .
C29' C28' H28C 105.7 . .
C27 C28' H28C 105.7 . .
H27A C28' H28C 71.4 . .
H29C C28' H28C 100.8 . .
C29' C28' H28D 105.7 . .
C27 C28' H28D 105.7 . .
H27A C28' H28D 133.6 . .
H29C C28' H28D 49.1 . .
H28C C28' H28D 106.1 . .
C28' C29' H29C 61.1 . .
C28' C29' H29D 109.7 . .
H29C C29' H29D 90.3 . .
C28' C29' H29E 108.7 . .
H29C C29' H29E 61.8 . .
H29D C29' H29E 109.5 . .
C28' C29' H29F 110.0 . .
H29C C29' H29F 160.2 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
N8 Cu1 N8 180.0 . 2_656
N8 Cu1 N7 86.19(12) . .
N8 Cu1 N7 93.81(12) 2_656 .
N8 Cu1 N7 93.81(12) . 2_656
N8 Cu1 N7 86.19(12) 2_656 2_656
N7 Cu1 N7 180.0 . 2_656
N5 Fe1 C3 91.91(13) . .
N5 Fe1 C2 96.08(13) . .
C3 Fe1 C2 172.01(13) . .
N5 Fe1 C1 171.61(13) . .
C3 Fe1 C1 80.94(14) . .
C2 Fe1 C1 91.13(14) . .
N5 Fe1 N6 82.57(12) . .
C3 Fe1 N6 91.63(13) . .
C2 Fe1 N6 89.82(13) . .
C1 Fe1 N6 93.20(13) . .
N5 Fe1 N4 82.08(13) . .
C3 Fe1 N4 89.60(13) . .
C2 Fe1 N4 91.08(13) . .
C1 Fe1 N4 102.12(13) . .
N6 Fe1 N4 164.63(12) . .
C12 N4 C4 118.5(3) . .
C12 N4 Fe1 110.6(3) . .
C4 N4 Fe1 130.9(2) . .
C13 N5 C14 125.4(3) . .
C13 N5 Fe1 116.8(3) . .
C14 N5 Fe1 116.4(2) . .
C21 N6 C22 117.9(3) . .
C21 N6 Fe1 129.5(2) . .
C22 N6 Fe1 112.6(2) . .
C24 N7 C23 112.9(3) . .
C24 N7 Cu1 106.6(2) . .
C23 N7 Cu1 114.1(2) . .
C24 N7 H7A 107.7 . .
C23 N7 H7A 107.7 . .
Cu1 N7 H7A 107.7 . .
C26 N8 C25 113.0(3) . .
C26 N8 Cu1 115.4(2) . .
C25 N8 Cu1 107.0(2) . .
C26 N8 H8A 107.0 . .
C25 N8 H8A 107.0 . .
Cu1 N8 H8A 107.0 . .
C26 N9 C23 115.6(3) . 2_656
C26 N9 C27 117.0(3) . .
C23 N9 C27 116.5(3) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.153(4) .
C1 Fe1 1.958(4) .
C2 N2 1.153(4) .
C2 Fe1 1.955(4) .
C3 N3 1.155(4) .
C3 Fe1 1.957(4) .
C4 N4 1.382(5) .
C4 C5 1.399(5) .
C4 C9 1.430(5) .
C5 C6 1.370(5) .
C5 H5 0.9500 .
C6 C7 1.416(6) .
C6 H6 0.9500 .
C7 C8 1.348(7) .
C7 H7 0.9500 .
C8 C9 1.424(6) .
C8 H8 0.9500 .
C9 C10 1.396(6) .
C10 C11 1.350(6) .
C10 H10 0.9500 .
C11 C12 1.403(5) .
C11 H11 0.9500 .
C12 N4 1.347(5) .
C12 C13 1.489(6) .
C13 O1 1.234(4) .
C13 N5 1.348(5) .
C14 C15 1.380(5) .
C14 N5 1.398(5) .
C14 C22 1.420(5) .
C15 C16 1.417(6) .
C15 H15 0.9500 .
C16 C17 1.351(6) .
C16 H16 0.9500 .
C17 C18 1.410(6) .
C17 H17 0.9500 .
C18 C19 1.407(6) .
C18 C22 1.416(5) .
C19 C20 1.356(5) .
C19 H19 0.9500 .
C20 C21 1.403(5) .
C20 H20 0.9500 .
C21 N6 1.328(4) .
C21 H21 0.9500 .
C22 N6 1.366(4) .
C23 N9 1.444(5) 2_656
C23 N7 1.483(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N7 1.479(4) .
C24 C25 1.505(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 N8 1.480(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 N9 1.420(5) .
C26 N8 1.481(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 N9 1.454(5) .
C27 C28 1.523(5) .
C27 C28' 1.543(5) .
C27 H27A 0.9843 .
C27 H27B 0.9937 .
C27 H27C 0.9783 .
C27 H27D 0.9880 .
C28 C29 1.521(5) .
C28 H27D 1.2870 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C28' H28C 0.9900 .
C28' H28D 0.9900 .
C29' H29D 0.9800 .
C29' H29E 0.9800 .
C29' H29F 0.9800 .
Cu1 N8 2.006(3) .
Cu1 N8 2.006(3) 2_656
Cu1 N7 2.014(3) .
Cu1 N7 2.014(3) 2_656
Fe1 N5 1.890(3) .
Fe1 N6 1.971(3) .
Fe1 N4 2.001(3) .
N7 H7A 0.9300 .
N8 H8A 0.9300 .
N9 C23 1.444(5) 2_656
