#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:26:54 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244668 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/93/7239359.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_7239359
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_moiety         'C60 H63.22 Cu Fe2 N18 O2, 0.61(O)'
_chemical_formula_sum            'C60 H63.22 Cu Fe2 N18 O2.61'
_chemical_formula_weight         1253.50
_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                107.05(3)
_cell_angle_beta                 94.67(3)
_cell_angle_gamma                94.81(3)
_cell_formula_units_Z            1
_cell_length_a                   10.283(2)
_cell_length_b                   12.391(3)
_cell_length_c                   13.032(3)
_cell_measurement_reflns_used    5025
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.2
_cell_volume                     1572.1(7)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             649.8
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5466
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0750
_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)+(0.0100P)²+9.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                4611
_reflns_number_total             5466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45218b.txt
_cod_data_source_block           3
_cod_original_cell_volume        1572.2(5)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239359
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 0.8129(5) 0.9542(4) 0.6049(4) 0.0303(11) Uani 1 1 d . . .
C2 C 0.7514(5) 0.7575(5) 0.6232(5) 0.0398(13) Uani 1 1 d . . .
C3 C 1.0720(5) 0.9687(5) 0.6918(4) 0.0322(12) Uani 1 1 d . . .
C4 C 0.8442(6) 0.9962(7) 0.8805(5) 0.0545(18) Uani 1 1 d . . .
C5 C 0.8409(6) 1.0935(6) 0.8477(5) 0.0524(17) Uani 1 1 d . . .
H5 H 0.8675 1.0926 0.7794 0.063 Uiso 1 1 calc R . .
C6 C 0.8000(6) 1.1905(7) 0.9123(6) 0.073(2) Uani 1 1 d . . .
H6 H 0.7986 1.2567 0.8897 0.087 Uiso 1 1 calc R . .
C7 C 0.7594(8) 1.1896(10) 1.0148(7) 0.093(3) Uani 1 1 d . . .
H7 H 0.7287 1.2554 1.0598 0.112 Uiso 1 1 calc R . .
C8 C 0.7640(9) 1.0973(11) 1.0479(7) 0.100(4) Uani 1 1 d . . .
H8 H 0.7374 1.0988 1.1163 0.120 Uiso 1 1 calc R . .
C9 C 0.8071(7) 0.9996(8) 0.9835(5) 0.071(2) Uani 1 1 d . . .
C10 C 0.8187(9) 0.9062(11) 1.0206(6) 0.096(4) Uani 1 1 d . . .
H10 H 0.7902 0.9062 1.0882 0.115 Uiso 1 1 calc R . .
C11 C 0.8707(8) 0.8157(9) 0.9603(7) 0.087(3) Uani 1 1 d . . .
H11 H 0.8827 0.7529 0.9866 0.105 Uiso 1 1 calc R . .
C12 C 0.9074(7) 0.8143(7) 0.8573(5) 0.060(2) Uani 1 1 d . . .
C13 C 0.9747(7) 0.7203(6) 0.7907(6) 0.062(2) Uani 1 1 d . . .
C14 C 1.0689(6) 0.6715(5) 0.6194(6) 0.0504(17) Uani 1 1 d . . .
C15 C 1.1462(6) 0.5879(6) 0.6293(7) 0.065(2) Uani 1 1 d . . .
H15 H 1.1622 0.5737 0.6968 0.078 Uiso 1 1 calc R . .
C16 C 1.2000(7) 0.5252(6) 0.5392(9) 0.079(3) Uani 1 1 d . . .
H16 H 1.2540 0.4686 0.5464 0.095 Uiso 1 1 calc R . .
C17 C 1.1778(6) 0.5422(5) 0.4414(8) 0.070(2) Uani 1 1 d . . .
H17 H 1.2143 0.4962 0.3812 0.084 Uiso 1 1 calc R . .
C18 C 1.0999(6) 0.6287(5) 0.4277(6) 0.0515(17) Uani 1 1 d . . .
C19 C 1.0698(6) 0.6523(5) 0.3317(6) 0.0567(18) Uani 1 1 d . . .
H19 H 1.1004 0.6086 0.2673 0.068 Uiso 1 1 calc R . .
C20 C 0.9960(6) 0.7384(5) 0.3293(5) 0.0473(15) Uani 1 1 d . . .
H20 H 0.9751 0.7548 0.2635 0.057 Uiso 1 1 calc R . .
C21 C 0.9515(5) 0.8026(5) 0.4253(5) 0.0386(13) Uani 1 1 d . . .
H21 H 0.9029 0.8640 0.4235 0.046 Uiso 1 1 calc R . .
C22 C 1.0492(5) 0.6935(5) 0.5198(5) 0.0440(15) Uani 1 1 d . . .
C23 C 0.4426(6) 0.9215(5) 0.6751(5) 0.0439(15) Uani 1 1 d . . .
H23A H 0.3884 0.9224 0.7346 0.053 Uiso 1 1 calc R . .
H23B H 0.5337 0.9118 0.6986 0.053 Uiso 1 1 calc R . .
C24 C 0.3887(6) 0.8261(5) 0.5758(5) 0.0460(15) Uani 1 1 d . . .
H24A H 0.3944 0.7520 0.5893 0.055 Uiso 1 1 calc R . .
H24B H 0.2955 0.8325 0.5552 0.055 Uiso 1 1 calc R . .
C25 C 0.4081(6) 0.7612(5) 0.3795(5) 0.0464(15) Uani 1 1 d . . .
H25A H 0.3969 0.6814 0.3805 0.056 Uiso 1 1 calc R . .
H25B H 0.3197 0.7833 0.3652 0.056 Uiso 1 1 calc R . .
C26 C 0.4876(6) 0.8723(5) 0.2672(5) 0.0455(15) Uani 1 1 d . . .
H26A H 0.3965 0.8889 0.2531 0.055 Uiso 1 1 calc R . .
H26B H 0.5293 0.8629 0.1997 0.055 Uiso 1 1 calc R . .
C27 C 0.6084(6) 0.7161(6) 0.2880(6) 0.0593(18) Uani 1 1 d D . .
H27A H 0.6510 0.7268 0.2257 0.071 Uiso 0.664(8) 1 calc PR A 1
H27B H 0.6678 0.7565 0.3543 0.071 Uiso 0.664(8) 1 calc PR A 1
H27C H 0.5894 0.6825 0.3234 0.071 Uiso 0.336(8) 1 d PR A 2
H27D H 0.6609 0.7933 0.3091 0.071 Uiso 0.336(8) 1 d PR A 2
C28 C 0.5920(11) 0.5960(10) 0.2779(12) 0.081(4) Uani 0.664(8) 1 d P A 1
H28A H 0.5581 0.5861 0.3440 0.097 Uiso 0.664(8) 1 calc PR A 1
H28B H 0.6790 0.5673 0.2734 0.097 Uiso 0.664(8) 1 calc PR A 1
C28' C 0.642(2) 0.661(2) 0.1749(10) 0.112(12) Uani 0.336(8) 1 d PD A 2
H28C H 0.5581 0.6287 0.1284 0.135 Uiso 0.336(8) 1 calc PR A 2
H28D H 0.6816 0.7218 0.1483 0.135 Uiso 0.336(8) 1 calc PR A 2
C29 C 0.4999(17) 0.5252(11) 0.1808(14) 0.123(7) Uani 0.664(8) 1 d P A 1
H29A H 0.5340 0.5330 0.1142 0.147 Uiso 0.664(8) 1 calc PR A 1
H29B H 0.4126 0.5533 0.1845 0.147 Uiso 0.664(8) 1 calc PR A 1
C29' C 0.731(2) 0.5695(19) 0.1580(12) 0.101(9) Uani 0.336(8) 1 d PDU A 2
H29C H 0.8012 0.5903 0.2195 0.121 Uiso 0.336(8) 1 calc PR A 2
H29D H 0.6805 0.4979 0.1580 0.121 Uiso 0.336(8) 1 calc PR A 2
C30 C 0.4857(3) 0.39493(8) 0.17615(17) 0.140(7) Uani 0.664(8) 1 d P A 1
H30A H 0.5688 0.3764 0.2053 0.210 Uiso 0.664(8) 1 calc PR A 1
H30B H 0.4633 0.3474 0.1010 0.210 Uiso 0.664(8) 1 calc PR A 1
H30C H 0.4160 0.3808 0.2192 0.210 Uiso 0.664(8) 1 calc PR A 1
C30' C 0.7937(6) 0.54898(7) 0.05525(15) 0.120(11) Uani 0.336(8) 1 d PRDU A 2
H30G H 0.7362 0.5096 -0.0055 0.180 Uiso 0.336(8) 1 d PR A 2
H30D H 0.8727 0.5052 0.0605 0.180 Uiso 0.336(8) 1 d PR A 2
H30F H 0.8316 0.6242 0.0518 0.180 Uiso 0.336(8) 1 d PR A 2
Cu1 Cu 0.50000(10) 1.00000(9) 0.5000(2) 0.0353(3) Uani 1 2 d SR . .
Fe1 Fe 0.91909(6) 0.85501(6) 0.66008(6) 0.0353(2) Uani 1 1 d R . .
N1 N 0.74226(8) 1.00372(6) 0.56811(8) 0.0378(11) Uani 1 1 d R . .
N2 N 0.65248(9) 0.70084(7) 0.59840(12) 0.0533(14) Uani 1 1 d R . .
N3 N 1.16473(9) 1.03377(7) 0.70995(9) 0.0373(11) Uani 1 1 d R . .
N4 N 0.88772(8) 0.89940(6) 0.81645(7) 0.0466(13) Uani 1 1 d R . .
N5 N 1.00527(7) 0.74192(6) 0.69933(7) 0.0440(12) Uani 1 1 d R . .
N6 N 0.97471(10) 0.78059(7) 0.51699(10) 0.0343(10) Uani 1 1 d R . .
N7 N 0.44000(10) 1.02864(10) 0.6473(3) 0.0366(11) Uani 1 1 d R . .
H7A H 0.3527 1.0424 0.6412 0.044 Uiso 1 1 d R . .
N8 N 0.4690(4) 0.8350(4) 0.4882(4) 0.0370(11) Uani 1 1 d . . .
H8A H 0.5500 0.8107 0.5018 0.044 Uiso 1 1 d R . .
N9 N 0.4832(4) 0.7677(4) 0.2927(4) 0.0450(12) Uani 1 1 d . A .
O1 O 0.9990(6) 0.6376(4) 0.8201(4) 0.0888(19) Uani 1 1 d . . .
O1W O 0.4971(16) 0.5056(17) 0.4077(19) 0.099(10) Uani 0.303(17) 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 Fe1 173.6(4) . .
N2 C2 Fe1 177.9(4) . .
N3 C3 Fe1 178.1(4) . .
N4 C4 C5 121.2(5) . .
N4 C4 C9 120.0(7) . .
C5 C4 C9 118.8(7) . .
C6 C5 C4 121.2(7) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 118.4(9) . .
C5 C6 H6 120.8 . .
C7 C6 H6 120.8 . .
C8 C7 C6 121.0(9) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C9 120.9(9) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C8 C9 C10 120.7(8) . .
C8 C9 C4 119.8(9) . .
C10 C9 C4 119.5(8) . .
C11 C10 C9 119.6(8) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C12 119.8(9) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
N4 C12 C11 121.6(8) . .
N4 C12 C13 116.4(5) . .
C11 C12 C13 122.0(7) . .
O1 C13 N5 127.2(8) . .
O1 C13 C12 122.4(7) . .
N5 C13 C12 110.4(5) . .
C15 C14 N5 127.6(6) . .
C15 C14 C22 119.7(7) . .
N5 C14 C22 112.7(5) . .
C14 C15 C16 119.1(8) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C17 C16 C15 122.0(7) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C16 C17 C18 120.8(8) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C22 117.7(6) . .
C19 C18 C17 125.6(7) . .
C22 C18 C17 116.6(7) . .
C20 C19 C18 120.1(6) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C21 119.3(6) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
N6 C21 C20 122.3(5) . .
N6 C21 H21 118.9 . .
C20 C21 H21 118.9 . .
N6 C22 C18 121.9(6) . .
N6 C22 C14 116.4(5) . .
C18 C22 C14 121.7(6) . .
N7 C23 C24 107.6(4) . .
N7 C23 H23A 110.2 . .
C24 C23 H23A 110.2 . .
N7 C23 H23B 110.2 . .
C24 C23 H23B 110.2 . .
H23A C23 H23B 108.5 . .
N8 C24 C23 107.1(4) . .
N8 C24 H24A 110.3 . .
C23 C24 H24A 110.3 . .
N8 C24 H24B 110.3 . .
C23 C24 H24B 110.3 . .
H24A C24 H24B 108.5 . .
N9 C25 N8 113.8(4) . .
N9 C25 H25A 108.8 . .
N8 C25 H25A 108.8 . .
N9 C25 H25B 108.8 . .
N8 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
N9 C26 N7 114.5(4) . 2_676
N9 C26 H26A 108.6 . .
N7 C26 H26A 108.6 2_676 .
N9 C26 H26B 108.6 . .
N7 C26 H26B 108.6 2_676 .
H26A C26 H26B 107.6 . .
C28 C27 N9 113.4(7) . .
C28 C27 C28' 76.9(12) . .
N9 C27 C28' 114.4(6) . .
C28 C27 H27A 108.9 . .
N9 C27 H27A 108.9 . .
C28 C27 H27B 108.9 . .
N9 C27 H27B 108.9 . .
C28' C27 H27B 129.3 . .
H27A C27 H27B 107.7 . .
C28 C27 H27C 45.1 . .
N9 C27 H27C 92.6 . .
C28' C27 H27C 122.0 . .
H27A C27 H27C 152.6 . .
H27B C27 H27C 79.7 . .
C28 C27 H27D 153.2 . .
N9 C27 H27D 91.3 . .
C28' C27 H27D 103.1 . .
H27A C27 H27D 70.0 . .
H27B C27 H27D 50.1 . .
H27C C27 H27D 127.8 . .
C27 C28 C29 113.9(11) . .
C29 C28 H27C 127.9 . .
C27 C28 H28A 108.8 . .
C29 C28 H28A 108.8 . .
H27C C28 H28A 79.7 . .
C27 C28 H28B 108.8 . .
C29 C28 H28B 108.8 . .
H27C C28 H28B 117.3 . .
H28A C28 H28B 107.7 . .
C29' C28' C27 118.5(10) . .
C29' C28' H28C 107.7 . .
C27 C28' H28C 107.7 . .
C29' C28' H28D 107.7 . .
C27 C28' H28D 107.7 . .
H28C C28' H28D 107.1 . .
C28 C29 C30 110.9(12) . .
C28 C29 H29A 109.5 . .
C30 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 108.0 . .
C30' C29' C28' 113.8(5) . .
C30' C29' H29C 108.8 . .
C28' C29' H29C 108.8 . .
C30' C29' H29D 108.8 . .
C28' C29' H29D 108.8 . .
H29C C29' H29D 107.7 . .
C29' C30' H30G 113.0 . .
C29' C30' H30D 108.7 . .
H30G C30' H30D 110.0 . .
C29' C30' H30F 107.2 . .
H30G C30' H30F 112.6 . .
H30D C30' H30F 105.0 . .
N8 Cu1 N8 180.0 2_676 .
N8 Cu1 N7 94.12(15) 2_676 .
N8 Cu1 N7 85.88(15) . .
N8 Cu1 N7 85.88(15) 2_676 2_676
N8 Cu1 N7 94.12(16) . 2_676
N7 Cu1 N7 180.0 . 2_676
N5 Fe1 C3 96.66(15) . .
N5 Fe1 C1 171.78(15) . .
C3 Fe1 C1 90.5(2) . .
N5 Fe1 C2 91.60(16) . .
C3 Fe1 C2 171.7(2) . .
C1 Fe1 C2 81.2(2) . .
N5 Fe1 N6 82.9 . .
C3 Fe1 N6 90.22(15) . .
C1 Fe1 N6 93.18(15) . .
C2 Fe1 N6 91.19(17) . .
N5 Fe1 N4 82.0 . .
C3 Fe1 N4 91.22(15) . .
C1 Fe1 N4 101.87(15) . .
C2 Fe1 N4 89.55(17) . .
N6 Fe1 N4 164.9 . .
C12 N4 C4 119.0(4) . .
C12 N4 Fe1 110.2(3) . .
C4 N4 Fe1 130.6(3) . .
C13 N5 C14 125.3(4) . .
C13 N5 Fe1 116.7(4) . .
C14 N5 Fe1 116.2(3) . .
C21 N6 C22 118.5(4) . .
C21 N6 Fe1 129.7(3) . .
C22 N6 Fe1 111.7(3) . .
C23 N7 C26 112.7(4) . 2_676
C23 N7 Cu1 106.9(3) . .
C26 N7 Cu1 115.6(2) 2_676 .
C23 N7 H7A 107.0 . .
C26 N7 H7A 107.1 2_676 .
Cu1 N7 H7A 107.1 . .
C24 N8 C25 112.3(4) . .
C24 N8 Cu1 106.9(3) . .
C25 N8 Cu1 114.1(4) . .
C24 N8 H8A 107.9 . .
C25 N8 H8A 107.6 . .
Cu1 N8 H8A 107.7 . .
C26 N9 C25 115.8(5) . .
C26 N9 C27 114.9(5) . .
C25 N9 C27 116.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.151(5) .
C1 Fe1 1.959(5) .
C2 N2 1.152(6) .
C2 Fe1 1.959(6) .
C3 N3 1.156(6) .
C3 Fe1 1.952(6) .
C4 N4 1.378(8) .
C4 C5 1.395(10) .
C4 C9 1.415(9) .
C5 C6 1.371(9) .
C5 H5 0.9500 .
C6 C7 1.434(11) .
C6 H6 0.9500 .
C7 C8 1.338(14) .
C7 H7 0.9500 .
C8 C9 1.386(13) .
C8 H8 0.9500 .
C9 C10 1.388(13) .
C10 C11 1.347(13) .
C10 H10 0.9500 .
C11 C12 1.419(10) .
C11 H11 0.9500 .
C12 N4 1.336(7) .
C12 C13 1.493(11) .
C13 O1 1.231(8) .
C13 N5 1.351(7) .
C14 C15 1.387(8) .
C14 N5 1.396(7) .
C14 C22 1.405(9) .
C15 C16 1.390(11) .
C15 H15 0.9500 .
C16 C17 1.357(11) .
C16 H16 0.9500 .
C17 C18 1.433(9) .
C17 H17 0.9500 .
C18 C19 1.383(10) .
C18 C22 1.401(9) .
C19 C20 1.366(9) .
C19 H19 0.9500 .
C20 C21 1.406(8) .
C20 H20 0.9500 .
C21 N6 1.309(6) .
C21 H21 0.9500 .
C22 N6 1.382(6) .
C23 N7 1.476(6) .
C23 C24 1.502(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N8 1.486(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 N9 1.438(7) .
C25 N8 1.496(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 N9 1.428(7) .
C26 N7 1.487(6) 2_676
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.449(13) .
C27 N9 1.482(7) .
C27 C28' 1.511(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 H27C 0.7329 .
C27 H27D 1.0086 .
C28 C29 1.510(18) .
C28 H27C 1.0660 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28' C29' 1.499(5) .
C28' H28C 0.9900 .
C28' H28D 0.9900 .
C29 C30 1.591(15) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29' C30' 1.497(5) .
C29' H29C 0.9900 .
C29' H29D 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30' H30G 0.9288 .
C30' H30D 1.0230 .
C30' H30F 0.9944 .
Cu1 N8 2.001(4) 2_676
Cu1 N8 2.001(4) .
Cu1 N7 2.0056 .
Cu1 N7 2.006(4) 2_676
Fe1 N5 1.8883 .
Fe1 N6 1.9770 .
Fe1 N4 2.0096 .
N7 C26 1.487(6) 2_676
N7 H7A 0.9294 .
N8 H8A 0.9300 .
