#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/32/4303223.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_4303223
loop_
_publ_author_name
'Xiao-Ming Li'
'Cai-Feng Wang'
'Yong Ji'
'Ling-Chen Kang'
'Xin-Hui Zhou'
'Jing-Lin Zuo'
'Xiao-Zeng You'
_publ_section_title
;
Heterometallic Complexes Based on the Mixed Bridging Ligands of
Tricyanometalate and Terephthalate: Syntheses, Structures, and Magnetic
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9166
_journal_page_last               9173
_journal_paper_doi               10.1021/ic900757s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C70 H78 B2 Cu2 Fe2 N22 O9'
_chemical_formula_weight         1631.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.490(4)
_cell_angle_beta                 92.007(4)
_cell_angle_gamma                110.561(4)
_cell_formula_units_Z            1
_cell_length_a                   9.569(2)
_cell_length_b                   12.246(3)
_cell_length_c                   16.744(4)
_cell_measurement_reflns_used    4534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.3
_cell_volume                     1809.0(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      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10495
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_correction_T_min  0.8588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0622
_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)+(0.1137P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                6164
_reflns_number_total             7590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900757s_si_002_3.cif
_cod_data_source_block           3
_cod_database_code               4303223
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.22429(4) 0.11569(4) 0.30893(2) 0.02968(16) Uani 1 1 d . . .
Fe1 Fe 0.23859(5) 0.41898(4) 0.24073(3) 0.02959(16) Uani 1 1 d . . .
B1 B 0.3084(5) 0.5703(4) 0.1019(3) 0.0325(8) Uani 1 1 d . . .
C1 C 0.0586(4) 0.2958(3) 0.2562(2) 0.0328(8) Uani 1 1 d U . .
C2 C 0.2428(5) 0.4755(4) 0.3542(3) 0.0440(9) Uani 1 1 d U . .
C3 C 0.3440(4) 0.3200(4) 0.2686(2) 0.0414(9) Uani 1 1 d U . .
C4 C 0.5541(4) 0.5989(4) 0.2805(3) 0.0437(9) Uani 1 1 d U . .
H4 H 0.5746 0.5751 0.3284 0.052 Uiso 1 1 calc R . .
C5 C 0.6489(5) 0.6927(4) 0.2498(3) 0.0459(10) Uani 1 1 d U . .
H5 H 0.7435 0.7440 0.2726 0.055 Uiso 1 1 calc R . .
C6 C 0.5761(4) 0.6956(4) 0.1788(2) 0.0407(9) Uani 1 1 d U . .
H6 H 0.6124 0.7500 0.1443 0.049 Uiso 1 1 calc R . .
C7 C 0.0342(5) 0.5602(4) 0.2471(3) 0.0443(9) Uani 1 1 d U . .
H7 H -0.0151 0.5324 0.2911 0.053 Uiso 1 1 calc R . .
C8 C 0.0126(5) 0.6458(4) 0.2086(3) 0.0545(11) Uani 1 1 d U . .
H8 H -0.0520 0.6863 0.2212 0.065 Uiso 1 1 calc R . .
C9 C 0.1055(5) 0.6584(4) 0.1486(3) 0.0457(10) Uani 1 1 d U . .
H9 H 0.1165 0.7104 0.1120 0.055 Uiso 1 1 calc R . .
C10 C 0.1895(4) 0.2503(3) 0.0837(2) 0.0389(8) Uani 1 1 d U . .
H10 H 0.1565 0.1814 0.1060 0.047 Uiso 1 1 calc R . .
C11 C 0.2068(5) 0.2543(4) 0.0030(3) 0.0425(9) Uani 1 1 d U . .
H11 H 0.1887 0.1910 -0.0391 0.051 Uiso 1 1 calc R . .
C12 C 0.2563(4) 0.3713(3) -0.0016(2) 0.0371(8) Uani 1 1 d U . .
H12 H 0.2793 0.4024 -0.0489 0.045 Uiso 1 1 calc R . .
C13 C 0.3501(4) 0.6453(4) 0.0310(2) 0.0400(9) Uani 1 1 d U . .
H13A H 0.3655 0.7265 0.0543 0.048 Uiso 1 1 calc R . .
H13B H 0.4466 0.6445 0.0156 0.048 Uiso 1 1 calc R . .
C14 C 0.2465(5) 0.6152(4) -0.0490(2) 0.0438(9) Uani 1 1 d U . .
H14 H 0.1769 0.5333 -0.0538 0.053 Uiso 1 1 calc R . .
C15 C 0.1546(6) 0.6926(5) -0.0529(3) 0.0663(14) Uani 1 1 d U . .
H15A H 0.2179 0.7742 -0.0367 0.099 Uiso 1 1 d R . .
H15B H 0.0767 0.6724 -0.0171 0.099 Uiso 1 1 d R . .
H15C H 0.1105 0.6806 -0.1074 0.099 Uiso 1 1 d R . .
C16 C 0.3395(6) 0.6220(5) -0.1200(3) 0.0666(14) Uani 1 1 d U . .
H16A H 0.4126 0.7005 -0.1153 0.100 Uiso 1 1 d R . .
H16B H 0.2757 0.6034 -0.1694 0.100 Uiso 1 1 d R . .
H16C H 0.3896 0.5663 -0.1205 0.100 Uiso 1 1 d R . .
C17 C -0.5086(5) -0.0944(4) 0.3120(3) 0.0478(10) Uani 1 1 d U . .
H17 H -0.5374 -0.0865 0.2602 0.057 Uiso 1 1 calc R . .
C18 C -0.6049(6) -0.1842(4) 0.3484(3) 0.0590(12) Uani 1 1 d U . .
H18 H -0.6964 -0.2345 0.3212 0.071 Uiso 1 1 calc R . .
C19 C -0.5652(6) -0.1969(5) 0.4217(3) 0.0609(12) Uani 1 1 d U . .
H19 H -0.6287 -0.2571 0.4458 0.073 Uiso 1 1 calc R . .
C20 C -0.4276(5) -0.1204(4) 0.4639(3) 0.0508(10) Uani 1 1 d U . .
C21 C -0.3381(4) -0.0324(3) 0.4230(2) 0.0368(8) Uani 1 1 d U . .
C22 C -0.1991(4) 0.0513(3) 0.4626(2) 0.0363(8) Uani 1 1 d U . .
C23 C -0.3713(6) -0.1241(5) 0.5429(3) 0.0621(13) Uani 1 1 d U . .
H23 H -0.4276 -0.1840 0.5696 0.075 Uiso 1 1 calc R . .
C24 C -0.2431(6) -0.0467(5) 0.5802(3) 0.0636(13) Uani 1 1 d U . .
H24 H -0.2124 -0.0525 0.6322 0.076 Uiso 1 1 calc R . .
C25 C -0.1514(5) 0.0458(4) 0.5412(3) 0.0500(10) Uani 1 1 d U . .
C26 C -0.0159(6) 0.1329(5) 0.5763(3) 0.0613(12) Uani 1 1 d U . .
H26 H 0.0202 0.1338 0.6288 0.074 Uiso 1 1 calc R . .
C27 C 0.0622(6) 0.2159(5) 0.5333(3) 0.0610(13) Uani 1 1 d U . .
H27 H 0.1522 0.2744 0.5563 0.073 Uiso 1 1 calc R . .
C28 C 0.0083(5) 0.2139(4) 0.4557(3) 0.0496(10) Uani 1 1 d U . .
H28 H 0.0637 0.2717 0.4272 0.060 Uiso 1 1 calc R . .
C29 C -0.3151(4) 0.0203(3) 0.1445(2) 0.0371(8) Uani 1 1 d U . .
C30 C -0.4127(4) 0.0087(3) 0.0699(2) 0.0336(8) Uani 1 1 d U . .
C31 C -0.5394(4) 0.0376(3) 0.0742(2) 0.0388(8) Uani 1 1 d U . .
H31 H -0.5665 0.0627 0.1244 0.047 Uiso 1 1 calc R . .
C32 C -0.3747(5) -0.0298(4) -0.0052(2) 0.0425(9) Uani 1 1 d U . .
H32 H -0.2902 -0.0505 -0.0087 0.051 Uiso 1 1 calc R . .
C33 C -0.2427(9) 0.3704(8) 0.3852(6) 0.142(3) Uani 1 1 d DU . .
H33A H -0.3181 0.3873 0.4168 0.170 Uiso 1 1 calc R . .
H33B H -0.2503 0.4020 0.3361 0.170 Uiso 1 1 calc R . .
C34 C -0.1084(9) 0.4699(6) 0.4277(5) 0.141(3) Uani 1 1 d DU . .
H34A H -0.0386 0.4388 0.4490 0.212 Uiso 1 1 calc RD . .
H34B H -0.1386 0.5144 0.4714 0.212 Uiso 1 1 calc R . .
H34C H -0.0618 0.5207 0.3902 0.212 Uiso 1 1 calc R . .
C35 C 0.1051(7) 0.9628(6) 0.1971(4) 0.0783(16) Uani 1 1 d U . .
H35A H 0.1419 1.0475 0.2027 0.117 Uiso 1 1 d R . .
H35B H 0.0835 0.9285 0.1406 0.117 Uiso 1 1 d R . .
H35C H 0.1796 0.9385 0.2210 0.117 Uiso 1 1 d R . .
N1 N -0.0466(3) 0.2236(3) 0.27118(18) 0.0352(7) Uani 1 1 d . . .
N2 N 0.2366(6) 0.5059(4) 0.4202(3) 0.0752(14) Uani 1 1 d . . .
N3 N 0.4090(5) 0.2628(4) 0.2838(3) 0.0619(11) Uani 1 1 d . . .
N4 N 0.4277(3) 0.5468(3) 0.23086(19) 0.0348(7) Uani 1 1 d . . .
N5 N 0.4431(3) 0.6058(3) 0.16779(19) 0.0333(7) Uani 1 1 d . . .
N6 N 0.1359(3) 0.5234(3) 0.21208(19) 0.0345(7) Uani 1 1 d . . .
N7 N 0.1788(3) 0.5837(3) 0.15049(19) 0.0329(7) Uani 1 1 d . . .
N8 N 0.2267(3) 0.3591(2) 0.12511(17) 0.0289(6) Uani 1 1 d . . .
N9 N 0.2671(3) 0.4352(3) 0.07197(17) 0.0301(6) Uani 1 1 d . . .
N10 N -0.1198(3) 0.1325(3) 0.41954(18) 0.0355(7) Uani 1 1 d . . .
N11 N -0.3766(3) -0.0196(3) 0.3491(2) 0.0358(7) Uani 1 1 d . . .
O1 O -0.2210(4) -0.0257(3) 0.1422(2) 0.0629(10) Uani 1 1 d . . .
O2 O -0.3417(3) 0.0781(3) 0.20782(16) 0.0457(7) Uani 1 1 d . . .
O3 O -0.3270(3) 0.2471(3) 0.35364(19) 0.0502(7) Uani 1 1 d D . .
H3A H -0.3895 0.2435 0.3151 0.060 Uiso 1 1 d R . .
O4 O -0.0251(4) 0.9251(3) 0.2364(2) 0.0717(11) Uani 1 1 d . . .
H4A H -0.0859 0.9511 0.2189 0.108 Uiso 1 1 d R . .
O5 O 0.413(2) 0.4213(16) 0.5187(10) 0.216(8) Uani 0.50 1 d P . .
H5C H 0.4717 0.3859 0.5295 0.259 Uiso 0.50 1 d PR . .
H5A H 0.3948 0.4630 0.5593 0.259 Uiso 0.50 1 d PR . .
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'
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
_geom_angle_publ_flag
O2 Cu1 N1 94.48(13) . . ?
O2 Cu1 N11 90.83(13) . . ?
N1 Cu1 N11 166.05(13) . . ?
O2 Cu1 N10 171.61(13) . . ?
N1 Cu1 N10 93.16(13) . . ?
N11 Cu1 N10 80.95(13) . . ?
O2 Cu1 O3 90.04(12) . . ?
N1 Cu1 O3 97.79(13) . . ?
N11 Cu1 O3 95.09(12) . . ?
N10 Cu1 O3 92.36(12) . . ?
C1 Fe1 C2 84.81(17) . . ?
C1 Fe1 C3 87.14(17) . . ?
C2 Fe1 C3 88.67(18) . . ?
C1 Fe1 N8 93.44(14) . . ?
C2 Fe1 N8 178.02(16) . . ?
C3 Fe1 N8 92.18(15) . . ?
C1 Fe1 N4 176.96(14) . . ?
C2 Fe1 N4 92.46(16) . . ?
C3 Fe1 N4 91.45(15) . . ?
N8 Fe1 N4 89.31(13) . . ?
C1 Fe1 N6 94.32(14) . . ?
C2 Fe1 N6 91.37(16) . . ?
C3 Fe1 N6 178.53(15) . . ?
N8 Fe1 N6 87.83(12) . . ?
N4 Fe1 N6 87.08(13) . . ?
N7 B1 N9 106.5(3) . . ?
N7 B1 N5 103.9(3) . . ?
N9 B1 N5 105.1(3) . . ?
N7 B1 C13 116.0(3) . . ?
N9 B1 C13 112.8(3) . . ?
N5 B1 C13 111.6(3) . . ?
N1 C1 Fe1 175.3(3) . . ?
N2 C2 Fe1 176.0(4) . . ?
N3 C3 Fe1 178.2(4) . . ?
N4 C4 C5 109.6(4) . . ?
N4 C4 H4 125.2 . . ?
C5 C4 H4 125.2 . . ?
C6 C5 C4 106.0(4) . . ?
C6 C5 H5 127.0 . . ?
C4 C5 H5 127.0 . . ?
N5 C6 C5 107.9(4) . . ?
N5 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
N6 C7 C8 109.8(4) . . ?
N6 C7 H7 125.1 . . ?
C8 C7 H7 125.1 . . ?
C9 C8 C7 105.3(4) . . ?
C9 C8 H8 127.3 . . ?
C7 C8 H8 127.3 . . ?
N7 C9 C8 108.9(4) . . ?
N7 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
N8 C10 C11 110.0(3) . . ?
N8 C10 H10 125.0 . . ?
C11 C10 H10 125.0 . . ?
C12 C11 C10 104.6(4) . . ?
C12 C11 H11 127.7 . . ?
C10 C11 H11 127.7 . . ?
N9 C12 C11 110.0(3) . . ?
N9 C12 H12 125.0 . . ?
C11 C12 H12 125.0 . . ?
C14 C13 B1 122.5(3) . . ?
C14 C13 H13A 106.7 . . ?
B1 C13 H13A 106.7 . . ?
C14 C13 H13B 106.7 . . ?
B1 C13 H13B 106.7 . . ?
H13A C13 H13B 106.6 . . ?
C16 C14 C15 109.7(4) . . ?
C16 C14 C13 109.3(4) . . ?
C15 C14 C13 114.3(4) . . ?
C16 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C13 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N11 C17 C18 122.3(4) . . ?
N11 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 116.0(4) . . ?
C21 C20 C23 117.5(4) . . ?
C19 C20 C23 126.5(5) . . ?
N11 C21 C20 123.7(4) . . ?
N11 C21 C22 116.8(3) . . ?
C20 C21 C22 119.6(4) . . ?
N10 C22 C25 123.5(4) . . ?
N10 C22 C21 116.0(3) . . ?
C25 C22 C21 120.5(4) . . ?
C24 C23 C20 123.3(5) . . ?
C24 C23 H23 118.3 . . ?
C20 C23 H23 118.3 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C22 C25 C26 116.9(4) . . ?
C22 C25 C24 118.6(5) . . ?
C26 C25 C24 124.5(5) . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N10 C28 C27 122.8(4) . . ?
N10 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
O1 C29 O2 124.9(4) . . ?
O1 C29 C30 120.4(4) . . ?
O2 C29 C30 114.6(3) . . ?
C31 C30 C32 119.1(3) . . ?
C31 C30 C29 121.2(3) . . ?
C32 C30 C29 119.7(3) . . ?
C32 C31 C30 120.5(4) 2_455 . ?
C32 C31 H31 119.7 2_455 . ?
C30 C31 H31 119.7 . . ?
C31 C32 C30 120.4(4) 2_455 . ?
C31 C32 H32 119.8 2_455 . ?
C30 C32 H32 119.8 . . ?
O3 C33 C34 153.5(9) . . ?
O3 C33 H33A 98.1 . . ?
C34 C33 H33A 98.1 . . ?
O3 C33 H33B 98.1 . . ?
C34 C33 H33B 98.1 . . ?
H33A C33 H33B 103.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C35 H35A 109.4 . . ?
O4 C35 H35B 109.6 . . ?
H35A C35 H35B 109.5 . . ?
O4 C35 H35C 109.4 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 N1 Cu1 172.6(3) . . ?
C4 N4 N5 106.9(3) . . ?
C4 N4 Fe1 131.9(3) . . ?
N5 N4 Fe1 120.9(2) . . ?
C6 N5 N4 109.5(3) . . ?
C6 N5 B1 131.3(3) . . ?
N4 N5 B1 118.9(3) . . ?
C7 N6 N7 107.0(3) . . ?
C7 N6 Fe1 132.7(3) . . ?
N7 N6 Fe1 120.0(2) . . ?
C9 N7 N6 109.1(3) . . ?
C9 N7 B1 130.4(3) . . ?
N6 N7 B1 120.1(3) . . ?
C10 N8 N9 107.7(3) . . ?
C10 N8 Fe1 132.1(2) . . ?
N9 N8 Fe1 120.1(2) . . ?
C12 N9 N8 107.6(3) . . ?
C12 N9 B1 132.5(3) . . ?
N8 N9 B1 119.9(3) . . ?
C28 N10 C22 117.4(3) . . ?
C28 N10 Cu1 129.7(3) . . ?
C22 N10 Cu1 112.8(3) . . ?
C21 N11 C17 117.8(4) . . ?
C21 N11 Cu1 113.5(3) . . ?
C17 N11 Cu1 128.7(3) . . ?
C29 O2 Cu1 123.1(3) . . ?
C33 O3 Cu1 124.2(4) . . ?
C33 O3 H3A 108.1 . . ?
Cu1 O3 H3A 105.7 . . ?
C35 O4 H4A 109.4 . . ?
H5C O5 H5A 115.0 . . ?
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
Cu1 O2 1.901(3) . ?
Cu1 N1 1.944(3) . ?
Cu1 N11 2.006(3) . ?
Cu1 N10 2.021(3) . ?
Cu1 O3 2.218(3) . ?
Fe1 C1 1.906(4) . ?
Fe1 C2 1.917(4) . ?
Fe1 C3 1.923(4) . ?
Fe1 N8 1.951(3) . ?
Fe1 N4 1.964(3) . ?
Fe1 N6 1.965(3) . ?
B1 N7 1.550(5) . ?
B1 N9 1.557(5) . ?
B1 N5 1.560(5) . ?
B1 C13 1.585(6) . ?
C1 N1 1.147(5) . ?
C2 N2 1.125(6) . ?
C3 N3 1.135(5) . ?
C4 N4 1.339(5) . ?
C4 C5 1.372(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(6) . ?
C5 H5 0.9300 . ?
C6 N5 1.343(5) . ?
C6 H6 0.9300 . ?
C7 N6 1.329(5) . ?
C7 C8 1.378(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.356(6) . ?
C8 H8 0.9300 . ?
C9 N7 1.337(5) . ?
C9 H9 0.9300 . ?
C10 N8 1.326(5) . ?
C10 C11 1.372(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.357(6) . ?
C11 H11 0.9300 . ?
C12 N9 1.338(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.555(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.504(6) . ?
C14 C15 1.509(6) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N11 1.336(5) . ?
C17 C18 1.398(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.319(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.404(6) . ?
C20 C23 1.424(7) . ?
C21 N11 1.327(5) . ?
C21 C22 1.428(5) . ?
C22 N10 1.343(5) . ?
C22 C25 1.396(6) . ?
C23 C24 1.322(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.428(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(7) . ?
C26 C27 1.353(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(6) . ?
C27 H27 0.9300 . ?
C28 N10 1.332(5) . ?
C28 H28 0.9300 . ?
C29 O1 1.217(5) . ?
C29 O2 1.271(5) . ?
C29 C30 1.492(5) . ?
C30 C31 1.378(5) . ?
C30 C32 1.383(5) . ?
C31 C32 1.366(5) 2_455 ?
C31 H31 0.9300 . ?
C32 C31 1.366(5) 2_455 ?
C32 H32 0.9300 . ?
C33 O3 1.446(7) . ?
C33 C34 1.491(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O4 1.393(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
N4 N5 1.349(4) . ?
N6 N7 1.349(4) . ?
N8 N9 1.352(4) . ?
O3 H3A 0.8500 . ?
O4 H4A 0.8200 . ?
O5 H5C 0.8500 . ?
O5 H5A 0.8499 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127096
