#------------------------------------------------------------------------------
#$Date: 2023-04-27 02:01:34 +0300 (Thu, 27 Apr 2023) $
#$Revision: 282866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712881.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_7712881
loop_
_publ_author_name
'Kumar, Akhilesh NIDHI'
'Rajput, Amit'
'Kaur, Pawanjeet'
'Verma, Indresh'
'Erande, Rohan'
'Javed, Saleem'
'Kłak, Julia'
'Alrebei, Shefa F.'
'Colacio, Enrique'
'Mota, Antonio J.'
'Arora, Himanshu'
_publ_section_title
;
 Experimental and theoretical magnetostructural study on discrete
 heterometallic cyanide-bridged dinuclear FeIIIMnII and tetranuclear
 FeIII2CuII2 complexes bearing a tripodal pyrazolyl borate and
 tetradentate phenolate-based ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00604B
_journal_year                    2023
_chemical_formula_moiety
'2(C35 H31 B Cu Fe N12 O), 2(Cl O4), 2(C3 H7 N O), 4[C3H7NO]'
_chemical_formula_sum            'C88 H104 B2 Cl2 Cu2 Fe2 N30 O16'
_chemical_formula_weight         2169.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-25 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                95.765(4)
_cell_angle_beta                 105.730(4)
_cell_angle_gamma                108.664(3)
_cell_formula_units_Z            1
_cell_length_a                   12.1562(14)
_cell_length_b                   14.2336(16)
_cell_length_c                   15.5600(18)
_cell_measurement_reflns_used    9386
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.417
_cell_measurement_theta_min      2.710
_cell_volume                     2402.9(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SADABS-20/2 (Bruker,2016/2)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52360
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_min         2.710
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         12004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0113P)²+10.3030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9386
_reflns_number_total             12004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00604b2.cif
_cod_data_source_block           9febf_0m
_cod_database_code               7712881
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.845
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C26(H26A,H26B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C4(H4), C9(H9), C11(H11), C16(H16), C13(H13), C15(H15),
 C7(H7), C24(H24), C28(H28), C8(H8), C34(H34), C36(H36), C5(H5), C21(H21),
 C29(H29), C6(H6), C14(H14), C23(H23), C22(H22), C31(H31), C33(H33), C32(H32)
2.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C37(H37A,H37B,H37C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 154 electrons were 
found in a volume of 515Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C3H7NO] per Unit Cell 
which account for 160 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.69146(4) 0.82034(3) 0.34519(3) 0.01471(11) Uani 1 1 d . . . . .
Fe1 Fe 1.07162(4) 0.78882(4) 0.52574(3) 0.01368(12) Uani 1 1 d . . . . .
Cl1 Cl 0.16798(12) 0.75860(9) 0.01226(8) 0.0383(3) Uani 1 1 d . . . . .
O1 O 0.6138(2) 0.6584(2) 0.24206(18) 0.0208(5) Uani 1 1 d . . . . .
N4 N 0.9648(3) 0.6469(2) 0.51218(19) 0.0146(6) Uani 1 1 d . . . . .
N10 N 0.6304(3) 0.7460(2) 0.4370(2) 0.0159(6) Uani 1 1 d . . . . .
O6 O 0.7677(3) 0.5773(2) 0.21922(19) 0.0298(6) Uani 1 1 d . . . . .
N1 N 0.8576(3) 0.8199(2) 0.3912(2) 0.0177(6) Uani 1 1 d . . . . .
N6 N 1.0082(3) 0.8275(2) 0.6217(2) 0.0195(6) Uani 1 1 d . . . . .
N5 N 0.9573(3) 0.6085(2) 0.5876(2) 0.0177(6) Uani 1 1 d . . . . .
N9 N 1.2012(3) 0.7650(2) 0.6208(2) 0.0172(6) Uani 1 1 d . . . . .
N11 N 0.5212(3) 0.8250(2) 0.3062(2) 0.0176(6) Uani 1 1 d . . . . .
N7 N 0.9986(3) 0.7705(2) 0.6872(2) 0.0215(7) Uani 1 1 d . . . . .
N8 N 1.1696(3) 0.7137(2) 0.6845(2) 0.0195(6) Uani 1 1 d . . . . .
N12 N 0.7031(3) 0.8946(2) 0.2411(2) 0.0190(6) Uani 1 1 d . . . . .
N3 N 1.2354(3) 1.0107(2) 0.5466(2) 0.0229(7) Uani 1 1 d . . . . .
N2 N 1.1697(3) 0.7198(3) 0.3775(2) 0.0253(7) Uani 1 1 d . . . . .
N13 N 0.8426(3) 0.5531(3) 0.1031(2) 0.0273(7) Uani 1 1 d . . . . .
C1 C 0.9431(3) 0.8110(2) 0.4370(2) 0.0151(7) Uani 1 1 d . . . . .
C3 C 1.1323(3) 0.7479(3) 0.4312(2) 0.0170(7) Uani 1 1 d . . . . .
C2 C 1.1736(3) 0.9270(3) 0.5370(2) 0.0180(7) Uani 1 1 d . . . . .
C17 C 0.5199(3) 0.7449(3) 0.4372(3) 0.0199(7) Uani 1 1 d . . . . .
C10 C 0.8891(3) 0.5732(3) 0.4395(2) 0.0163(7) Uani 1 1 d . . . . .
H10 H 0.875991 0.579354 0.377597 0.020 Uiso 1 1 calc R U . . .
C20 C 0.4121(3) 0.6380(3) 0.2366(3) 0.0223(8) Uani 1 1 d . . . . .
C12 C 0.8792(3) 0.5122(3) 0.5636(3) 0.0214(8) Uani 1 1 d . . . . .
H12 H 0.858881 0.468808 0.604028 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9651(4) 0.8992(3) 0.6383(3) 0.0276(9) Uani 1 1 d . . . . .
H4 H 0.960479 0.949577 0.603282 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6306(4) 0.9474(3) 0.2313(2) 0.0214(8) Uani 1 1 d . . . . .
C9 C 1.3213(3) 0.7864(3) 0.6372(3) 0.0210(8) Uani 1 1 d . . . . .
H9 H 1.368079 0.822904 0.603162 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8330(3) 0.4869(3) 0.4686(3) 0.0209(8) Uani 1 1 d . . . . .
H11 H 0.775260 0.423880 0.431693 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4736(3) 0.8142(3) 0.3844(3) 0.0213(8) Uani 1 1 d . . . . .
H18A H 0.382849 0.786372 0.361785 0.026 Uiso 1 1 calc R U . . .
H18B H 0.500814 0.881417 0.424453 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4559(4) 0.6867(3) 0.4864(3) 0.0243(8) Uani 1 1 d . . . . .
H16 H 0.376716 0.685876 0.484302 0.029 Uiso 1 1 calc R U . . .
C25 C 0.5025(3) 0.5951(3) 0.2423(2) 0.0215(8) Uani 1 1 d . . . . .
O5 O 0.1509(4) 0.6932(3) 0.0741(3) 0.0637(12) Uani 1 1 d . . . . .
C13 C 0.6819(3) 0.6901(3) 0.4871(2) 0.0191(7) Uani 1 1 d . . . . .
H13 H 0.759941 0.690451 0.486400 0.023 Uiso 1 1 calc R U . . .
C26 C 0.5386(3) 0.9258(3) 0.2813(3) 0.0216(8) Uani 1 1 d . . . . .
H26A H 0.568085 0.978886 0.337113 0.026 Uiso 1 1 calc R U . . .
H26B H 0.459596 0.926045 0.242108 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5089(4) 0.6299(3) 0.5387(3) 0.0294(9) Uani 1 1 d . . . . .
H15 H 0.466848 0.589906 0.573419 0.035 Uiso 1 1 calc R U . . .
C7 C 1.2696(4) 0.7018(3) 0.7396(3) 0.0274(9) Uani 1 1 d . . . . .
H7 H 1.271562 0.667719 0.789131 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4784(4) 0.4954(3) 0.2483(3) 0.0267(9) Uani 1 1 d . . . . .
H24 H 0.540814 0.467688 0.253199 0.032 Uiso 1 1 calc R U . . .
C28 C 0.6367(4) 1.0210(3) 0.1770(3) 0.0310(9) Uani 1 1 d . . . . .
H28 H 0.585424 1.059670 0.173398 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4357(4) 0.7448(3) 0.2234(3) 0.0266(8) Uani 1 1 d . . . . .
H19A H 0.356377 0.754858 0.204650 0.032 Uiso 1 1 calc R U . . .
H19B H 0.470497 0.754037 0.172820 0.032 Uiso 1 1 calc R U . . .
C35 C 0.7804(4) 0.9026(3) 0.1889(3) 0.0229(8) Uani 1 1 d . . . . .
C8 C 1.3676(4) 0.7477(3) 0.7111(3) 0.0260(8) Uani 1 1 d . . . . .
H8 H 1.449830 0.751980 0.736799 0.031 Uiso 1 1 calc R U . . .
O2 O 0.2747(5) 0.8495(3) 0.0572(3) 0.0786(16) Uani 1 1 d . . . . .
C34 C 0.8447(4) 0.8379(3) 0.1887(3) 0.0301(9) Uani 1 1 d . . . . .
H34 H 0.840018 0.790386 0.227586 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7603(4) 0.5691(3) 0.1371(3) 0.0288(9) Uani 1 1 d . . . . .
H36 H 0.690156 0.574833 0.095926 0.035 Uiso 1 1 calc R U . . .
C5 C 0.9274(5) 0.8898(3) 0.7155(3) 0.0398(12) Uani 1 1 d . . . . .
H5 H 0.893387 0.931548 0.742484 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2972(4) 0.5769(3) 0.2368(3) 0.0330(10) Uani 1 1 d . . . . .
H21 H 0.235158 0.604683 0.233505 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7181(5) 1.0355(3) 0.1296(3) 0.0359(11) Uani 1 1 d . . . . .
H29 H 0.726833 1.087182 0.095031 0.043 Uiso 1 1 calc R U . . .
C6 C 0.9499(4) 0.8081(3) 0.7437(3) 0.0335(10) Uani 1 1 d . . . . .
H6 H 0.933805 0.782130 0.794792 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6244(4) 0.6321(3) 0.5397(3) 0.0271(9) Uani 1 1 d . . . . .
H14 H 0.663078 0.594437 0.575876 0.032 Uiso 1 1 calc R U . . .
C38 C 0.9534(4) 0.5462(4) 0.1617(3) 0.0367(11) Uani 1 1 d . . . . .
H38A H 0.955475 0.558167 0.225326 0.055 Uiso 1 1 calc R U . . .
H38B H 1.025015 0.597233 0.154608 0.055 Uiso 1 1 calc R U . . .
H38C H 0.954904 0.478508 0.144782 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3620(4) 0.4350(3) 0.2470(3) 0.0345(10) Uani 1 1 d . . . . .
H23 H 0.344412 0.365503 0.249675 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7886(4) 0.9746(3) 0.1316(3) 0.0312(10) Uani 1 1 d . . . . .
C22 C 0.2722(4) 0.4763(4) 0.2419(3) 0.0369(11) Uani 1 1 d . . . . .
H22 H 0.193198 0.435327 0.241827 0.044 Uiso 1 1 calc R U . . .
C31 C 0.8610(5) 0.9777(4) 0.0744(4) 0.0448(13) Uani 1 1 d . . . . .
H31 H 0.867026 1.025208 0.035502 0.054 Uiso 1 1 calc R U . . .
C33 C 0.9152(5) 0.8421(4) 0.1324(4) 0.0472(14) Uani 1 1 d . . . . .
H33 H 0.959016 0.797543 0.132355 0.057 Uiso 1 1 calc R U . . .
B1 B 1.0349(4) 0.6760(3) 0.6829(3) 0.0217(9) Uani 1 1 d . . . . .
H1A H 1.022848 0.639753 0.733369 0.026 Uiso 1 1 calc R U . . .
C37 C 0.8275(5) 0.5438(4) 0.0062(3) 0.0455(13) Uani 1 1 d . . . . .
H37A H 0.745779 0.542337 -0.026824 0.068 Uiso 1 1 calc R U . . .
H37B H 0.836716 0.480967 -0.016655 0.068 Uiso 1 1 calc R U . . .
H37C H 0.889963 0.601785 -0.003020 0.068 Uiso 1 1 calc R U . . .
O3 O 0.0616(6) 0.7814(5) -0.0213(4) 0.108(2) Uani 1 1 d . . . . .
C32 C 0.9227(6) 0.9128(4) 0.0745(4) 0.0557(16) Uani 1 1 d . . . . .
H32 H 0.971024 0.915001 0.035334 0.067 Uiso 1 1 calc R U . . .
O4 O 0.1873(4) 0.7115(4) -0.0634(3) 0.0749(14) Uani 1 1 d . . . . .
H1 H 0.659(5) 0.627(4) 0.236(4) 0.042(15) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
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
N10 Cu1 O1 87.84(11) . . ?
N10 Cu1 N12 163.60(12) . . ?
N1 Cu1 O1 93.99(11) . . ?
N1 Cu1 N10 95.05(12) . . ?
N1 Cu1 N11 176.18(13) . . ?
N1 Cu1 N12 101.36(13) . . ?
N11 Cu1 O1 89.01(11) . . ?
N11 Cu1 N10 82.70(12) . . ?
N11 Cu1 N12 80.91(12) . . ?
N12 Cu1 O1 91.24(11) . . ?
N4 Fe1 N9 88.43(12) . . ?
N6 Fe1 N4 88.52(12) . . ?
N6 Fe1 N9 88.75(13) . . ?
C1 Fe1 N4 90.69(13) . . ?
C1 Fe1 N6 89.34(14) . . ?
C1 Fe1 N9 177.92(14) . . ?
C1 Fe1 C3 90.80(15) . . ?
C1 Fe1 C2 88.33(15) . . ?
C3 Fe1 N4 90.34(13) . . ?
C3 Fe1 N6 178.86(14) . . ?
C3 Fe1 N9 91.09(14) . . ?
C2 Fe1 N4 178.98(14) . . ?
C2 Fe1 N6 91.74(14) . . ?
C2 Fe1 N9 92.56(14) . . ?
C2 Fe1 C3 89.40(15) . . ?
O5 Cl1 O2 109.6(2) . . ?
O3 Cl1 O5 109.7(3) . . ?
O3 Cl1 O2 111.5(4) . . ?
O4 Cl1 O5 110.7(3) . . ?
O4 Cl1 O2 108.2(3) . . ?
O4 Cl1 O3 107.2(4) . . ?
Cu1 O1 H1 122(4) . . ?
C25 O1 Cu1 114.1(2) . . ?
C25 O1 H1 111(4) . . ?
N5 N4 Fe1 119.6(2) . . ?
C10 N4 Fe1 133.3(2) . . ?
C10 N4 N5 107.1(3) . . ?
C17 N10 Cu1 113.5(2) . . ?
C17 N10 C13 119.2(3) . . ?
C13 N10 Cu1 126.7(2) . . ?
C1 N1 Cu1 161.2(3) . . ?
N7 N6 Fe1 119.2(2) . . ?
C4 N6 Fe1 133.8(3) . . ?
C4 N6 N7 107.0(3) . . ?
N4 N5 B1 119.4(3) . . ?
C12 N5 N4 110.1(3) . . ?
C12 N5 B1 130.5(3) . . ?
N8 N9 Fe1 119.0(2) . . ?
C9 N9 Fe1 134.0(3) . . ?
C9 N9 N8 107.0(3) . . ?
C18 N11 Cu1 108.1(2) . . ?
C18 N11 C26 112.7(3) . . ?
C18 N11 C19 110.8(3) . . ?
C26 N11 Cu1 104.3(2) . . ?
C26 N11 C19 108.2(3) . . ?
C19 N11 Cu1 112.6(2) . . ?
N6 N7 B1 119.5(3) . . ?
C6 N7 N6 109.3(3) . . ?
C6 N7 B1 131.1(3) . . ?
N9 N8 B1 119.7(3) . . ?
C7 N8 N9 109.5(3) . . ?
C7 N8 B1 130.8(3) . . ?
C27 N12 Cu1 110.6(2) . . ?
C27 N12 C35 119.6(3) . . ?
C35 N12 Cu1 129.6(3) . . ?
C36 N13 C38 120.9(4) . . ?
C36 N13 C37 121.9(4) . . ?
C38 N13 C37 117.2(4) . . ?
N1 C1 Fe1 171.1(3) . . ?
N2 C3 Fe1 176.3(3) . . ?
N3 C2 Fe1 177.9(3) . . ?
N10 C17 C18 115.4(3) . . ?
N10 C17 C16 122.0(4) . . ?
C16 C17 C18 122.5(3) . . ?
N4 C10 H10 125.2 . . ?
N4 C10 C11 109.6(3) . . ?
C11 C10 H10 125.2 . . ?
C25 C20 C19 120.9(3) . . ?
C21 C20 C25 118.4(4) . . ?
C21 C20 C19 120.6(4) . . ?
N5 C12 H12 126.1 . . ?
N5 C12 C11 107.7(3) . . ?
C11 C12 H12 126.1 . . ?
N6 C4 H4 125.1 . . ?
N6 C4 C5 109.8(4) . . ?
C5 C4 H4 125.1 . . ?
N12 C27 C26 116.8(3) . . ?
N12 C27 C28 123.0(4) . . ?
C28 C27 C26 120.2(4) . . ?
N9 C9 H9 125.0 . . ?
N9 C9 C8 110.0(4) . . ?
C8 C9 H9 125.0 . . ?
C10 C11 C12 105.5(3) . . ?
C10 C11 H11 127.3 . . ?
C12 C11 H11 127.3 . . ?
N11 C18 C17 109.7(3) . . ?
N11 C18 H18A 109.7 . . ?
N11 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16 120.5 . . ?
O1 C25 C20 116.1(3) . . ?
O1 C25 C24 122.9(4) . . ?
C24 C25 C20 121.0(4) . . ?
N10 C13 H13 119.1 . . ?
N10 C13 C14 121.9(4) . . ?
C14 C13 H13 119.1 . . ?
N11 C26 C27 109.2(3) . . ?
N11 C26 H26A 109.8 . . ?
N11 C26 H26B 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.2(4) . . ?
C14 C15 H15 120.4 . . ?
N8 C7 H7 126.0 . . ?
N8 C7 C8 108.0(4) . . ?
C8 C7 H7 126.0 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.7(4) . . ?
C23 C24 H24 120.1 . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.4(4) . . ?
C29 C28 H28 120.8 . . ?
N11 C19 H19A 108.6 . . ?
N11 C19 H19B 108.6 . . ?
C20 C19 N11 114.7(3) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N12 C35 C34 120.6(3) . . ?
N12 C35 C30 119.4(4) . . ?
C34 C35 C30 119.9(4) . . ?
C9 C8 H8 127.2 . . ?
C7 C8 C9 105.6(3) . . ?
C7 C8 H8 127.2 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
O6 C36 N13 124.9(4) . . ?
O6 C36 H36 117.6 . . ?
N13 C36 H36 117.6 . . ?
C4 C5 H5 127.2 . . ?
C6 C5 C4 105.5(4) . . ?
C6 C5 H5 127.2 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(4) . . ?
C30 C29 H29 119.8 . . ?
N7 C6 C5 108.4(4) . . ?
N7 C6 H6 125.8 . . ?
C5 C6 H6 125.8 . . ?
C13 C14 C15 118.7(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N13 C38 H38A 109.5 . . ?
N13 C38 H38B 109.5 . . ?
N13 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C29 C30 C35 118.8(4) . . ?
C29 C30 C31 122.0(4) . . ?
C31 C30 C35 119.0(4) . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C34 C33 H33 119.9 . . ?
C34 C33 C32 120.1(5) . . ?
C32 C33 H33 119.9 . . ?
N5 B1 N7 106.0(3) . . ?
N5 B1 H1A 112.5 . . ?
N7 B1 H1A 112.5 . . ?
N8 B1 N5 106.7(3) . . ?
N8 B1 N7 106.1(3) . . ?
N8 B1 H1A 112.5 . . ?
N13 C37 H37A 109.5 . . ?
N13 C37 H37B 109.5 . . ?
N13 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
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
Cu1 O1 2.413(3) . ?
Cu1 N10 2.021(3) . ?
Cu1 N1 1.953(3) . ?
Cu1 N11 2.018(3) . ?
Cu1 N12 2.033(3) . ?
Fe1 N4 1.974(3) . ?
Fe1 N6 1.963(3) . ?
Fe1 N9 1.991(3) . ?
Fe1 C1 1.918(4) . ?
Fe1 C3 1.933(4) . ?
Fe1 C2 1.921(4) . ?
Cl1 O5 1.414(3) . ?
Cl1 O2 1.449(4) . ?
Cl1 O3 1.410(5) . ?
Cl1 O4 1.408(4) . ?
O1 C25 1.366(4) . ?
O1 H1 0.83(5) . ?
N4 N5 1.356(4) . ?
N4 C10 1.344(4) . ?
N10 C17 1.339(5) . ?
N10 C13 1.346(5) . ?
O6 C36 1.247(5) . ?
N1 C1 1.143(5) . ?
N6 N7 1.372(4) . ?
N6 C4 1.321(5) . ?
N5 C12 1.339(5) . ?
N5 B1 1.545(5) . ?
N9 N8 1.356(4) . ?
N9 C9 1.337(5) . ?
N11 C18 1.483(5) . ?
N11 C26 1.488(5) . ?
N11 C19 1.504(5) . ?
N7 C6 1.341(5) . ?
N7 B1 1.546(5) . ?
N8 C7 1.355(5) . ?
N8 B1 1.543(5) . ?
N12 C27 1.318(5) . ?
N12 C35 1.386(5) . ?
N3 C2 1.156(5) . ?
N2 C3 1.149(5) . ?
N13 C36 1.320(5) . ?
N13 C38 1.446(5) . ?
N13 C37 1.456(5) . ?
C17 C18 1.494(5) . ?
C17 C16 1.385(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(5) . ?
C20 C25 1.405(5) . ?
C20 C19 1.500(6) . ?
C20 C21 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(6) . ?
C27 C26 1.500(5) . ?
C27 C28 1.406(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(5) . ?
C11 H11 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C15 1.383(6) . ?
C25 C24 1.372(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.390(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.395(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C35 C34 1.387(6) . ?
C35 C30 1.422(5) . ?
C8 H8 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.376(6) . ?
C36 H36 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.365(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(6) . ?
C6 H6 0.9500 . ?
C14 H14 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.385(7) . ?
C30 C31 1.407(6) . ?
C22 H22 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.364(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.414(7) . ?
B1 H1A 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C32 H32 0.9500 . ?
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
Cu1 O1 C25 C20 47.3(4) . . . . ?
Cu1 O1 C25 C24 -132.3(3) . . . . ?
Cu1 N10 C17 C18 -11.4(4) . . . . ?
Cu1 N10 C17 C16 171.3(3) . . . . ?
Cu1 N10 C13 C14 -171.8(3) . . . . ?
Cu1 N11 C18 C17 -34.6(3) . . . . ?
Cu1 N11 C26 C27 40.2(3) . . . . ?
Cu1 N11 C19 C20 63.2(4) . . . . ?
Cu1 N12 C27 C26 -12.6(4) . . . . ?
Cu1 N12 C27 C28 167.5(3) . . . . ?
Cu1 N12 C35 C34 15.4(6) . . . . ?
Cu1 N12 C35 C30 -167.8(3) . . . . ?
Fe1 N4 N5 C12 179.1(2) . . . . ?
Fe1 N4 N5 B1 -1.4(4) . . . . ?
Fe1 N4 C10 C11 -178.6(3) . . . . ?
Fe1 N6 N7 C6 -178.0(3) . . . . ?
Fe1 N6 N7 B1 -1.4(4) . . . . ?
Fe1 N6 C4 C5 177.7(3) . . . . ?
Fe1 N9 N8 C7 177.2(2) . . . . ?
Fe1 N9 N8 B1 -0.7(4) . . . . ?
Fe1 N9 C9 C8 -177.0(3) . . . . ?
O1 C25 C24 C23 -179.2(4) . . . . ?
N4 N5 C12 C11 -0.5(4) . . . . ?
N4 N5 B1 N7 57.2(4) . . . . ?
N4 N5 B1 N8 -55.6(4) . . . . ?
N4 C10 C11 C12 -0.1(4) . . . . ?
N10 C17 C18 N11 31.1(4) . . . . ?
N10 C17 C16 C15 1.6(6) . . . . ?
N10 C13 C14 C15 1.6(6) . . . . ?
N6 N7 C6 C5 0.0(5) . . . . ?
N6 N7 B1 N5 -55.7(4) . . . . ?
N6 N7 B1 N8 57.6(4) . . . . ?
N6 C4 C5 C6 -0.3(5) . . . . ?
N5 N4 C10 C11 -0.2(4) . . . . ?
N5 C12 C11 C10 0.4(4) . . . . ?
N9 N8 C7 C8 0.8(4) . . . . ?
N9 N8 B1 N5 56.7(4) . . . . ?
N9 N8 B1 N7 -56.1(4) . . . . ?
N9 C9 C8 C7 -0.3(4) . . . . ?
N7 N6 C4 C5 0.3(5) . . . . ?
N8 N9 C9 C8 0.8(4) . . . . ?
N8 C7 C8 C9 -0.3(4) . . . . ?
N12 C27 C26 N11 -19.2(5) . . . . ?
N12 C27 C28 C29 2.6(6) . . . . ?
N12 C35 C34 C33 175.9(4) . . . . ?
N12 C35 C30 C29 0.0(6) . . . . ?
N12 C35 C30 C31 -175.9(4) . . . . ?
C17 N10 C13 C14 -0.6(5) . . . . ?
C17 C16 C15 C14 -0.6(6) . . . . ?
C10 N4 N5 C12 0.4(4) . . . . ?
C10 N4 N5 B1 179.9(3) . . . . ?
C20 C25 C24 C23 1.1(6) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C12 N5 B1 N7 -123.4(4) . . . . ?
C12 N5 B1 N8 123.8(4) . . . . ?
C4 N6 N7 C6 -0.2(4) . . . . ?
C4 N6 N7 B1 176.5(3) . . . . ?
C4 C5 C6 N7 0.2(6) . . . . ?
C27 N12 C35 C34 -171.0(4) . . . . ?
C27 N12 C35 C30 5.7(5) . . . . ?
C27 C28 C29 C30 3.3(7) . . . . ?
C9 N9 N8 C7 -1.0(4) . . . . ?
C9 N9 N8 B1 -178.8(3) . . . . ?
C18 N11 C26 C27 157.2(3) . . . . ?
C18 N11 C19 C20 -58.0(4) . . . . ?
C18 C17 C16 C15 -175.5(4) . . . . ?
C16 C17 C18 N11 -151.7(4) . . . . ?
C16 C15 C14 C13 -1.0(6) . . . . ?
C25 C20 C19 N11 -73.3(5) . . . . ?
C25 C20 C21 C22 -0.5(6) . . . . ?
C25 C24 C23 C22 -1.5(6) . . . . ?
C13 N10 C17 C18 176.3(3) . . . . ?
C13 N10 C17 C16 -1.0(5) . . . . ?
C26 N11 C18 C17 -149.3(3) . . . . ?
C26 N11 C19 C20 178.0(3) . . . . ?
C26 C27 C28 C29 -177.3(4) . . . . ?
C7 N8 B1 N5 -120.7(4) . . . . ?
C7 N8 B1 N7 126.6(4) . . . . ?
C24 C23 C22 C21 0.8(7) . . . . ?
C28 C27 C26 N11 160.8(3) . . . . ?
C28 C29 C30 C35 -4.5(7) . . . . ?
C28 C29 C30 C31 171.3(5) . . . . ?
C19 N11 C18 C17 89.3(4) . . . . ?
C19 N11 C26 C27 -79.9(4) . . . . ?
C19 C20 C25 O1 4.8(5) . . . . ?
C19 C20 C25 C24 -175.6(4) . . . . ?
C19 C20 C21 C22 174.9(4) . . . . ?
C35 N12 C27 C26 172.7(3) . . . . ?
C35 N12 C27 C28 -7.2(6) . . . . ?
C35 C34 C33 C32 0.1(8) . . . . ?
C35 C30 C31 C32 -0.3(8) . . . . ?
C34 C35 C30 C29 176.8(4) . . . . ?
C34 C35 C30 C31 0.9(7) . . . . ?
C34 C33 C32 C31 0.5(10) . . . . ?
C21 C20 C25 O1 -179.8(3) . . . . ?
C21 C20 C25 C24 -0.2(6) . . . . ?
C21 C20 C19 N11 111.4(4) . . . . ?
C29 C30 C31 C32 -176.0(5) . . . . ?
C6 N7 B1 N5 120.1(4) . . . . ?
C6 N7 B1 N8 -126.7(4) . . . . ?
C38 N13 C36 O6 -1.6(7) . . . . ?
C30 C35 C34 C33 -0.8(7) . . . . ?
C30 C31 C32 C33 -0.4(9) . . . . ?
B1 N5 C12 C11 -179.9(4) . . . . ?
B1 N7 C6 C5 -176.1(4) . . . . ?
B1 N8 C7 C8 178.3(4) . . . . ?
C37 N13 C36 O6 179.7(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 -0.543 0.305 515.4 154.5 '4 C3H7NO'
