#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:43:29 +0300 (Thu, 05 May 2022) $
#$Revision: 275013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061395.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_7061395
loop_
_publ_author_name
'Ahmed, Sayeed'
'Kumar, Akhilesh'
'Mukhopadhyay, Narottam'
'Lloret, Francesc'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Heterobimetallic cyanide-bridged FeIII(μ-CN)MII complexes (M = Mn and
 Cu): synthesis, structure and magnetism
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7711
_journal_page_last               7720
_journal_paper_doi               10.1039/D2NJ00126H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety
'C37 H36 B Cu Fe N15, Cl O4, C2 H3 N, 1[C2H3N]'
_chemical_formula_sum            'C41 H42 B Cl Cu Fe N17 O4'
_chemical_formula_weight         1002.56
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-17 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                106.8250(10)
_cell_angle_beta                 93.9980(10)
_cell_angle_gamma                109.8850(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8584(5)
_cell_length_b                   13.2149(6)
_cell_length_c                   15.1082(6)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.43
_cell_volume                     2270.13(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28294
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.552
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1399 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.9143.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0426
_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)+(0.0544P)²+2.2446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6428
_reflns_number_total             8022
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00126h2.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
'Adding full bibliography for 7061395--7061398.cif.'
_cod_original_cell_volume        2270.12(16)
_cod_database_code               7061395
_shelx_shelxl_version_number     2018/3
_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   0.956
_shelx_estimated_absorpt_t_min   0.839
_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:
 C17(H17A,H17B), C16(H16A,H16B), C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C29(H29), C31(H31), C32(H32), C30(H30), C37(H37),
 C24(H24), C36(H36), C35(H35), C21(H21), C23(H23), C9(H9), C2(H2), C1(H1),
 C22(H22), C4(H4), C12(H12), C3(H3), C10(H10), C11(H11)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C38(H38A,H38B,H38C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 49 electrons were 
found in a volume of 244Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C2H3N] per Unit Cell 
which account for 44 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 0.76637(3) 0.55986(3) 0.79321(3) 0.01855(11) Uani 1 1 d . . . . .
Fe1 Fe 0.80470(3) 0.21901(4) 0.56935(3) 0.01709(12) Uani 1 1 d . . . . .
Cl1 Cl 0.47123(7) 0.28151(7) 0.87371(6) 0.02685(19) Uani 1 1 d . . . . .
N8 N 0.6420(2) 0.1645(2) 0.53090(18) 0.0178(5) Uani 1 1 d . . . . .
N10 N 0.8044(2) 0.0799(2) 0.47434(18) 0.0200(6) Uani 1 1 d . . . . .
N11 N 0.7428(2) 0.0416(2) 0.38640(18) 0.0208(6) Uani 1 1 d . . . . .
N12 N 0.8162(2) 0.2920(2) 0.47067(18) 0.0213(6) Uani 1 1 d . . . . .
N9 N 0.5950(2) 0.1152(2) 0.43716(18) 0.0192(6) Uani 1 1 d . . . . .
N4 N 0.8805(2) 0.6035(2) 0.90461(19) 0.0256(6) Uani 1 1 d . . . . .
O4 O 0.3928(2) 0.3149(2) 0.82803(19) 0.0399(6) Uani 1 1 d . . . . .
N13 N 0.7537(2) 0.2318(2) 0.38275(18) 0.0223(6) Uani 1 1 d . . . . .
N14 N 0.7825(2) 0.1011(2) 0.7198(2) 0.0279(6) Uani 1 1 d . . . . .
N2 N 0.6944(2) 0.6475(2) 0.89438(18) 0.0231(6) Uani 1 1 d . . . . .
N6 N 0.6172(2) 0.5082(2) 0.71577(18) 0.0231(6) Uani 1 1 d . . . . .
N1 N 0.8468(2) 0.7002(2) 0.74133(18) 0.0220(6) Uani 1 1 d . . . . .
N7 N 0.8065(2) 0.4363(2) 0.71409(19) 0.0228(6) Uani 1 1 d . . . . .
O1 O 0.5368(2) 0.2440(3) 0.81067(19) 0.0512(8) Uani 1 1 d . . . . .
N15 N 1.0636(2) 0.3094(3) 0.6239(2) 0.0303(7) Uani 1 1 d . . . . .
N17 N 0.4359(2) 0.4776(3) 0.7122(2) 0.0360(8) Uani 1 1 d . . . . .
O2 O 0.4080(2) 0.1901(2) 0.9049(2) 0.0487(7) Uani 1 1 d . . . . .
O3 O 0.5416(2) 0.3756(2) 0.95440(18) 0.0461(7) Uani 1 1 d . . . . .
N3 N 0.9292(3) 0.6680(3) 1.0604(2) 0.0396(8) Uani 1 1 d . . . . .
C27 C 0.7911(2) 0.1467(3) 0.6643(2) 0.0215(7) Uani 1 1 d . . . . .
C28 C 0.9672(3) 0.2757(3) 0.6042(2) 0.0223(7) Uani 1 1 d . . . . .
C33 C 0.8220(3) -0.0819(3) 0.3912(2) 0.0264(8) Uani 1 1 d . . . . .
H33 H 0.843481 -0.144373 0.374602 0.032 Uiso 1 1 calc R U . . .
C34 C 0.7523(3) -0.0558(3) 0.3359(2) 0.0266(8) Uani 1 1 d . . . . .
H34 H 0.717521 -0.098523 0.273730 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5573(2) 0.1658(3) 0.5782(2) 0.0194(7) Uani 1 1 d . . . . .
H29 H 0.565608 0.194916 0.643263 0.023 Uiso 1 1 calc R U . . .
C26 C 0.8072(2) 0.3534(3) 0.6624(2) 0.0197(7) Uani 1 1 d . . . . .
C31 C 0.4829(3) 0.0867(3) 0.4273(2) 0.0213(7) Uani 1 1 d . . . . .
H31 H 0.431906 0.052072 0.370497 0.026 Uiso 1 1 calc R U . . .
C32 C 0.8530(3) 0.0052(3) 0.4770(2) 0.0243(7) Uani 1 1 d . . . . .
H32 H 0.900677 0.011157 0.529066 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8488(3) 0.6390(3) 0.9854(2) 0.0282(8) Uani 1 1 d . . . . .
C30 C 0.4562(3) 0.1175(3) 0.5157(2) 0.0238(7) Uani 1 1 d . . . . .
H30 H 0.385032 0.107680 0.530074 0.029 Uiso 1 1 calc R U . . .
C8 C 0.9906(3) 0.6102(3) 0.9274(3) 0.0348(9) Uani 1 1 d . . . . .
C37 C 0.7677(3) 0.3005(3) 0.3310(2) 0.0289(8) Uani 1 1 d . . . . .
H37 H 0.733408 0.279004 0.268637 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5597(3) 0.4437(3) 0.6235(2) 0.0275(8) Uani 1 1 d . . . . .
C41 C 0.5400(3) 0.5267(3) 0.7648(2) 0.0272(8) Uani 1 1 d . . . . .
C20 C 0.4452(3) 0.4232(3) 0.6212(3) 0.0359(9) Uani 1 1 d . . . . .
C24 C 0.5995(3) 0.4092(3) 0.5419(2) 0.0343(9) Uani 1 1 d . . . . .
H24 H 0.675605 0.423618 0.542376 0.041 Uiso 1 1 calc R U . . .
C36 C 0.8416(3) 0.4086(3) 0.3855(2) 0.0296(8) Uani 1 1 d . . . . .
H36 H 0.867104 0.473317 0.367795 0.035 Uiso 1 1 calc R U . . .
C35 C 0.8695(3) 0.3993(3) 0.4725(2) 0.0257(7) Uani 1 1 d . . . . .
H35 H 0.917979 0.458911 0.524407 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5695(3) 0.5939(3) 0.8666(2) 0.0316(8) Uani 1 1 d . . . . .
H17A H 0.539014 0.544388 0.902709 0.038 Uiso 1 1 calc R U . . .
H17B H 0.537796 0.652416 0.879104 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8144(3) 0.7884(3) 0.7531(3) 0.0308(8) Uani 1 1 d . . . . .
C13 C 1.0210(3) 0.6501(3) 1.0258(3) 0.0434(11) Uani 1 1 d . . . . .
C16 C 0.7335(3) 0.6402(3) 0.9866(2) 0.0291(8) Uani 1 1 d . . . . .
H16A H 0.683417 0.571190 0.994935 0.035 Uiso 1 1 calc R U . . .
H16B H 0.735123 0.705473 1.037788 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3659(4) 0.3626(3) 0.5383(4) 0.0561(14) Uani 1 1 d . . . . .
H21 H 0.289521 0.346770 0.537283 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5202(4) 0.3518(3) 0.4593(3) 0.0520(13) Uani 1 1 d . . . . .
H23 H 0.544072 0.328956 0.402767 0.062 Uiso 1 1 calc R U . . .
C9 C 1.0647(3) 0.5855(4) 0.8707(3) 0.0488(12) Uani 1 1 d . . . . .
H9 H 1.044485 0.557468 0.805390 0.059 Uiso 1 1 calc R U . . .
C2 C 0.9660(3) 0.7658(4) 0.6388(3) 0.0404(10) Uani 1 1 d . . . . .
H2 H 1.016958 0.755601 0.599668 0.048 Uiso 1 1 calc R U . . .
C1 C 0.9219(3) 0.6908(3) 0.6848(3) 0.0343(9) Uani 1 1 d . . . . .
H1 H 0.944928 0.629776 0.676707 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7254(3) 0.7961(3) 0.8124(3) 0.0347(9) Uani 1 1 d . . . . .
H6A H 0.724930 0.872456 0.827924 0.042 Uiso 1 1 calc R U . . .
H6B H 0.652439 0.743378 0.774647 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9230(4) 0.7106(4) 1.1604(3) 0.0567(13) Uani 1 1 d . . . . .
H14A H 0.852586 0.719933 1.165739 0.085 Uiso 1 1 calc R U . . .
H14B H 0.983868 0.782738 1.190667 0.085 Uiso 1 1 calc R U . . .
H14C H 0.928370 0.656862 1.189965 0.085 Uiso 1 1 calc R U . . .
C7 C 0.7391(3) 0.7708(3) 0.9023(3) 0.0341(9) Uani 1 1 d . . . . .
H7A H 0.818693 0.803335 0.929548 0.041 Uiso 1 1 calc R U . . .
H7B H 0.702046 0.809591 0.946026 0.041 Uiso 1 1 calc R U . . .
N16 N 0.4673(4) -0.1777(4) 0.8490(4) 0.0741(14) Uani 1 1 d . . . . .
C22 C 0.4065(5) 0.3276(4) 0.4583(4) 0.0634(16) Uani 1 1 d . . . . .
H22 H 0.356036 0.286326 0.401540 0.076 Uiso 1 1 calc R U . . .
C4 C 0.8567(3) 0.8680(4) 0.7090(3) 0.0490(11) Uani 1 1 d . . . . .
H4 H 0.833335 0.928978 0.718118 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3331(3) 0.4826(4) 0.7465(4) 0.0560(13) Uani 1 1 d . . . . .
H19A H 0.334501 0.472946 0.807118 0.084 Uiso 1 1 calc R U . . .
H19B H 0.268515 0.422849 0.703099 0.084 Uiso 1 1 calc R U . . .
H19C H 0.329071 0.555269 0.751776 0.084 Uiso 1 1 calc R U . . .
C12 C 1.1258(4) 0.6661(4) 1.0712(4) 0.0650(16) Uani 1 1 d . . . . .
H12 H 1.145048 0.691065 1.136454 0.078 Uiso 1 1 calc R U . . .
C3 C 0.9333(3) 0.8565(4) 0.6518(3) 0.0504(12) Uani 1 1 d . . . . .
H3 H 0.962620 0.909855 0.622231 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5203(4) -0.0809(6) 0.8662(4) 0.0604(14) Uani 1 1 d . . . . .
B1 B 0.6717(3) 0.1073(3) 0.3638(3) 0.0223(8) Uani 1 1 d . . . . .
H1A H 0.628700 0.071689 0.299187 0.027 Uiso 1 1 calc R U . . .
C10 C 1.1702(4) 0.6044(4) 0.9159(4) 0.0698(17) Uani 1 1 d . . . . .
H10 H 1.223173 0.591110 0.880029 0.084 Uiso 1 1 calc R U . . .
C11 C 1.1996(4) 0.6431(4) 1.0142(4) 0.078(2) Uani 1 1 d . . . . .
H11 H 1.271034 0.653413 1.041854 0.094 Uiso 1 1 calc R U . . .
C38 C 0.5887(5) 0.0422(5) 0.8864(4) 0.0749(16) Uani 1 1 d . . . . .
H38A H 0.650435 0.049595 0.853299 0.112 Uiso 1 1 calc R U . . .
H38B H 0.617264 0.078375 0.952856 0.112 Uiso 1 1 calc R U . . .
H38C H 0.542484 0.078099 0.866209 0.112 Uiso 1 1 calc R U . . .
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
N4 Cu1 N2 81.35(10) . . ?
N4 Cu1 N6 159.02(11) . . ?
N4 Cu1 N1 99.07(11) . . ?
N4 Cu1 N7 96.34(11) . . ?
N2 Cu1 N1 96.86(10) . . ?
N6 Cu1 N2 82.21(11) . . ?
N6 Cu1 N1 95.74(10) . . ?
N6 Cu1 N7 94.89(11) . . ?
N7 Cu1 N2 160.75(11) . . ?
N7 Cu1 N1 102.37(10) . . ?
N8 Fe1 N10 89.42(10) . . ?
N8 Fe1 N12 86.68(10) . . ?
N10 Fe1 N12 88.80(11) . . ?
C27 Fe1 N8 92.45(12) . . ?
C27 Fe1 N10 90.95(12) . . ?
C27 Fe1 N12 179.09(12) . . ?
C27 Fe1 C28 89.56(13) . . ?
C28 Fe1 N8 177.99(12) . . ?
C28 Fe1 N10 90.48(12) . . ?
C28 Fe1 N12 91.32(12) . . ?
C26 Fe1 N8 91.45(12) . . ?
C26 Fe1 N10 179.00(12) . . ?
C26 Fe1 N12 91.74(12) . . ?
C26 Fe1 C27 88.53(13) . . ?
C26 Fe1 C28 88.66(13) . . ?
O1 Cl1 O4 110.56(17) . . ?
O1 Cl1 O2 109.44(19) . . ?
O1 Cl1 O3 110.63(18) . . ?
O2 Cl1 O4 108.01(16) . . ?
O3 Cl1 O4 109.64(17) . . ?
O3 Cl1 O2 108.49(18) . . ?
N9 N8 Fe1 119.38(18) . . ?
C29 N8 Fe1 133.6(2) . . ?
C29 N8 N9 107.0(2) . . ?
N11 N10 Fe1 120.2(2) . . ?
C32 N10 Fe1 133.2(2) . . ?
C32 N10 N11 106.6(3) . . ?
N10 N11 B1 118.4(2) . . ?
C34 N11 N10 109.4(3) . . ?
C34 N11 B1 132.0(3) . . ?
N13 N12 Fe1 120.1(2) . . ?
C35 N12 Fe1 132.8(2) . . ?
C35 N12 N13 106.8(3) . . ?
N8 N9 B1 119.6(2) . . ?
C31 N9 N8 109.0(2) . . ?
C31 N9 B1 131.3(3) . . ?
C15 N4 Cu1 114.3(2) . . ?
C15 N4 C8 106.2(3) . . ?
C8 N4 Cu1 139.4(2) . . ?
N12 N13 B1 118.0(3) . . ?
C37 N13 N12 109.6(3) . . ?
C37 N13 B1 131.8(3) . . ?
C17 N2 Cu1 109.2(2) . . ?
C17 N2 C7 112.3(3) . . ?
C16 N2 Cu1 107.42(18) . . ?
C16 N2 C17 111.4(3) . . ?
C16 N2 C7 107.6(3) . . ?
C7 N2 Cu1 108.69(19) . . ?
C25 N6 Cu1 139.7(2) . . ?
C41 N6 Cu1 113.7(2) . . ?
C41 N6 C25 106.0(3) . . ?
C5 N1 Cu1 122.7(2) . . ?
C5 N1 C1 117.9(3) . . ?
C1 N1 Cu1 118.8(2) . . ?
C26 N7 Cu1 166.4(3) . . ?
C41 N17 C20 107.2(3) . . ?
C41 N17 C19 125.3(4) . . ?
C20 N17 C19 127.5(3) . . ?
C15 N3 C13 106.9(3) . . ?
C15 N3 C14 127.4(3) . . ?
C13 N3 C14 125.7(3) . . ?
N14 C27 Fe1 178.6(3) . . ?
N15 C28 Fe1 179.2(3) . . ?
C34 C33 H33 127.6 . . ?
C34 C33 C32 104.7(3) . . ?
C32 C33 H33 127.6 . . ?
N11 C34 C33 108.9(3) . . ?
N11 C34 H34 125.5 . . ?
C33 C34 H34 125.5 . . ?
N8 C29 H29 125.1 . . ?
N8 C29 C30 109.9(3) . . ?
C30 C29 H29 125.1 . . ?
N7 C26 Fe1 175.8(3) . . ?
N9 C31 H31 125.7 . . ?
N9 C31 C30 108.5(3) . . ?
C30 C31 H31 125.7 . . ?
N10 C32 C33 110.4(3) . . ?
N10 C32 H32 124.8 . . ?
C33 C32 H32 124.8 . . ?
N4 C15 N3 112.7(3) . . ?
N4 C15 C16 120.2(3) . . ?
N3 C15 C16 127.0(3) . . ?
C29 C30 C31 105.6(3) . . ?
C29 C30 H30 127.2 . . ?
C31 C30 H30 127.2 . . ?
N4 C8 C13 107.7(3) . . ?
C9 C8 N4 131.0(3) . . ?
C9 C8 C13 121.3(3) . . ?
N13 C37 H37 125.7 . . ?
N13 C37 C36 108.7(3) . . ?
C36 C37 H37 125.7 . . ?
N6 C25 C20 108.2(3) . . ?
C24 C25 N6 130.7(3) . . ?
C24 C25 C20 121.0(3) . . ?
N6 C41 N17 112.5(3) . . ?
N6 C41 C17 121.8(3) . . ?
N17 C41 C17 125.7(3) . . ?
N17 C20 C25 106.1(3) . . ?
N17 C20 C21 131.9(4) . . ?
C21 C20 C25 121.9(4) . . ?
C25 C24 H24 121.7 . . ?
C25 C24 C23 116.6(4) . . ?
C23 C24 H24 121.7 . . ?
C37 C36 H36 127.6 . . ?
C37 C36 C35 104.8(3) . . ?
C35 C36 H36 127.6 . . ?
N12 C35 C36 110.1(3) . . ?
N12 C35 H35 125.0 . . ?
C36 C35 H35 125.0 . . ?
N2 C17 H17A 110.0 . . ?
N2 C17 H17B 110.0 . . ?
C41 C17 N2 108.5(3) . . ?
C41 C17 H17A 110.0 . . ?
C41 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
N1 C5 C6 118.2(3) . . ?
N1 C5 C4 121.3(3) . . ?
C4 C5 C6 120.5(3) . . ?
N3 C13 C8 106.4(3) . . ?
C12 C13 N3 131.5(4) . . ?
C12 C13 C8 122.1(4) . . ?
N2 C16 C15 106.6(3) . . ?
N2 C16 H16A 110.4 . . ?
N2 C16 H16B 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C20 C21 H21 121.8 . . ?
C22 C21 C20 116.4(4) . . ?
C22 C21 H21 121.8 . . ?
C24 C23 H23 119.0 . . ?
C22 C23 C24 122.0(5) . . ?
C22 C23 H23 119.0 . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.7(4) . . ?
C10 C9 H9 121.7 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 H2 120.9 . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C5 115.8(3) . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C7 C6 116.4(3) . . ?
N2 C7 H7A 108.2 . . ?
N2 C7 H7B 108.2 . . ?
C6 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C21 C22 C23 122.1(4) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
N17 C19 H19A 109.5 . . ?
N17 C19 H19B 109.5 . . ?
N17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C12 H12 121.9 . . ?
C11 C12 C13 116.2(4) . . ?
C11 C12 H12 121.9 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
N16 C39 C38 178.9(6) . . ?
N11 B1 N13 107.0(3) . . ?
N11 B1 H1A 112.2 . . ?
N9 B1 N11 107.5(3) . . ?
N9 B1 N13 105.4(3) . . ?
N9 B1 H1A 112.2 . . ?
N13 B1 H1A 112.2 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 N4 1.958(3) . ?
Cu1 N2 2.106(3) . ?
Cu1 N6 1.962(3) . ?
Cu1 N1 2.185(3) . ?
Cu1 N7 1.973(3) . ?
Fe1 N8 1.948(2) . ?
Fe1 N10 1.977(3) . ?
Fe1 N12 1.985(3) . ?
Fe1 C27 1.927(4) . ?
Fe1 C28 1.939(3) . ?
Fe1 C26 1.908(3) . ?
Cl1 O4 1.439(2) . ?
Cl1 O1 1.410(3) . ?
Cl1 O2 1.434(3) . ?
Cl1 O3 1.433(3) . ?
N8 N9 1.369(4) . ?
N8 C29 1.346(4) . ?
N10 N11 1.356(4) . ?
N10 C32 1.344(4) . ?
N11 C34 1.343(4) . ?
N11 B1 1.542(5) . ?
N12 N13 1.359(4) . ?
N12 C35 1.340(4) . ?
N9 C31 1.346(4) . ?
N9 B1 1.538(4) . ?
N4 C15 1.320(4) . ?
N4 C8 1.401(4) . ?
N13 C37 1.337(4) . ?
N13 B1 1.551(4) . ?
N14 C27 1.158(4) . ?
N2 C17 1.489(4) . ?
N2 C16 1.489(4) . ?
N2 C7 1.497(5) . ?
N6 C25 1.398(4) . ?
N6 C41 1.326(4) . ?
N1 C5 1.335(4) . ?
N1 C1 1.346(4) . ?
N7 C26 1.150(4) . ?
N15 C28 1.148(4) . ?
N17 C41 1.344(4) . ?
N17 C20 1.389(5) . ?
N17 C19 1.468(5) . ?
N3 C15 1.348(4) . ?
N3 C13 1.388(5) . ?
N3 C14 1.469(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(5) . ?
C33 C32 1.384(5) . ?
C34 H34 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.379(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.383(5) . ?
C32 H32 0.9300 . ?
C15 C16 1.490(5) . ?
C30 H30 0.9300 . ?
C8 C13 1.402(5) . ?
C8 C9 1.382(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.381(5) . ?
C25 C20 1.399(5) . ?
C25 C24 1.383(5) . ?
C41 C17 1.481(5) . ?
C20 C21 1.392(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.386(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.388(5) . ?
C35 H35 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C5 C6 1.515(5) . ?
C5 C4 1.382(5) . ?
C13 C12 1.387(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C22 1.369(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.384(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.363(5) . ?
C2 C3 1.367(6) . ?
C1 H1 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.502(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N16 C39 1.165(7) . ?
C22 H22 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.373(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.376(7) . ?
C3 H3 0.9300 . ?
C39 C38 1.489(8) . ?
B1 H1A 0.9800 . ?
C10 H10 0.9300 . ?
C10 C11 1.401(8) . ?
C11 H11 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
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 N4 C15 N3 179.8(2) . . . . ?
Cu1 N4 C15 C16 1.7(4) . . . . ?
Cu1 N4 C8 C13 -179.8(3) . . . . ?
Cu1 N4 C8 C9 0.6(7) . . . . ?
Cu1 N2 C17 C41 -19.5(3) . . . . ?
Cu1 N2 C16 C15 32.4(3) . . . . ?
Cu1 N2 C7 C6 54.4(3) . . . . ?
Cu1 N6 C25 C20 168.8(3) . . . . ?
Cu1 N6 C25 C24 -16.3(6) . . . . ?
Cu1 N6 C41 N17 -171.9(2) . . . . ?
Cu1 N6 C41 C17 7.6(4) . . . . ?
Cu1 N1 C5 C6 5.7(4) . . . . ?
Cu1 N1 C5 C4 -171.4(3) . . . . ?
Cu1 N1 C1 C2 171.2(3) . . . . ?
Fe1 N8 N9 C31 -178.63(19) . . . . ?
Fe1 N8 N9 B1 -2.1(3) . . . . ?
Fe1 N8 C29 C30 178.5(2) . . . . ?
Fe1 N10 N11 C34 -177.6(2) . . . . ?
Fe1 N10 N11 B1 -1.4(3) . . . . ?
Fe1 N10 C32 C33 177.3(2) . . . . ?
Fe1 N12 N13 C37 174.7(2) . . . . ?
Fe1 N12 N13 B1 1.9(3) . . . . ?
Fe1 N12 C35 C36 -174.0(2) . . . . ?
N8 N9 C31 C30 -0.2(3) . . . . ?
N8 N9 B1 N11 57.3(3) . . . . ?
N8 N9 B1 N13 -56.7(3) . . . . ?
N8 C29 C30 C31 -0.3(3) . . . . ?
N10 N11 C34 C33 -0.4(4) . . . . ?
N10 N11 B1 N9 -54.6(3) . . . . ?
N10 N11 B1 N13 58.3(3) . . . . ?
N11 N10 C32 C33 -0.6(3) . . . . ?
N12 N13 C37 C36 0.3(4) . . . . ?
N12 N13 B1 N11 -58.4(3) . . . . ?
N12 N13 B1 N9 55.9(3) . . . . ?
N9 N8 C29 C30 0.2(3) . . . . ?
N9 C31 C30 C29 0.3(3) . . . . ?
N4 C15 C16 N2 -24.3(5) . . . . ?
N4 C8 C13 N3 -0.6(5) . . . . ?
N4 C8 C13 C12 179.9(4) . . . . ?
N4 C8 C9 C10 178.2(4) . . . . ?
N13 N12 C35 C36 -0.2(4) . . . . ?
N13 C37 C36 C35 -0.4(4) . . . . ?
N6 C25 C20 N17 1.0(4) . . . . ?
N6 C25 C20 C21 178.7(3) . . . . ?
N6 C25 C24 C23 -175.6(3) . . . . ?
N6 C41 C17 N2 9.1(5) . . . . ?
N1 C5 C6 C7 43.5(5) . . . . ?
N1 C5 C4 C3 0.2(6) . . . . ?
N17 C41 C17 N2 -171.6(3) . . . . ?
N17 C20 C21 C22 174.8(4) . . . . ?
N3 C15 C16 N2 157.9(4) . . . . ?
N3 C13 C12 C11 -177.9(5) . . . . ?
C34 N11 B1 N9 120.6(3) . . . . ?
C34 N11 B1 N13 -126.5(3) . . . . ?
C34 C33 C32 N10 0.4(4) . . . . ?
C29 N8 N9 C31 0.0(3) . . . . ?
C29 N8 N9 B1 176.6(3) . . . . ?
C31 N9 B1 N11 -127.1(3) . . . . ?
C31 N9 B1 N13 119.0(3) . . . . ?
C32 N10 N11 C34 0.6(3) . . . . ?
C32 N10 N11 B1 176.8(3) . . . . ?
C32 C33 C34 N11 0.0(4) . . . . ?
C15 N4 C8 C13 0.7(4) . . . . ?
C15 N4 C8 C9 -178.9(4) . . . . ?
C15 N3 C13 C8 0.3(5) . . . . ?
C15 N3 C13 C12 179.7(5) . . . . ?
C8 N4 C15 N3 -0.5(4) . . . . ?
C8 N4 C15 C16 -178.6(3) . . . . ?
C8 C13 C12 C11 1.4(7) . . . . ?
C8 C9 C10 C11 2.1(7) . . . . ?
C37 N13 B1 N11 130.8(3) . . . . ?
C37 N13 B1 N9 -115.0(4) . . . . ?
C37 C36 C35 N12 0.3(4) . . . . ?
C25 N6 C41 N17 1.1(4) . . . . ?
C25 N6 C41 C17 -179.4(3) . . . . ?
C25 C20 C21 C22 -2.2(6) . . . . ?
C25 C24 C23 C22 -1.6(5) . . . . ?
C41 N6 C25 C20 -1.3(4) . . . . ?
C41 N6 C25 C24 173.6(4) . . . . ?
C41 N17 C20 C25 -0.3(4) . . . . ?
C41 N17 C20 C21 -177.7(4) . . . . ?
C20 N17 C41 N6 -0.5(4) . . . . ?
C20 N17 C41 C17 -179.9(3) . . . . ?
C20 C25 C24 C23 -1.2(5) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C24 C25 C20 N17 -174.5(3) . . . . ?
C24 C25 C20 C21 3.2(5) . . . . ?
C24 C23 C22 C21 2.5(6) . . . . ?
C35 N12 N13 C37 -0.1(3) . . . . ?
C35 N12 N13 B1 -172.9(3) . . . . ?
C17 N2 C16 C15 152.0(3) . . . . ?
C17 N2 C7 C6 -66.5(4) . . . . ?
C5 N1 C1 C2 -0.3(5) . . . . ?
C5 C6 C7 N2 -83.3(4) . . . . ?
C5 C4 C3 C2 0.4(7) . . . . ?
C13 N3 C15 N4 0.1(5) . . . . ?
C13 N3 C15 C16 178.1(4) . . . . ?
C13 C8 C9 C10 -1.3(7) . . . . ?
C13 C12 C11 C10 -0.7(8) . . . . ?
C16 N2 C17 C41 -138.0(3) . . . . ?
C16 N2 C7 C6 170.5(3) . . . . ?
C9 C8 C13 N3 179.0(4) . . . . ?
C9 C8 C13 C12 -0.4(7) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
C1 N1 C5 C6 176.8(3) . . . . ?
C1 N1 C5 C4 -0.3(5) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C6 C5 C4 C3 -176.9(4) . . . . ?
C14 N3 C15 N4 -179.9(4) . . . . ?
C14 N3 C15 C16 -2.0(7) . . . . ?
C14 N3 C13 C8 -179.6(4) . . . . ?
C14 N3 C13 C12 -0.2(8) . . . . ?
C7 N2 C17 C41 101.1(3) . . . . ?
C7 N2 C16 C15 -84.5(3) . . . . ?
C4 C5 C6 C7 -139.4(4) . . . . ?
C19 N17 C41 N6 179.8(3) . . . . ?
C19 N17 C41 C17 0.4(6) . . . . ?
C19 N17 C20 C25 179.3(3) . . . . ?
C19 N17 C20 C21 1.9(6) . . . . ?
C3 C2 C1 N1 0.9(6) . . . . ?
B1 N11 C34 C33 -175.9(3) . . . . ?
B1 N9 C31 C30 -176.2(3) . . . . ?
B1 N13 C37 C36 171.8(3) . . . . ?
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 0.000 0.000 0.000 243.5 48.8 '2 MeCN'
