#------------------------------------------------------------------------------
#$Date: 2023-04-27 02:01:34 +0300 (Thu, 27 Apr 2023) $
#$Revision: 282866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712880.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_7712880
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
'C34 H32 B Cl Fe Mn N13 O, 2(C3 H7 N O), 1[C3H7NO]'
_chemical_formula_sum            'C43 H53 B Cl Fe Mn N16 O4'
_chemical_formula_weight         1015.06
_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             2023-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-15 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.669(2)
_cell_angle_beta                 93.059(2)
_cell_angle_gamma                101.198(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3138(6)
_cell_length_b                   16.1466(11)
_cell_length_c                   16.5173(10)
_cell_measurement_reflns_used    4790
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.238
_cell_measurement_theta_min      2.633
_cell_volume                     2343.5(3)
_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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.1684
_diffrn_reflns_av_unetI/netI     0.1857
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33873
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.238
_diffrn_reflns_theta_min         2.633
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4210
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0041(7)
_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   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         11551
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6419
_reflns_number_total             11551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00604b2.cif
_cod_data_source_block           3deca_0m
_cod_database_code               7712880
_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   0.746
_shelx_estimated_absorpt_t_min   0.421
_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, All O(H) groups
2. Restrained distances
 O1-H1A
 0.85 with sigma of 0.01
 Mn1-H1A
 3.018513 with sigma of 0.02
 C34-H1A
 1.848363 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C16(H16), C12(H12), C5(H5), C17(H17), C10(H10), C14(H14), C27(H27),
 C24(H24), C6(H6), C15(H15), C11(H11), C26(H26), C25(H25), C7(H7), C32(H32),
 C33(H33), C9(H9), C8(H8), C30(H30), C31(H31), C35(H35), C38(H38)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C39(H39A,H39B,
 H39C), C37(H37A,H37B,H37C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 76 electrons were found in a volume of 284Å³ in 1 void per unit cell. 
This is consistent with the presence of 1[C3H7NO] per Asymmetric Unit 
which account for 80 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
Fe1 Fe 0.85020(6) 0.24940(4) 0.40267(3) 0.01488(16) Uani 1 1 d . . . . .
Mn1 Mn 0.85520(7) 0.26429(4) 0.72430(4) 0.01726(17) Uani 1 1 d D . . . .
Cl1 Cl 0.93649(13) 0.41238(8) 0.80259(7) 0.0278(3) Uani 1 1 d . . . . .
N5 N 0.4294(4) 0.1791(2) 0.5906(2) 0.0177(8) Uani 1 1 d . . . . .
N11 N 0.6775(4) 0.3682(2) 0.3635(2) 0.0201(8) Uani 1 1 d . . . . .
N8 N 0.9814(4) 0.3622(2) 0.4093(2) 0.0170(8) Uani 1 1 d . . . . .
N4 N 0.6198(4) 0.2511(2) 0.6871(2) 0.0188(8) Uani 1 1 d . . . . .
N7 N 1.0447(4) 0.1993(2) 0.7299(2) 0.0196(8) Uani 1 1 d . . . . .
N6 N 0.7586(4) 0.1121(2) 0.6673(2) 0.0179(8) Uani 1 1 d . . . . .
N1 N 0.8910(4) 0.2732(2) 0.5937(2) 0.0187(8) Uani 1 1 d . . . . .
N9 N 0.9465(4) 0.4126(2) 0.3592(2) 0.0179(8) Uani 1 1 d . . . . .
N3 N 0.6396(4) 0.0728(3) 0.3905(2) 0.0247(9) Uani 1 1 d . . . . .
N10 N 0.6859(4) 0.3103(2) 0.4095(2) 0.0178(8) Uani 1 1 d . . . . .
N13 N 0.7970(4) 0.2915(2) 0.2442(2) 0.0194(8) Uani 1 1 d . . . . .
N2 N 1.1051(4) 0.1523(3) 0.3898(2) 0.0264(9) Uani 1 1 d . . . . .
N12 N 0.8203(4) 0.2268(2) 0.2784(2) 0.0190(8) Uani 1 1 d . . . . .
O2 O 0.9078(5) 0.3407(3) 0.9919(2) 0.0443(10) Uani 1 1 d . . . . .
C3 C 0.7200(5) 0.1391(3) 0.3954(2) 0.0176(9) Uani 1 1 d . . . . .
C20 C 0.5623(5) 0.1781(3) 0.6286(3) 0.0180(9) Uani 1 1 d . . . . .
C23 C 1.0258(5) 0.1142(3) 0.6870(3) 0.0182(9) Uani 1 1 d . . . . .
C4 C 1.1098(4) 0.4064(3) 0.4546(3) 0.0181(9) Uani 1 1 d . . . . .
H4 H 1.159112 0.387563 0.494657 0.022 Uiso 1 1 calc R U . . .
C21 C 0.6380(5) 0.1039(3) 0.6015(2) 0.0172(9) Uani 1 1 d . . . . .
H21A H 0.568348 0.048594 0.593082 0.021 Uiso 1 1 calc R U . . .
H21B H 0.677879 0.105169 0.548608 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3997(5) 0.2598(3) 0.6281(2) 0.0187(9) Uani 1 1 d . . . . .
C16 C 0.2818(5) 0.3786(3) 0.6666(3) 0.0244(10) Uani 1 1 d . . . . .
H16 H 0.202145 0.404453 0.661201 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3386(5) 0.1088(3) 0.5236(3) 0.0206(10) Uani 1 1 d . . . . .
H19A H 0.393306 0.095788 0.475999 0.031 Uiso 1 1 calc R U . . .
H19B H 0.251685 0.126883 0.507290 0.031 Uiso 1 1 calc R U . . .
H19C H 0.311076 0.057467 0.543237 0.031 Uiso 1 1 calc R U . . .
N15 N 0.2818(5) 0.3223(3) 1.1889(3) 0.0390(11) Uani 1 1 d . . . . .
C13 C 0.5185(5) 0.3041(3) 0.6884(3) 0.0182(9) Uani 1 1 d . . . . .
C12 C 0.5606(5) 0.4039(3) 0.3810(3) 0.0247(11) Uani 1 1 d . . . . .
H12 H 0.531742 0.445308 0.357289 0.030 Uiso 1 1 calc R U . . .
N14 N 0.7418(5) 0.4291(3) 1.0069(2) 0.0387(11) Uani 1 1 d . . . . .
C5 C 1.1580(5) 0.4830(3) 0.4336(3) 0.0248(10) Uani 1 1 d . . . . .
H5 H 1.244221 0.524715 0.455538 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2788(5) 0.2956(3) 0.6152(3) 0.0219(10) Uani 1 1 d . . . . .
H17 H 0.200452 0.265620 0.574515 0.026 Uiso 1 1 calc R U . . .
C22 C 0.8823(5) 0.0744(3) 0.6313(2) 0.0202(10) Uani 1 1 d . . . . .
H22A H 0.893022 0.084364 0.576286 0.024 Uiso 1 1 calc R U . . .
H22B H 0.859432 0.011527 0.624154 0.024 Uiso 1 1 calc R U . . .
C2 C 1.0103(5) 0.1895(3) 0.3957(2) 0.0203(10) Uani 1 1 d . . . . .
C10 C 0.5719(5) 0.3109(3) 0.4553(3) 0.0227(10) Uani 1 1 d . . . . .
H10 H 0.550598 0.276680 0.492532 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5219(5) 0.3885(3) 0.7375(3) 0.0217(10) Uani 1 1 d . . . . .
H14 H 0.602344 0.419494 0.776403 0.026 Uiso 1 1 calc R U . . .
C27 C 1.1703(5) 0.2365(3) 0.7807(3) 0.0227(10) Uani 1 1 d . . . . .
H27 H 1.183644 0.294755 0.811623 0.027 Uiso 1 1 calc R U . . .
C24 C 1.1314(5) 0.0668(3) 0.6920(3) 0.0229(10) Uani 1 1 d . . . . .
H24 H 1.115886 0.008608 0.660778 0.027 Uiso 1 1 calc R U . . .
C6 C 1.0515(5) 0.4857(3) 0.3730(3) 0.0221(10) Uani 1 1 d . . . . .
H6 H 1.052747 0.530217 0.346505 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4023(5) 0.4246(3) 0.7266(3) 0.0245(10) Uani 1 1 d . . . . .
H15 H 0.401202 0.480488 0.759483 0.029 Uiso 1 1 calc R U . . .
C1 C 0.8769(5) 0.2653(3) 0.5221(3) 0.0186(9) Uani 1 1 d . . . . .
O3 O 0.4783(5) 0.3697(4) 1.1265(3) 0.0811(17) Uani 1 1 d . . . . .
C29 C 0.8011(5) 0.0692(3) 0.8000(3) 0.0253(11) Uani 1 1 d . . . . .
C28 C 0.6934(5) 0.0683(3) 0.7297(3) 0.0215(10) Uani 1 1 d . . . . .
H28A H 0.647602 0.007925 0.700824 0.026 Uiso 1 1 calc R U . . .
H28B H 0.616598 0.096913 0.753040 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4902(5) 0.3689(3) 0.4401(3) 0.0299(12) Uani 1 1 d . . . . .
H11 H 0.406301 0.381641 0.464150 0.036 Uiso 1 1 calc R U . . .
C26 C 1.2814(5) 0.1920(3) 0.7894(3) 0.0262(11) Uani 1 1 d . . . . .
H26 H 1.367055 0.219826 0.825212 0.031 Uiso 1 1 calc R U . . .
C25 C 1.2618(5) 0.1061(3) 0.7439(3) 0.0260(11) Uani 1 1 d . . . . .
H25 H 1.334509 0.074763 0.747840 0.031 Uiso 1 1 calc R U . . .
C34 C 0.8613(5) 0.1471(3) 0.8611(3) 0.0243(10) Uani 1 1 d D . . . .
C7 C 0.8124(5) 0.1562(3) 0.2151(3) 0.0238(10) Uani 1 1 d . . . . .
H7 H 0.824436 0.102120 0.221119 0.029 Uiso 1 1 calc R U . . .
C32 C 0.9998(6) 0.0737(4) 0.9333(3) 0.0393(14) Uani 1 1 d . . . . .
H32 H 1.066489 0.075405 0.977946 0.047 Uiso 1 1 calc R U . . .
C33 C 0.9593(6) 0.1494(4) 0.9278(3) 0.0316(12) Uani 1 1 d . . . . .
H33 H 0.997519 0.201847 0.968551 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7748(5) 0.2605(4) 0.1602(3) 0.0293(12) Uani 1 1 d . . . . .
H9 H 0.756398 0.292568 0.122797 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7837(5) 0.1738(3) 0.1381(3) 0.0304(12) Uani 1 1 d . . . . .
H8 H 0.772970 0.135834 0.084418 0.036 Uiso 1 1 calc R U . . .
C30 C 0.8450(6) -0.0063(4) 0.8076(3) 0.0311(12) Uani 1 1 d . . . . .
H30 H 0.806765 -0.058837 0.767030 0.037 Uiso 1 1 calc R U . . .
C31 C 0.9436(6) -0.0059(4) 0.8735(3) 0.0405(14) Uani 1 1 d . . . . .
H31 H 0.971350 -0.057051 0.877781 0.049 Uiso 1 1 calc R U . . .
C35 C 0.8724(7) 0.4116(4) 1.0212(3) 0.0393(14) Uani 1 1 d . . . . .
H35 H 0.943895 0.456525 1.056448 0.047 Uiso 1 1 calc R U . . .
B1 B 0.7973(5) 0.3820(4) 0.3037(3) 0.0211(11) Uani 1 1 d . . . . .
H1 H 0.780847 0.424228 0.272642 0.025 Uiso 1 1 calc R U . . .
C38 C 0.4146(7) 0.3220(5) 1.1688(4) 0.0581(19) Uani 1 1 d . . . . .
H38 H 0.465158 0.284399 1.186770 0.070 Uiso 1 1 calc R U . . .
C36 C 0.6240(7) 0.3623(5) 0.9543(4) 0.061(2) Uani 1 1 d . . . . .
H36A H 0.616850 0.370640 0.898792 0.091 Uiso 1 1 calc R U . . .
H36B H 0.532853 0.366289 0.977878 0.091 Uiso 1 1 calc R U . . .
H36C H 0.644187 0.305529 0.951113 0.091 Uiso 1 1 calc R U . . .
C40 C 0.2078(7) 0.2740(4) 1.2418(4) 0.0615(19) Uani 1 1 d . . . . .
H40A H 0.270520 0.239507 1.259096 0.092 Uiso 1 1 calc R U . . .
H40B H 0.118545 0.236104 1.211333 0.092 Uiso 1 1 calc R U . . .
H40C H 0.184820 0.314065 1.290617 0.092 Uiso 1 1 calc R U . . .
C39 C 0.1976(9) 0.3792(5) 1.1596(5) 0.086(3) Uani 1 1 d . . . . .
H39A H 0.171823 0.419463 1.207297 0.129 Uiso 1 1 calc R U . . .
H39B H 0.109616 0.344002 1.125398 0.129 Uiso 1 1 calc R U . . .
H39C H 0.256449 0.411389 1.127082 0.129 Uiso 1 1 calc R U . . .
C37 C 0.7126(8) 0.5138(5) 1.0435(4) 0.0621(19) Uani 1 1 d . . . . .
H37A H 0.635798 0.508387 1.079566 0.093 Uiso 1 1 calc R U . . .
H37B H 0.682157 0.537978 0.999643 0.093 Uiso 1 1 calc R U . . .
H37C H 0.800279 0.551841 1.075820 0.093 Uiso 1 1 calc R U . . .
O1 O 0.8187(4) 0.2213(2) 0.85096(17) 0.0244(7) Uani 1 1 d D . . . .
H1A H 0.826(5) 0.2567(13) 0.9005(8) 0.037 Uiso 1 1 d D 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'
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'
Mn Mn 0.3368 0.7283 '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
N8 Fe1 N10 87.56(15) . . ?
N8 Fe1 N12 89.29(14) . . ?
N10 Fe1 N12 87.98(14) . . ?
C3 Fe1 N8 179.38(16) . . ?
C3 Fe1 N10 91.96(16) . . ?
C3 Fe1 N12 90.29(16) . . ?
C2 Fe1 N8 92.60(17) . . ?
C2 Fe1 N10 179.8(2) . . ?
C2 Fe1 N12 91.90(16) . . ?
C2 Fe1 C3 87.87(18) . . ?
C1 Fe1 N8 93.18(16) . . ?
C1 Fe1 N10 93.27(16) . . ?
C1 Fe1 N12 177.28(17) . . ?
C1 Fe1 C3 87.25(17) . . ?
C1 Fe1 C2 86.85(17) . . ?
Cl1 Mn1 N6 170.24(9) . . ?
Cl1 Mn1 O1 90.53(8) . . ?
N4 Mn1 Cl1 104.43(11) . . ?
N4 Mn1 N7 148.13(14) . . ?
N4 Mn1 N6 74.21(13) . . ?
N4 Mn1 N1 86.45(12) . . ?
N4 Mn1 O1 95.07(12) . . ?
N7 Mn1 Cl1 107.16(10) . . ?
N7 Mn1 N6 73.95(13) . . ?
N7 Mn1 N1 91.36(13) . . ?
N7 Mn1 O1 80.64(12) . . ?
N6 Mn1 O1 80.04(11) . . ?
N1 Mn1 Cl1 101.39(10) . . ?
N1 Mn1 N6 88.22(12) . . ?
N1 Mn1 O1 167.23(12) . . ?
C20 N5 C18 106.2(4) . . ?
C20 N5 C19 126.4(4) . . ?
C18 N5 C19 127.4(3) . . ?
N10 N11 B1 118.1(4) . . ?
C12 N11 N10 109.6(3) . . ?
C12 N11 B1 132.3(4) . . ?
N9 N8 Fe1 119.8(3) . . ?
C4 N8 Fe1 134.1(3) . . ?
C4 N8 N9 106.2(3) . . ?
C20 N4 Mn1 112.9(3) . . ?
C20 N4 C13 105.3(3) . . ?
C13 N4 Mn1 139.0(3) . . ?
C23 N7 Mn1 118.0(3) . . ?
C27 N7 Mn1 123.9(3) . . ?
C27 N7 C23 117.7(4) . . ?
C21 N6 Mn1 106.3(2) . . ?
C21 N6 C22 112.0(3) . . ?
C22 N6 Mn1 106.1(3) . . ?
C28 N6 Mn1 113.4(3) . . ?
C28 N6 C21 107.1(3) . . ?
C28 N6 C22 111.9(3) . . ?
C1 N1 Mn1 163.9(3) . . ?
N8 N9 B1 118.5(4) . . ?
C6 N9 N8 109.9(4) . . ?
C6 N9 B1 131.5(4) . . ?
N11 N10 Fe1 120.4(3) . . ?
C10 N10 Fe1 133.4(3) . . ?
C10 N10 N11 106.2(4) . . ?
N12 N13 B1 118.4(3) . . ?
C9 N13 N12 109.3(4) . . ?
C9 N13 B1 132.2(4) . . ?
N13 N12 Fe1 119.9(3) . . ?
C7 N12 Fe1 133.3(3) . . ?
C7 N12 N13 106.8(3) . . ?
N3 C3 Fe1 179.0(4) . . ?
N5 C20 C21 122.6(4) . . ?
N4 C20 N5 113.1(4) . . ?
N4 C20 C21 124.1(4) . . ?
N7 C23 C22 116.2(4) . . ?
N7 C23 C24 122.2(4) . . ?
C24 C23 C22 121.6(4) . . ?
N8 C4 H4 124.7 . . ?
N8 C4 C5 110.5(4) . . ?
C5 C4 H4 124.7 . . ?
N6 C21 C20 109.0(3) . . ?
N6 C21 H21A 109.9 . . ?
N6 C21 H21B 109.9 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N5 C18 C13 106.2(4) . . ?
N5 C18 C17 131.1(4) . . ?
C17 C18 C13 122.6(4) . . ?
C17 C16 H16 119.2 . . ?
C17 C16 C15 121.7(4) . . ?
C15 C16 H16 119.2 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C38 N15 C40 125.8(6) . . ?
C38 N15 C39 119.5(6) . . ?
C40 N15 C39 114.6(5) . . ?
N4 C13 C18 109.1(4) . . ?
N4 C13 C14 130.5(4) . . ?
C14 C13 C18 120.4(4) . . ?
N11 C12 H12 125.7 . . ?
N11 C12 C11 108.7(4) . . ?
C11 C12 H12 125.7 . . ?
C35 N14 C36 120.4(5) . . ?
C35 N14 C37 121.3(5) . . ?
C37 N14 C36 118.3(5) . . ?
C4 C5 H5 127.2 . . ?
C4 C5 C6 105.7(4) . . ?
C6 C5 H5 127.2 . . ?
C18 C17 H17 121.9 . . ?
C16 C17 C18 116.2(4) . . ?
C16 C17 H17 121.9 . . ?
N6 C22 C23 111.9(3) . . ?
N6 C22 H22A 109.2 . . ?
N6 C22 H22B 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N2 C2 Fe1 178.5(4) . . ?
N10 C10 H10 124.5 . . ?
N10 C10 C11 111.0(4) . . ?
C11 C10 H10 124.5 . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(4) . . ?
C15 C14 H14 121.1 . . ?
N7 C27 H27 118.5 . . ?
N7 C27 C26 123.0(4) . . ?
C26 C27 H27 118.5 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
N9 C6 C5 107.8(4) . . ?
N9 C6 H6 126.1 . . ?
C5 C6 H6 126.1 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
N1 C1 Fe1 178.6(4) . . ?
C34 C29 C28 120.3(4) . . ?
C30 C29 C28 122.1(5) . . ?
C30 C29 C34 117.6(4) . . ?
N6 C28 C29 114.1(4) . . ?
N6 C28 H28A 108.7 . . ?
N6 C28 H28B 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C12 C11 H11 127.8 . . ?
C10 C11 C12 104.5(4) . . ?
C10 C11 H11 127.8 . . ?
C27 C26 H26 120.7 . . ?
C25 C26 C27 118.5(4) . . ?
C25 C26 H26 120.7 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C33 C34 C29 121.4(5) . . ?
O1 C34 C29 116.4(4) . . ?
O1 C34 C33 122.1(5) . . ?
N12 C7 H7 124.6 . . ?
N12 C7 C8 110.8(4) . . ?
C8 C7 H7 124.6 . . ?
C33 C32 H32 119.2 . . ?
C33 C32 C31 121.6(5) . . ?
C31 C32 H32 119.2 . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.3(5) . . ?
C32 C33 H33 120.4 . . ?
N13 C9 H9 125.4 . . ?
N13 C9 C8 109.2(4) . . ?
C8 C9 H9 125.4 . . ?
C7 C8 H8 128.1 . . ?
C9 C8 C7 103.9(4) . . ?
C9 C8 H8 128.1 . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.2(5) . . ?
C31 C30 H30 118.9 . . ?
C32 C31 H31 121.1 . . ?
C30 C31 C32 117.8(5) . . ?
C30 C31 H31 121.1 . . ?
O2 C35 N14 125.8(5) . . ?
O2 C35 H35 117.1 . . ?
N14 C35 H35 117.1 . . ?
N11 B1 H1 111.9 . . ?
N9 B1 N11 106.4(3) . . ?
N9 B1 H1 111.9 . . ?
N13 B1 N11 107.2(4) . . ?
N13 B1 N9 107.1(4) . . ?
N13 B1 H1 111.9 . . ?
N15 C38 H38 118.3 . . ?
O3 C38 N15 123.5(7) . . ?
O3 C38 H38 118.3 . . ?
N14 C36 H36A 109.5 . . ?
N14 C36 H36B 109.5 . . ?
N14 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N15 C40 H40A 109.5 . . ?
N15 C40 H40B 109.5 . . ?
N15 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N15 C39 H39A 109.5 . . ?
N15 C39 H39B 109.5 . . ?
N15 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N14 C37 H37A 109.5 . . ?
N14 C37 H37B 109.5 . . ?
N14 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Mn1 O1 H1A 125.2(16) . . ?
C34 O1 Mn1 120.0(2) . . ?
C34 O1 H1A 106.7(15) . . ?
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
Fe1 N8 1.960(4) . ?
Fe1 N10 1.966(3) . ?
Fe1 N12 1.985(3) . ?
Fe1 C3 1.922(5) . ?
Fe1 C2 1.921(5) . ?
Fe1 C1 1.920(4) . ?
Mn1 Cl1 2.3642(13) . ?
Mn1 N4 2.200(4) . ?
Mn1 N7 2.231(4) . ?
Mn1 N6 2.369(4) . ?
Mn1 N1 2.236(3) . ?
Mn1 O1 2.386(3) . ?
N5 C20 1.362(5) . ?
N5 C18 1.382(5) . ?
N5 C19 1.456(5) . ?
N11 N10 1.357(5) . ?
N11 C12 1.338(5) . ?
N11 B1 1.551(6) . ?
N8 N9 1.366(4) . ?
N8 C4 1.342(5) . ?
N4 C20 1.317(6) . ?
N4 C13 1.389(5) . ?
N7 C23 1.349(6) . ?
N7 C27 1.342(6) . ?
N6 C21 1.483(5) . ?
N6 C22 1.489(5) . ?
N6 C28 1.483(5) . ?
N1 C1 1.154(5) . ?
N9 C6 1.339(5) . ?
N9 B1 1.544(6) . ?
N3 C3 1.162(5) . ?
N10 C10 1.337(5) . ?
N13 N12 1.353(5) . ?
N13 C9 1.340(5) . ?
N13 B1 1.540(6) . ?
N2 C2 1.156(5) . ?
N12 C7 1.326(6) . ?
O2 C35 1.240(6) . ?
C20 C21 1.491(6) . ?
C23 C22 1.510(6) . ?
C23 C24 1.370(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C18 C13 1.394(6) . ?
C18 C17 1.392(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(6) . ?
C16 C15 1.407(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N15 C38 1.298(7) . ?
N15 C40 1.430(6) . ?
N15 C39 1.469(7) . ?
C13 C14 1.391(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(6) . ?
N14 C35 1.323(7) . ?
N14 C36 1.444(7) . ?
N14 C37 1.433(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(6) . ?
C17 H17 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.377(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.390(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(6) . ?
C6 H6 0.9300 . ?
C15 H15 0.9300 . ?
O3 C38 1.255(7) . ?
C29 C28 1.489(6) . ?
C29 C34 1.391(7) . ?
C29 C30 1.391(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.371(7) . ?
C25 H25 0.9300 . ?
C34 C33 1.381(6) . ?
C34 O1 1.379(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.395(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(7) . ?
C32 C31 1.392(8) . ?
C33 H33 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.374(7) . ?
C8 H8 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.384(7) . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
B1 H1 0.9800 . ?
C38 H38 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O1 H1A 0.862(9) . ?
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
Fe1 N8 N9 C6 -179.1(3) . . . . ?
Fe1 N8 N9 B1 4.7(5) . . . . ?
Fe1 N8 C4 C5 178.7(3) . . . . ?
Fe1 N10 C10 C11 176.8(3) . . . . ?
Fe1 N12 C7 C8 177.5(3) . . . . ?
Mn1 N4 C20 N5 -164.7(3) . . . . ?
Mn1 N4 C20 C21 11.0(5) . . . . ?
Mn1 N4 C13 C18 158.2(3) . . . . ?
Mn1 N4 C13 C14 -21.1(7) . . . . ?
Mn1 N7 C23 C22 6.7(5) . . . . ?
Mn1 N7 C23 C24 -174.6(3) . . . . ?
Mn1 N7 C27 C26 173.5(3) . . . . ?
Mn1 N6 C21 C20 -34.9(4) . . . . ?
Mn1 N6 C22 C23 40.2(4) . . . . ?
Mn1 N6 C28 C29 -64.1(4) . . . . ?
N5 C20 C21 N6 -166.0(4) . . . . ?
N5 C18 C13 N4 0.4(5) . . . . ?
N5 C18 C13 C14 179.8(4) . . . . ?
N5 C18 C17 C16 177.7(4) . . . . ?
N11 N10 C10 C11 -0.4(5) . . . . ?
N11 C12 C11 C10 -0.4(5) . . . . ?
N8 N9 C6 C5 0.0(5) . . . . ?
N8 N9 B1 N11 54.4(5) . . . . ?
N8 N9 B1 N13 -60.0(5) . . . . ?
N8 C4 C5 C6 0.8(5) . . . . ?
N4 C20 C21 N6 18.7(5) . . . . ?
N4 C13 C14 C15 -178.3(4) . . . . ?
N7 C23 C22 N6 -33.5(5) . . . . ?
N7 C23 C24 C25 1.3(6) . . . . ?
N7 C27 C26 C25 0.0(7) . . . . ?
N9 N8 C4 C5 -0.8(5) . . . . ?
N10 N11 C12 C11 0.1(5) . . . . ?
N10 N11 B1 N9 -58.4(5) . . . . ?
N10 N11 B1 N13 55.9(5) . . . . ?
N10 C10 C11 C12 0.5(6) . . . . ?
N13 N12 C7 C8 0.0(5) . . . . ?
N13 C9 C8 C7 0.0(5) . . . . ?
N12 N13 C9 C8 -0.1(5) . . . . ?
N12 N13 B1 N11 -57.7(5) . . . . ?
N12 N13 B1 N9 56.2(5) . . . . ?
N12 C7 C8 C9 0.0(5) . . . . ?
C20 N5 C18 C13 -0.3(4) . . . . ?
C20 N5 C18 C17 -178.7(4) . . . . ?
C20 N4 C13 C18 -0.4(5) . . . . ?
C20 N4 C13 C14 -179.7(4) . . . . ?
C23 N7 C27 C26 1.5(6) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C4 N8 N9 C6 0.5(4) . . . . ?
C4 N8 N9 B1 -175.7(4) . . . . ?
C4 C5 C6 N9 -0.4(5) . . . . ?
C21 N6 C22 C23 155.8(3) . . . . ?
C21 N6 C28 C29 179.0(4) . . . . ?
C18 N5 C20 N4 0.0(5) . . . . ?
C18 N5 C20 C21 -175.8(4) . . . . ?
C18 C13 C14 C15 2.5(6) . . . . ?
C19 N5 C20 N4 179.7(4) . . . . ?
C19 N5 C20 C21 3.9(6) . . . . ?
C19 N5 C18 C13 -179.9(4) . . . . ?
C19 N5 C18 C17 1.6(7) . . . . ?
C13 N4 C20 N5 0.2(5) . . . . ?
C13 N4 C20 C21 175.9(4) . . . . ?
C13 C18 C17 C16 -0.5(6) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C12 N11 N10 Fe1 -177.4(3) . . . . ?
C12 N11 N10 C10 0.2(5) . . . . ?
C12 N11 B1 N9 121.1(5) . . . . ?
C12 N11 B1 N13 -124.5(5) . . . . ?
C17 C18 C13 N4 179.0(4) . . . . ?
C17 C18 C13 C14 -1.6(6) . . . . ?
C17 C16 C15 C14 -0.8(7) . . . . ?
C22 N6 C21 C20 -150.4(3) . . . . ?
C22 N6 C28 C29 55.9(5) . . . . ?
C22 C23 C24 C25 179.9(4) . . . . ?
C27 N7 C23 C22 179.2(4) . . . . ?
C27 N7 C23 C24 -2.1(6) . . . . ?
C27 C26 C25 C24 -0.8(7) . . . . ?
C24 C23 C22 N6 147.9(4) . . . . ?
C6 N9 B1 N11 -120.8(5) . . . . ?
C6 N9 B1 N13 124.8(5) . . . . ?
C15 C16 C17 C18 1.7(6) . . . . ?
C29 C34 C33 C32 0.9(7) . . . . ?
C29 C34 O1 Mn1 -56.6(5) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C28 N6 C21 C20 86.6(4) . . . . ?
C28 N6 C22 C23 -83.9(4) . . . . ?
C28 C29 C34 C33 178.8(4) . . . . ?
C28 C29 C34 O1 -1.8(6) . . . . ?
C28 C29 C30 C31 -179.1(4) . . . . ?
C34 C29 C28 N6 70.8(6) . . . . ?
C34 C29 C30 C31 0.6(7) . . . . ?
C33 C34 O1 Mn1 122.8(4) . . . . ?
C33 C32 C31 C30 0.2(8) . . . . ?
C9 N13 N12 Fe1 -177.9(3) . . . . ?
C9 N13 N12 C7 0.0(5) . . . . ?
C9 N13 B1 N11 121.1(5) . . . . ?
C9 N13 B1 N9 -125.0(5) . . . . ?
C30 C29 C28 N6 -109.5(5) . . . . ?
C30 C29 C34 C33 -0.9(7) . . . . ?
C30 C29 C34 O1 178.5(4) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
B1 N11 N10 Fe1 2.2(5) . . . . ?
B1 N11 N10 C10 179.8(4) . . . . ?
B1 N11 C12 C11 -179.4(4) . . . . ?
B1 N9 C6 C5 175.5(4) . . . . ?
B1 N13 N12 Fe1 1.1(5) . . . . ?
B1 N13 N12 C7 179.1(4) . . . . ?
B1 N13 C9 C8 -178.9(4) . . . . ?
C36 N14 C35 O2 1.2(8) . . . . ?
C40 N15 C38 O3 -175.3(6) . . . . ?
C39 N15 C38 O3 1.6(10) . . . . ?
C37 N14 C35 O2 -179.4(5) . . . . ?
O1 C34 C33 C32 -178.5(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 0.000 0.000 283.8 76.0 '2 C3H7NO'
