# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex4
_database_code_depnum_ccdc_archive 'CCDC 2129393'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IISER Kolkata
India
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_audit_creation_date             2021-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8584(5)
_cell_length_b                   13.2149(6)
_cell_length_c                   15.1082(6)
_cell_angle_alpha                106.8250(10)
_cell_angle_beta                 93.9980(10)
_cell_angle_gamma                109.8850(10)
_cell_volume                     2270.12(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.839
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6428
_reflns_number_total             8022
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.028
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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.
;
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'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 2129391'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IISER Kolkata
India
;
_audit_update_record             
;
2022-03-18 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Complex2            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          7 Note
RESPONSE: Reflections where Error/esd > 10 have been omitted.  Also, a few reflections were covered by the beamstop and could not be measured.
;
_vrf_PLAT911_Complex2            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: Reflections where Error/esd > 10 have been omitted.
;
# Added during the CSD deposition process: Friday 18 March 2022 07:01 PM
# end Validation Reply Form

_audit_creation_date             2022-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MnL2
_chemical_formula_moiety         'C37 H36 B Cl Fe Mn N15, C3 H7 N O'
_chemical_formula_sum            'C40 H43 B Cl Fe Mn N16 O'
_chemical_formula_weight         920.95
_chemical_melting_point          ?
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'
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.732(2)
_cell_length_b                   13.303(3)
_cell_length_c                   13.725(3)
_cell_angle_alpha                89.260(5)
_cell_angle_beta                 77.669(5)
_cell_angle_gamma                74.667(5)
_cell_volume                     2187.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1242 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.9151.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.682
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44806
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9580
_diffrn_measured_fraction_theta_full 0.998
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8668
_reflns_number_total             10890
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       '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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         10890
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.038
_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)+(0.0374P)²+2.1220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          'PART function used for DMF disorder.'
_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. Restrained distances
 O1-C40 \\sim O1A-C40A
 with sigma of 0.02
 N16-C38 \\sim N16-C39A
 with sigma of 0.02
 O1-N16 \\sim O1A-N16
 with sigma of 0.04
 N16-C40 \\sim N16-C40A
 with sigma of 0.02
 N16-C39 \\sim N16-C38A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C38A \\sim C40A \\sim N16 \\sim O1A \\sim C39A: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O1(0.8) C40(0.8) H40(0.8) C39(0.8) H39A(0.8) H39B(0.8) H39C(0.8)
 C38(0.8) H38A(0.8) H38B(0.8) H38C(0.8) C39A(0.2) H39D(0.2) H39E(0.2) H39F(0.2)
 O1A(0.2) C40A(0.2) H40A(0.2) C38A(0.2) H38D(0.2) H38E(0.2) H38F(0.2)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C35(H35), C15(H15), C14(H14), C36(H36), C32(H32), C31(H31),
 C29(H29), C24(H24), C34(H34), C30(H30), C33(H33), C13(H13), C23(H23), C12(H12),
  C4(H4), C22(H22), C21(H21), C1(H1A), C3(H3), C2(H2), C40(H40), C40A(H40A)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C39A(H39D,H39E,H39F), C38A(H38D,H38E,H38F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.75623(2) 0.65584(2) 0.38516(2) 0.01473(7) Uani 1 1 d . . . . .
Mn1 Mn 0.65279(3) 0.78838(2) 0.76374(2) 0.01660(8) Uani 1 1 d . . . . .
Cl1 Cl 0.78320(4) 0.68138(4) 0.85169(4) 0.02578(12) Uani 1 1 d . . . . .
N8 N 0.91459(14) 0.60328(13) 0.38794(13) 0.0175(3) Uani 1 1 d . . . . .
N9 N 0.97223(14) 0.50549(14) 0.34937(13) 0.0183(4) Uani 1 1 d . . . . .
N12 N 0.73326(14) 0.51785(13) 0.42447(13) 0.0169(3) Uani 1 1 d . . . . .
N13 N 0.81045(15) 0.42940(13) 0.38246(13) 0.0183(4) Uani 1 1 d . . . . .
N10 N 0.79582(14) 0.60258(13) 0.24394(13) 0.0173(3) Uani 1 1 d . . . . .
N11 N 0.86517(15) 0.50461(14) 0.21966(13) 0.0190(4) Uani 1 1 d . . . . .
N4 N 0.53023(15) 0.87512(14) 0.89544(13) 0.0199(4) Uani 1 1 d . . . . .
N2 N 0.52563(14) 0.92331(14) 0.69640(13) 0.0186(4) Uani 1 1 d . . . . .
N6 N 0.74294(15) 0.90504(14) 0.70987(13) 0.0201(4) Uani 1 1 d . . . . .
N14 N 0.50702(16) 0.74555(15) 0.38367(14) 0.0250(4) Uani 1 1 d . . . . .
N7 N 0.71109(15) 0.72418(14) 0.60610(14) 0.0214(4) Uani 1 1 d . . . . .
N5 N 0.77077(16) 1.02706(15) 0.60259(15) 0.0258(4) Uani 1 1 d . . . . .
N3 N 0.35793(16) 0.97747(14) 0.95008(14) 0.0228(4) Uani 1 1 d . . . . .
N15 N 0.76865(17) 0.87761(16) 0.32975(18) 0.0343(5) Uani 1 1 d . . . . .
N1 N 0.53090(17) 0.68949(15) 0.76462(15) 0.0274(4) Uani 1 1 d . . . . .
C26 C 0.72547(17) 0.70145(16) 0.52249(16) 0.0187(4) Uani 1 1 d . . . . .
C37 C 1.07791(18) 0.48656(18) 0.35937(16) 0.0234(5) Uani 1 1 d . . . . .
H37 H 1.134765 0.423682 0.338651 0.028 Uiso 1 1 calc R U . . .
C35 C 0.98622(18) 0.64405(18) 0.42145(16) 0.0220(4) Uani 1 1 d . . . . .
H35 H 0.968134 0.711761 0.452333 0.026 Uiso 1 1 calc R U . . .
C15 C 0.53593(19) 0.76757(17) 1.04841(16) 0.0234(4) Uani 1 1 d . . . . .
H15 H 0.609417 0.724036 1.025406 0.028 Uiso 1 1 calc R U . . .
C18 C 0.70198(18) 0.96806(16) 0.64420(16) 0.0217(4) Uani 1 1 d . . . . .
C9 C 0.45046(18) 0.95305(16) 0.87507(16) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.4723(2) 0.75634(18) 1.14118(17) 0.0266(5) Uani 1 1 d . . . . .
H14 H 0.503777 0.705421 1.183519 0.032 Uiso 1 1 calc R U . . .
C27 C 0.60008(17) 0.71046(16) 0.38359(15) 0.0181(4) Uani 1 1 d . . . . .
C28 C 0.76742(17) 0.79340(17) 0.35009(17) 0.0221(4) Uani 1 1 d . . . . .
C17 C 0.59439(18) 0.96965(17) 0.61621(16) 0.0225(4) Uani 1 1 d . . . . .
H17A H 0.553483 1.042377 0.607260 0.027 Uiso 1 1 calc R U . . .
H17B H 0.609455 0.929216 0.552356 0.027 Uiso 1 1 calc R U . . .
C36 C 1.09094(18) 0.57319(19) 0.40465(17) 0.0244(5) Uani 1 1 d . . . . .
H36 H 1.156890 0.582322 0.420756 0.029 Uiso 1 1 calc R U . . .
C32 C 0.77419(19) 0.64376(18) 0.15879(16) 0.0227(4) Uani 1 1 d . . . . .
H32 H 0.727725 0.711574 0.153666 0.027 Uiso 1 1 calc R U . . .
C8 C 0.46602(18) 1.00424(16) 0.77738(16) 0.0207(4) Uani 1 1 d . . . . .
H8A H 0.392483 1.042029 0.764499 0.025 Uiso 1 1 calc R U . . .
H8B H 0.509796 1.055300 0.779386 0.025 Uiso 1 1 calc R U . . .
C31 C 0.77922(19) 0.34580(17) 0.42153(17) 0.0234(4) Uani 1 1 d . . . . .
H31 H 0.819143 0.274981 0.404439 0.028 Uiso 1 1 calc R U . . .
C16 C 0.48754(18) 0.84543(17) 0.99028(16) 0.0208(4) Uani 1 1 d . . . . .
C29 C 0.65425(18) 0.48818(17) 0.49023(16) 0.0207(4) Uani 1 1 d . . . . .
H29 H 0.590144 0.534287 0.530805 0.025 Uiso 1 1 calc R U . . .
C11 C 0.37936(19) 0.90890(17) 1.02493(16) 0.0223(4) Uani 1 1 d . . . . .
C7 C 0.44670(18) 0.88180(17) 0.65376(16) 0.0218(4) Uani 1 1 d . . . . .
H7A H 0.490140 0.831629 0.597671 0.026 Uiso 1 1 calc R U . . .
H7B H 0.397385 0.940248 0.626019 0.026 Uiso 1 1 calc R U . . .
C24 C 0.92226(19) 0.87955(19) 0.77063(18) 0.0269(5) Uani 1 1 d . . . . .
H24 H 0.911528 0.825745 0.814725 0.032 Uiso 1 1 calc R U . . .
C20 C 0.86324(19) 1.00047(18) 0.64578(18) 0.0272(5) Uani 1 1 d . . . . .
C25 C 0.84558(18) 0.92292(17) 0.71214(17) 0.0225(4) Uani 1 1 d . . . . .
C34 C 0.8862(2) 0.48643(19) 0.12017(17) 0.0274(5) Uani 1 1 d . . . . .
H34 H 0.932612 0.424133 0.084578 0.033 Uiso 1 1 calc R U . . .
C30 C 0.68007(19) 0.37974(18) 0.49025(17) 0.0253(5) Uani 1 1 d . . . . .
H30 H 0.638217 0.338211 0.529302 0.030 Uiso 1 1 calc R U . . .
C6 C 0.37366(19) 0.82743(19) 0.72737(17) 0.0252(5) Uani 1 1 d . . . . .
H6A H 0.346569 0.870273 0.790704 0.030 Uiso 1 1 calc R U . . .
H6B H 0.307460 0.827528 0.700401 0.030 Uiso 1 1 calc R U . . .
C33 C 0.8295(2) 0.5730(2) 0.07858(17) 0.0306(5) Uani 1 1 d . . . . .
H33 H 0.828370 0.582487 0.010050 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3626(2) 0.81836(19) 1.17410(17) 0.0283(5) Uani 1 1 d . . . . .
H13 H 0.320894 0.807230 1.237519 0.034 Uiso 1 1 calc R U . . .
O1 O 0.1813(3) 0.8209(3) 0.9349(2) 0.0513(9) Uani 0.8 1 d D . P A 1
C5 C 0.4254(2) 0.71690(19) 0.75170(17) 0.0261(5) Uani 1 1 d . . . . .
C10 C 0.2539(2) 1.0586(2) 0.9549(2) 0.0337(6) Uani 1 1 d . . . . .
H10A H 0.250892 1.116590 0.999672 0.051 Uiso 1 1 calc R U . . .
H10B H 0.190455 1.029821 0.980220 0.051 Uiso 1 1 calc R U . . .
H10C H 0.250485 1.083979 0.887954 0.051 Uiso 1 1 calc R U . . .
C23 C 1.0147(2) 0.9184(2) 0.7615(2) 0.0353(6) Uani 1 1 d . . . . .
H23 H 1.068385 0.890819 0.800276 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3136(2) 0.89537(19) 1.11653(17) 0.0280(5) Uani 1 1 d . . . . .
H12 H 0.238911 0.936813 1.138356 0.034 Uiso 1 1 calc R U . . .
N16 N 0.1260(3) 0.7272(2) 1.0671(2) 0.0582(7) Uani 1 1 d D U . . .
C19 C 0.7533(2) 1.1022(2) 0.5257(2) 0.0418(7) Uani 1 1 d . . . . .
H19A H 0.776976 1.065531 0.459982 0.063 Uiso 1 1 calc R U . . .
H19B H 0.797280 1.152129 0.528266 0.063 Uiso 1 1 calc R U . . .
H19C H 0.674032 1.139611 0.537121 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3623(2) 0.6450(2) 0.7610(2) 0.0390(6) Uani 1 1 d . . . . .
H4 H 0.286787 0.666542 0.754778 0.047 Uiso 1 1 calc R U . . .
C22 C 1.0302(2) 0.9977(2) 0.6962(2) 0.0409(7) Uani 1 1 d . . . . .
H22 H 1.093778 1.023358 0.692696 0.049 Uiso 1 1 calc R U . . .
B1 B 0.9117(2) 0.43930(19) 0.30204(17) 0.0195(5) Uani 1 1 d . . . . .
H1 H 0.962286 0.369646 0.275335 0.023 Uiso 1 1 calc R U . . .
C21 C 0.9561(2) 1.0396(2) 0.6370(2) 0.0374(6) Uani 1 1 d . . . . .
H21 H 0.967686 1.092689 0.592240 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5756(3) 0.5893(2) 0.7828(2) 0.0430(7) Uani 1 1 d . . . . .
H1A H 0.650507 0.569577 0.790921 0.052 Uiso 1 1 calc R U . . .
C3 C 0.4091(3) 0.5428(3) 0.7792(3) 0.0589(10) Uani 1 1 d . . . . .
H3 H 0.367061 0.492962 0.784090 0.071 Uiso 1 1 calc R U . . .
C2 C 0.5185(3) 0.5138(2) 0.7903(3) 0.0612(10) Uani 1 1 d . . . . .
H2 H 0.553186 0.443818 0.802734 0.073 Uiso 1 1 calc R U . . .
C40 C 0.1996(3) 0.7503(3) 0.9920(3) 0.0445(9) Uani 0.8 1 d D . P A 1
H40 H 0.274071 0.707501 0.981553 0.053 Uiso 0.8 1 calc R U P A 1
C39 C 0.0087(4) 0.7906(5) 1.0855(5) 0.094(2) Uani 0.8 1 d D . P A 1
H39A H 0.003757 0.853156 1.046271 0.141 Uiso 0.8 1 calc R U P A 1
H39B H -0.017939 0.811314 1.156627 0.141 Uiso 0.8 1 calc R U P A 1
H39C H -0.037447 0.749501 1.065730 0.141 Uiso 0.8 1 calc R U P A 1
C38 C 0.1557(7) 0.6405(5) 1.1285(4) 0.108(3) Uani 0.8 1 d D U P A 1
H38A H 0.232363 0.599617 1.100795 0.162 Uiso 0.8 1 calc R U P A 1
H38B H 0.104744 0.596391 1.130143 0.162 Uiso 0.8 1 calc R U P A 1
H38C H 0.150090 0.666491 1.196412 0.162 Uiso 0.8 1 calc R U P A 1
C39A C 0.0550(17) 0.7213(17) 1.1630(11) 0.0601(15) Uani 0.2 1 d D U P A 2
H39D H 0.100823 0.686596 1.209027 0.090 Uiso 0.2 1 calc R U P A 2
H39E H 0.002446 0.681321 1.155255 0.090 Uiso 0.2 1 calc R U P A 2
H39F H 0.013359 0.791856 1.189847 0.090 Uiso 0.2 1 calc R U P A 2
O1A O 0.1536(16) 0.8537(13) 0.9559(12) 0.0608(16) Uani 0.2 1 d D U P A 2
C40A C 0.0988(16) 0.8192(12) 1.0231(12) 0.0593(10) Uani 0.2 1 d D U P A 2
H40A H 0.025826 0.862447 1.049107 0.071 Uiso 0.2 1 calc R U P A 2
C38A C 0.2410(13) 0.6613(14) 1.0444(13) 0.0597(15) Uani 0.2 1 d D U P A 2
H38D H 0.254828 0.621034 0.981522 0.090 Uiso 0.2 1 calc R U P A 2
H38E H 0.252612 0.613521 1.098376 0.090 Uiso 0.2 1 calc R U P A 2
H38F H 0.292631 0.705389 1.038078 0.090 Uiso 0.2 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.9601(18) . ?
Fe1 N12 1.9843(18) . ?
Fe1 N10 1.9854(18) . ?
Fe1 C26 1.914(2) . ?
Fe1 C27 1.933(2) . ?
Fe1 C28 1.920(2) . ?
Mn1 Cl1 2.4086(7) . ?
Mn1 N4 2.2205(18) . ?
Mn1 N2 2.3993(18) . ?
Mn1 N6 2.1960(18) . ?
Mn1 N7 2.2334(19) . ?
Mn1 N1 2.283(2) . ?
N8 N9 1.363(2) . ?
N8 C35 1.336(3) . ?
N9 C37 1.339(3) . ?
N9 B1 1.542(3) . ?
N12 N13 1.359(2) . ?
N12 C29 1.340(3) . ?
N13 C31 1.345(3) . ?
N13 B1 1.541(3) . ?
N10 N11 1.366(2) . ?
N10 C32 1.335(3) . ?
N11 C34 1.346(3) . ?
N11 B1 1.540(3) . ?
N4 C9 1.320(3) . ?
N4 C16 1.394(3) . ?
N2 C17 1.488(3) . ?
N2 C8 1.486(3) . ?
N2 C7 1.487(3) . ?
N6 C18 1.318(3) . ?
N6 C25 1.395(3) . ?
N14 C27 1.153(3) . ?
N7 C26 1.154(3) . ?
N5 C18 1.359(3) . ?
N5 C20 1.391(3) . ?
N5 C19 1.455(3) . ?
N3 C9 1.357(3) . ?
N3 C11 1.388(3) . ?
N3 C10 1.461(3) . ?
N15 C28 1.154(3) . ?
N1 C5 1.345(3) . ?
N1 C1 1.347(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(3) . ?
C15 C16 1.393(3) . ?
C18 C17 1.495(3) . ?
C9 C8 1.495(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.403(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C36 H36 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.392(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.374(3) . ?
C16 C11 1.397(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C11 C12 1.392(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.531(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(3) . ?
C24 C23 1.387(3) . ?
C20 C25 1.398(3) . ?
C20 C21 1.395(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.376(3) . ?
C30 H30 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.509(3) . ?
C33 H33 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.384(3) . ?
O1 C40 1.222(5) . ?
C5 C4 1.391(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.402(4) . ?
C12 H12 0.9500 . ?
N16 C40 1.329(4) . ?
N16 C39 1.477(6) . ?
N16 C38 1.436(6) . ?
N16 C39A 1.443(13) . ?
N16 C40A 1.352(14) . ?
N16 C38A 1.464(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.376(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(4) . ?
B1 H1 1.0000 . ?
C21 H21 0.9500 . ?
C1 H1A 0.9500 . ?
C1 C2 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.384(5) . ?
C2 H2 0.9500 . ?
C40 H40 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
O1A C40A 1.196(15) . ?
C40A H40A 0.9500 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?

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 N12 89.79(7) . . ?
N8 Fe1 N10 87.74(7) . . ?
N12 Fe1 N10 87.99(7) . . ?
C26 Fe1 N8 89.30(8) . . ?
C26 Fe1 N12 90.64(8) . . ?
C26 Fe1 N10 176.75(8) . . ?
C26 Fe1 C27 89.94(9) . . ?
C26 Fe1 C28 88.15(9) . . ?
C27 Fe1 N8 178.79(8) . . ?
C27 Fe1 N12 91.15(8) . . ?
C27 Fe1 N10 93.04(8) . . ?
C28 Fe1 N8 94.00(8) . . ?
C28 Fe1 N12 176.00(8) . . ?
C28 Fe1 N10 93.41(9) . . ?
C28 Fe1 C27 85.04(9) . . ?
N4 Mn1 Cl1 97.89(5) . . ?
N4 Mn1 N2 74.73(6) . . ?
N4 Mn1 N7 155.71(7) . . ?
N4 Mn1 N1 85.92(7) . . ?
N2 Mn1 Cl1 168.41(5) . . ?
N6 Mn1 Cl1 99.52(5) . . ?
N6 Mn1 N4 100.78(7) . . ?
N6 Mn1 N2 73.63(7) . . ?
N6 Mn1 N7 84.28(7) . . ?
N6 Mn1 N1 156.79(7) . . ?
N7 Mn1 Cl1 104.73(5) . . ?
N7 Mn1 N2 84.16(6) . . ?
N7 Mn1 N1 81.05(7) . . ?
N1 Mn1 Cl1 101.54(5) . . ?
N1 Mn1 N2 87.02(7) . . ?
N9 N8 Fe1 119.66(13) . . ?
C35 N8 Fe1 133.41(15) . . ?
C35 N8 N9 106.94(17) . . ?
N8 N9 B1 119.03(16) . . ?
C37 N9 N8 109.18(18) . . ?
C37 N9 B1 131.77(18) . . ?
N13 N12 Fe1 119.55(13) . . ?
C29 N12 Fe1 133.44(15) . . ?
C29 N12 N13 106.98(17) . . ?
N12 N13 B1 118.73(17) . . ?
C31 N13 N12 109.32(17) . . ?
C31 N13 B1 131.94(18) . . ?
N11 N10 Fe1 118.87(13) . . ?
C32 N10 Fe1 134.19(15) . . ?
C32 N10 N11 106.83(17) . . ?
N10 N11 B1 119.22(17) . . ?
C34 N11 N10 109.23(18) . . ?
C34 N11 B1 131.37(19) . . ?
C9 N4 Mn1 115.45(14) . . ?
C9 N4 C16 105.61(18) . . ?
C16 N4 Mn1 132.94(14) . . ?
C17 N2 Mn1 106.82(12) . . ?
C8 N2 Mn1 107.82(12) . . ?
C8 N2 C17 108.97(17) . . ?
C8 N2 C7 111.71(17) . . ?
C7 N2 Mn1 111.88(12) . . ?
C7 N2 C17 109.48(16) . . ?
C18 N6 Mn1 115.47(15) . . ?
C18 N6 C25 106.12(18) . . ?
C25 N6 Mn1 137.36(15) . . ?
C26 N7 Mn1 169.10(17) . . ?
C18 N5 C20 107.02(19) . . ?
C18 N5 C19 127.0(2) . . ?
C20 N5 C19 126.0(2) . . ?
C9 N3 C11 106.70(18) . . ?
C9 N3 C10 128.6(2) . . ?
C11 N3 C10 124.73(19) . . ?
C5 N1 Mn1 130.12(16) . . ?
C5 N1 C1 118.2(2) . . ?
C1 N1 Mn1 111.69(17) . . ?
N7 C26 Fe1 176.35(19) . . ?
N9 C37 H37 125.5 . . ?
N9 C37 C36 108.98(19) . . ?
C36 C37 H37 125.5 . . ?
N8 C35 H35 124.9 . . ?
N8 C35 C36 110.2(2) . . ?
C36 C35 H35 124.9 . . ?
C14 C15 H15 121.4 . . ?
C14 C15 C16 117.1(2) . . ?
C16 C15 H15 121.4 . . ?
N6 C18 N5 112.4(2) . . ?
N6 C18 C17 123.03(19) . . ?
N5 C18 C17 124.5(2) . . ?
N4 C9 N3 112.84(19) . . ?
N4 C9 C8 120.78(19) . . ?
N3 C9 C8 126.38(19) . . ?
C15 C14 H14 119.2 . . ?
C15 C14 C13 121.6(2) . . ?
C13 C14 H14 119.2 . . ?
N14 C27 Fe1 178.2(2) . . ?
N15 C28 Fe1 176.72(19) . . ?
N2 C17 C18 109.30(17) . . ?
N2 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C37 C36 C35 104.67(19) . . ?
C37 C36 H36 127.7 . . ?
C35 C36 H36 127.7 . . ?
N10 C32 H32 124.9 . . ?
N10 C32 C33 110.2(2) . . ?
C33 C32 H32 124.9 . . ?
N2 C8 C9 109.25(17) . . ?
N2 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N13 C31 H31 125.6 . . ?
N13 C31 C30 108.8(2) . . ?
C30 C31 H31 125.6 . . ?
N4 C16 C11 108.88(19) . . ?
C15 C16 N4 130.2(2) . . ?
C15 C16 C11 120.9(2) . . ?
N12 C29 H29 125.1 . . ?
N12 C29 C30 109.90(19) . . ?
C30 C29 H29 125.1 . . ?
N3 C11 C16 105.96(19) . . ?
N3 C11 C12 131.8(2) . . ?
C12 C11 C16 122.2(2) . . ?
N2 C7 H7A 108.5 . . ?
N2 C7 H7B 108.5 . . ?
N2 C7 C6 115.18(17) . . ?
H7A C7 H7B 107.5 . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.2(2) . . ?
N5 C20 C25 105.8(2) . . ?
N5 C20 C21 132.5(2) . . ?
C21 C20 C25 121.6(2) . . ?
N6 C25 C24 130.2(2) . . ?
N6 C25 C20 108.7(2) . . ?
C20 C25 C24 121.1(2) . . ?
N11 C34 H34 125.6 . . ?
N11 C34 C33 108.7(2) . . ?
C33 C34 H34 125.6 . . ?
C31 C30 C29 105.0(2) . . ?
C31 C30 H30 127.5 . . ?
C29 C30 H30 127.5 . . ?
C7 C6 H6A 107.9 . . ?
C7 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C5 C6 C7 117.79(19) . . ?
C5 C6 H6A 107.9 . . ?
C5 C6 H6B 107.9 . . ?
C32 C33 H33 127.5 . . ?
C34 C33 C32 105.0(2) . . ?
C34 C33 H33 127.5 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 H13 119.2 . . ?
N1 C5 C6 119.9(2) . . ?
N1 C5 C4 121.1(2) . . ?
C4 C5 C6 119.1(2) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C11 C12 H12 121.8 . . ?
C13 C12 C11 116.5(2) . . ?
C13 C12 H12 121.8 . . ?
C40 N16 C39 118.7(4) . . ?
C40 N16 C38 122.3(4) . . ?
C38 N16 C39 119.0(4) . . ?
C39A N16 C38A 119.1(12) . . ?
C40A N16 C39A 115.0(12) . . ?
C40A N16 C38A 120.4(10) . . ?
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 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C23 C22 H22 119.0 . . ?
C21 C22 C23 122.0(2) . . ?
C21 C22 H22 119.0 . . ?
N9 B1 H1 112.1 . . ?
N13 B1 N9 107.26(17) . . ?
N13 B1 H1 112.1 . . ?
N11 B1 N9 106.15(17) . . ?
N11 B1 N13 106.85(17) . . ?
N11 B1 H1 112.1 . . ?
C20 C21 H21 121.6 . . ?
C22 C21 C20 116.9(3) . . ?
C22 C21 H21 121.6 . . ?
N1 C1 H1A 118.3 . . ?
N1 C1 C2 123.5(3) . . ?
C2 C1 H1A 118.3 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C1 C2 C3 118.2(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
O1 C40 N16 126.7(4) . . ?
O1 C40 H40 116.7 . . ?
N16 C40 H40 116.7 . . ?
N16 C39 H39A 109.5 . . ?
N16 C39 H39B 109.5 . . ?
N16 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N16 C38 H38A 109.5 . . ?
N16 C38 H38B 109.5 . . ?
N16 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N16 C39A H39D 109.5 . . ?
N16 C39A H39E 109.5 . . ?
N16 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
N16 C40A H40A 115.4 . . ?
O1A C40A N16 129.1(18) . . ?
O1A C40A H40A 115.4 . . ?
N16 C38A H38D 109.5 . . ?
N16 C38A H38E 109.5 . . ?
N16 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?

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 C37 -179.99(14) . . . . ?
Fe1 N8 N9 B1 1.4(2) . . . . ?
Fe1 N8 C35 C36 -179.69(15) . . . . ?
Fe1 N12 N13 C31 178.61(14) . . . . ?
Fe1 N12 N13 B1 -2.4(2) . . . . ?
Fe1 N12 C29 C30 -178.44(16) . . . . ?
Fe1 N10 N11 C34 -176.45(15) . . . . ?
Fe1 N10 N11 B1 -0.9(2) . . . . ?
Fe1 N10 C32 C33 175.96(17) . . . . ?
Mn1 N4 C9 N3 156.70(15) . . . . ?
Mn1 N4 C9 C8 -22.6(3) . . . . ?
Mn1 N4 C16 C15 29.8(4) . . . . ?
Mn1 N4 C16 C11 -150.34(16) . . . . ?
Mn1 N2 C17 C18 -33.92(19) . . . . ?
Mn1 N2 C8 C9 -33.4(2) . . . . ?
Mn1 N2 C7 C6 59.3(2) . . . . ?
Mn1 N6 C18 N5 -170.45(14) . . . . ?
Mn1 N6 C18 C17 6.9(3) . . . . ?
Mn1 N6 C25 C24 -15.0(4) . . . . ?
Mn1 N6 C25 C20 167.84(16) . . . . ?
Mn1 N1 C5 C6 3.5(3) . . . . ?
Mn1 N1 C5 C4 -176.08(19) . . . . ?
Mn1 N1 C1 C2 178.0(3) . . . . ?
N8 N9 C37 C36 -0.4(2) . . . . ?
N8 N9 B1 N13 -57.5(2) . . . . ?
N8 N9 B1 N11 56.4(2) . . . . ?
N8 C35 C36 C37 -0.4(3) . . . . ?
N9 N8 C35 C36 0.2(2) . . . . ?
N9 C37 C36 C35 0.5(2) . . . . ?
N12 N13 C31 C30 0.0(2) . . . . ?
N12 N13 B1 N9 57.7(2) . . . . ?
N12 N13 B1 N11 -55.8(2) . . . . ?
N12 C29 C30 C31 0.4(3) . . . . ?
N13 N12 C29 C30 -0.4(2) . . . . ?
N13 C31 C30 C29 -0.3(3) . . . . ?
N10 N11 C34 C33 -0.5(3) . . . . ?
N10 N11 B1 N9 -56.4(2) . . . . ?
N10 N11 B1 N13 57.8(2) . . . . ?
N10 C32 C33 C34 -0.1(3) . . . . ?
N11 N10 C32 C33 -0.2(2) . . . . ?
N11 C34 C33 C32 0.3(3) . . . . ?
N4 C9 C8 N2 39.6(3) . . . . ?
N4 C16 C11 N3 -0.4(2) . . . . ?
N4 C16 C11 C12 177.7(2) . . . . ?
N2 C7 C6 C5 -79.1(3) . . . . ?
N6 C18 C17 N2 20.9(3) . . . . ?
N5 C18 C17 N2 -162.1(2) . . . . ?
N5 C20 C25 N6 -1.1(2) . . . . ?
N5 C20 C25 C24 -178.5(2) . . . . ?
N5 C20 C21 C22 176.4(2) . . . . ?
N3 C9 C8 N2 -139.5(2) . . . . ?
N3 C11 C12 C13 -179.7(2) . . . . ?
N1 C5 C4 C3 -3.0(4) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
C37 N9 B1 N13 124.3(2) . . . . ?
C37 N9 B1 N11 -121.8(2) . . . . ?
C35 N8 N9 C37 0.1(2) . . . . ?
C35 N8 N9 B1 -178.46(17) . . . . ?
C15 C14 C13 C12 -1.6(4) . . . . ?
C15 C16 C11 N3 179.5(2) . . . . ?
C15 C16 C11 C12 -2.4(3) . . . . ?
C18 N6 C25 C24 177.9(2) . . . . ?
C18 N6 C25 C20 0.8(2) . . . . ?
C18 N5 C20 C25 1.0(2) . . . . ?
C18 N5 C20 C21 -175.3(3) . . . . ?
C9 N4 C16 C15 -179.8(2) . . . . ?
C9 N4 C16 C11 0.1(2) . . . . ?
C9 N3 C11 C16 0.6(2) . . . . ?
C9 N3 C11 C12 -177.2(2) . . . . ?
C14 C15 C16 N4 179.8(2) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C14 C13 C12 C11 -0.8(4) . . . . ?
C17 N2 C8 C9 -149.02(18) . . . . ?
C17 N2 C7 C6 177.53(18) . . . . ?
C32 N10 N11 C34 0.4(2) . . . . ?
C32 N10 N11 B1 175.96(18) . . . . ?
C8 N2 C17 C18 82.3(2) . . . . ?
C8 N2 C7 C6 -61.7(2) . . . . ?
C31 N13 B1 N9 -123.6(2) . . . . ?
C31 N13 B1 N11 122.9(2) . . . . ?
C16 N4 C9 N3 0.3(2) . . . . ?
C16 N4 C9 C8 -178.95(19) . . . . ?
C16 C15 C14 C13 2.0(3) . . . . ?
C16 C11 C12 C13 2.8(3) . . . . ?
C29 N12 N13 C31 0.3(2) . . . . ?
C29 N12 N13 B1 179.28(18) . . . . ?
C11 N3 C9 N4 -0.5(3) . . . . ?
C11 N3 C9 C8 178.6(2) . . . . ?
C7 N2 C17 C18 -155.25(17) . . . . ?
C7 N2 C8 C9 89.9(2) . . . . ?
C7 C6 C5 N1 40.4(3) . . . . ?
C7 C6 C5 C4 -140.0(2) . . . . ?
C24 C23 C22 C21 -1.1(4) . . . . ?
C20 N5 C18 N6 -0.6(3) . . . . ?
C20 N5 C18 C17 -177.9(2) . . . . ?
C25 N6 C18 N5 -0.1(2) . . . . ?
C25 N6 C18 C17 177.21(19) . . . . ?
C25 C24 C23 C22 -0.1(4) . . . . ?
C25 C20 C21 C22 0.5(4) . . . . ?
C34 N11 B1 N9 118.0(2) . . . . ?
C34 N11 B1 N13 -127.8(2) . . . . ?
C6 C5 C4 C3 177.4(3) . . . . ?
C5 N1 C1 C2 -1.0(5) . . . . ?
C5 C4 C3 C2 1.5(5) . . . . ?
C10 N3 C9 N4 179.7(2) . . . . ?
C10 N3 C9 C8 -1.1(4) . . . . ?
C10 N3 C11 C16 -179.7(2) . . . . ?
C10 N3 C11 C12 2.5(4) . . . . ?
C23 C24 C25 N6 -175.4(2) . . . . ?
C23 C24 C25 C20 1.4(3) . . . . ?
C23 C22 C21 C20 0.9(4) . . . . ?
C19 N5 C18 N6 178.1(2) . . . . ?
C19 N5 C18 C17 0.8(4) . . . . ?
C19 N5 C20 C25 -177.7(2) . . . . ?
C19 N5 C20 C21 6.0(4) . . . . ?
C4 C3 C2 C1 0.2(6) . . . . ?
B1 N9 C37 C36 178.0(2) . . . . ?
B1 N13 C31 C30 -178.8(2) . . . . ?
B1 N11 C34 C33 -175.3(2) . . . . ?
C21 C20 C25 N6 175.7(2) . . . . ?
C21 C20 C25 C24 -1.7(3) . . . . ?
C1 N1 C5 C6 -177.7(2) . . . . ?
C1 N1 C5 C4 2.7(4) . . . . ?
C39 N16 C40 O1 0.8(7) . . . . ?
C38 N16 C40 O1 178.4(5) . . . . ?
C39A N16 C40A O1A 163(2) . . . . ?
C38A N16 C40A O1A 10(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex3
_database_code_depnum_ccdc_archive 'CCDC 2129392'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IISER Kolkata
India
;
_audit_update_record             
;
2022-03-16 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        CuL1
_chemical_formula_moiety         'C36 H34 B Cu Fe N15, Cl O4, 2[CH4O]'
_chemical_formula_sum            'C38 H42 B Cl Cu Fe N15 O6'
_chemical_formula_weight         970.51
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.941(5)
_cell_length_b                   13.510(6)
_cell_length_c                   13.967(6)
_cell_angle_alpha                71.814(9)
_cell_angle_beta                 69.341(9)
_cell_angle_gamma                86.686(9)
_cell_volume                     2167.1(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7110
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.048
_cell_measurement_theta_min      2.189
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4697
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1528 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.6299.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.470
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0745
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20815
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.189
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5601
_reflns_number_total             7670
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       '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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         7670
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.059
_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)+(0.0613P)²+1.5688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1440
_refine_special_details          
'SQUEEZE,PART function to adjust ClO4 disorder and occupancy of Cu centers'
_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. Restrained distances
 Cl1-O3 \\sim Cl1A-O3A
 with sigma of 0.02
 O3-O1 \\sim O3A-O1A
 with sigma of 0.04
 Cl1-O4 \\sim Cl1A-O4A
 with sigma of 0.02
 O4-O2 \\sim O4A-O2A
 with sigma of 0.04
 Cl1-O2 \\sim Cl1A-O2A
 with sigma of 0.02
 Cl1-O1 \\sim Cl1A-O1A
 with sigma of 0.02
 O4-O1 \\sim O4A-O1A
 with sigma of 0.04
 O2-O1 \\sim O2A-O1A
 with sigma of 0.04
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 O3-O2 \\sim O3A-O2A
 with sigma of 0.04
3. Rigid bond restraints
 C19, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O2 \\sim O4 \\sim Cl1 \\sim O1 \\sim O3: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O4A \\sim O3A \\sim O2A \\sim O1A \\sim Cl1A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(Cu1A)=1-FVAR(1)
 Sof(Cu1)=FVAR(1)
 Fixed Sof: Cl1(0.65) O3(0.65) O4(0.65) O2(0.65) O1(0.65) O2A(0.35) Cl1A(0.35)
 O3A(0.35) O4A(0.35) O1A(0.35)
6.a Ternary CH refined with riding coordinates:
 B1(H1A)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C16(H16A,H16B), C7(H7A,H7B)
6.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C34(H34), C28(H28), C36(H36), C31(H31), C2(H2), C1(H1), C35(H35),
 C32(H32), C4(H4), C22(H22), C30(H30), C29(H29), C3(H3), C20(H20), C21(H21),
 C33(H33), C14(H14), C11(H11), C12(H12), C13(H13)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.53198(4) 0.72716(4) 0.24942(4) 0.0247(2) Uani 0.922(2) 1 d . . P A 1
Cu1A Cu 0.4637(7) 0.7329(6) 0.3130(7) 0.049(3) Uiso 0.078(2) 1 d . . P A 2
Fe1 Fe 0.26162(4) 0.46038(5) 0.28285(5) 0.02777(17) Uani 1 1 d . . . . .
Cl1 Cl 0.1777(6) -0.1159(5) 0.8008(6) 0.071(2) Uani 0.65 1 d D U P B 1
N12 N 0.1482(2) 0.5442(3) 0.3525(3) 0.0285(8) Uani 1 1 d . . . . .
N1 N 0.6743(3) 0.7090(3) 0.1325(3) 0.0297(8) Uani 1 1 d . . . . .
N8 N 0.2533(3) 0.5462(3) 0.1438(3) 0.0327(8) Uani 1 1 d . . . . .
N6 N 0.4924(3) 0.7029(3) 0.4065(3) 0.0331(8) Uani 1 1 d . . . . .
N7 N 0.4415(3) 0.6119(3) 0.2595(3) 0.0311(8) Uani 1 1 d . . . . .
N13 N 0.0573(3) 0.5679(3) 0.3233(3) 0.0324(8) Uani 1 1 d . . . . .
N10 N 0.1427(3) 0.3667(3) 0.2938(3) 0.0323(8) Uani 1 1 d . . . . .
N11 N 0.1523(3) 0.5709(3) 0.1345(3) 0.0353(8) Uani 1 1 d . . . . .
N15 N 0.2707(3) 0.3178(3) 0.5015(3) 0.0358(8) Uani 1 1 d . . . . .
N4 N 0.4544(3) 0.8549(3) 0.1717(3) 0.0382(9) Uani 1 1 d . . . . .
N9 N 0.0520(3) 0.4080(3) 0.2724(3) 0.0354(9) Uani 1 1 d . . . . .
N5 N 0.4828(3) 0.7740(3) 0.5333(3) 0.0390(9) Uani 1 1 d . . . . .
N2 N 0.6316(3) 0.8492(3) 0.2377(3) 0.0366(9) Uani 1 1 d . . . . .
C23 C 0.3688(3) 0.5426(3) 0.5321(3) 0.0313(9) Uani 1 1 d . . . . .
H23 H 0.375469 0.509985 0.479173 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3756(3) 0.5520(3) 0.2694(3) 0.0267(9) Uani 1 1 d . . . . .
C24 C 0.4241(3) 0.6375(3) 0.5042(3) 0.0291(9) Uani 1 1 d . U . . .
C5 C 0.7654(3) 0.7566(3) 0.1278(3) 0.0319(9) Uani 1 1 d . . . . .
N3 N 0.4509(4) 1.0291(3) 0.1259(3) 0.0472(10) Uani 1 1 d . . . . .
C27 C 0.2692(3) 0.3722(3) 0.4197(4) 0.0304(10) Uani 1 1 d . . . . .
O3 O 0.1363(10) -0.2142(7) 0.8138(7) 0.063(3) Uani 0.65 1 d D U P B 1
C19 C 0.4174(3) 0.6816(3) 0.5850(3) 0.0338(9) Uani 1 1 d . U . . .
C34 C 0.1385(3) 0.5918(3) 0.4266(3) 0.0330(10) Uani 1 1 d . . . . .
H34 H 0.190403 0.588964 0.461381 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1285(3) 0.2625(4) 0.3206(3) 0.0377(11) Uani 1 1 d . . . . .
H28 H 0.179250 0.213607 0.339544 0.045 Uiso 1 1 calc R U . . .
C36 C -0.0069(3) 0.6285(3) 0.3793(3) 0.0366(10) Uani 1 1 d . . . . .
H36 H -0.074898 0.654779 0.373742 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5245(3) 0.7831(3) 0.4284(3) 0.0342(10) Uani 1 1 d . . . . .
C31 C 0.3298(3) 0.5974(4) 0.0474(3) 0.0386(11) Uani 1 1 d . . . . .
H31 H 0.407546 0.595031 0.030543 0.046 Uiso 1 1 calc R U . . .
N14 N 0.4461(3) 0.3397(3) 0.1650(3) 0.0513(11) Uani 1 1 d . . . . .
C2 C 0.7815(3) 0.6516(3) -0.0164(3) 0.0370(10) Uani 1 1 d . . . . .
H2 H 0.785674 0.615345 -0.065892 0.044 Uiso 1 1 calc R U . . .
C1 C 0.6818(3) 0.6578(3) 0.0615(3) 0.0297(9) Uani 1 1 d . . . . .
H1 H 0.616856 0.625080 0.065193 0.036 Uiso 1 1 calc R U . . .
C35 C 0.0426(3) 0.6456(3) 0.4453(3) 0.0362(10) Uani 1 1 d . . . . .
H35 H 0.016776 0.685636 0.493362 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2792(4) 0.6537(4) -0.0233(3) 0.0442(12) Uani 1 1 d . . . . .
H32 H 0.313867 0.695546 -0.096047 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8675(3) 0.7533(4) 0.0515(3) 0.0413(11) Uani 1 1 d . . . . .
H4 H 0.931164 0.787380 0.048647 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3041(3) 0.4962(4) 0.6377(4) 0.0401(11) Uani 1 1 d . . . . .
H22 H 0.264887 0.431415 0.657329 0.048 Uiso 1 1 calc R U . . .
C26 C 0.3760(3) 0.3834(3) 0.2111(3) 0.0359(10) Uani 1 1 d . . . . .
C30 C -0.0182(4) 0.3303(4) 0.2856(4) 0.0431(12) Uani 1 1 d . . . . .
H30 H -0.087377 0.338720 0.275409 0.052 Uiso 1 1 calc R U . . .
C29 C 0.0279(4) 0.2374(4) 0.3161(4) 0.0445(12) Uani 1 1 d . . . . .
H29 H -0.002536 0.169583 0.331263 0.053 Uiso 1 1 calc R U . . .
C6 C 0.7454(3) 0.8091(3) 0.2125(3) 0.0367(10) Uani 1 1 d . . . . .
H6A H 0.752392 0.758823 0.278440 0.044 Uiso 1 1 calc R U . . .
H6B H 0.801137 0.867761 0.186199 0.044 Uiso 1 1 calc R U . . .
C3 C 0.8763(3) 0.7003(4) -0.0203(3) 0.0425(11) Uani 1 1 d . . . . .
H3 H 0.946237 0.696665 -0.072294 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3531(4) 0.6346(4) 0.6930(3) 0.0426(11) Uani 1 1 d . . . . .
H20 H 0.349722 0.664544 0.747058 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5104(4) 0.9438(3) 0.1479(3) 0.0395(11) Uani 1 1 d . . . . .
C21 C 0.2946(4) 0.5424(4) 0.7173(4) 0.0427(11) Uani 1 1 d . . . . .
H21 H 0.246938 0.509637 0.789230 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3498(4) 0.8836(4) 0.1633(4) 0.0422(11) Uani 1 1 d . . . . .
C33 C 0.1665(4) 0.6358(4) 0.0353(4) 0.0424(11) Uani 1 1 d . . . . .
H33 H 0.109053 0.664593 0.009536 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5923(4) 0.8738(3) 0.3417(3) 0.0400(11) Uani 1 1 d . . . . .
H16A H 0.656508 0.889345 0.358617 0.048 Uiso 1 1 calc R U . . .
H16B H 0.547675 0.935984 0.335526 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6262(4) 0.9433(3) 0.1468(3) 0.0393(11) Uani 1 1 d . . . . .
H7A H 0.645448 1.008014 0.157419 0.047 Uiso 1 1 calc R U . . .
H7B H 0.678796 0.938862 0.077082 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3464(4) 0.9923(4) 0.1381(4) 0.0479(12) Uani 1 1 d . . . . .
C14 C 0.2584(4) 0.8225(4) 0.1781(4) 0.0530(13) Uani 1 1 d . . . . .
H14 H 0.259619 0.748722 0.195461 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2517(5) 1.0445(5) 0.1297(4) 0.0661(16) Uani 1 1 d . . . . .
H11 H 0.249086 1.117998 0.115032 0.079 Uiso 1 1 calc R U . . .
C18 C 0.4996(4) 0.8469(4) 0.5856(4) 0.0527(13) Uani 1 1 d . . . . .
H18A H 0.428585 0.873765 0.619093 0.079 Uiso 1 1 calc R U . . .
H18B H 0.550770 0.905038 0.531770 0.079 Uiso 1 1 calc R U . . .
H18C H 0.530848 0.810757 0.640899 0.079 Uiso 1 1 calc R U . . .
O4 O 0.2756(6) -0.0884(6) 0.7612(6) 0.068(2) Uani 0.65 1 d D U P B 1
C12 C 0.1630(5) 0.9836(5) 0.1437(5) 0.0693(17) Uani 1 1 d . . . . .
H12 H 0.097382 1.016025 0.138024 0.083 Uiso 1 1 calc R U . . .
B1 B 0.0474(4) 0.5279(4) 0.2357(4) 0.0385(12) Uani 1 1 d . . . . .
H1A H -0.021699 0.549864 0.220211 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4832(6) 1.1377(4) 0.1054(5) 0.0723(19) Uani 1 1 d . . . . .
H9A H 0.432834 1.163351 0.162486 0.108 Uiso 1 1 calc R U . . .
H9B H 0.479613 1.180300 0.035707 0.108 Uiso 1 1 calc R U . . .
H9C H 0.558995 1.142363 0.104241 0.108 Uiso 1 1 calc R U . . .
C13 C 0.1663(4) 0.8741(5) 0.1663(5) 0.0715(18) Uani 1 1 d . . . . .
H13 H 0.103642 0.835228 0.173533 0.086 Uiso 1 1 calc R U . . .
O2 O 0.1159(5) -0.0928(6) 0.9081(6) 0.090(2) Uani 0.65 1 d D U P B 1
O1 O 0.1086(6) -0.0383(6) 0.7301(6) 0.100(2) Uani 0.65 1 d D U P B 1
O2A O 0.2038(8) -0.1122(9) 0.6758(8) 0.068(3) Uani 0.35 1 d D U P C 2
Cl1A Cl 0.1548(10) -0.1098(9) 0.7978(7) 0.0388(18) Uani 0.35 1 d D U P C 2
O3A O 0.1109(19) -0.2087(13) 0.8566(14) 0.082(7) Uani 0.35 1 d D U P C 2
O4A O 0.1449(9) -0.0263(9) 0.8033(12) 0.072(3) Uani 0.35 1 d D U P C 2
O1A O 0.2920(9) -0.1373(8) 0.8028(9) 0.036(3) Uani 0.35 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.048(3) . ?
Cu1 N6 1.990(3) . ?
Cu1 N7 1.943(3) . ?
Cu1 N4 2.136(4) . ?
Cu1 N2 2.082(3) . ?
Cu1A N6 1.414(9) . ?
Cu1A N7 2.070(9) . ?
Cu1A N4 2.178(9) . ?
Cu1A N2 2.459(9) . ?
Cu1A C24 2.453(10) . ?
Cu1A C17 2.305(9) . ?
Fe1 N12 1.968(3) . ?
Fe1 N8 1.963(4) . ?
Fe1 N10 1.983(3) . ?
Fe1 C25 1.901(4) . ?
Fe1 C27 1.944(5) . ?
Fe1 C26 1.924(4) . ?
Cl1 O3 1.395(8) . ?
Cl1 O4 1.217(9) . ?
Cl1 O2 1.550(9) . ?
Cl1 O1 1.656(10) . ?
N12 N13 1.366(4) . ?
N12 C34 1.348(5) . ?
N1 C5 1.348(5) . ?
N1 C1 1.351(5) . ?
N8 N11 1.371(5) . ?
N8 C31 1.352(5) . ?
N6 C24 1.382(5) . ?
N6 C17 1.338(5) . ?
N7 C25 1.153(5) . ?
N13 C36 1.355(5) . ?
N13 B1 1.529(6) . ?
N10 N9 1.359(5) . ?
N10 C28 1.345(5) . ?
N11 C33 1.342(6) . ?
N11 B1 1.550(5) . ?
N15 C27 1.156(5) . ?
N4 C8 1.327(5) . ?
N4 C15 1.422(6) . ?
N9 C30 1.354(5) . ?
N9 B1 1.543(7) . ?
N5 C19 1.387(5) . ?
N5 C17 1.338(5) . ?
N5 C18 1.462(5) . ?
N2 C6 1.499(5) . ?
N2 C16 1.497(5) . ?
N2 C7 1.509(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C23 C22 1.371(6) . ?
C24 C19 1.408(6) . ?
C5 C4 1.384(6) . ?
C5 C6 1.501(6) . ?
N3 C8 1.363(6) . ?
N3 C10 1.402(6) . ?
N3 C9 1.461(6) . ?
C19 C20 1.396(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.371(6) . ?
C17 C16 1.479(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(6) . ?
N14 C26 1.162(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.381(5) . ?
C2 C3 1.401(6) . ?
C1 H1 0.9500 . ?
C35 H35 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.374(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.403(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.368(7) . ?
C29 H29 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.379(6) . ?
C8 C7 1.493(6) . ?
C21 H21 0.9500 . ?
C15 C10 1.402(6) . ?
C15 C14 1.399(7) . ?
C33 H33 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 C11 1.401(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.414(8) . ?
B1 H1A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13 0.9500 . ?
O2A Cl1A 1.605(13) . ?
Cl1A O3A 1.363(13) . ?
Cl1A O4A 1.151(13) . ?
Cl1A O1A 1.814(16) . ?

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
N1 Cu1 N4 106.24(14) . . ?
N1 Cu1 N2 80.30(14) . . ?
N6 Cu1 N1 132.51(14) . . ?
N6 Cu1 N4 114.37(14) . . ?
N6 Cu1 N2 82.53(13) . . ?
N7 Cu1 N1 98.73(13) . . ?
N7 Cu1 N6 97.81(14) . . ?
N7 Cu1 N4 99.57(14) . . ?
N7 Cu1 N2 178.91(15) . . ?
N2 Cu1 N4 81.21(14) . . ?
N6 Cu1A N7 115.3(5) . . ?
N6 Cu1A N4 149.2(5) . . ?
N6 Cu1A N2 83.2(4) . . ?
N6 Cu1A C24 28.3(3) . . ?
N6 Cu1A C17 32.1(3) . . ?
N7 Cu1A N4 94.4(4) . . ?
N7 Cu1A N2 125.2(5) . . ?
N7 Cu1A C24 99.9(3) . . ?
N7 Cu1A C17 146.5(4) . . ?
N4 Cu1A N2 72.3(3) . . ?
N4 Cu1A C24 158.3(5) . . ?
N4 Cu1A C17 117.2(4) . . ?
C24 Cu1A N2 111.3(3) . . ?
C17 Cu1A N2 61.0(2) . . ?
C17 Cu1A C24 54.1(2) . . ?
N12 Fe1 N10 89.37(14) . . ?
N8 Fe1 N12 88.37(14) . . ?
N8 Fe1 N10 87.41(14) . . ?
C25 Fe1 N12 90.63(15) . . ?
C25 Fe1 N8 91.35(15) . . ?
C25 Fe1 N10 178.76(16) . . ?
C25 Fe1 C27 89.81(16) . . ?
C25 Fe1 C26 87.55(16) . . ?
C27 Fe1 N12 92.52(15) . . ?
C27 Fe1 N8 178.53(15) . . ?
C27 Fe1 N10 91.44(15) . . ?
C26 Fe1 N12 177.73(15) . . ?
C26 Fe1 N8 90.32(17) . . ?
C26 Fe1 N10 92.42(15) . . ?
C26 Fe1 C27 88.83(18) . . ?
O3 Cl1 O2 106.1(6) . . ?
O3 Cl1 O1 101.5(8) . . ?
O4 Cl1 O3 123.9(9) . . ?
O4 Cl1 O2 114.2(7) . . ?
O4 Cl1 O1 110.4(6) . . ?
O2 Cl1 O1 96.8(6) . . ?
N13 N12 Fe1 120.1(2) . . ?
C34 N12 Fe1 133.9(3) . . ?
C34 N12 N13 106.0(3) . . ?
C5 N1 Cu1 114.1(3) . . ?
C5 N1 C1 120.0(3) . . ?
C1 N1 Cu1 125.9(3) . . ?
N11 N8 Fe1 119.9(2) . . ?
C31 N8 Fe1 133.9(3) . . ?
C31 N8 N11 106.1(4) . . ?
C24 N6 Cu1 139.9(3) . . ?
C24 N6 Cu1A 122.6(5) . . ?
C17 N6 Cu1 113.0(3) . . ?
C17 N6 Cu1A 113.8(4) . . ?
C17 N6 C24 105.7(3) . . ?
C25 N7 Cu1 170.4(3) . . ?
C25 N7 Cu1A 142.3(4) . . ?
N12 N13 B1 118.2(3) . . ?
C36 N13 N12 109.5(3) . . ?
C36 N13 B1 132.3(4) . . ?
N9 N10 Fe1 119.7(3) . . ?
C28 N10 Fe1 133.5(3) . . ?
C28 N10 N9 106.9(3) . . ?
N8 N11 B1 118.0(4) . . ?
C33 N11 N8 109.7(3) . . ?
C33 N11 B1 132.2(4) . . ?
C8 N4 Cu1 109.9(3) . . ?
C8 N4 Cu1A 114.7(4) . . ?
C8 N4 C15 105.6(4) . . ?
C15 N4 Cu1 141.1(3) . . ?
C15 N4 Cu1A 120.1(4) . . ?
N10 N9 B1 118.3(3) . . ?
C30 N9 N10 109.6(4) . . ?
C30 N9 B1 132.1(4) . . ?
C19 N5 C18 125.4(4) . . ?
C17 N5 C19 106.9(3) . . ?
C17 N5 C18 127.6(4) . . ?
C6 N2 Cu1 104.2(2) . . ?
C6 N2 Cu1A 122.4(3) . . ?
C6 N2 C7 111.0(3) . . ?
C16 N2 Cu1 109.7(2) . . ?
C16 N2 Cu1A 86.7(3) . . ?
C16 N2 C6 112.5(3) . . ?
C16 N2 C7 110.4(3) . . ?
C7 N2 Cu1 108.8(2) . . ?
C7 N2 Cu1A 111.3(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(4) . . ?
N7 C25 Fe1 176.4(4) . . ?
N6 C24 Cu1A 29.0(3) . . ?
N6 C24 C19 108.4(3) . . ?
C23 C24 Cu1A 110.4(3) . . ?
C23 C24 N6 132.1(4) . . ?
C23 C24 C19 119.5(4) . . ?
C19 C24 Cu1A 126.1(4) . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 114.3(4) . . ?
C4 C5 C6 124.8(4) . . ?
C8 N3 C10 107.0(4) . . ?
C8 N3 C9 127.3(4) . . ?
C10 N3 C9 125.4(4) . . ?
N15 C27 Fe1 177.7(3) . . ?
N5 C19 C24 106.2(3) . . ?
N5 C19 C20 131.6(4) . . ?
C20 C19 C24 122.2(4) . . ?
N12 C34 H34 124.6 . . ?
N12 C34 C35 110.8(4) . . ?
C35 C34 H34 124.6 . . ?
N10 C28 H28 125.3 . . ?
N10 C28 C29 109.5(4) . . ?
C29 C28 H28 125.3 . . ?
N13 C36 H36 125.6 . . ?
N13 C36 C35 108.7(4) . . ?
C35 C36 H36 125.6 . . ?
N6 C17 Cu1A 34.1(3) . . ?
N6 C17 N5 112.8(4) . . ?
N6 C17 C16 121.4(4) . . ?
N5 C17 Cu1A 134.8(4) . . ?
N5 C17 C16 125.6(4) . . ?
C16 C17 Cu1A 93.1(3) . . ?
N8 C31 H31 124.7 . . ?
N8 C31 C32 110.6(4) . . ?
C32 C31 H31 124.7 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 H2 120.9 . . ?
N1 C1 C2 121.8(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C34 C35 H35 127.5 . . ?
C36 C35 C34 105.0(4) . . ?
C36 C35 H35 127.5 . . ?
C31 C32 H32 127.5 . . ?
C31 C32 C33 104.9(4) . . ?
C33 C32 H32 127.5 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.4(4) . . ?
C21 C22 H22 119.3 . . ?
N14 C26 Fe1 177.9(4) . . ?
N9 C30 H30 126.0 . . ?
N9 C30 C29 108.0(4) . . ?
C29 C30 H30 126.0 . . ?
C28 C29 H29 127.0 . . ?
C30 C29 C28 106.0(4) . . ?
C30 C29 H29 127.0 . . ?
N2 C6 C5 109.3(3) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C19 C20 H20 121.6 . . ?
C21 C20 C19 116.7(4) . . ?
C21 C20 H20 121.6 . . ?
N4 C8 N3 112.8(4) . . ?
N4 C8 C7 120.4(4) . . ?
N3 C8 C7 126.8(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 H21 119.4 . . ?
C10 C15 N4 108.4(4) . . ?
C14 C15 N4 130.8(4) . . ?
C14 C15 C10 120.8(5) . . ?
N11 C33 C32 108.7(4) . . ?
N11 C33 H33 125.7 . . ?
C32 C33 H33 125.7 . . ?
N2 C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
C17 C16 N2 109.0(3) . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N2 C7 H7A 110.3 . . ?
N2 C7 H7B 110.3 . . ?
C8 C7 N2 107.0(3) . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C15 C10 N3 106.1(4) . . ?
C11 C10 N3 131.6(5) . . ?
C11 C10 C15 122.2(5) . . ?
C15 C14 H14 121.5 . . ?
C13 C14 C15 117.0(5) . . ?
C13 C14 H14 121.5 . . ?
C10 C11 H11 121.9 . . ?
C12 C11 C10 116.3(5) . . ?
C12 C11 H11 121.9 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.1(5) . . ?
C13 C12 H12 119.0 . . ?
N13 B1 N11 106.9(3) . . ?
N13 B1 N9 108.1(4) . . ?
N13 B1 H1A 111.6 . . ?
N11 B1 H1A 111.6 . . ?
N9 B1 N11 106.7(4) . . ?
N9 B1 H1A 111.6 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
O2A Cl1A O1A 87.1(8) . . ?
O3A Cl1A O2A 104.2(11) . . ?
O3A Cl1A O1A 94.7(13) . . ?
O4A Cl1A O2A 112.7(11) . . ?
O4A Cl1A O3A 139.5(14) . . ?
O4A Cl1A O1A 102.8(10) . . ?

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 N1 C5 C4 -178.6(3) . . . . ?
Cu1 N1 C5 C6 2.7(4) . . . . ?
Cu1 N1 C1 C2 178.5(3) . . . . ?
Cu1 N6 C24 C23 16.6(8) . . . . ?
Cu1 N6 C24 C19 -165.1(3) . . . . ?
Cu1 N6 C17 N5 170.0(3) . . . . ?
Cu1 N6 C17 C16 -5.9(5) . . . . ?
Cu1 N4 C8 N3 -163.1(3) . . . . ?
Cu1 N4 C8 C7 17.2(5) . . . . ?
Cu1 N4 C15 C10 153.1(4) . . . . ?
Cu1 N4 C15 C14 -25.4(8) . . . . ?
Cu1 N2 C6 C5 44.3(3) . . . . ?
Cu1 N2 C16 C17 20.0(4) . . . . ?
Cu1 N2 C7 C8 36.7(4) . . . . ?
Cu1A N6 C24 C23 48.8(8) . . . . ?
Cu1A N6 C24 C19 -132.9(6) . . . . ?
Cu1A N6 C17 N5 137.9(5) . . . . ?
Cu1A N6 C17 C16 -38.0(7) . . . . ?
Cu1A N4 C8 N3 -133.7(4) . . . . ?
Cu1A N4 C8 C7 46.5(6) . . . . ?
Cu1A N4 C15 C10 129.2(4) . . . . ?
Cu1A N4 C15 C14 -49.3(7) . . . . ?
Cu1A N2 C6 C5 62.1(5) . . . . ?
Cu1A N2 C16 C17 28.3(4) . . . . ?
Cu1A N2 C7 C8 10.8(5) . . . . ?
Cu1A C24 C19 N5 -26.1(5) . . . . ?
Cu1A C24 C19 C20 152.9(4) . . . . ?
Cu1A C17 C16 N2 -30.4(4) . . . . ?
Fe1 N12 N13 C36 -178.1(3) . . . . ?
Fe1 N12 N13 B1 -0.2(5) . . . . ?
Fe1 N12 C34 C35 177.3(3) . . . . ?
Fe1 N8 N11 C33 175.6(3) . . . . ?
Fe1 N8 N11 B1 -0.8(5) . . . . ?
Fe1 N8 C31 C32 -175.4(3) . . . . ?
Fe1 N10 N9 C30 -179.5(3) . . . . ?
Fe1 N10 N9 B1 2.4(4) . . . . ?
Fe1 N10 C28 C29 179.4(3) . . . . ?
N12 N13 C36 C35 0.5(5) . . . . ?
N12 N13 B1 N11 -57.4(5) . . . . ?
N12 N13 B1 N9 57.1(4) . . . . ?
N12 C34 C35 C36 0.2(5) . . . . ?
N1 C5 C4 C3 -0.3(7) . . . . ?
N1 C5 C6 N2 -32.5(5) . . . . ?
N8 N11 C33 C32 0.8(5) . . . . ?
N8 N11 B1 N13 58.1(5) . . . . ?
N8 N11 B1 N9 -57.3(5) . . . . ?
N8 C31 C32 C33 0.8(5) . . . . ?
N6 C24 C19 N5 0.0(5) . . . . ?
N6 C24 C19 C20 179.0(4) . . . . ?
N6 C17 C16 N2 -10.1(6) . . . . ?
N7 Cu1A N6 C24 -61.5(7) . . . . ?
N7 Cu1A N6 C17 169.2(4) . . . . ?
N13 N12 C34 C35 0.1(4) . . . . ?
N13 C36 C35 C34 -0.5(5) . . . . ?
N10 N9 C30 C29 0.1(5) . . . . ?
N10 N9 B1 N13 -58.4(4) . . . . ?
N10 N9 B1 N11 56.2(5) . . . . ?
N10 C28 C29 C30 0.1(5) . . . . ?
N11 N8 C31 C32 -0.4(5) . . . . ?
N4 Cu1A N6 C24 135.4(10) . . . . ?
N4 Cu1A N6 C17 6.1(14) . . . . ?
N4 C8 C7 N2 -37.0(5) . . . . ?
N4 C15 C10 N3 2.9(5) . . . . ?
N4 C15 C10 C11 -176.8(4) . . . . ?
N4 C15 C14 C13 178.6(5) . . . . ?
N9 N10 C28 C29 0.0(4) . . . . ?
N9 C30 C29 C28 -0.1(5) . . . . ?
N5 C19 C20 C21 178.1(4) . . . . ?
N5 C17 C16 N2 174.5(4) . . . . ?
N2 Cu1A N6 C24 172.6(4) . . . . ?
N2 Cu1A N6 C17 43.3(4) . . . . ?
C23 C24 C19 N5 178.5(4) . . . . ?
C23 C24 C19 C20 -2.4(6) . . . . ?
C23 C22 C21 C20 -2.3(7) . . . . ?
C24 Cu1A N6 C17 -129.3(7) . . . . ?
C24 N6 C17 Cu1A -137.4(6) . . . . ?
C24 N6 C17 N5 0.6(5) . . . . ?
C24 N6 C17 C16 -175.3(4) . . . . ?
C24 C23 C22 C21 -1.0(6) . . . . ?
C24 C19 C20 C21 -0.7(7) . . . . ?
C5 N1 C1 C2 0.6(6) . . . . ?
C5 C4 C3 C2 1.0(7) . . . . ?
N3 C8 C7 N2 143.2(4) . . . . ?
N3 C10 C11 C12 178.1(5) . . . . ?
C19 N5 C17 Cu1A 31.4(6) . . . . ?
C19 N5 C17 N6 -0.6(5) . . . . ?
C19 N5 C17 C16 175.1(4) . . . . ?
C19 C20 C21 C22 3.0(7) . . . . ?
C34 N12 N13 C36 -0.3(4) . . . . ?
C34 N12 N13 B1 177.5(4) . . . . ?
C28 N10 N9 C30 -0.1(4) . . . . ?
C28 N10 N9 B1 -178.1(3) . . . . ?
C36 N13 B1 N11 119.9(5) . . . . ?
C36 N13 B1 N9 -125.6(5) . . . . ?
C17 Cu1A N6 C24 129.3(7) . . . . ?
C17 N6 C24 Cu1A 132.6(7) . . . . ?
C17 N6 C24 C23 -178.6(4) . . . . ?
C17 N6 C24 C19 -0.3(5) . . . . ?
C17 N5 C19 C24 0.4(5) . . . . ?
C17 N5 C19 C20 -178.6(5) . . . . ?
C31 N8 N11 C33 -0.2(5) . . . . ?
C31 N8 N11 B1 -176.7(4) . . . . ?
C31 C32 C33 N11 -1.0(5) . . . . ?
C1 N1 C5 C4 -0.5(6) . . . . ?
C1 N1 C5 C6 -179.1(4) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C4 C5 C6 N2 148.9(4) . . . . ?
C22 C23 C24 Cu1A -155.7(4) . . . . ?
C22 C23 C24 N6 -178.7(4) . . . . ?
C22 C23 C24 C19 3.2(6) . . . . ?
C30 N9 B1 N13 124.0(4) . . . . ?
C30 N9 B1 N11 -121.3(4) . . . . ?
C6 N2 C16 C17 -95.6(4) . . . . ?
C6 N2 C7 C8 150.8(3) . . . . ?
C6 C5 C4 C3 178.2(4) . . . . ?
C3 C2 C1 N1 0.1(6) . . . . ?
C8 N4 C15 C10 -2.4(5) . . . . ?
C8 N4 C15 C14 179.1(5) . . . . ?
C8 N3 C10 C15 -2.4(5) . . . . ?
C8 N3 C10 C11 177.3(5) . . . . ?
C15 N4 C8 N3 0.9(5) . . . . ?
C15 N4 C8 C7 -178.9(4) . . . . ?
C15 C10 C11 C12 -2.3(8) . . . . ?
C15 C14 C13 C12 -2.0(8) . . . . ?
C33 N11 B1 N13 -117.4(5) . . . . ?
C33 N11 B1 N9 127.2(5) . . . . ?
C16 N2 C6 C5 163.1(3) . . . . ?
C16 N2 C7 C8 -83.8(4) . . . . ?
C7 N2 C6 C5 -72.7(4) . . . . ?
C7 N2 C16 C17 139.9(4) . . . . ?
C10 N3 C8 N4 1.0(5) . . . . ?
C10 N3 C8 C7 -179.3(4) . . . . ?
C10 C15 C14 C13 0.2(7) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C14 C15 C10 N3 -178.4(4) . . . . ?
C14 C15 C10 C11 2.0(7) . . . . ?
C11 C12 C13 C14 1.6(9) . . . . ?
C18 N5 C19 C24 179.3(4) . . . . ?
C18 N5 C19 C20 0.3(8) . . . . ?
C18 N5 C17 Cu1A -147.4(5) . . . . ?
C18 N5 C17 N6 -179.5(4) . . . . ?
C18 N5 C17 C16 -3.8(7) . . . . ?
B1 N13 C36 C35 -176.9(4) . . . . ?
B1 N11 C33 C32 176.6(4) . . . . ?
B1 N9 C30 C29 177.8(4) . . . . ?
C9 N3 C8 N4 174.7(4) . . . . ?
C9 N3 C8 C7 -5.5(8) . . . . ?
C9 N3 C10 C15 -176.3(4) . . . . ?
C9 N3 C10 C11 3.4(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 82 electrons were 
found in a volume of 252Å³ in one void per unit cell. 
This is consistent with the presence of 
2[CH3OH] per Formula Unit 
which account for 72 electrons 
per unit cell.
;
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 0.500 252.0 81.9 '4 CH3OH'
2 0.000 0.500 0.000 26.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2129390'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IISER Kolkata
India
;
_audit_update_record             
;
2022-03-12 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Complex1            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note
RESPONSE: Reflections where Error/esd > 10 have been omitted. Also, a few reflections were covered by the beamstop and could not be measured. 
;
_vrf_PLAT911_Complex1            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         15 Report
RESPONSE: Reflections where IError/esdI > 10 have been omitted. 
;
# Added during the CSD deposition process: Saturday 12 March 2022 08:12 PM
# end Validation Reply Form

_audit_creation_date             2022-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MnL1
_chemical_formula_moiety         'C36 H34 B Cl Fe Mn N15, 3[C3H7NO], 3[H2O] '
_chemical_formula_sum            'C45 H61 B Cl Fe Mn N18 O6'
_chemical_formula_weight         1107.16
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4725(18)
_cell_length_b                   16.045(3)
_cell_length_c                   17.654(3)
_cell_angle_alpha                69.201(5)
_cell_angle_beta                 75.879(6)
_cell_angle_gamma                78.786(5)
_cell_volume                     2415.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1465 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8910.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.664
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0507
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38602
_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         28.311
_diffrn_reflns_theta_min         2.615
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9580
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9603
_reflns_number_total             11971
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       '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)'
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         11971
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.046
_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)+(0.0590P)²+1.7726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1312
_refine_special_details          
'SQUEEZE,PART function to adjust the occupancy of Cl1'
_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. Rigid bond restraints
 N1, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: Cl1(0.93) Cl1A(0.07)
4.a Ternary CH refined with riding coordinates:
 B1(H1A)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C6(H6A,H6B), C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C28(H28), C36(H36), C30(H30), C29(H29), C21(H21), C33(H33),
 C34(H34), C22(H22), C31(H31), C4(H4), C35(H35), C23(H23), C1(H1), C2(H2),
 C32(H32), C3(H3), C14(H14), C11(H11), C13(H13), C12(H12)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.89159(3) 0.25683(2) 0.40911(2) 0.01624(8) Uani 1 1 d . . . . .
Mn1 Mn 0.72841(4) 0.21283(2) 0.72855(2) 0.02106(9) Uani 1 1 d . . . . .
N10 N 1.02315(19) 0.14463(11) 0.41449(11) 0.0177(3) Uani 1 1 d . . . . .
N5 N 0.3812(2) 0.31565(12) 0.58959(11) 0.0201(4) Uani 1 1 d . . . . .
N8 N 0.72795(19) 0.19183(11) 0.41692(11) 0.0183(4) Uani 1 1 d . . . . .
N11 N 1.0155(2) 0.09772(11) 0.36473(11) 0.0193(4) Uani 1 1 d . . . . .
N9 N 0.7469(2) 0.13627(12) 0.37111(12) 0.0208(4) Uani 1 1 d . . . . .
N12 N 0.9268(2) 0.28785(12) 0.28741(11) 0.0199(4) Uani 1 1 d . . . . .
N13 N 0.9205(2) 0.22504(13) 0.25340(12) 0.0217(4) Uani 1 1 d . . . . .
N7 N 0.8372(2) 0.21533(12) 0.59780(12) 0.0215(4) Uani 1 1 d . . . . .
N6 N 0.5224(2) 0.23273(12) 0.68120(12) 0.0217(4) Uani 1 1 d . . . . .
N2 N 0.6743(2) 0.37509(12) 0.66280(11) 0.0201(4) Uani 1 1 d . . . . .
N1 N 0.9117(2) 0.28164(14) 0.73385(13) 0.0266(4) Uani 1 1 d . U . . .
N14 N 0.6861(2) 0.43473(12) 0.38753(13) 0.0262(4) Uani 1 1 d . . . . .
N3 N 0.4077(2) 0.37072(14) 0.85742(13) 0.0304(5) Uani 1 1 d . . . . .
N4 N 0.5794(2) 0.26438(14) 0.82739(12) 0.0297(5) Uani 1 1 d . . . . .
N15 N 1.1373(2) 0.36352(14) 0.39902(14) 0.0324(5) Uani 1 1 d . . . . .
C16 C 0.5879(2) 0.38707(14) 0.59956(14) 0.0209(4) Uani 1 1 d . . . . .
H16A H 0.655012 0.389357 0.546397 0.025 Uiso 1 1 calc R U . . .
H16B H 0.523166 0.444722 0.591472 0.025 Uiso 1 1 calc R U . . .
C20 C 0.2097(3) 0.20082(16) 0.61620(16) 0.0269(5) Uani 1 1 d . . . . .
H20 H 0.151144 0.235395 0.576394 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4963(2) 0.31123(14) 0.62514(13) 0.0196(4) Uani 1 1 d . . . . .
C19 C 0.3275(2) 0.23314(14) 0.62654(14) 0.0219(4) Uani 1 1 d . . . . .
C28 C 0.5946(2) 0.18498(15) 0.46379(15) 0.0228(4) Uani 1 1 d . . . . .
H28 H 0.552943 0.216472 0.502072 0.027 Uiso 1 1 calc R U . . .
C26 C 0.7611(2) 0.36757(14) 0.39866(14) 0.0207(4) Uani 1 1 d . . . . .
C36 C 1.1298(2) 0.10071(14) 0.45662(14) 0.0218(4) Uani 1 1 d . . . . .
H36 H 1.158277 0.118628 0.496000 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3276(3) 0.39166(15) 0.52362(15) 0.0255(5) Uani 1 1 d . . . . .
H18A H 0.306116 0.445748 0.540064 0.038 Uiso 1 1 calc R U . . .
H18B H 0.238067 0.378846 0.513517 0.038 Uiso 1 1 calc R U . . .
H18C H 0.402603 0.401275 0.473079 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8577(2) 0.22980(13) 0.52719(14) 0.0195(4) Uani 1 1 d . . . . .
C27 C 1.0469(3) 0.32224(14) 0.40346(14) 0.0223(4) Uani 1 1 d . . . . .
C24 C 0.4162(2) 0.18211(14) 0.68424(14) 0.0218(4) Uani 1 1 d . . . . .
C6 C 0.8198(3) 0.40792(15) 0.62637(15) 0.0250(5) Uani 1 1 d . . . . .
H6A H 0.808203 0.474087 0.611880 0.030 Uiso 1 1 calc R U . . .
H6B H 0.860917 0.392774 0.575019 0.030 Uiso 1 1 calc R U . . .
C30 C 0.6257(3) 0.09554(15) 0.38969(16) 0.0260(5) Uani 1 1 d . . . . .
H30 H 0.611668 0.053549 0.366256 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5246(3) 0.12526(16) 0.44889(16) 0.0280(5) Uani 1 1 d . . . . .
H29 H 0.428976 0.108559 0.473746 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1832(3) 0.11450(16) 0.66802(16) 0.0300(5) Uani 1 1 d . . . . .
H21 H 0.103817 0.089531 0.663389 0.036 Uiso 1 1 calc R U . . .
C33 C 0.9512(3) 0.36413(15) 0.22506(14) 0.0253(5) Uani 1 1 d . . . . .
H33 H 0.961037 0.419175 0.231034 0.030 Uiso 1 1 calc R U . . .
C34 C 1.1178(2) 0.02524(14) 0.37623(15) 0.0232(5) Uani 1 1 d . . . . .
H34 H 1.135343 -0.018264 0.348899 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2690(3) 0.06339(16) 0.72652(17) 0.0324(6) Uani 1 1 d . . . . .
H22 H 0.245249 0.005321 0.761173 0.039 Uiso 1 1 calc R U . . .
C5 C 0.9244(3) 0.36671(16) 0.68560(15) 0.0256(5) Uani 1 1 d . . . . .
C31 C 0.9401(3) 0.26220(17) 0.17062(15) 0.0283(5) Uani 1 1 d . . . . .
H31 H 0.940015 0.232212 0.132911 0.034 Uiso 1 1 calc R U . . .
C4 C 1.0316(3) 0.41490(17) 0.68697(17) 0.0312(5) Uani 1 1 d . . . . .
H4 H 1.036803 0.475597 0.652702 0.037 Uiso 1 1 calc R U . . .
C35 C 1.1928(3) 0.02489(15) 0.43427(15) 0.0251(5) Uani 1 1 d . . . . .
H35 H 1.270682 -0.017929 0.454612 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5257(3) 0.35031(16) 0.80278(15) 0.0265(5) Uani 1 1 d . . . . .
C23 C 0.3880(3) 0.09517(15) 0.73534(16) 0.0275(5) Uani 1 1 d . . . . .
H23 H 0.447781 0.059653 0.774220 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5929(3) 0.41802(16) 0.72520(15) 0.0280(5) Uani 1 1 d . . . . .
H7A H 0.514696 0.464006 0.702100 0.034 Uiso 1 1 calc R U . . .
H7B H 0.660611 0.448540 0.738306 0.034 Uiso 1 1 calc R U . . .
C1 C 1.0072(3) 0.24099(18) 0.78563(16) 0.0319(5) Uani 1 1 d . U . . .
H1 H 0.998096 0.180872 0.820597 0.038 Uiso 1 1 calc R U . . .
C2 C 1.1173(3) 0.28338(18) 0.78965(18) 0.0367(6) Uani 1 1 d . . . . .
H2 H 1.183502 0.252460 0.826127 0.044 Uiso 1 1 calc R U . . .
C32 C 0.9602(3) 0.35081(17) 0.14985(15) 0.0315(5) Uani 1 1 d . . . . .
H32 H 0.976660 0.393611 0.096121 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3839(3) 0.29238(18) 0.92325(17) 0.0335(6) Uani 1 1 d . . . . .
C3 C 1.1305(3) 0.37165(19) 0.73987(18) 0.0363(6) Uani 1 1 d . . . . .
H3 H 1.205502 0.402076 0.741771 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4927(3) 0.22610(17) 0.90332(16) 0.0323(5) Uani 1 1 d . . . . .
C14 C 0.5004(4) 0.13865(19) 0.95674(17) 0.0411(7) Uani 1 1 d . . . . .
H14 H 0.572681 0.093188 0.943654 0.049 Uiso 1 1 calc R U . . .
B1 B 0.8957(3) 0.12911(16) 0.31152(16) 0.0214(5) Uani 1 1 d . . . . .
H1A H 0.898003 0.087461 0.280329 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3267(3) 0.45978(19) 0.8518(2) 0.0431(7) Uani 1 1 d . . . . .
H9A H 0.373077 0.490127 0.877017 0.065 Uiso 1 1 calc R U . . .
H9B H 0.225148 0.453335 0.881003 0.065 Uiso 1 1 calc R U . . .
H9C H 0.327744 0.495396 0.793694 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2827(3) 0.2735(2) 0.99716(19) 0.0441(7) Uani 1 1 d . . . . .
H11 H 0.211145 0.318939 1.010828 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3978(4) 0.1198(2) 1.03062(18) 0.0456(7) Uani 1 1 d . . . . .
H13 H 0.400887 0.060503 1.068756 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2905(4) 0.1868(2) 1.04940(19) 0.0478(8) Uani 1 1 d . . . . .
H12 H 0.221298 0.171675 1.099730 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl 0.79421(9) 0.06057(4) 0.80330(4) 0.02853(15) Uani 0.93 1 d . . P A 1
Cl1A Cl 0.7247(15) 0.0385(7) 0.7979(6) 0.042(2) Uani 0.07 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N10 1.9664(17) . ?
Fe1 N8 1.9829(18) . ?
Fe1 N12 1.9826(19) . ?
Fe1 C26 1.935(2) . ?
Fe1 C25 1.929(2) . ?
Fe1 C27 1.931(2) . ?
Mn1 N7 2.276(2) . ?
Mn1 N6 2.230(2) . ?
Mn1 N2 2.4521(19) . ?
Mn1 N1 2.267(2) . ?
Mn1 N4 2.256(2) . ?
Mn1 Cl1 2.3702(8) . ?
Mn1 Cl1A 2.628(11) . ?
N10 N11 1.366(2) . ?
N10 C36 1.337(3) . ?
N5 C17 1.364(3) . ?
N5 C19 1.387(3) . ?
N5 C18 1.463(3) . ?
N8 N9 1.364(2) . ?
N8 C28 1.331(3) . ?
N11 C34 1.351(3) . ?
N11 B1 1.544(3) . ?
N9 C30 1.345(3) . ?
N9 B1 1.551(3) . ?
N12 N13 1.360(3) . ?
N12 C33 1.339(3) . ?
N13 C31 1.348(3) . ?
N13 B1 1.542(3) . ?
N7 C25 1.157(3) . ?
N6 C17 1.319(3) . ?
N6 C24 1.391(3) . ?
N2 C16 1.478(3) . ?
N2 C6 1.483(3) . ?
N2 C7 1.483(3) . ?
N1 C5 1.338(3) . ?
N1 C1 1.353(3) . ?
N14 C26 1.151(3) . ?
N3 C8 1.358(3) . ?
N3 C10 1.388(3) . ?
N3 C9 1.466(3) . ?
N4 C8 1.326(3) . ?
N4 C15 1.387(3) . ?
N15 C27 1.153(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.505(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.393(3) . ?
C20 C21 1.393(3) . ?
C19 C24 1.404(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.391(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 C23 1.402(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.507(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.396(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.398(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C5 C4 1.400(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.395(4) . ?
C35 H35 0.9500 . ?
C8 C7 1.499(3) . ?
C23 H23 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1 H1 0.9500 . ?
C1 C2 1.379(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C32 H32 0.9500 . ?
C10 C15 1.407(4) . ?
C10 C11 1.391(4) . ?
C3 H3 0.9500 . ?
C15 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.397(4) . ?
B1 H1A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.368(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.401(4) . ?
C12 H12 0.9500 . ?

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 Fe1 N8 88.07(7) . . ?
N10 Fe1 N12 89.06(7) . . ?
N12 Fe1 N8 88.62(8) . . ?
C26 Fe1 N10 177.27(8) . . ?
C26 Fe1 N8 90.94(8) . . ?
C26 Fe1 N12 88.37(8) . . ?
C25 Fe1 N10 92.04(8) . . ?
C25 Fe1 N8 92.38(8) . . ?
C25 Fe1 N12 178.53(8) . . ?
C25 Fe1 C26 90.55(9) . . ?
C25 Fe1 C27 86.57(9) . . ?
C27 Fe1 N10 93.37(8) . . ?
C27 Fe1 N8 178.25(8) . . ?
C27 Fe1 N12 92.40(9) . . ?
C27 Fe1 C26 87.66(9) . . ?
N7 Mn1 N2 83.63(6) . . ?
N7 Mn1 Cl1 100.51(5) . . ?
N7 Mn1 Cl1A 98.6(2) . . ?
N6 Mn1 N7 83.27(7) . . ?
N6 Mn1 N2 73.70(6) . . ?
N6 Mn1 N1 144.98(7) . . ?
N6 Mn1 N4 83.51(8) . . ?
N6 Mn1 Cl1 112.40(5) . . ?
N6 Mn1 Cl1A 93.9(3) . . ?
N2 Mn1 Cl1A 167.1(3) . . ?
N1 Mn1 N7 90.05(7) . . ?
N1 Mn1 N2 71.40(7) . . ?
N1 Mn1 Cl1 102.61(6) . . ?
N1 Mn1 Cl1A 121.2(3) . . ?
N4 Mn1 N7 156.62(7) . . ?
N4 Mn1 N2 74.18(7) . . ?
N4 Mn1 N1 89.78(8) . . ?
N4 Mn1 Cl1 102.34(6) . . ?
N4 Mn1 Cl1A 101.4(3) . . ?
Cl1 Mn1 N2 172.86(5) . . ?
N11 N10 Fe1 118.74(13) . . ?
C36 N10 Fe1 133.92(15) . . ?
C36 N10 N11 107.30(17) . . ?
C17 N5 C19 106.63(18) . . ?
C17 N5 C18 126.70(18) . . ?
C19 N5 C18 126.65(19) . . ?
N9 N8 Fe1 119.71(14) . . ?
C28 N8 Fe1 133.26(16) . . ?
C28 N8 N9 106.89(18) . . ?
N10 N11 B1 119.59(17) . . ?
C34 N11 N10 108.92(18) . . ?
C34 N11 B1 131.39(19) . . ?
N8 N9 B1 118.19(17) . . ?
C30 N9 N8 109.50(18) . . ?
C30 N9 B1 132.29(19) . . ?
N13 N12 Fe1 119.86(14) . . ?
C33 N12 Fe1 133.10(16) . . ?
C33 N12 N13 106.95(18) . . ?
N12 N13 B1 118.26(18) . . ?
C31 N13 N12 109.50(19) . . ?
C31 N13 B1 132.2(2) . . ?
C25 N7 Mn1 161.87(17) . . ?
C17 N6 Mn1 115.23(15) . . ?
C17 N6 C24 105.36(18) . . ?
C24 N6 Mn1 138.73(14) . . ?
C16 N2 Mn1 106.71(12) . . ?
C16 N2 C6 112.55(18) . . ?
C16 N2 C7 111.74(17) . . ?
C6 N2 Mn1 104.90(13) . . ?
C6 N2 C7 110.28(18) . . ?
C7 N2 Mn1 110.37(13) . . ?
C5 N1 Mn1 119.12(16) . . ?
C5 N1 C1 118.2(2) . . ?
C1 N1 Mn1 122.66(18) . . ?
C8 N3 C10 107.1(2) . . ?
C8 N3 C9 126.9(2) . . ?
C10 N3 C9 125.8(2) . . ?
C8 N4 Mn1 115.75(16) . . ?
C8 N4 C15 105.8(2) . . ?
C15 N4 Mn1 135.43(17) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 C17 110.86(18) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C19 C20 H20 122.2 . . ?
C19 C20 C21 115.7(2) . . ?
C21 C20 H20 122.2 . . ?
N5 C17 C16 122.97(19) . . ?
N6 C17 N5 113.06(19) . . ?
N6 C17 C16 123.9(2) . . ?
N5 C19 C20 131.7(2) . . ?
N5 C19 C24 105.60(19) . . ?
C20 C19 C24 122.7(2) . . ?
N8 C28 H28 124.7 . . ?
N8 C28 C29 110.5(2) . . ?
C29 C28 H28 124.7 . . ?
N14 C26 Fe1 176.0(2) . . ?
N10 C36 H36 125.0 . . ?
N10 C36 C35 109.9(2) . . ?
C35 C36 H36 125.0 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C25 Fe1 178.68(18) . . ?
N15 C27 Fe1 178.1(2) . . ?
N6 C24 C19 109.34(19) . . ?
N6 C24 C23 130.0(2) . . ?
C23 C24 C19 120.6(2) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
N2 C6 C5 111.29(19) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
N9 C30 H30 125.8 . . ?
N9 C30 C29 108.4(2) . . ?
C29 C30 H30 125.8 . . ?
C28 C29 H29 127.7 . . ?
C30 C29 C28 104.6(2) . . ?
C30 C29 H29 127.7 . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.4(2) . . ?
C22 C21 H21 118.8 . . ?
N12 C33 H33 125.0 . . ?
N12 C33 C32 109.9(2) . . ?
C32 C33 H33 125.0 . . ?
N11 C34 H34 125.7 . . ?
N11 C34 C35 108.63(19) . . ?
C35 C34 H34 125.7 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.7(2) . . ?
C23 C22 H22 119.1 . . ?
N1 C5 C6 116.3(2) . . ?
N1 C5 C4 122.7(2) . . ?
C4 C5 C6 120.9(2) . . ?
N13 C31 H31 125.7 . . ?
N13 C31 C32 108.6(2) . . ?
C32 C31 H31 125.7 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 H4 120.8 . . ?
C36 C35 H35 127.4 . . ?
C34 C35 C36 105.2(2) . . ?
C34 C35 H35 127.4 . . ?
N3 C8 C7 123.9(2) . . ?
N4 C8 N3 112.5(2) . . ?
N4 C8 C7 123.5(2) . . ?
C24 C23 H23 121.5 . . ?
C22 C23 C24 116.9(2) . . ?
C22 C23 H23 121.5 . . ?
N2 C7 C8 111.36(19) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(2) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C33 C32 H32 127.5 . . ?
C31 C32 C33 105.0(2) . . ?
C31 C32 H32 127.5 . . ?
N3 C10 C15 105.4(2) . . ?
N3 C10 C11 132.7(3) . . ?
C11 C10 C15 121.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 H3 120.6 . . ?
N4 C15 C10 109.1(2) . . ?
C14 C15 N4 130.3(2) . . ?
C14 C15 C10 120.5(3) . . ?
C15 C14 H14 121.3 . . ?
C15 C14 C13 117.5(3) . . ?
C13 C14 H14 121.3 . . ?
N11 B1 N9 106.67(18) . . ?
N11 B1 H1A 112.0 . . ?
N9 B1 H1A 112.0 . . ?
N13 B1 N11 106.82(18) . . ?
N13 B1 N9 107.11(18) . . ?
N13 B1 H1A 112.0 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.3(3) . . ?
C12 C11 H11 121.3 . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?

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 N10 N11 C34 177.93(14) . . . . ?
Fe1 N10 N11 B1 -5.3(2) . . . . ?
Fe1 N10 C36 C35 -177.51(16) . . . . ?
Fe1 N8 N9 C30 176.39(14) . . . . ?
Fe1 N8 N9 B1 -2.4(2) . . . . ?
Fe1 N8 C28 C29 -175.90(16) . . . . ?
Fe1 N12 N13 C31 176.78(15) . . . . ?
Fe1 N12 N13 B1 -3.9(2) . . . . ?
Fe1 N12 C33 C32 -176.30(17) . . . . ?
Mn1 N6 C17 N5 171.20(14) . . . . ?
Mn1 N6 C17 C16 -6.0(3) . . . . ?
Mn1 N6 C24 C19 -168.28(17) . . . . ?
Mn1 N6 C24 C23 13.7(4) . . . . ?
Mn1 N2 C16 C17 30.89(19) . . . . ?
Mn1 N2 C6 C5 -44.0(2) . . . . ?
Mn1 N2 C7 C8 -18.2(2) . . . . ?
Mn1 N1 C5 C6 -4.2(3) . . . . ?
Mn1 N1 C5 C4 177.99(18) . . . . ?
Mn1 N1 C1 C2 -179.0(2) . . . . ?
Mn1 N4 C8 N3 162.51(16) . . . . ?
Mn1 N4 C8 C7 -20.3(3) . . . . ?
Mn1 N4 C15 C10 -158.0(2) . . . . ?
Mn1 N4 C15 C14 22.1(5) . . . . ?
N10 N11 C34 C35 0.1(2) . . . . ?
N10 N11 B1 N9 -54.0(2) . . . . ?
N10 N11 B1 N13 60.3(2) . . . . ?
N10 C36 C35 C34 -0.2(3) . . . . ?
N5 C19 C24 N6 -0.7(2) . . . . ?
N5 C19 C24 C23 177.5(2) . . . . ?
N8 N9 C30 C29 0.2(3) . . . . ?
N8 N9 B1 N11 58.0(2) . . . . ?
N8 N9 B1 N13 -56.1(2) . . . . ?
N8 C28 C29 C30 0.4(3) . . . . ?
N11 N10 C36 C35 0.2(2) . . . . ?
N11 C34 C35 C36 0.0(3) . . . . ?
N9 N8 C28 C29 -0.3(2) . . . . ?
N9 C30 C29 C28 -0.3(3) . . . . ?
N12 N13 C31 C32 0.3(3) . . . . ?
N12 N13 B1 N11 -54.2(2) . . . . ?
N12 N13 B1 N9 59.8(2) . . . . ?
N12 C33 C32 C31 -0.1(3) . . . . ?
N13 N12 C33 C32 0.3(3) . . . . ?
N13 C31 C32 C33 -0.1(3) . . . . ?
N6 C24 C23 C22 177.2(2) . . . . ?
N2 C16 C17 N5 163.48(19) . . . . ?
N2 C16 C17 N6 -19.6(3) . . . . ?
N2 C6 C5 N1 35.2(3) . . . . ?
N2 C6 C5 C4 -147.0(2) . . . . ?
N1 C5 C4 C3 1.2(4) . . . . ?
N1 C1 C2 C3 1.0(4) . . . . ?
N3 C8 C7 N2 -156.2(2) . . . . ?
N3 C10 C15 N4 0.1(3) . . . . ?
N3 C10 C15 C14 180.0(3) . . . . ?
N3 C10 C11 C12 -179.9(3) . . . . ?
N4 C8 C7 N2 26.9(3) . . . . ?
N4 C15 C14 C13 179.1(3) . . . . ?
C16 N2 C6 C5 -159.67(18) . . . . ?
C16 N2 C7 C8 100.4(2) . . . . ?
C20 C19 C24 N6 -178.9(2) . . . . ?
C20 C19 C24 C23 -0.7(3) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C17 N5 C19 C20 178.0(2) . . . . ?
C17 N5 C19 C24 0.1(2) . . . . ?
C17 N6 C24 C19 1.1(2) . . . . ?
C17 N6 C24 C23 -176.9(2) . . . . ?
C19 N5 C17 N6 0.6(3) . . . . ?
C19 N5 C17 C16 177.87(19) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C19 C24 C23 C22 -0.7(3) . . . . ?
C28 N8 N9 C30 0.0(2) . . . . ?
C28 N8 N9 B1 -178.70(18) . . . . ?
C36 N10 N11 C34 -0.2(2) . . . . ?
C36 N10 N11 B1 176.57(19) . . . . ?
C18 N5 C17 N6 -177.7(2) . . . . ?
C18 N5 C17 C16 -0.5(3) . . . . ?
C18 N5 C19 C20 -3.6(4) . . . . ?
C18 N5 C19 C24 178.4(2) . . . . ?
C24 N6 C17 N5 -1.1(2) . . . . ?
C24 N6 C17 C16 -178.3(2) . . . . ?
C6 N2 C16 C17 145.43(18) . . . . ?
C6 N2 C7 C8 -133.6(2) . . . . ?
C6 C5 C4 C3 -176.5(2) . . . . ?
C30 N9 B1 N11 -120.4(2) . . . . ?
C30 N9 B1 N13 125.5(2) . . . . ?
C21 C20 C19 N5 -176.6(2) . . . . ?
C21 C20 C19 C24 1.1(3) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C33 N12 N13 C31 -0.3(2) . . . . ?
C33 N12 N13 B1 178.97(19) . . . . ?
C34 N11 B1 N9 121.9(2) . . . . ?
C34 N11 B1 N13 -123.8(2) . . . . ?
C5 N1 C1 C2 -0.8(4) . . . . ?
C5 C4 C3 C2 -0.9(4) . . . . ?
C31 N13 B1 N11 125.0(2) . . . . ?
C31 N13 B1 N9 -121.0(3) . . . . ?
C8 N3 C10 C15 -0.6(3) . . . . ?
C8 N3 C10 C11 177.9(3) . . . . ?
C8 N4 C15 C10 0.4(3) . . . . ?
C8 N4 C15 C14 -179.4(3) . . . . ?
C7 N2 C16 C17 -89.8(2) . . . . ?
C7 N2 C6 C5 74.8(2) . . . . ?
C1 N1 C5 C6 177.5(2) . . . . ?
C1 N1 C5 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C10 N3 C8 N4 0.9(3) . . . . ?
C10 N3 C8 C7 -176.3(2) . . . . ?
C10 C15 C14 C13 -0.7(4) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C15 N4 C8 N3 -0.8(3) . . . . ?
C15 N4 C8 C7 176.4(2) . . . . ?
C15 C10 C11 C12 -1.6(5) . . . . ?
C15 C14 C13 C12 0.6(5) . . . . ?
C14 C13 C12 C11 -1.0(5) . . . . ?
B1 N11 C34 C35 -176.2(2) . . . . ?
B1 N9 C30 C29 178.7(2) . . . . ?
B1 N13 C31 C32 -178.9(2) . . . . ?
C9 N3 C8 N4 176.6(2) . . . . ?
C9 N3 C8 C7 -0.6(4) . . . . ?
C9 N3 C10 C15 -176.3(3) . . . . ?
C9 N3 C10 C11 2.2(5) . . . . ?
C11 C10 C15 N4 -178.6(3) . . . . ?
C11 C10 C15 C14 1.3(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 316 electrons were 
found in a volume of 747Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C3H7NO], 3[H2O] per Formula Unit 
which account for 300 electrons 
per unit cell.
;
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 0.255 -0.291 0.000 747.3 316.0 '6 DMF,6 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties'
