# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_230329k-1_a
_database_code_depnum_ccdc_archive 'CCDC 2257787'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 Mn N5 O, 2(Cl O4)'
_chemical_formula_sum            'C29 H26 Cl2 Mn N5 O9'
_chemical_formula_weight         714.39
_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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.6669(17)
_cell_length_b                   12.5249(11)
_cell_length_c                   12.9279(11)
_cell_angle_alpha                90
_cell_angle_beta                 120.374(3)
_cell_angle_gamma                90
_cell_volume                     3026.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8050
_cell_measurement_temperature    100
_cell_measurement_theta_max      55.50
_cell_measurement_theta_min      3.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.871
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.2495
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1768 before and 0.1117 after correction.
The Ratio of minimum to maximum transmission is 0.3322.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16648
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        52.096
_diffrn_reflns_theta_max         52.096
_diffrn_reflns_theta_min         3.696
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2148
_reflns_number_total             2580
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2580
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0830
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1867P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2473
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N3) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(Mn1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: H1(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C1(H1A), C13(H13), C2(H2), C4(H4), C9(H9), C15(H15), C14(H14),
 C3(H3), C10(H10)
4.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mn1 Mn 0.500000 0.27617(7) 0.250000 0.0192(4) Uani 1 2 d S TU P . .
Cl1 Cl 0.36800(6) -0.08193(9) 0.22711(11) 0.0249(4) Uani 1 1 d . . . . .
O1 O 0.500000 0.1066(4) 0.250000 0.0306(11) Uani 1 2 d S TU P . .
H1 H 0.521419 0.084241 0.321006 0.046 Uiso 0.5 1 calc R U P . .
N3 N 0.500000 0.4531(4) 0.250000 0.0201(12) Uani 1 2 d S TU P . .
N1 N 0.5650(2) 0.2861(3) 0.1621(3) 0.0215(9) Uani 1 1 d . U . . .
N2 N 0.6091(2) 0.2991(3) 0.4096(4) 0.0224(9) Uani 1 1 d . U . . .
O4 O 0.33258(19) -0.0309(3) 0.2823(4) 0.0340(9) Uani 1 1 d . . . . .
O2 O 0.37622(17) -0.0060(3) 0.1499(3) 0.0324(9) Uani 1 1 d . . . . .
O3 O 0.4369(2) -0.1187(3) 0.3170(4) 0.0409(10) Uani 1 1 d . . . . .
O5 O 0.3256(2) -0.1692(3) 0.1543(4) 0.0368(9) Uani 1 1 d . . . . .
C12 C 0.6567(2) 0.3658(4) 0.1379(4) 0.0243(11) Uani 1 1 d . . . . .
H12 H 0.690086 0.422087 0.156019 0.029 Uiso 1 1 calc R U . . .
C1 C 0.6313(3) 0.2395(4) 0.5083(5) 0.0256(11) Uani 1 1 d . . . . .
H1A H 0.600838 0.184148 0.506572 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6499(3) 0.2868(4) 0.0587(5) 0.0297(12) Uani 1 1 d . . . . .
H13 H 0.679431 0.287431 0.023924 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6857(2) 0.5209(4) 0.3126(4) 0.0252(11) Uani 1 1 d . U . . .
H7A H 0.729750 0.481502 0.334626 0.038 Uiso 1 1 calc R U . . .
H7B H 0.694323 0.570286 0.377413 0.038 Uiso 1 1 calc R U . . .
H7C H 0.670931 0.561314 0.238828 0.038 Uiso 1 1 calc R U . . .
C2 C 0.6960(3) 0.2542(4) 0.6123(5) 0.0250(11) Uani 1 1 d . . . . .
H2 H 0.709487 0.211147 0.681018 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7186(2) 0.3954(4) 0.5120(4) 0.0226(11) Uani 1 1 d . . . . .
H4 H 0.748643 0.450729 0.512138 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5582(2) 0.6168(4) 0.2612(4) 0.0259(11) Uani 1 1 d . . . . .
H9 H 0.597808 0.654245 0.266177 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5585(3) 0.2108(4) 0.0830(5) 0.0249(11) Uani 1 1 d . . . . .
H15 H 0.523234 0.156983 0.062338 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6002(3) 0.2070(4) 0.0299(5) 0.0294(12) Uani 1 1 d . . . . .
H14 H 0.594764 0.151535 -0.024235 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7407(3) 0.3334(4) 0.6135(5) 0.0257(11) Uani 1 1 d . . . . .
H3 H 0.786046 0.345221 0.683095 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6263(2) 0.4419(4) 0.2924(4) 0.0214(10) Uani 1 1 d . U . . .
C10 C 0.500000 0.6713(5) 0.250000 0.0299(16) Uani 1 2 d S T P . .
H10 H 0.500000 0.747173 0.250002 0.036 Uiso 1 2 calc R U P . .
C11 C 0.6147(2) 0.3632(4) 0.1915(4) 0.0213(10) Uani 1 1 d . . . . .
C5 C 0.6528(2) 0.3769(4) 0.4103(4) 0.0208(10) Uani 1 1 d . U . . .
C8 C 0.5580(2) 0.5055(4) 0.2650(4) 0.0208(10) Uani 1 1 d . . . . .


_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
Mn1 O1 2.124(5) . ?
Mn1 N3 2.216(5) . ?
Mn1 N1 2.215(4) 2_655 ?
Mn1 N1 2.215(4) . ?
Mn1 N2 2.234(4) . ?
Mn1 N2 2.234(4) 2_655 ?
Cl1 O4 1.435(3) . ?
Cl1 O2 1.454(4) . ?
Cl1 O3 1.428(4) . ?
Cl1 O5 1.432(4) . ?
O1 H1 0.8399 2_655 ?
O1 H1 0.8400 . ?
N3 C8 1.341(5) 2_655 ?
N3 C8 1.341(5) . ?
N1 C15 1.345(6) . ?
N1 C11 1.350(6) . ?
N2 C1 1.341(6) . ?
N2 C5 1.355(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(7) . ?
C12 C11 1.397(6) . ?
C1 H1A 0.9500 . ?
C1 C2 1.379(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C6 1.537(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(7) . ?
C4 C5 1.386(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(6) . ?
C9 C8 1.396(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(7) . ?
C14 H14 0.9500 . ?
C3 H3 0.9500 . ?
C6 C11 1.550(6) . ?
C6 C5 1.559(6) . ?
C6 C8 1.557(6) . ?
C10 H10 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
O1 Mn1 N3 180.0 . . ?
O1 Mn1 N1 93.20(10) . . ?
O1 Mn1 N1 93.20(10) . 2_655 ?
O1 Mn1 N2 97.39(10) . 2_655 ?
O1 Mn1 N2 97.39(10) . . ?
N3 Mn1 N2 82.61(10) . 2_655 ?
N3 Mn1 N2 82.61(10) . . ?
N1 Mn1 N3 86.80(10) 2_655 . ?
N1 Mn1 N3 86.80(10) . . ?
N1 Mn1 N1 173.6(2) 2_655 . ?
N1 Mn1 N2 79.43(14) . . ?
N1 Mn1 N2 99.73(14) 2_655 . ?
N1 Mn1 N2 79.43(14) 2_655 2_655 ?
N1 Mn1 N2 99.73(14) . 2_655 ?
N2 Mn1 N2 165.2(2) . 2_655 ?
O4 Cl1 O2 109.4(2) . . ?
O3 Cl1 O4 109.9(2) . . ?
O3 Cl1 O2 109.3(2) . . ?
O3 Cl1 O5 110.4(2) . . ?
O5 Cl1 O4 109.8(2) . . ?
O5 Cl1 O2 108.0(2) . . ?
Mn1 O1 H1 109.5 . . ?
Mn1 O1 H1 109.469(2) . 2_655 ?
H1 O1 H1 141.1 . 2_655 ?
C8 N3 Mn1 119.3(3) 2_655 . ?
C8 N3 Mn1 119.3(3) . . ?
C8 N3 C8 121.5(6) 2_655 . ?
C15 N1 Mn1 120.1(3) . . ?
C15 N1 C11 118.5(4) . . ?
C11 N1 Mn1 121.3(3) . . ?
C1 N2 Mn1 120.7(3) . . ?
C1 N2 C5 118.7(4) . . ?
C5 N2 Mn1 120.5(3) . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
N2 C1 H1A 118.2 . . ?
N2 C1 C2 123.6(5) . . ?
C2 C1 H1A 118.2 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 117.9(5) . . ?
C3 C2 H2 121.0 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.6(4) . . ?
C8 C9 H9 120.7 . . ?
N1 C15 H15 118.1 . . ?
N1 C15 C14 123.8(5) . . ?
C14 C15 H15 118.1 . . ?
C13 C14 C15 117.3(5) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C7 C6 C11 108.6(4) . . ?
C7 C6 C5 107.9(4) . . ?
C7 C6 C8 109.1(4) . . ?
C11 C6 C5 108.3(4) . . ?
C11 C6 C8 113.8(4) . . ?
C8 C6 C5 109.0(4) . . ?
C9 C10 C9 120.6(6) . 2_655 ?
C9 C10 H10 119.7 . . ?
C9 C10 H10 119.7 2_655 . ?
N1 C11 C12 120.3(4) . . ?
N1 C11 C6 117.3(4) . . ?
C12 C11 C6 122.2(4) . . ?
N2 C5 C4 120.5(4) . . ?
N2 C5 C6 117.3(4) . . ?
C4 C5 C6 122.2(4) . . ?
N3 C8 C9 120.3(4) . . ?
N3 C8 C6 119.8(4) . . ?
C9 C8 C6 119.9(4) . . ?

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
Mn1 N3 C8 C9 177.8(3) . . . . ?
Mn1 N3 C8 C6 -4.9(4) . . . . ?
Mn1 N1 C15 C14 -175.7(4) . . . . ?
Mn1 N1 C11 C12 177.8(3) . . . . ?
Mn1 N1 C11 C6 2.2(5) . . . . ?
Mn1 N2 C1 C2 -175.7(4) . . . . ?
Mn1 N2 C5 C4 176.0(3) . . . . ?
Mn1 N2 C5 C6 -5.1(5) . . . . ?
N1 C15 C14 C13 -1.5(8) . . . . ?
N2 C1 C2 C3 -1.3(7) . . . . ?
C12 C13 C14 C15 0.3(8) . . . . ?
C1 N2 C5 C4 -1.1(6) . . . . ?
C1 N2 C5 C6 177.8(4) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C13 C12 C11 N1 -2.9(7) . . . . ?
C13 C12 C11 C6 172.5(4) . . . . ?
C7 C6 C11 N1 178.9(4) . . . . ?
C7 C6 C11 C12 3.4(6) . . . . ?
C7 C6 C5 N2 -177.3(4) . . . . ?
C7 C6 C5 C4 1.6(6) . . . . ?
C7 C6 C8 N3 -176.7(3) . . . . ?
C7 C6 C8 C9 0.6(6) . . . . ?
C15 N1 C11 C12 1.8(7) . . . . ?
C15 N1 C11 C6 -173.8(4) . . . . ?
C3 C4 C5 N2 0.9(6) . . . . ?
C3 C4 C5 C6 -178.0(4) . . . . ?
C10 C9 C8 N3 4.4(6) . . . . ?
C10 C9 C8 C6 -172.9(3) . . . . ?
C11 N1 C15 C14 0.4(7) . . . . ?
C11 C12 C13 C14 1.8(8) . . . . ?
C11 C6 C5 N2 -60.0(5) . . . . ?
C11 C6 C5 C4 118.9(4) . . . . ?
C11 C6 C8 N3 61.8(5) . . . . ?
C11 C6 C8 C9 -120.8(5) . . . . ?
C5 N2 C1 C2 1.3(7) . . . . ?
C5 C4 C3 C2 -0.8(7) . . . . ?
C5 C6 C11 N1 62.0(5) . . . . ?
C5 C6 C11 C12 -113.5(5) . . . . ?
C5 C6 C8 N3 -59.1(5) . . . . ?
C5 C6 C8 C9 118.2(5) . . . . ?
C8 N3 C8 C9 -2.2(3) 2_655 . . . ?
C8 N3 C8 C6 175.1(4) 2_655 . . . ?
C8 C9 C10 C9 -2.2(3) . . . 2_655 ?
C8 C6 C11 N1 -59.4(5) . . . . ?
C8 C6 C11 C12 125.1(5) . . . . ?
C8 C6 C5 N2 64.3(5) . . . . ?
C8 C6 C5 C4 -116.8(5) . . . . ?

_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_230329l-1
_database_code_depnum_ccdc_archive 'CCDC 2257788'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 N5 Ni O, 2(Cl O4)'
_chemical_formula_sum            'C29 H26 Cl2 N5 Ni O9'
_chemical_formula_weight         718.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.388(4)
_cell_length_b                   12.490(2)
_cell_length_c                   12.860(2)
_cell_angle_alpha                90
_cell_angle_beta                 120.023(7)
_cell_angle_gamma                90
_cell_volume                     2974.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      62.31
_cell_measurement_theta_min      3.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.019
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_correction_T_min  0.3858
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1608 before and 0.0852 after correction.
The Ratio of minimum to maximum transmission is 0.5130.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_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            22182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         62.316
_diffrn_reflns_theta_min         3.714
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.58
_diffrn_source_power             0.250421
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3056
_reflns_number_total             3582
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+2.1857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1300
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C2(H2), C4(H4), C12(H12), C10(H10), C13(H13), C1(H1A), C3(H3),
 C14(H14), C9(H9)
3.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ni1 Ni 0.500000 0.29196(3) 0.250000 0.01511(15) Uani 1 2 d S T P . .
Cl1 Cl 0.36963(3) -0.07299(4) 0.22343(5) 0.02085(16) Uani 1 1 d . . . . .
O1 O 0.500000 0.12667(18) 0.250000 0.0235(5) Uani 1 2 d S T P . .
H1 H 0.521401 0.104248 0.321124 0.035 Uiso 0.5 1 calc R U P . .
N3 N 0.500000 0.4553(2) 0.250000 0.0161(5) Uani 1 2 d S T P . .
N1 N 0.56277(11) 0.28965(15) 0.16616(18) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.60303(11) 0.30084(14) 0.40554(19) 0.0173(4) Uani 1 1 d . . . . .
O2 O 0.37884(10) 0.00282(15) 0.14593(17) 0.0283(4) Uani 1 1 d . . . . .
O4 O 0.33185(11) -0.02134(14) 0.27588(19) 0.0304(4) Uani 1 1 d . . . . .
O5 O 0.32751(12) -0.16200(16) 0.15130(19) 0.0333(5) Uani 1 1 d . . . . .
C5 C 0.65003(13) 0.37652(18) 0.4111(2) 0.0169(4) Uani 1 1 d . . . . .
C11 C 0.61423(13) 0.36546(18) 0.1947(2) 0.0178(5) Uani 1 1 d . . . . .
C15 C 0.55665(14) 0.21105(19) 0.0890(2) 0.0217(5) Uani 1 1 d . . . . .
H15 H 0.521430 0.156918 0.070731 0.026 Uiso 1 1 calc R U . . .
C8 C 0.55965(13) 0.50978(18) 0.2679(2) 0.0184(5) Uani 1 1 d . . . . .
C2 C 0.68903(14) 0.2466(2) 0.6072(2) 0.0224(5) Uani 1 1 d . . . . .
H2 H 0.701084 0.200181 0.673134 0.027 Uiso 1 1 calc R U . . .
C4 C 0.71691(13) 0.39075(19) 0.5148(2) 0.0202(5) Uani 1 1 d . . . . .
H4 H 0.748948 0.444796 0.517455 0.024 Uiso 1 1 calc R U . . .
C12 C 0.65707(13) 0.3660(2) 0.1409(2) 0.0213(5) Uani 1 1 d . . . . .
H12 H 0.691387 0.421411 0.158787 0.026 Uiso 1 1 calc R U . . .
C10 C 0.500000 0.6764(3) 0.250000 0.0253(7) Uani 1 2 d S T P . .
H10 H 0.500000 0.752450 0.249998 0.030 Uiso 1 2 calc R U P . .
C13 C 0.64927(15) 0.2849(2) 0.0611(2) 0.0248(5) Uani 1 1 d . . . . .
H13 H 0.678416 0.284329 0.024604 0.030 Uiso 1 1 calc R U . . .
C1 C 0.62342(14) 0.2372(2) 0.5016(2) 0.0213(5) Uani 1 1 d . . . . .
H1A H 0.591053 0.182766 0.496751 0.026 Uiso 1 1 calc R U . . .
C6 C 0.62763(13) 0.44415(18) 0.2969(2) 0.0181(5) Uani 1 1 d . . . . .
C3 C 0.73659(14) 0.3255(2) 0.6143(2) 0.0214(5) Uani 1 1 d . . . . .
H3 H 0.781763 0.334824 0.685728 0.026 Uiso 1 1 calc R U . . .
C14 C 0.59858(15) 0.2050(2) 0.0354(2) 0.0238(5) Uani 1 1 d . . . . .
H14 H 0.592888 0.147954 -0.017433 0.029 Uiso 1 1 calc R U . . .
C9 C 0.55972(14) 0.62115(19) 0.2642(2) 0.0233(5) Uani 1 1 d . . . . .
H9 H 0.600312 0.658691 0.271285 0.028 Uiso 1 1 calc R U . . .
C7 C 0.68971(14) 0.5213(2) 0.3197(2) 0.0220(5) Uani 1 1 d . . . . .
H7A H 0.698653 0.570401 0.385112 0.033 Uiso 1 1 calc R U . . .
H7B H 0.676282 0.562382 0.246551 0.033 Uiso 1 1 calc R U . . .
H7C H 0.733564 0.479905 0.341816 0.033 Uiso 1 1 calc R U . . .
O3 O 0.43906(11) -0.10879(18) 0.31624(19) 0.0377(5) Uani 1 1 d . . . . .


_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
Ni1 O1 2.064(2) . ?
Ni1 N3 2.040(3) . ?
Ni1 N1 2.101(2) . ?
Ni1 N1 2.101(2) 2_655 ?
Ni1 N2 2.111(2) 2_655 ?
Ni1 N2 2.112(2) . ?
Cl1 O2 1.4579(18) . ?
Cl1 O4 1.4386(18) . ?
Cl1 O5 1.439(2) . ?
Cl1 O3 1.434(2) . ?
O1 H1 0.8400 . ?
O1 H1 0.8400 2_655 ?
N3 C8 1.360(3) 2_655 ?
N3 C8 1.360(3) . ?
N1 C11 1.356(3) . ?
N1 C15 1.355(3) . ?
N2 C5 1.355(3) . ?
N2 C1 1.345(3) . ?
C5 C4 1.395(3) . ?
C5 C6 1.548(3) . ?
C11 C12 1.397(3) . ?
C11 C6 1.549(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(4) . ?
C8 C6 1.543(3) . ?
C8 C9 1.392(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.386(4) . ?
C2 C3 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.381(3) . ?
C10 C9 1.381(3) 2_655 ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C1 H1A 0.9500 . ?
C6 C7 1.545(3) . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
O1 Ni1 N1 89.21(5) . . ?
O1 Ni1 N1 89.21(5) . 2_655 ?
O1 Ni1 N2 93.01(5) . 2_655 ?
O1 Ni1 N2 93.01(5) . . ?
N3 Ni1 O1 180.0 . . ?
N3 Ni1 N1 90.79(5) . 2_655 ?
N3 Ni1 N1 90.79(5) . . ?
N3 Ni1 N2 86.99(5) . . ?
N3 Ni1 N2 86.99(5) . 2_655 ?
N1 Ni1 N1 178.43(10) 2_655 . ?
N1 Ni1 N2 98.42(8) . 2_655 ?
N1 Ni1 N2 81.66(8) . . ?
N1 Ni1 N2 98.42(8) 2_655 . ?
N1 Ni1 N2 81.66(8) 2_655 2_655 ?
N2 Ni1 N2 173.98(10) 2_655 . ?
O4 Cl1 O2 109.21(11) . . ?
O4 Cl1 O5 109.35(11) . . ?
O5 Cl1 O2 108.42(12) . . ?
O3 Cl1 O2 109.49(12) . . ?
O3 Cl1 O4 109.90(13) . . ?
O3 Cl1 O5 110.44(13) . . ?
Ni1 O1 H1 109.472(5) . 2_655 ?
Ni1 O1 H1 109.5 . . ?
H1 O1 H1 141.1 . 2_655 ?
C8 N3 Ni1 120.01(14) 2_655 . ?
C8 N3 Ni1 120.01(14) . . ?
C8 N3 C8 120.0(3) 2_655 . ?
C11 N1 Ni1 119.50(15) . . ?
C15 N1 Ni1 122.24(16) . . ?
C15 N1 C11 118.2(2) . . ?
C5 N2 Ni1 118.79(15) . . ?
C1 N2 Ni1 122.97(16) . . ?
C1 N2 C5 118.2(2) . . ?
N2 C5 C4 121.2(2) . . ?
N2 C5 C6 117.5(2) . . ?
C4 C5 C6 121.3(2) . . ?
N1 C11 C12 120.9(2) . . ?
N1 C11 C6 116.93(19) . . ?
C12 C11 C6 121.9(2) . . ?
N1 C15 H15 118.1 . . ?
N1 C15 C14 123.8(2) . . ?
C14 C15 H15 118.1 . . ?
N3 C8 C6 117.8(2) . . ?
N3 C8 C9 120.7(2) . . ?
C9 C8 C6 121.5(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.3(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 H10 120.0 2_655 . ?
C9 C10 C9 120.1(3) . 2_655 ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
N2 C1 C2 123.7(2) . . ?
N2 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C5 C6 C11 107.29(18) . . ?
C8 C6 C5 109.02(18) . . ?
C8 C6 C11 112.33(19) . . ?
C8 C6 C7 109.33(19) . . ?
C7 C6 C5 109.4(2) . . ?
C7 C6 C11 109.45(19) . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C15 C14 C13 117.9(2) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
Ni1 N3 C8 C6 -4.4(2) . . . . ?
Ni1 N3 C8 C9 177.84(16) . . . . ?
Ni1 N1 C11 C12 179.75(17) . . . . ?
Ni1 N1 C11 C6 5.1(3) . . . . ?
Ni1 N1 C15 C14 -177.8(2) . . . . ?
Ni1 N2 C5 C4 175.62(16) . . . . ?
Ni1 N2 C5 C6 -6.2(3) . . . . ?
Ni1 N2 C1 C2 -175.67(18) . . . . ?
N3 C8 C6 C5 -57.8(3) . . . . ?
N3 C8 C6 C11 61.0(2) . . . . ?
N3 C8 C6 C7 -177.33(18) . . . . ?
N3 C8 C9 C10 4.3(3) . . . . ?
N1 C11 C12 C13 -3.0(4) . . . . ?
N1 C11 C6 C5 59.3(3) . . . . ?
N1 C11 C6 C8 -60.5(3) . . . . ?
N1 C11 C6 C7 177.8(2) . . . . ?
N1 C15 C14 C13 -0.8(4) . . . . ?
N2 C5 C4 C3 0.8(3) . . . . ?
N2 C5 C6 C11 -58.6(2) . . . . ?
N2 C5 C6 C8 63.3(3) . . . . ?
N2 C5 C6 C7 -177.20(19) . . . . ?
C5 N2 C1 C2 1.9(3) . . . . ?
C5 C4 C3 C2 0.7(3) . . . . ?
C11 N1 C15 C14 -1.6(4) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C15 N1 C11 C12 3.5(3) . . . . ?
C15 N1 C11 C6 -171.1(2) . . . . ?
C8 N3 C8 C6 175.6(2) 2_655 . . . ?
C8 N3 C8 C9 -2.15(16) 2_655 . . . ?
C4 C5 C6 C11 119.6(2) . . . . ?
C4 C5 C6 C8 -118.5(2) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C12 C11 C6 C5 -115.3(2) . . . . ?
C12 C11 C6 C8 124.9(2) . . . . ?
C12 C11 C6 C7 3.2(3) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C1 N2 C5 C4 -2.0(3) . . . . ?
C1 N2 C5 C6 176.2(2) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C6 C5 C4 C3 -177.3(2) . . . . ?
C6 C11 C12 C13 171.4(2) . . . . ?
C6 C8 C9 C10 -173.42(18) . . . . ?
C3 C2 C1 N2 -0.4(4) . . . . ?
C9 C8 C6 C5 119.9(2) . . . . ?
C9 C8 C6 C11 -121.3(2) . . . . ?
C9 C8 C6 C7 0.4(3) . . . . ?
C9 C10 C9 C8 -2.09(16) 2_655 . . . ?

_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_230329n-1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2257789'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H36 Fe N13 Ni'
_chemical_formula_sum            'C51 H36 Fe N13 Ni'
_chemical_formula_weight         945.49
_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 0.0137 0.0067 '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'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4824(11)
_cell_length_b                   14.1597(12)
_cell_length_c                   25.064(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.266(4)
_cell_angle_gamma                90
_cell_volume                     4675.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9072
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.02
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.179
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.3916
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1555 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.5218.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62227
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.096
_diffrn_reflns_theta_max         53.096
_diffrn_reflns_theta_min         2.918
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6592
_reflns_number_total             8249
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.075
_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)+(0.0492P)²+26.7369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C31(H31),
  C32(H32), C33(H33), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ni1 Ni 0.79917(5) 0.50123(5) 0.35215(3) 0.01931(18) Uani 1 1 d . . . . .
Fe1 Fe 0.71144(5) 0.49317(5) 0.14761(3) 0.02101(19) Uani 1 1 d . . . . .
N1 N 0.7754(3) 0.5135(3) 0.27093(17) 0.0273(10) Uani 1 1 d . . . . .
N2 N 0.9340(5) 0.5296(4) 0.1371(3) 0.073(2) Uani 1 1 d . . . . .
N3 N 0.4963(4) 0.4526(4) 0.1692(2) 0.0389(12) Uani 1 1 d . . . . .
N4 N 0.6693(3) 0.4804(3) 0.06957(16) 0.0227(9) Uani 1 1 d . . . . .
N5 N 0.7315(3) 0.3582(3) 0.14141(16) 0.0222(9) Uani 1 1 d . . . . .
N6 N 0.6758(3) 0.6227(3) 0.12974(16) 0.0239(9) Uani 1 1 d . . . . .
N7 N 0.7203(3) 0.2320(3) 0.08363(16) 0.0242(9) Uani 1 1 d . . . . .
N8 N 0.6204(4) 0.7300(3) 0.06122(18) 0.0313(10) Uani 1 1 d . . . . .
N9 N 0.8298(3) 0.4829(3) 0.43484(15) 0.0190(8) Uani 1 1 d . . . . .
N10 N 0.8790(3) 0.6289(3) 0.36306(16) 0.0218(9) Uani 1 1 d . . . . .
N11 N 0.6791(3) 0.5936(3) 0.35905(17) 0.0239(9) Uani 1 1 d . . . . .
N12 N 0.9225(3) 0.4067(3) 0.35139(16) 0.0213(9) Uani 1 1 d . . . . .
N13 N 0.7144(3) 0.3771(3) 0.34463(16) 0.0217(9) Uani 1 1 d . . . . .
C1 C 0.7527(4) 0.5063(3) 0.2239(2) 0.0246(11) Uani 1 1 d . . . . .
C2 C 0.8530(5) 0.5172(4) 0.1411(3) 0.0389(15) Uani 1 1 d . . . . .
C3 C 0.5744(5) 0.4678(4) 0.1597(2) 0.0278(12) Uani 1 1 d . . . . .
C4 C 0.7623(4) 0.2793(3) 0.17293(19) 0.0210(10) Uani 1 1 d . . . . .
C5 C 0.7952(4) 0.2686(3) 0.2295(2) 0.0244(11) Uani 1 1 d . . . . .
H5 H 0.798867 0.320687 0.253761 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8222(4) 0.1773(4) 0.2484(2) 0.0260(11) Uani 1 1 d . . . . .
H6 H 0.846297 0.167162 0.286458 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8146(4) 0.1010(4) 0.2127(2) 0.0299(12) Uani 1 1 d . . . . .
H7 H 0.833701 0.040106 0.227289 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7803(4) 0.1104(4) 0.1569(2) 0.0251(11) Uani 1 1 d . . . . .
H8 H 0.773472 0.057208 0.133270 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7560(4) 0.2016(3) 0.1367(2) 0.0221(10) Uani 1 1 d . . . . .
C10 C 0.7067(4) 0.3240(4) 0.0892(2) 0.0239(11) Uani 1 1 d . . . . .
C11 C 0.6694(4) 0.3944(4) 0.0472(2) 0.0257(11) Uani 1 1 d . . . . .
C12 C 0.6346(4) 0.3818(4) -0.0087(2) 0.0307(12) Uani 1 1 d . . . . .
H12 H 0.630864 0.320680 -0.024632 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6053(4) 0.4618(4) -0.0406(2) 0.0327(13) Uani 1 1 d . . . . .
H13 H 0.583822 0.455487 -0.079058 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6073(4) 0.5511(4) -0.0167(2) 0.0315(12) Uani 1 1 d . . . . .
H14 H 0.587124 0.605370 -0.038562 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6391(4) 0.5590(4) 0.0393(2) 0.0268(11) Uani 1 1 d . . . . .
C16 C 0.6440(4) 0.6409(4) 0.0746(2) 0.0261(11) Uani 1 1 d . . . . .
C17 C 0.6396(4) 0.7747(4) 0.1119(2) 0.0270(11) Uani 1 1 d . . . . .
C18 C 0.6722(4) 0.7096(4) 0.1543(2) 0.0248(11) Uani 1 1 d . . . . .
C19 C 0.6959(4) 0.7367(4) 0.2090(2) 0.0264(11) Uani 1 1 d . . . . .
H19 H 0.718434 0.692097 0.237287 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6851(4) 0.8321(4) 0.2203(2) 0.0318(12) Uani 1 1 d . . . . .
H20 H 0.700647 0.853313 0.257097 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6518(4) 0.8970(4) 0.1783(2) 0.0332(13) Uani 1 1 d . . . . .
H21 H 0.644205 0.961228 0.187583 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6293(4) 0.8717(4) 0.1237(2) 0.0325(13) Uani 1 1 d . . . . .
H22 H 0.608023 0.916883 0.095561 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5888(4) 0.5943(4) 0.3232(2) 0.0284(12) Uani 1 1 d . . . . .
H23 H 0.583187 0.561233 0.289680 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5033(4) 0.6412(4) 0.3330(3) 0.0369(14) Uani 1 1 d . . . . .
H24 H 0.441511 0.642849 0.306394 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5124(4) 0.6853(4) 0.3830(3) 0.0424(15) Uani 1 1 d . . . . .
H25 H 0.454737 0.713808 0.392418 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6053(4) 0.6880(4) 0.4195(3) 0.0370(14) Uani 1 1 d . . . . .
H26 H 0.611941 0.719089 0.453612 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6890(4) 0.6443(4) 0.4053(2) 0.0266(11) Uani 1 1 d . . . . .
C28 C 0.7965(4) 0.6544(4) 0.4408(2) 0.0275(12) Uani 1 1 d . . . . .
C29 C 0.7958(4) 0.7295(4) 0.4851(2) 0.0341(13) Uani 1 1 d . . . . .
H29A H 0.771303 0.789583 0.467807 0.051 Uiso 1 1 calc R U . . .
H29B H 0.864721 0.737742 0.506906 0.051 Uiso 1 1 calc R U . . .
H29C H 0.750775 0.708954 0.508883 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8332(4) 0.5590(4) 0.4678(2) 0.0247(11) Uani 1 1 d . . . . .
C31 C 0.8674(4) 0.5508(4) 0.5237(2) 0.0320(13) Uani 1 1 d . . . . .
H31 H 0.869925 0.604540 0.546636 0.038 Uiso 1 1 calc R U . . .
C32 C 0.8978(4) 0.4637(4) 0.5458(2) 0.0335(13) Uani 1 1 d . . . . .
H32 H 0.923062 0.457398 0.583972 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8916(4) 0.3860(4) 0.5123(2) 0.0293(12) Uani 1 1 d . . . . .
H33 H 0.911209 0.325459 0.527237 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8559(4) 0.3972(4) 0.4561(2) 0.0246(11) Uani 1 1 d . . . . .
C35 C 0.8501(4) 0.3130(3) 0.4170(2) 0.0245(11) Uani 1 1 d . . . . .
C36 C 0.8741(4) 0.2211(4) 0.4503(2) 0.0326(13) Uani 1 1 d . . . . .
H36A H 0.943132 0.224410 0.472706 0.049 Uiso 1 1 calc R U . . .
H36B H 0.868913 0.167173 0.425376 0.049 Uiso 1 1 calc R U . . .
H36C H 0.825583 0.213278 0.474085 0.049 Uiso 1 1 calc R U . . .
C37 C 0.7453(4) 0.3033(4) 0.37776(19) 0.0226(11) Uani 1 1 d . . . . .
C38 C 0.6888(4) 0.2202(4) 0.3737(2) 0.0300(12) Uani 1 1 d . . . . .
H38 H 0.711268 0.169243 0.397849 0.036 Uiso 1 1 calc R U . . .
C39 C 0.5998(4) 0.2119(4) 0.3344(2) 0.0319(13) Uani 1 1 d . . . . .
H39 H 0.560097 0.155985 0.331892 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5696(4) 0.2865(4) 0.2990(2) 0.0310(12) Uani 1 1 d . . . . .
H40 H 0.510038 0.282330 0.270969 0.037 Uiso 1 1 calc R U . . .
C41 C 0.6280(4) 0.3663(4) 0.3054(2) 0.0281(12) Uani 1 1 d . . . . .
H41 H 0.607125 0.417403 0.281027 0.034 Uiso 1 1 calc R U . . .
C42 C 0.9294(4) 0.3260(3) 0.38141(19) 0.0215(10) Uani 1 1 d . . . . .
C43 C 1.0021(4) 0.2585(4) 0.3779(2) 0.0287(12) Uani 1 1 d . . . . .
H43 H 1.005258 0.201707 0.398299 0.034 Uiso 1 1 calc R U . . .
C44 C 1.0701(4) 0.2739(4) 0.3445(2) 0.0338(13) Uani 1 1 d . . . . .
H44 H 1.120540 0.228147 0.342337 0.041 Uiso 1 1 calc R U . . .
C45 C 1.0644(4) 0.3553(4) 0.3148(2) 0.0317(12) Uani 1 1 d . . . . .
H45 H 1.111145 0.367843 0.292175 0.038 Uiso 1 1 calc R U . . .
C46 C 0.9874(4) 0.4196(4) 0.3187(2) 0.0269(11) Uani 1 1 d . . . . .
H46 H 0.981139 0.475084 0.296931 0.032 Uiso 1 1 calc R U . . .
C47 C 0.9342(4) 0.6585(4) 0.3272(2) 0.0266(11) Uani 1 1 d . . . . .
H47 H 0.939337 0.618689 0.297371 0.032 Uiso 1 1 calc R U . . .
C48 C 0.9835(4) 0.7448(4) 0.3323(2) 0.0303(12) Uani 1 1 d . . . . .
H48 H 1.022477 0.763251 0.306609 0.036 Uiso 1 1 calc R U . . .
C49 C 0.9755(4) 0.8036(4) 0.3749(2) 0.0315(12) Uani 1 1 d . . . . .
H49 H 1.010123 0.862437 0.379661 0.038 Uiso 1 1 calc R U . . .
C50 C 0.9160(4) 0.7750(4) 0.4106(2) 0.0308(12) Uani 1 1 d . . . . .
H50 H 0.907701 0.814912 0.439780 0.037 Uiso 1 1 calc R U . . .
C51 C 0.8684(4) 0.6874(4) 0.4035(2) 0.0242(11) Uani 1 1 d . . . . .


_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
Ni1 N1 2.000(4) . ?
Ni1 N9 2.042(4) . ?
Ni1 N10 2.092(4) . ?
Ni1 N11 2.117(4) . ?
Ni1 N12 2.138(4) . ?
Ni1 N13 2.083(4) . ?
Fe1 N4 1.926(4) . ?
Fe1 N5 1.941(4) . ?
Fe1 N6 1.924(4) . ?
Fe1 C1 1.884(5) . ?
Fe1 C2 1.979(6) . ?
Fe1 C3 1.968(6) . ?
N1 C1 1.157(7) . ?
N2 C2 1.131(8) . ?
N3 C3 1.148(7) . ?
N4 C11 1.340(6) . ?
N4 C15 1.360(6) . ?
N5 C4 1.380(6) . ?
N5 C10 1.368(6) . ?
N6 C16 1.380(6) . ?
N6 C18 1.381(6) . ?
N7 C9 1.383(6) . ?
N7 C10 1.327(6) . ?
N8 C16 1.327(7) . ?
N8 C17 1.394(7) . ?
N9 C30 1.353(6) . ?
N9 C34 1.342(6) . ?
N10 C47 1.350(7) . ?
N10 C51 1.340(6) . ?
N11 C23 1.351(6) . ?
N11 C27 1.346(6) . ?
N12 C42 1.360(6) . ?
N12 C46 1.333(6) . ?
N13 C37 1.344(6) . ?
N13 C41 1.364(6) . ?
C4 C5 1.401(7) . ?
C4 C9 1.418(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(7) . ?
C10 C11 1.460(7) . ?
C11 C12 1.391(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(7) . ?
C15 C16 1.451(7) . ?
C17 C18 1.405(7) . ?
C17 C22 1.417(7) . ?
C18 C19 1.392(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.397(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(8) . ?
C27 C28 1.538(7) . ?
C28 C29 1.538(7) . ?
C28 C30 1.546(7) . ?
C28 C51 1.555(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.383(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(7) . ?
C34 C35 1.535(7) . ?
C35 C36 1.543(7) . ?
C35 C37 1.548(7) . ?
C35 C42 1.543(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.394(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.365(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.399(7) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.384(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(7) . ?

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 Ni1 N9 176.62(17) . . ?
N1 Ni1 N10 91.42(17) . . ?
N1 Ni1 N11 93.99(17) . . ?
N1 Ni1 N12 90.10(16) . . ?
N1 Ni1 N13 90.85(17) . . ?
N9 Ni1 N10 89.41(15) . . ?
N9 Ni1 N11 89.37(16) . . ?
N9 Ni1 N12 86.53(15) . . ?
N9 Ni1 N13 88.48(16) . . ?
N10 Ni1 N11 80.59(15) . . ?
N10 Ni1 N12 99.35(15) . . ?
N11 Ni1 N12 175.90(16) . . ?
N13 Ni1 N10 176.50(16) . . ?
N13 Ni1 N11 96.59(16) . . ?
N13 Ni1 N12 83.31(15) . . ?
N4 Fe1 N5 80.91(17) . . ?
N4 Fe1 C2 90.8(2) . . ?
N4 Fe1 C3 93.16(19) . . ?
N5 Fe1 C2 90.5(2) . . ?
N5 Fe1 C3 89.1(2) . . ?
N6 Fe1 N4 81.27(17) . . ?
N6 Fe1 N5 162.15(17) . . ?
N6 Fe1 C2 90.8(2) . . ?
N6 Fe1 C3 90.8(2) . . ?
C1 Fe1 N4 179.7(2) . . ?
C1 Fe1 N5 99.34(19) . . ?
C1 Fe1 N6 98.48(19) . . ?
C1 Fe1 C2 89.1(3) . . ?
C1 Fe1 C3 86.9(2) . . ?
C3 Fe1 C2 175.9(2) . . ?
C1 N1 Ni1 168.3(4) . . ?
C11 N4 Fe1 119.0(3) . . ?
C11 N4 C15 122.5(4) . . ?
C15 N4 Fe1 118.5(3) . . ?
C4 N5 Fe1 141.4(3) . . ?
C10 N5 Fe1 114.5(3) . . ?
C10 N5 C4 104.1(4) . . ?
C16 N6 Fe1 114.8(3) . . ?
C16 N6 C18 104.3(4) . . ?
C18 N6 Fe1 140.9(3) . . ?
C10 N7 C9 103.4(4) . . ?
C16 N8 C17 102.3(4) . . ?
C30 N9 Ni1 119.5(3) . . ?
C34 N9 Ni1 119.8(3) . . ?
C34 N9 C30 120.3(4) . . ?
C47 N10 Ni1 121.5(3) . . ?
C51 N10 Ni1 119.9(3) . . ?
C51 N10 C47 118.4(4) . . ?
C23 N11 Ni1 123.1(3) . . ?
C27 N11 Ni1 117.5(3) . . ?
C27 N11 C23 118.7(4) . . ?
C42 N12 Ni1 118.9(3) . . ?
C46 N12 Ni1 122.3(3) . . ?
C46 N12 C42 118.6(4) . . ?
C37 N13 Ni1 120.5(3) . . ?
C37 N13 C41 117.6(4) . . ?
C41 N13 Ni1 121.8(3) . . ?
N1 C1 Fe1 178.1(5) . . ?
N2 C2 Fe1 179.0(6) . . ?
N3 C3 Fe1 176.9(5) . . ?
N5 C4 C5 131.2(4) . . ?
N5 C4 C9 106.9(4) . . ?
C5 C4 C9 121.9(4) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 C4 116.6(5) . . ?
C6 C5 H5 121.7 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 118.7 . . ?
C8 C7 C6 122.6(5) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 H8 121.4 . . ?
C7 C8 C9 117.2(5) . . ?
C9 C8 H8 121.4 . . ?
N7 C9 C4 109.6(4) . . ?
N7 C9 C8 129.9(4) . . ?
C8 C9 C4 120.4(4) . . ?
N5 C10 C11 115.2(4) . . ?
N7 C10 N5 115.9(4) . . ?
N7 C10 C11 128.9(5) . . ?
N4 C11 C10 110.4(4) . . ?
N4 C11 C12 120.5(5) . . ?
C12 C11 C10 129.1(5) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.9(5) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.6 . . ?
N4 C15 C14 119.4(5) . . ?
N4 C15 C16 110.1(4) . . ?
C14 C15 C16 130.5(5) . . ?
N6 C16 C15 115.2(4) . . ?
N8 C16 N6 116.0(5) . . ?
N8 C16 C15 128.8(5) . . ?
N8 C17 C18 111.0(4) . . ?
N8 C17 C22 128.5(5) . . ?
C18 C17 C22 120.5(5) . . ?
N6 C18 C17 106.4(4) . . ?
N6 C18 C19 131.4(5) . . ?
C19 C18 C17 122.2(5) . . ?
C18 C19 H19 121.5 . . ?
C18 C19 C20 117.1(5) . . ?
C20 C19 H19 121.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(5) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.9(5) . . ?
C22 C21 H21 118.6 . . ?
C17 C22 H22 121.8 . . ?
C21 C22 C17 116.4(5) . . ?
C21 C22 H22 121.8 . . ?
N11 C23 H23 118.4 . . ?
N11 C23 C24 123.1(5) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 H24 121.4 . . ?
C25 C24 C23 117.1(5) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(6) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.1(5) . . ?
C27 C26 H26 120.5 . . ?
N11 C27 C26 121.1(5) . . ?
N11 C27 C28 117.3(4) . . ?
C26 C27 C28 121.6(5) . . ?
C27 C28 C29 109.4(4) . . ?
C27 C28 C30 110.3(4) . . ?
C27 C28 C51 108.1(4) . . ?
C29 C28 C30 109.8(4) . . ?
C29 C28 C51 109.1(4) . . ?
C30 C28 C51 110.1(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N9 C30 C28 117.6(4) . . ?
N9 C30 C31 120.9(5) . . ?
C31 C30 C28 121.6(5) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(5) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.1(5) . . ?
C34 C33 H33 120.4 . . ?
N9 C34 C33 120.5(5) . . ?
N9 C34 C35 118.4(4) . . ?
C33 C34 C35 121.0(5) . . ?
C34 C35 C36 109.5(4) . . ?
C34 C35 C37 113.0(4) . . ?
C34 C35 C42 109.2(4) . . ?
C36 C35 C37 109.1(4) . . ?
C36 C35 C42 108.8(4) . . ?
C42 C35 C37 107.1(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N13 C37 C35 116.4(4) . . ?
N13 C37 C38 121.2(5) . . ?
C38 C37 C35 122.2(5) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(5) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(5) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.2(5) . . ?
C41 C40 H40 120.9 . . ?
N13 C41 C40 124.0(5) . . ?
N13 C41 H41 118.0 . . ?
C40 C41 H41 118.0 . . ?
N12 C42 C35 116.5(4) . . ?
N12 C42 C43 120.7(5) . . ?
C43 C42 C35 122.8(5) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(5) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.9(5) . . ?
C46 C45 H45 121.1 . . ?
N12 C46 C45 123.2(5) . . ?
N12 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
N10 C47 H47 118.9 . . ?
N10 C47 C48 122.3(5) . . ?
C48 C47 H47 118.9 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(5) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.4(5) . . ?
C50 C49 H49 120.8 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.6(5) . . ?
C51 C50 H50 120.2 . . ?
N10 C51 C28 116.8(4) . . ?
N10 C51 C50 121.8(5) . . ?
C50 C51 C28 121.3(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
Ni1 N9 C30 C28 9.7(6) . . . . ?
Ni1 N9 C30 C31 -171.0(4) . . . . ?
Ni1 N9 C34 C33 170.5(4) . . . . ?
Ni1 N9 C34 C35 -6.8(6) . . . . ?
Ni1 N10 C47 C48 176.8(4) . . . . ?
Ni1 N10 C51 C28 0.8(6) . . . . ?
Ni1 N10 C51 C50 -176.8(4) . . . . ?
Ni1 N11 C23 C24 167.2(4) . . . . ?
Ni1 N11 C27 C26 -163.6(4) . . . . ?
Ni1 N11 C27 C28 18.1(6) . . . . ?
Ni1 N12 C42 C35 -4.1(5) . . . . ?
Ni1 N12 C42 C43 173.6(3) . . . . ?
Ni1 N12 C46 C45 -175.5(4) . . . . ?
Ni1 N13 C37 C35 -5.5(6) . . . . ?
Ni1 N13 C37 C38 179.2(4) . . . . ?
Ni1 N13 C41 C40 -179.7(4) . . . . ?
Fe1 N4 C11 C10 -1.8(6) . . . . ?
Fe1 N4 C11 C12 176.7(4) . . . . ?
Fe1 N4 C15 C14 -179.1(4) . . . . ?
Fe1 N4 C15 C16 -0.9(6) . . . . ?
Fe1 N5 C4 C5 -0.3(9) . . . . ?
Fe1 N5 C4 C9 179.9(4) . . . . ?
Fe1 N5 C10 N7 179.5(3) . . . . ?
Fe1 N5 C10 C11 0.0(6) . . . . ?
Fe1 N6 C16 N8 -179.0(4) . . . . ?
Fe1 N6 C16 C15 2.1(6) . . . . ?
Fe1 N6 C18 C17 177.9(4) . . . . ?
Fe1 N6 C18 C19 -0.8(10) . . . . ?
N4 C11 C12 C13 3.5(8) . . . . ?
N4 C15 C16 N6 -0.8(6) . . . . ?
N4 C15 C16 N8 -179.5(5) . . . . ?
N5 C4 C5 C6 -179.3(5) . . . . ?
N5 C4 C9 N7 -0.9(5) . . . . ?
N5 C4 C9 C8 -178.5(5) . . . . ?
N5 C10 C11 N4 1.1(6) . . . . ?
N5 C10 C11 C12 -177.2(5) . . . . ?
N6 C18 C19 C20 179.1(5) . . . . ?
N7 C10 C11 N4 -178.3(5) . . . . ?
N7 C10 C11 C12 3.4(9) . . . . ?
N8 C17 C18 N6 1.4(6) . . . . ?
N8 C17 C18 C19 -179.8(5) . . . . ?
N8 C17 C22 C21 178.8(5) . . . . ?
N9 C30 C31 C32 -0.3(8) . . . . ?
N9 C34 C35 C36 -175.0(4) . . . . ?
N9 C34 C35 C37 -53.2(6) . . . . ?
N9 C34 C35 C42 65.9(6) . . . . ?
N10 C47 C48 C49 -0.8(8) . . . . ?
N11 C23 C24 C25 -2.7(8) . . . . ?
N11 C27 C28 C29 169.0(5) . . . . ?
N11 C27 C28 C30 -70.1(6) . . . . ?
N11 C27 C28 C51 50.3(6) . . . . ?
N12 C42 C43 C44 1.6(7) . . . . ?
N13 C37 C38 C39 1.0(8) . . . . ?
C4 N5 C10 N7 -1.5(6) . . . . ?
C4 N5 C10 C11 179.0(4) . . . . ?
C4 C5 C6 C7 -1.3(8) . . . . ?
C5 C4 C9 N7 179.3(4) . . . . ?
C5 C4 C9 C8 1.7(8) . . . . ?
C5 C6 C7 C8 0.1(8) . . . . ?
C6 C7 C8 C9 2.1(8) . . . . ?
C7 C8 C9 N7 -179.9(5) . . . . ?
C7 C8 C9 C4 -2.9(7) . . . . ?
C9 N7 C10 N5 1.0(6) . . . . ?
C9 N7 C10 C11 -179.6(5) . . . . ?
C9 C4 C5 C6 0.5(7) . . . . ?
C10 N5 C4 C5 -178.8(5) . . . . ?
C10 N5 C4 C9 1.4(5) . . . . ?
C10 N7 C9 C4 0.0(5) . . . . ?
C10 N7 C9 C8 177.3(5) . . . . ?
C10 C11 C12 C13 -178.3(5) . . . . ?
C11 N4 C15 C14 -0.1(8) . . . . ?
C11 N4 C15 C16 178.1(5) . . . . ?
C11 C12 C13 C14 -2.5(8) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C13 C14 C15 N4 1.1(8) . . . . ?
C13 C14 C15 C16 -176.7(6) . . . . ?
C14 C15 C16 N6 177.2(5) . . . . ?
C14 C15 C16 N8 -1.5(10) . . . . ?
C15 N4 C11 C10 179.2(5) . . . . ?
C15 N4 C11 C12 -2.3(8) . . . . ?
C16 N6 C18 C17 -0.9(5) . . . . ?
C16 N6 C18 C19 -179.5(5) . . . . ?
C16 N8 C17 C18 -1.3(6) . . . . ?
C16 N8 C17 C22 179.2(6) . . . . ?
C17 N8 C16 N6 0.8(6) . . . . ?
C17 N8 C16 C15 179.5(5) . . . . ?
C17 C18 C19 C20 0.6(8) . . . . ?
C18 N6 C16 N8 0.1(6) . . . . ?
C18 N6 C16 C15 -178.8(4) . . . . ?
C18 C17 C22 C21 -0.7(8) . . . . ?
C18 C19 C20 C21 0.1(8) . . . . ?
C19 C20 C21 C22 -1.1(9) . . . . ?
C20 C21 C22 C17 1.3(8) . . . . ?
C22 C17 C18 N6 -179.1(5) . . . . ?
C22 C17 C18 C19 -0.3(8) . . . . ?
C23 N11 C27 C26 7.4(8) . . . . ?
C23 N11 C27 C28 -170.8(5) . . . . ?
C23 C24 C25 C26 4.8(9) . . . . ?
C24 C25 C26 C27 -1.0(9) . . . . ?
C25 C26 C27 N11 -5.3(9) . . . . ?
C25 C26 C27 C28 172.8(5) . . . . ?
C26 C27 C28 C29 -9.2(7) . . . . ?
C26 C27 C28 C30 111.7(6) . . . . ?
C26 C27 C28 C51 -127.9(5) . . . . ?
C27 N11 C23 C24 -3.4(8) . . . . ?
C27 C28 C30 N9 53.5(6) . . . . ?
C27 C28 C30 C31 -125.8(5) . . . . ?
C27 C28 C51 N10 -62.1(6) . . . . ?
C27 C28 C51 C50 115.4(5) . . . . ?
C28 C30 C31 C32 179.0(5) . . . . ?
C29 C28 C30 N9 174.2(4) . . . . ?
C29 C28 C30 C31 -5.1(7) . . . . ?
C29 C28 C51 N10 179.0(4) . . . . ?
C29 C28 C51 C50 -3.5(7) . . . . ?
C30 N9 C34 C33 -3.1(7) . . . . ?
C30 N9 C34 C35 179.6(4) . . . . ?
C30 C28 C51 N10 58.4(6) . . . . ?
C30 C28 C51 C50 -124.1(5) . . . . ?
C30 C31 C32 C33 -1.6(8) . . . . ?
C31 C32 C33 C34 1.1(8) . . . . ?
C32 C33 C34 N9 1.2(8) . . . . ?
C32 C33 C34 C35 178.4(5) . . . . ?
C33 C34 C35 C36 7.7(7) . . . . ?
C33 C34 C35 C37 129.5(5) . . . . ?
C33 C34 C35 C42 -111.4(5) . . . . ?
C34 N9 C30 C28 -176.7(4) . . . . ?
C34 N9 C30 C31 2.6(7) . . . . ?
C34 C35 C37 N13 59.7(6) . . . . ?
C34 C35 C37 C38 -125.1(5) . . . . ?
C34 C35 C42 N12 -57.2(5) . . . . ?
C34 C35 C42 C43 125.3(5) . . . . ?
C35 C37 C38 C39 -174.1(5) . . . . ?
C35 C42 C43 C44 179.0(5) . . . . ?
C36 C35 C37 N13 -178.2(4) . . . . ?
C36 C35 C37 C38 -3.0(7) . . . . ?
C36 C35 C42 N12 -176.7(4) . . . . ?
C36 C35 C42 C43 5.8(6) . . . . ?
C37 N13 C41 C40 2.2(7) . . . . ?
C37 C35 C42 N12 65.5(5) . . . . ?
C37 C35 C42 C43 -112.1(5) . . . . ?
C37 C38 C39 C40 1.3(8) . . . . ?
C38 C39 C40 C41 -1.8(8) . . . . ?
C39 C40 C41 N13 0.1(8) . . . . ?
C41 N13 C37 C35 172.7(4) . . . . ?
C41 N13 C37 C38 -2.6(7) . . . . ?
C42 N12 C46 C45 -1.9(7) . . . . ?
C42 C35 C37 N13 -60.6(5) . . . . ?
C42 C35 C37 C38 114.7(5) . . . . ?
C42 C43 C44 C45 -0.8(8) . . . . ?
C43 C44 C45 C46 -1.2(8) . . . . ?
C44 C45 C46 N12 2.6(8) . . . . ?
C46 N12 C42 C35 -177.9(4) . . . . ?
C46 N12 C42 C43 -0.3(7) . . . . ?
C47 N10 C51 C28 174.7(4) . . . . ?
C47 N10 C51 C50 -2.8(7) . . . . ?
C47 C48 C49 C50 -1.5(8) . . . . ?
C48 C49 C50 C51 1.7(8) . . . . ?
C49 C50 C51 N10 0.5(8) . . . . ?
C49 C50 C51 C28 -176.9(5) . . . . ?
C51 N10 C47 C48 3.0(7) . . . . ?
C51 C28 C30 N9 -65.6(6) . . . . ?
C51 C28 C30 C31 115.0(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 184 electrons were 
found in a volume of 688Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.5[CH3OH], 1[CH3OH] per Asymmetric Unit 
which account for 180 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 219 59 '3 CH3OH'
2 0.000 0.500 0.000 219 59 '3 CH3OH'
3 0.500 0.500 0.500 125 33 '2 CH3OH'
4 0.500 1.000 0.000 125 34 '2 CH3OH'

_platon_squeeze_void_probe_radius 1.20
_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_230329m-1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2257790'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H36 Fe Mn N13'
_chemical_formula_sum            'C51 H36 Fe Mn N13'
_chemical_formula_weight         941.72
_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 0.0137 0.0067 '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'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5811(8)
_cell_length_b                   14.1770(8)
_cell_length_c                   25.3009(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.372(2)
_cell_angle_gamma                90
_cell_volume                     4758.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.80
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.431
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4854
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            70322
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.901
_diffrn_reflns_theta_min         2.898
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III 28detector'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8948
_reflns_number_total             10970
_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 V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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         -0.821
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+3.8702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C12(H12), C5(H5), C6(H6), C7(H7), C8(H8), C19(H19),
 C20(H20), C21(H21), C22(H22), C38(H38), C39(H39), C40(H40), C41(H41), C31(H31),
  C32(H32), C33(H33), C23(H23), C24(H24), C25(H25), C26(H26), C50(H50),
 C49(H49), C48(H48), C47(H47), C43(H43), C44(H44), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.28762(2) 0.50382(2) 0.85527(2) 0.02332(9) Uani 1 1 d . . . . .
Mn1 Mn 0.19829(2) 0.49275(2) 0.65151(2) 0.02064(8) Uani 1 1 d . . . . .
N3 N 0.0696(2) 0.46700(18) 0.87123(17) 0.0803(11) Uani 1 1 d . . . . .
N4 N 0.33315(14) 0.51767(12) 0.93249(8) 0.0252(4) Uani 1 1 d . . . . .
N7 N 0.28143(13) 0.76589(12) 0.91802(7) 0.0235(4) Uani 1 1 d . . . . .
N5 N 0.26791(13) 0.63907(12) 0.86078(7) 0.0229(4) Uani 1 1 d . . . . .
N6 N 0.32486(14) 0.37487(12) 0.87334(8) 0.0259(4) Uani 1 1 d . . . . .
C2 C 0.42136(18) 0.52910(15) 0.84023(9) 0.0269(5) Uani 1 1 d . . . . .
N13 N 0.07274(14) 0.59299(12) 0.64728(7) 0.0256(4) Uani 1 1 d . . . . .
N9 N 0.17156(12) 0.51586(12) 0.56581(7) 0.0203(3) Uani 1 1 d . . . . .
N10 N 0.31980(14) 0.39761(14) 0.64076(8) 0.0299(4) Uani 1 1 d . . . . .
N12 N 0.28428(12) 0.62227(12) 0.65843(7) 0.0220(4) Uani 1 1 d . . . . .
C15 C 0.36346(17) 0.44035(15) 0.96258(9) 0.0277(5) Uani 1 1 d . . . . .
C14 C 0.39552(18) 0.44791(17) 1.01837(10) 0.0334(5) Uani 1 1 d . . . . .
H14 H 0.415458 0.393623 1.040031 0.040 Uiso 1 1 calc R U . . .
C13 C 0.39771(18) 0.53696(18) 1.04175(10) 0.0330(5) Uani 1 1 d . . . . .
H13 H 0.420181 0.543647 1.079790 0.040 Uiso 1 1 calc R U . . .
C12 C 0.36724(17) 0.61664(17) 1.00993(9) 0.0292(5) Uani 1 1 d . . . . .
H12 H 0.370062 0.677713 1.025638 0.035 Uiso 1 1 calc R U . . .
C11 C 0.33267(16) 0.60378(15) 0.95459(9) 0.0254(4) Uani 1 1 d . . . . .
C10 C 0.29345(16) 0.67351(14) 0.91256(8) 0.0228(4) Uani 1 1 d . . . . .
C9 C 0.24530(15) 0.79582(14) 0.86505(8) 0.0216(4) Uani 1 1 d . . . . .
C4 C 0.23747(15) 0.71761(14) 0.82946(8) 0.0216(4) Uani 1 1 d . . . . .
C5 C 0.20316(16) 0.72839(14) 0.77368(9) 0.0245(4) Uani 1 1 d . . . . .
H5 H 0.197273 0.675847 0.749912 0.029 Uiso 1 1 calc R U . . .
C6 C 0.17794(17) 0.81893(15) 0.75423(9) 0.0271(5) Uani 1 1 d . . . . .
H6 H 0.154170 0.828414 0.716478 0.033 Uiso 1 1 calc R U . . .
C7 C 0.18703(17) 0.89689(15) 0.78958(9) 0.0269(5) Uani 1 1 d . . . . .
H7 H 0.169800 0.957920 0.774998 0.032 Uiso 1 1 calc R U . . .
C8 C 0.22034(16) 0.88686(14) 0.84485(9) 0.0243(4) Uani 1 1 d . . . . .
H8 H 0.226129 0.939780 0.868353 0.029 Uiso 1 1 calc R U . . .
C16 C 0.35891(17) 0.35752(15) 0.92772(10) 0.0285(5) Uani 1 1 d . . . . .
N8 N 0.38370(16) 0.26895(13) 0.94114(9) 0.0341(5) Uani 1 1 d . . . . .
C17 C 0.36522(17) 0.22335(15) 0.89151(11) 0.0316(5) Uani 1 1 d . . . . .
C18 C 0.32930(16) 0.28820(14) 0.84900(10) 0.0262(5) Uani 1 1 d . . . . .
C19 C 0.30546(16) 0.26039(15) 0.79490(10) 0.0286(5) Uani 1 1 d . . . . .
H19 H 0.281460 0.304318 0.766730 0.034 Uiso 1 1 calc R U . . .
C20 C 0.31832(18) 0.16551(16) 0.78392(12) 0.0353(6) Uani 1 1 d . . . . .
H20 H 0.303440 0.144212 0.747476 0.042 Uiso 1 1 calc R U . . .
C21 C 0.35290(19) 0.10075(16) 0.82575(12) 0.0405(6) Uani 1 1 d . . . . .
H21 H 0.360522 0.036420 0.816895 0.049 Uiso 1 1 calc R U . . .
C22 C 0.37600(19) 0.12770(16) 0.87905(12) 0.0386(6) Uani 1 1 d . . . . .
H22 H 0.398729 0.082850 0.906891 0.046 Uiso 1 1 calc R U . . .
N2 N 0.49872(16) 0.54409(16) 0.82985(9) 0.0391(5) Uani 1 1 d . . . . .
C3 C 0.1498(2) 0.48068(16) 0.86498(14) 0.0451(7) Uani 1 1 d . . . . .
C1 C 0.24097(19) 0.48832(15) 0.78028(11) 0.0333(5) Uani 1 1 d . . . . .
N1 N 0.21326(19) 0.47814(15) 0.73452(9) 0.0471(6) Uani 1 1 d . . . . .
C37 C 0.07051(15) 0.67413(14) 0.61930(8) 0.0213(4) Uani 1 1 d . . . . .
C38 C -0.00045(16) 0.74397(16) 0.62257(10) 0.0299(5) Uani 1 1 d . . . . .
H38 H -0.000518 0.801447 0.603258 0.036 Uiso 1 1 calc R U . . .
C39 C -0.07076(18) 0.72906(17) 0.65412(11) 0.0370(6) Uani 1 1 d . . . . .
H39 H -0.119485 0.776023 0.656551 0.044 Uiso 1 1 calc R U . . .
C40 C -0.0692(2) 0.64607(18) 0.68168(12) 0.0426(7) Uani 1 1 d . . . . .
H40 H -0.117445 0.633719 0.702996 0.051 Uiso 1 1 calc R U . . .
C41 C 0.0039(2) 0.58079(17) 0.67788(11) 0.0386(6) Uani 1 1 d . . . . .
H41 H 0.005855 0.523923 0.697942 0.046 Uiso 1 1 calc R U . . .
C35 C 0.15073(15) 0.68684(14) 0.58493(8) 0.0217(4) Uani 1 1 d . . . . .
C36 C 0.12983(18) 0.77877(16) 0.55223(10) 0.0312(5) Uani 1 1 d . . . . .
H36A H 0.060491 0.778128 0.530904 0.047 Uiso 1 1 calc R U . . .
H36B H 0.176838 0.784092 0.527905 0.047 Uiso 1 1 calc R U . . .
H36C H 0.138853 0.832685 0.577041 0.047 Uiso 1 1 calc R U . . .
C34 C 0.14408(15) 0.60229(15) 0.54539(8) 0.0215(4) Uani 1 1 d . . . . .
C30 C 0.16642(15) 0.44090(15) 0.53203(9) 0.0225(4) Uani 1 1 d . . . . .
C31 C 0.12974(16) 0.45053(17) 0.47676(9) 0.0293(5) Uani 1 1 d . . . . .
H31 H 0.125508 0.397284 0.453581 0.035 Uiso 1 1 calc R U . . .
C32 C 0.09957(17) 0.53798(18) 0.45585(9) 0.0306(5) Uani 1 1 d . . . . .
H32 H 0.073487 0.545553 0.418139 0.037 Uiso 1 1 calc R U . . .
C33 C 0.10749(16) 0.61463(16) 0.49012(9) 0.0272(5) Uani 1 1 d . . . . .
H33 H 0.088048 0.675557 0.476037 0.033 Uiso 1 1 calc R U . . .
C28 C 0.20333(16) 0.34419(15) 0.55713(9) 0.0255(4) Uani 1 1 d . . . . .
C29 C 0.20649(19) 0.27244(17) 0.51196(11) 0.0376(6) Uani 1 1 d . . . . .
H29A H 0.138032 0.261881 0.490779 0.056 Uiso 1 1 calc R U . . .
H29B H 0.234493 0.212723 0.528029 0.056 Uiso 1 1 calc R U . . .
H29C H 0.248940 0.296976 0.488282 0.056 Uiso 1 1 calc R U . . .
C27 C 0.13139(16) 0.30666(16) 0.59223(10) 0.0303(5) Uani 1 1 d . . . . .
N11 N 0.11481(15) 0.36185(15) 0.63219(9) 0.0348(5) Uani 1 1 d . . . . .
C23 C 0.0565(2) 0.3271(2) 0.66510(13) 0.0528(8) Uani 1 1 d . . . . .
H23 H 0.045806 0.364793 0.694387 0.063 Uiso 1 1 calc R U . . .
C24 C 0.0120(2) 0.2386(2) 0.65764(17) 0.0644(11) Uani 1 1 d . . . . .
H24 H -0.029073 0.216746 0.681160 0.077 Uiso 1 1 calc R U . . .
C25 C 0.0278(2) 0.1835(2) 0.61620(16) 0.0594(9) Uani 1 1 d . . . . .
H25 H -0.002321 0.122840 0.610105 0.071 Uiso 1 1 calc R U . . .
C26 C 0.08770(19) 0.21709(19) 0.58368(13) 0.0455(7) Uani 1 1 d . . . . .
H26 H 0.100004 0.179213 0.554803 0.055 Uiso 1 1 calc R U . . .
C51 C 0.31059(16) 0.35335(14) 0.59331(9) 0.0250(4) Uani 1 1 d . . . . .
C50 C 0.39418(17) 0.31516(16) 0.57768(11) 0.0351(5) Uani 1 1 d . . . . .
H50 H 0.387650 0.287609 0.542869 0.042 Uiso 1 1 calc R U . . .
C49 C 0.48710(18) 0.31762(17) 0.61327(12) 0.0396(6) Uani 1 1 d . . . . .
H49 H 0.545130 0.292964 0.602821 0.048 Uiso 1 1 calc R U . . .
C48 C 0.49468(17) 0.35637(16) 0.66426(11) 0.0363(6) Uani 1 1 d . . . . .
H48 H 0.556463 0.354981 0.690332 0.044 Uiso 1 1 calc R U . . .
C47 C 0.41006(17) 0.39678(17) 0.67583(10) 0.0332(5) Uani 1 1 d . . . . .
H47 H 0.415147 0.425620 0.710206 0.040 Uiso 1 1 calc R U . . .
C42 C 0.25486(15) 0.69498(14) 0.62451(8) 0.0209(4) Uani 1 1 d . . . . .
C43 C 0.31299(17) 0.77630(16) 0.62793(9) 0.0281(5) Uani 1 1 d . . . . .
H43 H 0.292308 0.826745 0.603341 0.034 Uiso 1 1 calc R U . . .
C44 C 0.40159(17) 0.78391(17) 0.66737(9) 0.0305(5) Uani 1 1 d . . . . .
H44 H 0.442129 0.838984 0.669620 0.037 Uiso 1 1 calc R U . . .
C45 C 0.42957(16) 0.71049(16) 0.70304(9) 0.0286(5) Uani 1 1 d . . . . .
H45 H 0.488565 0.714426 0.730992 0.034 Uiso 1 1 calc R U . . .
C46 C 0.36958(16) 0.63109(15) 0.69707(9) 0.0264(4) Uani 1 1 d . . . . .
H46 H 0.389179 0.579991 0.721326 0.032 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
Fe1 N4 1.9287(19) . ?
Fe1 N5 1.9452(17) . ?
Fe1 N6 1.9254(17) . ?
Fe1 C2 1.967(2) . ?
Fe1 C3 1.967(3) . ?
Fe1 C1 1.880(3) . ?
Mn1 N13 2.2044(18) . ?
Mn1 N9 2.1455(18) . ?
Mn1 N10 2.1930(19) . ?
Mn1 N12 2.1630(17) . ?
Mn1 N1 2.077(2) . ?
Mn1 N11 2.175(2) . ?
N3 C3 1.150(4) . ?
N4 C15 1.348(3) . ?
N4 C11 1.343(3) . ?
N7 C10 1.331(3) . ?
N7 C9 1.391(3) . ?
N5 C10 1.371(3) . ?
N5 C4 1.378(3) . ?
N6 C16 1.376(3) . ?
N6 C18 1.382(3) . ?
C2 N2 1.156(3) . ?
N13 C37 1.348(3) . ?
N13 C41 1.347(3) . ?
N9 C34 1.351(3) . ?
N9 C30 1.356(3) . ?
N10 C51 1.337(3) . ?
N10 C47 1.350(3) . ?
N12 C42 1.346(3) . ?
N12 C46 1.352(3) . ?
C15 C14 1.389(3) . ?
C15 C16 1.462(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.397(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(3) . ?
C11 C10 1.466(3) . ?
C9 C4 1.418(3) . ?
C9 C8 1.403(3) . ?
C4 C5 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.410(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C16 N8 1.325(3) . ?
N8 C17 1.386(3) . ?
C17 C18 1.420(3) . ?
C17 C22 1.407(3) . ?
C18 C19 1.394(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(4) . ?
C22 H22 0.9500 . ?
C1 N1 1.147(3) . ?
C37 C38 1.397(3) . ?
C37 C35 1.543(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.365(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(4) . ?
C41 H41 0.9500 . ?
C35 C36 1.537(3) . ?
C35 C34 1.551(3) . ?
C35 C42 1.552(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 C33 1.391(3) . ?
C30 C31 1.387(3) . ?
C30 C28 1.549(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9500 . ?
C28 C29 1.537(3) . ?
C28 C27 1.549(3) . ?
C28 C51 1.551(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 N11 1.335(3) . ?
C27 C26 1.399(3) . ?
N11 C23 1.359(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.361(4) . ?
C26 H26 0.9500 . ?
C51 C50 1.390(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.385(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.386(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.371(3) . ?
C47 H47 0.9500 . ?
C42 C43 1.389(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(3) . ?
C46 H46 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
N4 Fe1 N5 81.15(7) . . ?
N4 Fe1 C2 93.93(9) . . ?
N4 Fe1 C3 89.87(11) . . ?
N5 Fe1 C2 88.92(8) . . ?
N5 Fe1 C3 90.36(9) . . ?
N6 Fe1 N4 81.10(8) . . ?
N6 Fe1 N5 162.19(8) . . ?
N6 Fe1 C2 90.71(8) . . ?
N6 Fe1 C3 91.18(9) . . ?
C3 Fe1 C2 175.98(12) . . ?
C1 Fe1 N4 178.68(10) . . ?
C1 Fe1 N5 99.54(8) . . ?
C1 Fe1 N6 98.23(9) . . ?
C1 Fe1 C2 87.22(11) . . ?
C1 Fe1 C3 89.00(13) . . ?
N9 Mn1 N13 83.74(7) . . ?
N9 Mn1 N10 86.42(7) . . ?
N9 Mn1 N12 85.63(7) . . ?
N9 Mn1 N11 86.33(7) . . ?
N10 Mn1 N13 170.14(7) . . ?
N12 Mn1 N13 81.68(6) . . ?
N12 Mn1 N10 97.16(7) . . ?
N12 Mn1 N11 171.46(7) . . ?
N1 Mn1 N13 91.18(8) . . ?
N1 Mn1 N9 174.91(8) . . ?
N1 Mn1 N10 98.67(8) . . ?
N1 Mn1 N12 93.93(8) . . ?
N1 Mn1 N11 94.33(9) . . ?
N11 Mn1 N13 100.29(7) . . ?
N11 Mn1 N10 79.47(7) . . ?
C15 N4 Fe1 118.83(15) . . ?
C11 N4 Fe1 119.02(15) . . ?
C11 N4 C15 122.1(2) . . ?
C10 N7 C9 103.06(17) . . ?
C10 N5 Fe1 114.13(14) . . ?
C10 N5 C4 104.19(16) . . ?
C4 N5 Fe1 141.67(14) . . ?
C16 N6 Fe1 114.95(14) . . ?
C16 N6 C18 104.43(18) . . ?
C18 N6 Fe1 140.62(16) . . ?
N2 C2 Fe1 178.1(2) . . ?
C37 N13 Mn1 120.39(14) . . ?
C41 N13 Mn1 120.96(16) . . ?
C41 N13 C37 118.11(19) . . ?
C34 N9 Mn1 119.87(13) . . ?
C34 N9 C30 119.80(18) . . ?
C30 N9 Mn1 119.47(14) . . ?
C51 N10 Mn1 118.16(14) . . ?
C51 N10 C47 118.9(2) . . ?
C47 N10 Mn1 121.68(16) . . ?
C42 N12 Mn1 121.14(13) . . ?
C42 N12 C46 118.78(18) . . ?
C46 N12 Mn1 120.08(14) . . ?
N4 C15 C14 120.2(2) . . ?
N4 C15 C16 110.1(2) . . ?
C14 C15 C16 129.7(2) . . ?
C15 C14 H14 120.8 . . ?
C15 C14 C13 118.4(2) . . ?
C13 C14 H14 120.8 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 117.9(2) . . ?
C11 C12 H12 121.0 . . ?
N4 C11 C12 120.5(2) . . ?
N4 C11 C10 110.13(19) . . ?
C12 C11 C10 129.4(2) . . ?
N7 C10 N5 115.98(18) . . ?
N7 C10 C11 128.46(19) . . ?
N5 C10 C11 115.55(18) . . ?
N7 C9 C4 109.64(17) . . ?
N7 C9 C8 129.75(19) . . ?
C8 C9 C4 120.59(19) . . ?
N5 C4 C9 107.12(18) . . ?
N5 C4 C5 131.58(18) . . ?
C5 C4 C9 121.30(19) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.53(19) . . ?
C6 C5 H5 121.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.76(19) . . ?
C8 C7 H7 119.1 . . ?
C9 C8 H8 121.2 . . ?
C7 C8 C9 117.67(19) . . ?
C7 C8 H8 121.2 . . ?
N6 C16 C15 114.91(19) . . ?
N8 C16 N6 116.0(2) . . ?
N8 C16 C15 129.1(2) . . ?
C16 N8 C17 102.9(2) . . ?
N8 C17 C18 110.51(19) . . ?
N8 C17 C22 130.2(2) . . ?
C22 C17 C18 119.3(2) . . ?
N6 C18 C17 106.2(2) . . ?
N6 C18 C19 131.8(2) . . ?
C19 C18 C17 122.0(2) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 C18 117.2(2) . . ?
C20 C19 H19 121.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(2) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 H22 120.8 . . ?
C21 C22 C17 118.4(2) . . ?
C21 C22 H22 120.8 . . ?
N3 C3 Fe1 179.3(4) . . ?
N1 C1 Fe1 179.3(2) . . ?
C1 N1 Mn1 161.4(2) . . ?
N13 C37 C38 120.8(2) . . ?
N13 C37 C35 117.16(17) . . ?
C38 C37 C35 122.01(19) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.2(2) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.5(2) . . ?
C41 C40 H40 120.8 . . ?
N13 C41 C40 123.6(2) . . ?
N13 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
C37 C35 C34 108.82(16) . . ?
C37 C35 C42 107.50(16) . . ?
C36 C35 C37 109.33(17) . . ?
C36 C35 C34 109.24(17) . . ?
C36 C35 C42 108.77(17) . . ?
C34 C35 C42 113.12(16) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C34 C35 118.75(17) . . ?
N9 C34 C33 120.56(19) . . ?
C33 C34 C35 120.66(19) . . ?
N9 C30 C31 121.1(2) . . ?
N9 C30 C28 117.83(18) . . ?
C31 C30 C28 121.03(19) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(2) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(2) . . ?
C33 C32 H32 120.3 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.7(2) . . ?
C32 C33 H33 120.1 . . ?
C30 C28 C27 110.54(17) . . ?
C30 C28 C51 110.39(16) . . ?
C29 C28 C30 109.82(19) . . ?
C29 C28 C27 108.69(19) . . ?
C29 C28 C51 108.78(18) . . ?
C27 C28 C51 108.58(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C27 C28 117.5(2) . . ?
N11 C27 C26 120.9(2) . . ?
C26 C27 C28 121.5(2) . . ?
C27 N11 Mn1 120.38(15) . . ?
C27 N11 C23 117.8(2) . . ?
C23 N11 Mn1 121.1(2) . . ?
N11 C23 H23 118.7 . . ?
N11 C23 C24 122.6(3) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(3) . . ?
C26 C25 H25 120.7 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
N10 C51 C28 117.70(18) . . ?
N10 C51 C50 120.9(2) . . ?
C50 C51 C28 121.4(2) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 C51 119.4(2) . . ?
C49 C50 H50 120.3 . . ?
C50 C49 H49 120.3 . . ?
C50 C49 C48 119.4(2) . . ?
C48 C49 H49 120.3 . . ?
C49 C48 H48 121.1 . . ?
C47 C48 C49 117.8(2) . . ?
C47 C48 H48 121.1 . . ?
N10 C47 C48 123.2(2) . . ?
N10 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
N12 C42 C35 117.34(17) . . ?
N12 C42 C43 120.57(19) . . ?
C43 C42 C35 121.93(19) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(2) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.1(2) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.2(2) . . ?
C46 C45 H45 120.9 . . ?
N12 C46 C45 123.3(2) . . ?
N12 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?

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 N4 C15 C14 -179.23(17) . . . . ?
Fe1 N4 C15 C16 2.4(2) . . . . ?
Fe1 N4 C11 C12 -178.46(16) . . . . ?
Fe1 N4 C11 C10 0.9(2) . . . . ?
Fe1 N5 C10 N7 179.74(14) . . . . ?
Fe1 N5 C10 C11 1.1(2) . . . . ?
Fe1 N5 C4 C9 -179.22(18) . . . . ?
Fe1 N5 C4 C5 1.3(4) . . . . ?
Fe1 N6 C16 C15 -1.4(2) . . . . ?
Fe1 N6 C16 N8 179.13(16) . . . . ?
Fe1 N6 C18 C17 -179.07(18) . . . . ?
Fe1 N6 C18 C19 0.6(4) . . . . ?
Mn1 N13 C37 C38 -170.86(16) . . . . ?
Mn1 N13 C37 C35 7.8(2) . . . . ?
Mn1 N13 C41 C40 172.3(2) . . . . ?
Mn1 N9 C34 C35 10.6(2) . . . . ?
Mn1 N9 C34 C33 -167.32(15) . . . . ?
Mn1 N9 C30 C31 166.97(15) . . . . ?
Mn1 N9 C30 C28 -13.3(2) . . . . ?
Mn1 N10 C51 C28 -20.5(3) . . . . ?
Mn1 N10 C51 C50 160.94(18) . . . . ?
Mn1 N10 C47 C48 -163.75(19) . . . . ?
Mn1 N12 C42 C35 7.1(2) . . . . ?
Mn1 N12 C42 C43 -177.28(15) . . . . ?
Mn1 N12 C46 C45 178.30(16) . . . . ?
Mn1 N11 C23 C24 -172.1(2) . . . . ?
N4 C15 C14 C13 -1.6(3) . . . . ?
N4 C15 C16 N6 -0.6(3) . . . . ?
N4 C15 C16 N8 178.8(2) . . . . ?
N4 C11 C10 N7 -179.8(2) . . . . ?
N4 C11 C10 N5 -1.3(3) . . . . ?
N7 C9 C4 N5 0.6(2) . . . . ?
N7 C9 C4 C5 -179.83(18) . . . . ?
N7 C9 C8 C7 179.1(2) . . . . ?
N5 C4 C5 C6 -179.9(2) . . . . ?
N6 C16 N8 C17 0.4(3) . . . . ?
N6 C18 C19 C20 -179.7(2) . . . . ?
N13 C37 C38 C39 -1.3(3) . . . . ?
N13 C37 C35 C36 174.79(18) . . . . ?
N13 C37 C35 C34 55.5(2) . . . . ?
N13 C37 C35 C42 -67.3(2) . . . . ?
N9 C34 C33 C32 -0.3(3) . . . . ?
N9 C30 C31 C32 1.0(3) . . . . ?
N9 C30 C28 C29 -171.50(18) . . . . ?
N9 C30 C28 C27 68.6(2) . . . . ?
N9 C30 C28 C51 -51.6(2) . . . . ?
N10 C51 C50 C49 4.3(4) . . . . ?
N12 C42 C43 C44 -1.3(3) . . . . ?
C15 N4 C11 C12 2.2(3) . . . . ?
C15 N4 C11 C10 -178.35(19) . . . . ?
C15 C14 C13 C12 0.8(4) . . . . ?
C15 C16 N8 C17 -179.0(2) . . . . ?
C14 C15 C16 N6 -178.7(2) . . . . ?
C14 C15 C16 N8 0.6(4) . . . . ?
C14 C13 C12 C11 1.4(3) . . . . ?
C13 C12 C11 N4 -2.9(3) . . . . ?
C13 C12 C11 C10 177.8(2) . . . . ?
C12 C11 C10 N7 -0.4(4) . . . . ?
C12 C11 C10 N5 178.1(2) . . . . ?
C11 N4 C15 C14 0.1(3) . . . . ?
C11 N4 C15 C16 -178.3(2) . . . . ?
C10 N7 C9 C4 -0.1(2) . . . . ?
C10 N7 C9 C8 -178.6(2) . . . . ?
C10 N5 C4 C9 -0.8(2) . . . . ?
C10 N5 C4 C5 179.7(2) . . . . ?
C9 N7 C10 N5 -0.5(2) . . . . ?
C9 N7 C10 C11 178.0(2) . . . . ?
C9 C4 C5 C6 0.7(3) . . . . ?
C4 N5 C10 N7 0.8(2) . . . . ?
C4 N5 C10 C11 -177.83(18) . . . . ?
C4 C9 C8 C7 0.8(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C8 C9 C4 N5 179.28(18) . . . . ?
C8 C9 C4 C5 -1.2(3) . . . . ?
C16 N6 C18 C17 0.8(2) . . . . ?
C16 N6 C18 C19 -179.5(2) . . . . ?
C16 C15 C14 C13 176.4(2) . . . . ?
C16 N8 C17 C18 0.2(2) . . . . ?
C16 N8 C17 C22 -179.2(2) . . . . ?
N8 C17 C18 N6 -0.6(2) . . . . ?
N8 C17 C18 C19 179.7(2) . . . . ?
N8 C17 C22 C21 -179.5(2) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 N6 C16 C15 178.68(18) . . . . ?
C18 N6 C16 N8 -0.8(3) . . . . ?
C18 C17 C22 C21 1.2(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C17 -0.6(4) . . . . ?
C22 C17 C18 N6 178.8(2) . . . . ?
C22 C17 C18 C19 -0.9(3) . . . . ?
C37 N13 C41 C40 0.7(4) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C37 C35 C34 N9 -68.4(2) . . . . ?
C37 C35 C34 C33 109.6(2) . . . . ?
C37 C35 C42 N12 58.9(2) . . . . ?
C37 C35 C42 C43 -116.7(2) . . . . ?
C38 C37 C35 C36 -6.6(3) . . . . ?
C38 C37 C35 C34 -125.8(2) . . . . ?
C38 C37 C35 C42 111.4(2) . . . . ?
C38 C39 C40 C41 1.3(4) . . . . ?
C39 C40 C41 N13 -1.8(4) . . . . ?
C41 N13 C37 C38 0.8(3) . . . . ?
C41 N13 C37 C35 179.5(2) . . . . ?
C35 C37 C38 C39 -179.9(2) . . . . ?
C35 C34 C33 C32 -178.18(19) . . . . ?
C35 C42 C43 C44 174.1(2) . . . . ?
C36 C35 C34 N9 172.35(18) . . . . ?
C36 C35 C34 C33 -9.7(3) . . . . ?
C36 C35 C42 N12 177.15(18) . . . . ?
C36 C35 C42 C43 1.6(3) . . . . ?
C34 N9 C30 C31 -2.4(3) . . . . ?
C34 N9 C30 C28 177.27(17) . . . . ?
C34 C35 C42 N12 -61.3(2) . . . . ?
C34 C35 C42 C43 123.2(2) . . . . ?
C30 N9 C34 C35 -179.97(17) . . . . ?
C30 N9 C34 C33 2.1(3) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C30 C28 C27 N11 -56.1(3) . . . . ?
C30 C28 C27 C26 125.9(2) . . . . ?
C30 C28 C51 N10 72.5(2) . . . . ?
C30 C28 C51 C50 -108.9(2) . . . . ?
C31 C30 C28 C29 8.2(3) . . . . ?
C31 C30 C28 C27 -111.7(2) . . . . ?
C31 C30 C28 C51 128.2(2) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C28 C30 C31 C32 -178.69(19) . . . . ?
C28 C27 N11 Mn1 -6.0(3) . . . . ?
C28 C27 N11 C23 -176.2(2) . . . . ?
C28 C27 C26 C25 177.4(2) . . . . ?
C28 C51 C50 C49 -174.3(2) . . . . ?
C29 C28 C27 N11 -176.7(2) . . . . ?
C29 C28 C27 C26 5.3(3) . . . . ?
C29 C28 C51 N10 -166.9(2) . . . . ?
C29 C28 C51 C50 11.7(3) . . . . ?
C27 C28 C51 N10 -48.8(3) . . . . ?
C27 C28 C51 C50 129.8(2) . . . . ?
C27 N11 C23 C24 -1.9(4) . . . . ?
N11 C27 C26 C25 -0.6(4) . . . . ?
N11 C23 C24 C25 0.8(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C26 C27 N11 Mn1 172.03(17) . . . . ?
C26 C27 N11 C23 1.8(3) . . . . ?
C51 N10 C47 C48 3.2(4) . . . . ?
C51 C28 C27 N11 65.1(2) . . . . ?
C51 C28 C27 C26 -112.9(2) . . . . ?
C51 C50 C49 C48 1.3(4) . . . . ?
C50 C49 C48 C47 -4.4(4) . . . . ?
C49 C48 C47 N10 2.3(4) . . . . ?
C47 N10 C51 C28 172.2(2) . . . . ?
C47 N10 C51 C50 -6.4(3) . . . . ?
C42 N12 C46 C45 -1.2(3) . . . . ?
C42 C35 C34 N9 51.0(2) . . . . ?
C42 C35 C34 C33 -131.0(2) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C43 C44 C45 C46 1.8(3) . . . . ?
C44 C45 C46 N12 -0.8(3) . . . . ?
C46 N12 C42 C35 -173.34(18) . . . . ?
C46 N12 C42 C43 2.3(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 184 electrons were 
found in a volume of 718Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.5[CH3OH], 1[CH3OH] per Asymmetric Unit 
which account for 180 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 229 57 '3 CH3OH'
2 0.000 0.500 0.000 229 57 '3 CH3OH'
3 0.500 0.500 0.500 130 35 '2 CH3OH'
4 0.500 1.000 1.000 130 35 '2 CH3OH'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
