# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2068741'
loop_
_audit_author_name
_audit_author_address
'wen wen'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_audit_creation_date             2021-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C360 H300 B24 Fe24 N228 Ni18 O48), 2(O1)'
_chemical_formula_sum            'C359.97 H299.98 B24 Fe24 N227.98 Ni18 O50'
_chemical_formula_weight         11275.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           222
_space_group_name_H-M_alt        'P n -3 n'
_space_group_name_Hall           '-P 4a 2bc 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'x, z, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'x, -z+1/2, y'
'z, y, -x+1/2'
'z, -y+1/2, x'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-x, -z, y-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-x, z-1/2, -y'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   30.7270(3)
_cell_length_b                   30.7270(3)
_cell_length_c                   30.7270(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29010.9(8)
_cell_formula_units_Z            2.00016
_cell_measurement_reflns_used    7607
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0943 before and 0.0568 after correction. The Ratio of minimum to maximum transmission is 0.8755. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             11408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            75511
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3670
_reflns_number_total             5561
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.025
_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)+(0.1085P)²+51.5330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H2A(0.25) H2B(0.25) O5(0.08333)
3.a Rotating group:
 O2(H2A,H2B)
3.b Ternary CH refined with riding coordinates:
 B1(H1A)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55434(4) 0.250000 0.250000 0.0316(3) Uani 1 4 d S T P . .
Ni2 Ni 0.42930(2) 0.250000 0.07070(2) 0.0309(2) Uani 1 2 d S T P . .
Fe1 Fe 0.52837(2) 0.36019(2) 0.13962(2) 0.02250(18) Uani 1 1 d . . . . .
O1 O 0.6212(3) 0.250000 0.250000 0.083(3) Uani 1 4 d S T P . .
O2 O 0.4863(3) 0.250000 0.250000 0.070(2) Uani 1 4 d S T P . .
H2A H 0.464908 0.257119 0.275144 0.105 Uiso 0.25 1 d GR . . . .
H2B H 0.464908 0.242881 0.224845 0.105 Uiso 0.25 1 d GR . . . .
O3 O 0.38258(11) 0.250000 0.11742(11) 0.0611(15) Uani 1 2 d S T P . .
O4 O 0.5797(2) 0.21895(18) -0.10400(18) 0.118(2) Uani 1 1 d . . . . .
O5 O 0.3692(5) 0.3692(5) 0.1308(5) 0.045(6) Uani 0.25 3 d S T P . .
N1 N 0.59592(11) 0.42536(10) 0.12216(10) 0.0270(7) Uani 1 1 d . . . . .
N2 N 0.56800(11) 0.41013(10) 0.15298(10) 0.0258(7) Uani 1 1 d . . . . .
N3 N 0.55026(10) 0.40479(10) 0.05852(10) 0.0247(7) Uani 1 1 d . . . . .
N4 N 0.51630(10) 0.38877(10) 0.08227(10) 0.0228(6) Uani 1 1 d . . . . .
N5 N 0.60688(11) 0.35479(11) 0.08457(11) 0.0294(7) Uani 1 1 d . . . . .
N6 N 0.57944(11) 0.33126(10) 0.11030(10) 0.0278(7) Uani 1 1 d . . . . .
N7 N 0.55268(14) 0.30795(11) 0.21877(11) 0.0395(9) Uani 1 1 d . . . . .
N8 N 0.45940(11) 0.40361(11) 0.19545(10) 0.0280(7) Uani 1 1 d . . . . .
N9 N 0.46804(11) 0.28861(10) 0.10861(11) 0.0286(7) Uani 1 1 d . . . . .
N10 N 0.47996(11) 0.250000 0.02004(11) 0.0262(9) Uani 1 2 d S T P . .
C1 C 0.61991(15) 0.45778(14) 0.13903(14) 0.0373(10) Uani 1 1 d . . . . .
H1 H 0.642015 0.473489 0.124178 0.045 Uiso 1 1 calc R . . . .
C2 C 0.60720(16) 0.46438(15) 0.18114(15) 0.0415(11) Uani 1 1 d . . . . .
H2 H 0.618243 0.485392 0.200944 0.050 Uiso 1 1 calc R . . . .
C3 C 0.57465(14) 0.43381(13) 0.18890(13) 0.0316(9) Uani 1 1 d . . . . .
H3 H 0.559479 0.430320 0.215614 0.038 Uiso 1 1 calc R . . . .
C4 C 0.63953(15) 0.32916(15) 0.07044(15) 0.0386(10) Uani 1 1 d . . . . .
H4 H 0.662819 0.337850 0.052048 0.046 Uiso 1 1 calc R . . . .
C5 C 0.63314(17) 0.28783(16) 0.08748(17) 0.0479(12) Uani 1 1 d . . . . .
H5 H 0.650879 0.262855 0.083323 0.058 Uiso 1 1 calc R . . . .
C6 C 0.59529(15) 0.29082(13) 0.11189(14) 0.0370(10) Uani 1 1 d . . . . .
H6 H 0.582458 0.267423 0.127509 0.044 Uiso 1 1 calc R . . . .
C7 C 0.53602(14) 0.41432(13) 0.01780(12) 0.0298(9) Uani 1 1 d . . . . .
H7 H 0.553456 0.425582 -0.005120 0.036 Uiso 1 1 calc R . . . .
C8 C 0.49251(13) 0.40511(13) 0.01504(12) 0.0286(9) Uani 1 1 d . . . . .
H8 H 0.473943 0.408796 -0.009407 0.034 Uiso 1 1 calc R . . . .
C9 C 0.48144(13) 0.38908(12) 0.05615(12) 0.0275(8) Uani 1 1 d . . . . .
H9 H 0.453151 0.379720 0.064393 0.033 Uiso 1 1 calc R . . . .
C10 C 0.54300(14) 0.32971(12) 0.18942(13) 0.0295(9) Uani 1 1 d . . . . .
C11 C 0.48393(13) 0.38757(12) 0.17169(12) 0.0260(8) Uani 1 1 d . . . . .
C12 C 0.49119(14) 0.31540(12) 0.12226(12) 0.0271(8) Uani 1 1 d . . . . .
C13 C 0.48636(16) 0.21539(14) -0.00552(16) 0.0405(11) Uani 1 1 d . . . . .
H13 H 0.468602 0.190414 -0.001405 0.049 Uiso 1 1 calc R . . . .
C14 C 0.51791(17) 0.21449(16) -0.03782(16) 0.0471(12) Uani 1 1 d . . . . .
H14 H 0.521351 0.189366 -0.055515 0.056 Uiso 1 1 calc R . . . .
C15 C 0.54404(15) 0.250000 -0.04404(15) 0.0422(15) Uani 1 2 d S T P . .
C16 C 0.57839(18) 0.250000 -0.07839(18) 0.067(2) Uani 1 2 d S T P . .
B1 B 0.59662(16) 0.40298(15) 0.07712(15) 0.0297(9) Uani 1 1 d . . . . .
H1A H 0.618167 0.416914 0.057094 0.036 Uiso 1 1 calc R . . . .


_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 2.055(9) . ?
Ni1 O2 2.090(9) . ?
Ni1 N7 2.023(3) 17 ?
Ni1 N7 2.023(3) . ?
Ni1 N7 2.023(3) 4 ?
Ni1 N7 2.023(3) 20 ?
Ni2 O3 2.030(5) . ?
Ni2 N8 2.071(3) 11 ?
Ni2 N8 2.071(3) 17 ?
Ni2 N9 2.045(3) 24 ?
Ni2 N9 2.045(3) . ?
Ni2 N10 2.201(5) . ?
Fe1 N2 2.001(3) . ?
Fe1 N4 2.003(3) . ?
Fe1 N6 2.016(3) . ?
Fe1 C10 1.850(4) . ?
Fe1 C11 1.882(4) . ?
Fe1 C12 1.866(4) . ?
O2 H2A 1.0379 . ?
O2 H2B 1.0381 . ?
O4 C16 1.237(6) . ?
N1 N2 1.361(4) . ?
N1 C1 1.343(5) . ?
N1 B1 1.546(6) . ?
N2 C3 1.338(5) . ?
N3 N4 1.365(4) . ?
N3 C7 1.358(5) . ?
N3 B1 1.536(6) . ?
N4 C9 1.339(5) . ?
N5 N6 1.363(4) . ?
N5 C4 1.347(5) . ?
N5 B1 1.531(6) . ?
N6 C6 1.335(5) . ?
N7 C10 1.161(5) . ?
N8 C11 1.159(5) . ?
N9 C12 1.166(5) . ?
N10 C13 1.336(5) . ?
N10 C13 1.336(5) 24 ?
C1 H1 0.9500 . ?
C1 C2 1.367(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.388(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.369(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(5) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(6) . ?
C15 C16 1.493(10) . ?
B1 H1A 1.0000 . ?

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 O2 180.0 . . ?
N7 Ni1 O1 91.44(13) 17 . ?
N7 Ni1 O1 91.44(13) . . ?
N7 Ni1 O1 91.44(13) 20 . ?
N7 Ni1 O1 91.44(13) 4 . ?
N7 Ni1 O2 88.56(13) 17 . ?
N7 Ni1 O2 88.56(13) 20 . ?
N7 Ni1 O2 88.56(13) 4 . ?
N7 Ni1 O2 88.56(13) . . ?
N7 Ni1 N7 177.1(3) . 4 ?
N7 Ni1 N7 177.1(3) 20 17 ?
N7 Ni1 N7 89.967(7) . 20 ?
N7 Ni1 N7 89.964(7) 20 4 ?
N7 Ni1 N7 89.964(7) 17 4 ?
N7 Ni1 N7 89.960(7) . 17 ?
O3 Ni2 N8 92.64(9) . 11 ?
O3 Ni2 N8 92.64(9) . 17 ?
O3 Ni2 N9 90.50(10) . 24 ?
O3 Ni2 N9 90.50(10) . . ?
O3 Ni2 N10 180.00(19) . . ?
N8 Ni2 N8 174.71(19) 17 11 ?
N8 Ni2 N10 87.36(9) 11 . ?
N8 Ni2 N10 87.36(9) 17 . ?
N9 Ni2 N8 89.57(13) 24 11 ?
N9 Ni2 N8 90.38(13) . 11 ?
N9 Ni2 N8 89.57(13) . 17 ?
N9 Ni2 N8 90.38(13) 24 17 ?
N9 Ni2 N9 179.0(2) . 24 ?
N9 Ni2 N10 89.50(10) 24 . ?
N9 Ni2 N10 89.50(10) . . ?
N2 Fe1 N4 87.54(12) . . ?
N2 Fe1 N6 87.49(13) . . ?
N4 Fe1 N6 86.81(13) . . ?
C10 Fe1 N2 94.05(15) . . ?
C10 Fe1 N4 174.06(15) . . ?
C10 Fe1 N6 87.55(16) . . ?
C10 Fe1 C11 88.25(17) . . ?
C10 Fe1 C12 90.68(17) . . ?
C11 Fe1 N2 89.51(15) . . ?
C11 Fe1 N4 97.49(14) . . ?
C11 Fe1 N6 174.66(15) . . ?
C12 Fe1 N2 175.07(14) . . ?
C12 Fe1 N4 87.62(14) . . ?
C12 Fe1 N6 91.34(15) . . ?
C12 Fe1 C11 92.01(17) . . ?
Ni1 O2 H2A 129.3 . . ?
Ni1 O2 H2B 129.3 . . ?
H2A O2 H2B 101.4 . . ?
N2 N1 B1 118.6(3) . . ?
C1 N1 N2 109.4(3) . . ?
C1 N1 B1 131.9(4) . . ?
N1 N2 Fe1 120.3(2) . . ?
C3 N2 Fe1 132.8(3) . . ?
C3 N2 N1 106.9(3) . . ?
N4 N3 B1 119.8(3) . . ?
C7 N3 N4 108.9(3) . . ?
C7 N3 B1 130.5(3) . . ?
N3 N4 Fe1 119.1(2) . . ?
C9 N4 Fe1 132.7(3) . . ?
C9 N4 N3 106.8(3) . . ?
N6 N5 B1 118.2(3) . . ?
C4 N5 N6 109.7(3) . . ?
C4 N5 B1 132.1(4) . . ?
N5 N6 Fe1 120.4(2) . . ?
C6 N6 Fe1 132.7(3) . . ?
C6 N6 N5 106.8(3) . . ?
C10 N7 Ni1 151.8(3) . . ?
C11 N8 Ni2 164.2(3) . 8 ?
C12 N9 Ni2 165.9(3) . . ?
C13 N10 Ni2 121.3(3) 24 . ?
C13 N10 Ni2 121.3(3) . . ?
C13 N10 C13 117.4(5) 24 . ?
N1 C1 H1 125.7 . . ?
N1 C1 C2 108.6(4) . . ?
C2 C1 H1 125.7 . . ?
C1 C2 H2 127.2 . . ?
C1 C2 C3 105.5(4) . . ?
C3 C2 H2 127.2 . . ?
N2 C3 C2 109.6(4) . . ?
N2 C3 H3 125.2 . . ?
C2 C3 H3 125.2 . . ?
N5 C4 H4 126.0 . . ?
N5 C4 C5 107.9(4) . . ?
C5 C4 H4 126.0 . . ?
C4 C5 H5 127.4 . . ?
C6 C5 C4 105.2(4) . . ?
C6 C5 H5 127.4 . . ?
N6 C6 C5 110.3(4) . . ?
N6 C6 H6 124.8 . . ?
C5 C6 H6 124.8 . . ?
N3 C7 H7 125.5 . . ?
N3 C7 C8 109.1(3) . . ?
C8 C7 H7 125.5 . . ?
C7 C8 H8 127.6 . . ?
C7 C8 C9 104.7(3) . . ?
C9 C8 H8 127.6 . . ?
N4 C9 C8 110.5(3) . . ?
N4 C9 H9 124.8 . . ?
C8 C9 H9 124.8 . . ?
N7 C10 Fe1 175.0(3) . . ?
N8 C11 Fe1 172.4(3) . . ?
N9 C12 Fe1 175.4(3) . . ?
N10 C13 H13 118.7 . . ?
N10 C13 C14 122.6(4) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C14 118.2(6) 24 . ?
C14 C15 C16 120.9(3) 24 . ?
C14 C15 C16 120.9(3) . . ?
O4 C16 O4 123.5(8) . 24 ?
O4 C16 C15 118.2(4) 24 . ?
O4 C16 C15 118.2(4) . . ?
N1 B1 H1A 111.7 . . ?
N3 B1 N1 107.7(3) . . ?
N3 B1 H1A 111.7 . . ?
N5 B1 N1 107.4(3) . . ?
N5 B1 N3 106.4(3) . . ?
N5 B1 H1A 111.7 . . ?

_platon_squeeze_details          ?
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 0.000 7 0 ' '
2 0.500 0.000 0.000 7 0 ' '
3 0.737 0.001 0.144 6056 1147 ' '
4 0.000 0.000 0.500 7 0 ' '
5 0.500 0.000 0.500 7 0 ' '
6 0.186 0.086 0.190 9 1 ' '
7 0.310 0.086 0.186 9 1 ' '
8 0.314 0.086 0.310 9 1 ' '
9 0.190 0.086 0.314 9 1 ' '
10 0.250 0.252 0.250 498 57 ' '
11 0.187 0.183 0.081 7 1 ' '
12 0.317 0.187 0.081 7 1 ' '
13 0.081 0.187 0.183 7 1 ' '
14 0.419 0.183 0.187 7 1 ' '
15 0.081 0.183 0.313 7 1 ' '
16 0.419 0.187 0.317 7 1 ' '
17 0.313 0.183 0.419 7 1 ' '
18 0.183 0.187 0.419 7 1 ' '
19 0.183 0.313 0.081 7 1 ' '
20 0.419 0.313 0.183 7 1 ' '
21 0.081 0.313 0.317 7 1 ' '
22 0.317 0.313 0.419 7 1 ' '
23 0.313 0.316 0.081 7 1 ' '
24 0.081 0.316 0.187 7 1 ' '
25 0.419 0.316 0.313 7 1 ' '
26 0.187 0.316 0.419 7 1 ' '
27 0.187 0.419 0.183 7 1 ' '
28 0.317 0.419 0.187 7 1 ' '
29 0.183 0.419 0.313 7 1 ' '
30 0.313 0.419 0.317 7 1 ' '
31 0.000 0.500 0.000 7 0 ' '
32 0.500 0.500 0.000 7 0 ' '
33 0.000 0.500 0.500 7 0 ' '
34 0.500 0.500 0.500 7 0 ' '
35 0.690 0.586 0.686 9 1 ' '
36 0.814 0.586 0.690 9 1 ' '
37 0.686 0.586 0.810 9 1 ' '
38 0.810 0.586 0.814 9 1 ' '
39 0.750 0.752 0.750 498 57 ' '
40 0.683 0.687 0.581 7 1 ' '
41 0.813 0.683 0.581 7 1 ' '
42 0.581 0.683 0.687 7 1 ' '
43 0.919 0.687 0.683 7 1 ' '
44 0.919 0.683 0.813 7 1 ' '
45 0.581 0.687 0.817 7 1 ' '
46 0.687 0.683 0.919 7 1 ' '
47 0.817 0.687 0.919 7 1 ' '
48 0.817 0.813 0.581 7 1 ' '
49 0.581 0.813 0.683 7 1 ' '
50 0.919 0.813 0.817 7 1 ' '
51 0.683 0.813 0.919 7 1 ' '
52 0.687 0.816 0.581 7 1 ' '
53 0.919 0.816 0.687 7 1 ' '
54 0.581 0.816 0.813 7 1 ' '
55 0.813 0.816 0.919 7 1 ' '
56 0.813 0.919 0.683 7 1 ' '
57 0.683 0.919 0.687 7 1 ' '
58 0.817 0.919 0.813 7 1 ' '
59 0.687 0.919 0.817 7 1 ' '

_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_1_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2068760'
loop_
_audit_author_name
_audit_author_address
'wen wen'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C360 H288 B24 Fe24 Mn18 N228 O48), 4(O)'
_chemical_formula_sum            'C359.97 H287.98 B24 Fe24 Mn18 N227.98 O52'
_chemical_formula_weight         11228.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           222
_space_group_name_H-M_alt        'P n -3 n'
_space_group_name_Hall           '-P 4a 2bc 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'x, z, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'x, -z+1/2, y'
'z, y, -x+1/2'
'z, -y+1/2, x'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-x, -z, y-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-x, z-1/2, -y'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   30.9319(9)
_cell_length_b                   30.9319(9)
_cell_length_c                   30.9319(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29595(3)
_cell_formula_units_Z            2.00016
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0672 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.8920. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             11308
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            141055
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.281
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4242
_reflns_number_total             5682
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.040
_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)+(0.0839P)²+70.4376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O3) = Uanis(O1)
3. Others
 Fixed Sof: O5(0.16667)
4.a Ternary CH refined with riding coordinates:
 B1(H1A)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C2(H2), C6(H6), C4(H4), C13(H13), C7(H7), C5(H5), C9(H9),
 C14(H14), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36043(2) 0.52967(2) 0.13907(2) 0.02979(16) Uani 1 1 d . . . . .
Mn1 Mn 0.250000 0.42900(2) 0.07100(2) 0.02865(19) Uani 1 2 d S T P . .
Mn2 Mn 0.250000 0.55719(4) 0.250000 0.0350(3) Uani 1 4 d S T P . .
N2 N 0.38825(8) 0.51725(9) 0.08217(9) 0.0284(6) Uani 1 1 d . . . . .
N1 N 0.40476(9) 0.55065(9) 0.05860(8) 0.0281(6) Uani 1 1 d . . . . .
N4 N 0.41021(9) 0.56840(10) 0.15214(9) 0.0307(6) Uani 1 1 d . . . . .
N3 N 0.42512(9) 0.59591(10) 0.12154(9) 0.0325(6) Uani 1 1 d . . . . .
N5 N 0.35520(9) 0.60721(10) 0.08420(9) 0.0333(6) Uani 1 1 d . . . . .
N10 N 0.250000 0.48066(9) 0.01934(9) 0.0324(9) Uani 1 2 d S T P . .
N6 N 0.33173(9) 0.57986(10) 0.10984(9) 0.0330(6) Uani 1 1 d . . . . .
N8 N 0.40287(10) 0.45907(11) 0.19276(10) 0.0389(7) Uani 1 1 d . . . . .
N7 N 0.28857(9) 0.46894(11) 0.11111(11) 0.0422(8) Uani 1 1 d . . . . .
N9 N 0.30916(10) 0.55407(15) 0.21858(10) 0.0535(10) Uani 1 1 d . . . . .
C3 C 0.38856(10) 0.48256(11) 0.05666(11) 0.0300(7) Uani 1 1 d . . . . .
H3 H 0.378901 0.454646 0.065078 0.036 Uiso 1 1 calc R . . . .
C1 C 0.41462(11) 0.53629(12) 0.01841(11) 0.0311(7) Uani 1 1 d . . . . .
H1 H 0.426237 0.553359 -0.004331 0.037 Uiso 1 1 calc R . . . .
C2 C 0.40498(11) 0.49272(12) 0.01593(11) 0.0327(7) Uani 1 1 d . . . . .
H2 H 0.408698 0.473943 -0.008088 0.039 Uiso 1 1 calc R . . . .
C12 C 0.33049(11) 0.54440(14) 0.18939(11) 0.0376(8) Uani 1 1 d . . . . .
C11 C 0.38725(11) 0.48451(12) 0.17018(11) 0.0323(7) Uani 1 1 d . . . . .
C10 C 0.31502(11) 0.49228(13) 0.12339(11) 0.0341(8) Uani 1 1 d . . . . .
O1 O 0.250000 0.38001(14) 0.11999(14) 0.0984(16) Uani 1 2 d S T P . .
C6 C 0.43381(12) 0.57495(13) 0.18764(12) 0.0385(8) Uani 1 1 d . . . . .
H6 H 0.430348 0.559845 0.214152 0.046 Uiso 1 1 calc R . . . .
C4 C 0.45782(12) 0.61998(13) 0.13813(13) 0.0417(9) Uani 1 1 d . . . . .
H4 H 0.473480 0.641831 0.123285 0.050 Uiso 1 1 calc R . . . .
C13 C 0.21659(13) 0.48569(15) -0.00687(14) 0.0500(11) Uani 1 1 d . . . . .
H13 H 0.192481 0.466929 -0.003636 0.060 Uiso 1 1 calc R . . . .
C7 C 0.32973(13) 0.63933(14) 0.06957(13) 0.0446(9) Uani 1 1 d . . . . .
H7 H 0.338477 0.662399 0.051279 0.054 Uiso 1 1 calc R . . . .
C15 C 0.250000 0.54397(13) -0.04397(13) 0.0494(14) Uani 1 2 d S T P . .
C5 C 0.46428(13) 0.60722(15) 0.18008(13) 0.0467(10) Uani 1 1 d . . . . .
H5 H 0.485137 0.618095 0.199823 0.056 Uiso 1 1 calc R . . . .
C9 C 0.29135(12) 0.59543(14) 0.11096(13) 0.0425(9) Uani 1 1 d . . . . .
H9 H 0.268085 0.582836 0.126573 0.051 Uiso 1 1 calc R . . . .
C14 C 0.21512(15) 0.51689(17) -0.03867(16) 0.0582(12) Uani 1 1 d . . . . .
H14 H 0.190383 0.519655 -0.056656 0.070 Uiso 1 1 calc R . . . .
C8 C 0.28837(14) 0.63278(16) 0.08592(15) 0.0534(11) Uani 1 1 d . . . . .
H8 H 0.263446 0.650055 0.081067 0.064 Uiso 1 1 calc R . . . .
O2 O 0.250000 0.4860(3) 0.250000 0.0984(16) Uani 1 4 d S T P . .
B1 B 0.40317(13) 0.59646(14) 0.07691(13) 0.0318(8) Uani 1 1 d . . . . .
H1A H 0.417227 0.617716 0.057014 0.038 Uiso 1 1 calc R . . . .
O4 O 0.28059(17) 0.60358(19) -0.0792(2) 0.143(3) Uani 1 1 d . . . . .
C16 C 0.250000 0.57787(16) -0.07787(16) 0.070(2) Uani 1 2 d S T P . .
O3 O 0.250000 0.6253(3) 0.250000 0.0984(16) Uani 1 4 d S T P . .
O5 O 0.1324(3) 0.3676(3) 0.1324(3) 0.087(5) Uani 0.5 3 d S T P . .


_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 N2 1.997(3) . ?
Fe1 N4 1.992(3) . ?
Fe1 N6 2.004(3) . ?
Fe1 C12 1.867(4) . ?
Fe1 C11 1.888(4) . ?
Fe1 C10 1.883(4) . ?
Mn1 N10 2.260(4) . ?
Mn1 N8 2.157(3) 21 ?
Mn1 N8 2.157(3) 8 ?
Mn1 N7 2.119(3) . ?
Mn1 N7 2.119(3) 19 ?
Mn1 O1 2.143(6) . ?
Mn2 N9 2.074(3) 23 ?
Mn2 N9 2.074(3) . ?
Mn2 N9 2.074(3) 21 ?
Mn2 N9 2.074(3) 3 ?
Mn2 O2 2.203(10) . ?
Mn2 O3 2.107(10) . ?
N2 N1 1.364(4) . ?
N2 C3 1.332(4) . ?
N1 C1 1.355(4) . ?
N1 B1 1.527(5) . ?
N4 N3 1.354(4) . ?
N4 C6 1.334(4) . ?
N3 C4 1.356(5) . ?
N3 B1 1.538(5) . ?
N5 N6 1.368(4) . ?
N5 C7 1.346(5) . ?
N5 B1 1.537(5) . ?
N10 C13 1.323(5) 19 ?
N10 C13 1.323(5) . ?
N6 C9 1.339(5) . ?
N8 C11 1.158(5) . ?
N7 C10 1.155(5) . ?
N9 C12 1.158(5) . ?
C3 C2 1.394(5) . ?
C1 C2 1.383(5) . ?
C6 C5 1.392(5) . ?
C4 C5 1.371(6) . ?
C13 C14 1.379(6) . ?
C7 C8 1.390(6) . ?
C15 C14 1.375(5) 19 ?
C15 C14 1.376(5) . ?
C15 C16 1.483(9) . ?
C9 C8 1.394(6) . ?
O4 C16 1.237(5) . ?

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
N2 Fe1 N6 86.69(12) . . ?
N4 Fe1 N2 87.80(11) . . ?
N4 Fe1 N6 88.17(12) . . ?
C12 Fe1 N2 174.50(14) . . ?
C12 Fe1 N4 93.87(14) . . ?
C12 Fe1 N6 88.13(15) . . ?
C12 Fe1 C11 88.50(16) . . ?
C12 Fe1 C10 89.69(16) . . ?
C11 Fe1 N2 96.74(13) . . ?
C11 Fe1 N4 90.11(13) . . ?
C11 Fe1 N6 176.10(14) . . ?
C10 Fe1 N2 88.63(13) . . ?
C10 Fe1 N4 176.43(13) . . ?
C10 Fe1 N6 91.67(14) . . ?
C10 Fe1 C11 90.26(16) . . ?
N8 Mn1 N10 87.71(9) 21 . ?
N8 Mn1 N10 87.71(9) 8 . ?
N8 Mn1 N8 175.41(18) 21 8 ?
N7 Mn1 N10 90.10(10) 19 . ?
N7 Mn1 N10 90.10(10) . . ?
N7 Mn1 N8 89.50(12) . 21 ?
N7 Mn1 N8 90.51(12) 19 21 ?
N7 Mn1 N8 89.50(12) 19 8 ?
N7 Mn1 N8 90.50(12) . 8 ?
N7 Mn1 N7 179.8(2) 19 . ?
N7 Mn1 O1 89.90(10) . . ?
N7 Mn1 O1 89.90(10) 19 . ?
O1 Mn1 N10 180.0(2) . . ?
O1 Mn1 N8 92.29(9) . 21 ?
O1 Mn1 N8 92.29(9) . 8 ?
N9 Mn2 N9 174.7(3) 21 23 ?
N9 Mn2 N9 89.876(13) 23 . ?
N9 Mn2 N9 89.877(13) 21 . ?
N9 Mn2 N9 89.877(13) 21 3 ?
N9 Mn2 N9 89.877(13) 23 3 ?
N9 Mn2 N9 174.7(3) 3 . ?
N9 Mn2 O2 87.34(13) . . ?
N9 Mn2 O2 87.34(13) 21 . ?
N9 Mn2 O2 87.34(13) 23 . ?
N9 Mn2 O2 87.34(13) 3 . ?
N9 Mn2 O3 92.66(13) 23 . ?
N9 Mn2 O3 92.66(13) . . ?
N9 Mn2 O3 92.66(13) 21 . ?
N9 Mn2 O3 92.66(13) 3 . ?
O3 Mn2 O2 180.0 . . ?
N1 N2 Fe1 119.1(2) . . ?
C3 N2 Fe1 132.9(2) . . ?
C3 N2 N1 106.9(3) . . ?
N2 N1 B1 119.5(3) . . ?
C1 N1 N2 109.1(3) . . ?
C1 N1 B1 130.7(3) . . ?
N3 N4 Fe1 120.0(2) . . ?
C6 N4 Fe1 133.0(2) . . ?
C6 N4 N3 107.1(3) . . ?
N4 N3 C4 109.5(3) . . ?
N4 N3 B1 118.9(3) . . ?
C4 N3 B1 131.5(3) . . ?
N6 N5 B1 117.6(3) . . ?
C7 N5 N6 109.9(3) . . ?
C7 N5 B1 132.5(3) . . ?
C13 N10 Mn1 121.1(2) . . ?
C13 N10 Mn1 121.1(2) 19 . ?
C13 N10 C13 117.8(5) 19 . ?
N5 N6 Fe1 120.4(2) . . ?
C9 N6 Fe1 132.8(3) . . ?
C9 N6 N5 106.7(3) . . ?
C11 N8 Mn1 160.8(3) . 11 ?
C10 N7 Mn1 162.9(3) . . ?
C12 N9 Mn2 151.7(3) . . ?
N2 C3 C2 110.9(3) . . ?
N1 C1 C2 108.8(3) . . ?
C1 C2 C3 104.4(3) . . ?
N9 C12 Fe1 174.7(3) . . ?
N8 C11 Fe1 173.5(3) . . ?
N7 C10 Fe1 175.4(3) . . ?
N4 C6 C5 110.0(3) . . ?
N3 C4 C5 108.0(3) . . ?
N10 C13 C14 123.0(4) . . ?
N5 C7 C8 108.0(4) . . ?
C14 C15 C14 118.0(6) 19 . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 C16 121.0(3) 19 . ?
C4 C5 C6 105.5(3) . . ?
N6 C9 C8 110.2(3) . . ?
C15 C14 C13 119.0(4) . . ?
C7 C8 C9 105.2(4) . . ?
N1 B1 N3 108.0(3) . . ?
N1 B1 N5 106.6(3) . . ?
N5 B1 N3 107.3(3) . . ?
O4 C16 C15 118.5(4) . . ?
O4 C16 C15 118.5(4) 19 . ?
O4 C16 O4 123.0(7) . 19 ?

_platon_squeeze_details          ?
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 0.000 7 -1 ' '
2 0.500 0.000 0.000 7 -1 ' '
3 0.678 -0.005 0.149 6266 1156 ' '
4 0.000 0.000 0.500 7 -1 ' '
5 0.500 0.000 0.500 7 -1 ' '
6 0.250 0.250 0.250 821 126 ' '
7 0.000 0.500 0.000 7 -1 ' '
8 0.500 0.500 0.000 7 -1 ' '
9 0.000 0.500 0.500 7 -1 ' '
10 0.500 0.500 0.500 7 -1 ' '
11 0.750 0.750 0.750 821 126 ' '

_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_1_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2068740'
loop_
_audit_author_name
_audit_author_address
'wen wen'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_audit_creation_date             2021-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C360 H300 B24 Fe42 N228 O48), 6(O)'
_chemical_formula_sum            'C359.97 H299.98 B24 Fe42 N227.98 O54'
_chemical_formula_weight         11288.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           222
_space_group_name_H-M_alt        'P n -3 n'
_space_group_name_Hall           '-P 4a 2bc 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'x, z, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'x, -z+1/2, y'
'z, y, -x+1/2'
'z, -y+1/2, x'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-x, -z, y-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-x, z-1/2, -y'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   30.7285(8)
_cell_length_b                   30.7285(8)
_cell_length_c                   30.7285(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29015(2)
_cell_formula_units_Z            2.00016
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0732 before and 0.0603 after correction. The Ratio of minimum to maximum transmission is 0.8900. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             11400
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            89025
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4539
_reflns_number_total             6020
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.008
_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)+(0.0901P)²+100.5390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Fe2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(Fe2) \\sim Ueq, Uanis(Fe3) \\sim Ueq, Uanis(Fe1) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(Fe1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(N9)
\\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(Fe3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N6) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(N1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(N5) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(N8)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(B1) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(Fe2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(O3) \\sim Ueq, : with sigma of 0.02 and sigma for terminal
atoms of 0.02
Uanis(N7) = Uanis(O3) = Uanis(O2)
3. Others
 Fixed Sof: H3A(0.25) H3B(0.25) O5(0.25)
4.a Rotating group:
 O3(H3A,H3B)
4.b Ternary CH refined with riding coordinates:
 B1(H1A)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.07073(2) 0.57073(2) 0.750000 0.02282(18) Uani 1 2 d S TU P . .
Fe2 Fe 0.05492(4) 0.750000 0.750000 0.0219(2) Uani 1 4 d S TU P . .
Fe3 Fe 0.02836(2) 0.63966(2) 0.63986(2) 0.02187(15) Uani 1 1 d . U . . .
O1 O -0.11767(10) 0.61767(10) 0.750000 0.0602(15) Uani 1 2 d S TU P . .
O2 O 0.1239(3) 0.750000 0.750000 0.0546(8) Uani 1 4 d S TU P . .
O3 O -0.0137(3) 0.750000 0.750000 0.0546(8) Uani 1 4 d S TU P . .
H3A H -0.036684 0.767812 0.770966 0.082 Uiso 0.25 1 d GR U . . .
H3B H -0.036684 0.732188 0.729034 0.082 Uiso 0.25 1 d GR U . . .
O4 O 0.10281(18) 0.4197(2) 0.71858(16) 0.114(2) Uani 1 1 d . U . . .
O5 O -0.1319(5) 0.6319(5) 0.6319(5) 0.170(8) Uani 0.75 3 d S T P . .
N1 N 0.09590(10) 0.62246(10) 0.57493(9) 0.0258(6) Uani 1 1 d . U . . .
N2 N 0.06791(10) 0.65309(9) 0.58993(9) 0.0244(6) Uani 1 1 d . U . . .
N3 N 0.05009(10) 0.55858(9) 0.59536(9) 0.0225(6) Uani 1 1 d . U . . .
N4 N 0.01639(9) 0.58244(9) 0.61128(9) 0.0215(6) Uani 1 1 d . U . . .
N5 N 0.10702(10) 0.58481(10) 0.64519(10) 0.0267(6) Uani 1 1 d . U . . .
N6 N 0.07927(10) 0.61014(9) 0.66877(9) 0.0252(6) Uani 1 1 d . U . . .
N7 N 0.05315(16) 0.71853(14) 0.69229(14) 0.0546(8) Uani 1 1 d . U . . .
N8 N -0.04092(10) 0.69532(9) 0.59665(10) 0.0259(6) Uani 1 1 d . U . . .
N9 N -0.03217(11) 0.60875(10) 0.71135(9) 0.0284(7) Uani 1 1 d . U . . .
N10 N -0.02020(9) 0.52020(9) 0.750000 0.0236(8) Uani 1 2 d S TU P . .
C1 C 0.12003(14) 0.63910(13) 0.54233(13) 0.0336(9) Uani 1 1 d . U . . .
H1 H 0.142069 0.624098 0.526673 0.040 Uiso 1 1 calc R U . . .
C2 C 0.10735(15) 0.68153(14) 0.53556(13) 0.0385(10) Uani 1 1 d . U . . .
H2 H 0.118398 0.701387 0.514601 0.046 Uiso 1 1 calc R U . . .
C3 C 0.07460(13) 0.68901(12) 0.56633(12) 0.0305(8) Uani 1 1 d . U . . .
H3 H 0.059377 0.715682 0.569907 0.037 Uiso 1 1 calc R U . . .
C4 C 0.03615(12) 0.51805(11) 0.58566(11) 0.0248(7) Uani 1 1 d . U . . .
H4 H 0.053638 0.495216 0.574309 0.030 Uiso 1 1 calc R U . . .
C5 C -0.00749(12) 0.51530(11) 0.59492(12) 0.0269(7) Uani 1 1 d . U . . .
H5 H -0.026109 0.490885 0.591268 0.032 Uiso 1 1 calc R U . . .
C6 C -0.01838(12) 0.55644(11) 0.61093(11) 0.0242(7) Uani 1 1 d . U . . .
H6 H -0.046654 0.564751 0.620269 0.029 Uiso 1 1 calc R U . . .
C7 C 0.13939(13) 0.57055(14) 0.67091(13) 0.0350(9) Uani 1 1 d . U . . .
H7 H 0.162622 0.552110 0.662186 0.042 Uiso 1 1 calc R U . . .
C8 C 0.13317(15) 0.58724(15) 0.71218(14) 0.0426(10) Uani 1 1 d . U . . .
H8 H 0.150953 0.583042 0.737114 0.051 Uiso 1 1 calc R U . . .
C9 C 0.09500(14) 0.61163(13) 0.70916(12) 0.0337(8) Uani 1 1 d . U . . .
H9 H 0.082055 0.627106 0.732586 0.040 Uiso 1 1 calc R U . . .
C10 C 0.04333(14) 0.68942(11) 0.67041(11) 0.0280(8) Uani 1 1 d . U . . .
C11 C -0.01619(12) 0.67176(11) 0.61244(11) 0.0239(7) Uani 1 1 d . U . . .
C12 C -0.00907(12) 0.62230(11) 0.68509(11) 0.0248(7) Uani 1 1 d . U . . .
C13 C 0.00522(14) 0.51386(14) 0.71535(12) 0.0347(9) Uani 1 1 d . U . . .
H13 H 0.000966 0.531648 0.690425 0.042 Uiso 1 1 calc R U . . .
C14 C 0.03758(15) 0.48244(15) 0.71419(14) 0.0410(10) Uani 1 1 d . U . . .
H14 H 0.055239 0.479026 0.689044 0.049 Uiso 1 1 calc R U . . .
C15 C 0.04372(13) 0.45628(13) 0.750000 0.0382(13) Uani 1 2 d S TU P . .
C16 C 0.07816(15) 0.42184(15) 0.750000 0.0552(19) Uani 1 2 d S TU P . .
B1 B 0.09667(14) 0.57747(13) 0.59684(14) 0.0266(8) Uani 1 1 d . U . . .
H1A H 0.118222 0.557554 0.582769 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 O1 2.040(5) . ?
Fe1 N8 2.073(3) 7 ?
Fe1 N8 2.073(3) 17_556 ?
Fe1 N9 2.044(3) 14_556 ?
Fe1 N9 2.044(3) . ?
Fe1 N10 2.196(4) . ?
Fe2 O2 2.121(9) . ?
Fe2 O3 2.107(8) . ?
Fe2 N7 2.021(4) 4_566 ?
Fe2 N7 2.021(4) 17_556 ?
Fe2 N7 2.021(4) . ?
Fe2 N7 2.021(4) 20_565 ?
Fe3 N2 2.000(3) . ?
Fe3 N4 2.000(3) . ?
Fe3 N6 2.015(3) . ?
Fe3 C10 1.852(4) . ?
Fe3 C11 1.886(4) . ?
Fe3 C12 1.881(4) . ?
O3 H3A 1.1023 . ?
O3 H3B 1.1023 . ?
O4 C16 1.229(5) . ?
N1 N2 1.356(4) . ?
N1 C1 1.347(5) . ?
N1 B1 1.538(5) . ?
N2 C3 1.337(4) . ?
N3 N4 1.360(4) . ?
N3 C4 1.351(4) . ?
N3 B1 1.545(5) . ?
N4 C6 1.334(5) . ?
N5 N6 1.363(4) . ?
N5 C7 1.344(5) . ?
N5 B1 1.536(5) . ?
N6 C9 1.333(5) . ?
N7 C10 1.159(5) . ?
N8 C11 1.156(5) . ?
N9 C12 1.152(5) . ?
N10 C13 1.335(4) 14_556 ?
N10 C13 1.335(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.381(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(6) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.386(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(5) . ?
C15 C16 1.497(8) . ?
B1 H1A 1.0000 . ?

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 Fe1 N8 92.34(9) . 7 ?
O1 Fe1 N8 92.34(9) . 17_556 ?
O1 Fe1 N9 90.33(9) . . ?
O1 Fe1 N9 90.33(9) . 14_556 ?
O1 Fe1 N10 180.00(4) . . ?
N8 Fe1 N8 175.31(17) 17_556 7 ?
N8 Fe1 N10 87.66(9) 17_556 . ?
N8 Fe1 N10 87.66(9) 7 . ?
N9 Fe1 N8 89.73(12) 14_556 7 ?
N9 Fe1 N8 90.25(12) . 7 ?
N9 Fe1 N8 89.72(12) . 17_556 ?
N9 Fe1 N8 90.25(12) 14_556 17_556 ?
N9 Fe1 N9 179.34(19) 14_556 . ?
N9 Fe1 N10 89.67(9) 14_556 . ?
N9 Fe1 N10 89.67(9) . . ?
O3 Fe2 O2 180.0 . . ?
N7 Fe2 O2 91.54(14) 17_556 . ?
N7 Fe2 O2 91.54(14) 4_566 . ?
N7 Fe2 O2 91.54(14) 20_565 . ?
N7 Fe2 O2 91.54(14) . . ?
N7 Fe2 O3 88.46(14) 4_566 . ?
N7 Fe2 O3 88.46(14) 17_556 . ?
N7 Fe2 O3 88.46(14) 20_565 . ?
N7 Fe2 O3 88.46(14) . . ?
N7 Fe2 N7 89.957(8) 20_565 . ?
N7 Fe2 N7 89.960(8) 17_556 . ?
N7 Fe2 N7 176.9(3) 20_565 17_556 ?
N7 Fe2 N7 89.959(8) 4_566 20_565 ?
N7 Fe2 N7 89.959(8) 4_566 17_556 ?
N7 Fe2 N7 176.9(3) 4_566 . ?
N2 Fe3 N6 87.67(12) . . ?
N4 Fe3 N2 87.50(11) . . ?
N4 Fe3 N6 86.59(12) . . ?
C10 Fe3 N2 93.88(14) . . ?
C10 Fe3 N4 173.82(15) . . ?
C10 Fe3 N6 87.45(15) . . ?
C10 Fe3 C11 88.57(16) . . ?
C10 Fe3 C12 90.65(15) . . ?
C11 Fe3 N2 89.46(14) . . ?
C11 Fe3 N4 97.47(13) . . ?
C11 Fe3 N6 174.92(14) . . ?
C12 Fe3 N2 175.28(13) . . ?
C12 Fe3 N4 87.85(13) . . ?
C12 Fe3 N6 91.21(14) . . ?
C12 Fe3 C11 91.98(15) . . ?
Fe2 O3 H3A 129.9 . . ?
Fe2 O3 H3B 129.9 . . ?
H3A O3 H3B 100.2 . . ?
N2 N1 B1 119.0(3) . . ?
C1 N1 N2 109.8(3) . . ?
C1 N1 B1 131.2(3) . . ?
N1 N2 Fe3 120.2(2) . . ?
C3 N2 Fe3 132.8(3) . . ?
C3 N2 N1 106.9(3) . . ?
N4 N3 B1 119.5(3) . . ?
C4 N3 N4 109.6(3) . . ?
C4 N3 B1 130.3(3) . . ?
N3 N4 Fe3 119.5(2) . . ?
C6 N4 Fe3 132.7(2) . . ?
C6 N4 N3 106.5(3) . . ?
N6 N5 B1 117.9(3) . . ?
C7 N5 N6 109.7(3) . . ?
C7 N5 B1 132.4(3) . . ?
N5 N6 Fe3 120.6(2) . . ?
C9 N6 Fe3 132.6(3) . . ?
C9 N6 N5 106.7(3) . . ?
C10 N7 Fe2 152.3(4) . . ?
C11 N8 Fe1 163.6(3) . 10 ?
C12 N9 Fe1 166.0(3) . . ?
C13 N10 Fe1 121.1(2) . . ?
C13 N10 Fe1 121.1(2) 14_556 . ?
C13 N10 C13 117.7(5) . 14_556 ?
N1 C1 H1 125.8 . . ?
N1 C1 C2 108.4(3) . . ?
C2 C1 H1 125.8 . . ?
C1 C2 H2 127.6 . . ?
C1 C2 C3 104.9(3) . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 110.0(3) . . ?
N2 C3 H3 125.0 . . ?
C2 C3 H3 125.0 . . ?
N3 C4 H4 125.6 . . ?
N3 C4 C5 108.7(3) . . ?
C5 C4 H4 125.6 . . ?
C4 C5 H5 127.7 . . ?
C4 C5 C6 104.5(3) . . ?
C6 C5 H5 127.7 . . ?
N4 C6 C5 110.7(3) . . ?
N4 C6 H6 124.7 . . ?
C5 C6 H6 124.7 . . ?
N5 C7 H7 125.8 . . ?
N5 C7 C8 108.4(4) . . ?
C8 C7 H7 125.8 . . ?
C7 C8 H8 127.6 . . ?
C7 C8 C9 104.8(4) . . ?
C9 C8 H8 127.6 . . ?
N6 C9 C8 110.4(3) . . ?
N6 C9 H9 124.8 . . ?
C8 C9 H9 124.8 . . ?
N7 C10 Fe3 174.7(3) . . ?
N8 C11 Fe3 172.7(3) . . ?
N9 C12 Fe3 175.0(3) . . ?
N10 C13 H13 118.6 . . ?
N10 C13 C14 122.8(4) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C14 118.7(5) 14_556 . ?
C14 C15 C16 120.7(3) 14_556 . ?
C14 C15 C16 120.7(3) . . ?
O4 C16 O4 123.5(7) . 14_556 ?
O4 C16 C15 118.3(4) 14_556 . ?
O4 C16 C15 118.3(4) . . ?
N1 B1 N3 108.1(3) . . ?
N1 B1 H1A 111.8 . . ?
N3 B1 H1A 111.8 . . ?
N5 B1 N1 107.1(3) . . ?
N5 B1 N3 106.0(3) . . ?
N5 B1 H1A 111.8 . . ?

_platon_squeeze_details          ?
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 0.000 7 0 ' '
2 0.500 0.000 0.000 7 0 ' '
3 0.681 0.001 0.142 6098 1066 ' '
4 0.000 0.000 0.500 7 0 ' '
5 0.500 0.000 0.500 7 0 ' '
6 0.186 0.083 0.186 7 2 ' '
7 0.314 0.083 0.186 7 2 ' '
8 0.186 0.083 0.314 7 2 ' '
9 0.314 0.083 0.314 7 2 ' '
10 0.250 0.251 0.250 486 45 ' '
11 0.184 0.184 0.081 7 1 ' '
12 0.316 0.184 0.081 7 1 ' '
13 0.081 0.184 0.184 7 1 ' '
14 0.419 0.184 0.184 7 1 ' '
15 0.081 0.184 0.316 7 1 ' '
16 0.419 0.184 0.316 7 1 ' '
17 0.184 0.184 0.419 7 1 ' '
18 0.316 0.184 0.419 7 1 ' '
19 0.184 0.316 0.081 7 1 ' '
20 0.316 0.316 0.081 7 1 ' '
21 0.081 0.316 0.184 7 1 ' '
22 0.419 0.316 0.184 7 1 ' '
23 0.081 0.316 0.316 7 1 ' '
24 0.419 0.316 0.316 7 1 ' '
25 0.184 0.316 0.419 7 1 ' '
26 0.316 0.316 0.419 7 1 ' '
27 0.184 0.419 0.184 7 1 ' '
28 0.316 0.419 0.184 7 1 ' '
29 0.184 0.419 0.316 7 1 ' '
30 0.316 0.419 0.316 7 1 ' '
31 0.000 0.500 0.000 7 0 ' '
32 0.500 0.500 0.000 7 0 ' '
33 0.000 0.500 0.500 7 0 ' '
34 0.500 0.500 0.500 7 0 ' '
35 0.686 0.583 0.686 7 2 ' '
36 0.814 0.583 0.686 7 2 ' '
37 0.686 0.583 0.814 7 2 ' '
38 0.814 0.583 0.814 7 2 ' '
39 0.750 0.751 0.750 486 45 ' '
40 0.684 0.684 0.581 7 1 ' '
41 0.816 0.684 0.581 7 1 ' '
42 0.581 0.684 0.684 7 1 ' '
43 0.919 0.684 0.684 7 1 ' '
44 0.581 0.684 0.816 7 1 ' '
45 0.919 0.684 0.816 7 1 ' '
46 0.684 0.684 0.919 7 1 ' '
47 0.816 0.684 0.919 7 1 ' '
48 0.684 0.816 0.581 7 1 ' '
49 0.816 0.816 0.581 7 1 ' '
50 0.581 0.816 0.684 7 1 ' '
51 0.919 0.816 0.684 7 1 ' '
52 0.581 0.816 0.816 7 1 ' '
53 0.919 0.816 0.816 7 1 ' '
54 0.684 0.816 0.919 7 1 ' '
55 0.816 0.816 0.919 7 1 ' '
56 0.684 0.919 0.684 7 1 ' '
57 0.816 0.919 0.684 7 1 ' '
58 0.684 0.919 0.816 7 1 ' '
59 0.816 0.919 0.816 7 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
