# 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_190518-3-120k_sq
_database_code_depnum_ccdc_archive 'CCDC 2105094'
loop_
_audit_author_name
_audit_author_address
'Arshia Sulaiman'
;Nankai University
China
;
_audit_update_record             
;
2021-08-24 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;
_audit_creation_date             2019-08-30
_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         'C54 H62 B2 Fe3 N22'
_chemical_formula_sum            'C54 H62 B2 Fe3 N22'
_chemical_formula_weight         1208.42
_chemical_melting_point          ?
_atom_type_scat_source           C

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

_cell_length_a                   15.1055(4)
_cell_length_b                   15.2765(5)
_cell_length_c                   17.9517(5)
_cell_angle_alpha                66.834(3)
_cell_angle_beta                 84.748(2)
_cell_angle_gamma                63.152(3)
_cell_volume                     3379.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18451
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.1220
_cell_measurement_theta_min      2.6730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34602
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.454
_diffrn_reflns_theta_min         2.692
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  22.00   0.50    0.50    --    0.00  77.00 -60.00  124
  2  ω     34.00  65.00   0.50    0.50    --    0.00  57.00-180.00   62
  3  ω      5.00  74.00   0.50    0.50    --    0.00  57.00 -90.00  138
  4  ω    -89.00  40.00   0.50    0.50    --    0.00 -77.00-120.00  258
  5  ω     25.00  89.00   0.50    0.50    --    0.00  77.00 -60.00  128
  6  ω     90.00 136.00   0.50    1.80    --   98.20 -82.00 -60.00   92
  7  ω     86.00 188.00   0.50    1.80    --   98.20  61.00 150.00  204
  8  ω     31.00  58.00   0.50    1.80    --   98.20 -45.00 150.00   54
  9  ω     10.00  36.00   0.50    1.80    --   98.20 -82.00 120.00   52
 10  ω      9.00 188.00   0.50    1.80    --   98.20 -15.00 -60.00  358
 11  ω     79.00 140.00   0.50    1.80    --   98.20 -82.00 120.00  122
 12  ω      9.00 141.00   0.50    1.80    --   98.20 -82.00-120.00  264
 13  ω     20.00  75.00   0.50    1.80    --   98.20 -77.00-180.00  110
 14  ω     35.00 135.00   0.50    1.80    --   98.20 -82.00  30.00  200
 15  ω    132.00 165.00   0.50    1.80    --   98.20  15.00  30.00   66
 16  ω     26.00  83.00   0.50    1.80    --   98.20  15.00  30.00  114
 17  ω     18.00 129.00   0.50    1.80    --   98.20 -61.00-120.00  222
 18  ω     65.00 103.00   0.50    1.80    --   98.20 -82.00-150.00   76
 19  ω     44.00 149.00   0.50    1.80    --   98.20 -30.00   0.00  210
 20  ω     78.00 125.00   0.50    1.80    --   98.20 -82.00   0.00   94
 21  ω     90.00 115.00   0.50    1.80    --   98.20 -82.00  60.00   50
 22  ω     23.00  49.00   0.50    1.80    --   98.20 -82.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0195955000
_diffrn_orient_matrix_UB_12      -0.0979315000
_diffrn_orient_matrix_UB_13      0.0433767000
_diffrn_orient_matrix_UB_21      0.0144870000
_diffrn_orient_matrix_UB_22      -0.0211068000
_diffrn_orient_matrix_UB_23      -0.0784687000
_diffrn_orient_matrix_UB_31      0.1123304000
_diffrn_orient_matrix_UB_32      -0.0715482000
_diffrn_orient_matrix_UB_33      0.0277719000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11717
_reflns_number_total             13127
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         13127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.083
_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)+(0.0504P)²+2.1517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27),
 C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42),
  C47(H47), C52(H52)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C40(H40A,H40B,H40C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C54(H54A,
 H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_site_disorder_group        Fe3

_atom_site_aniso_U_12            Fe3

_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.
;
_geom_bond_publ_flag             Fe3

_geom_angle_publ_flag            N1

_platon_squeeze_details          
;
TITL 190518-3-120k_a.res in P-1
CELL   15.1055   15.2765   17.9517     66.83     84.75     63.15
SPGR P-1
# Solvent Accessible Volume =       920
# Electrons Found in S.A.V. =       161
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.796 0.512 0.256 !       8.04 eA-3
C102 0.440 0.732 0.317 !       7.06 eA-3
C103 0.288 0.685 0.396 !       6.49 eA-3
C104 0.624 0.581 0.328 !       5.92 eA-3
C105 0.844 1.000 0.346 !       5.81 eA-3
C106 1.005 0.798 0.413 !       5.44 eA-3
C107 0.162 0.797 0.485 !       3.80 eA-3
C108 0.778 0.321 0.343 !       3.76 eA-3
C109 0.646 0.554 0.410 !       3.62 eA-3
C110 0.812 0.185 0.386 !       2.97 eA-3
C111 0.140 0.907 0.434 !       2.92 eA-3
C112 0.700 0.351 0.298 !       2.81 eA-3
C113 0.870 0.053 0.330 !       2.02 eA-3
C114 0.956 0.018 0.371 !       1.50 eA-3
C115 0.780 0.087 0.371 !       1.36 eA-3
Q116 0.625 0.722 0.049 !       0.91 eA-3
Q117 0.486 0.350 0.207 !       0.85 eA-3
C118 0.326 0.825 0.359 !       0.85 eA-3
Q119 0.516 0.392 0.205 !       0.85 eA-3
Q120 0.136 0.550 0.368 !       0.76 eA-3
Q121 0.690 0.959 0.456 !       0.76 eA-3
C122 0.293 0.845 0.277 !       0.76 eA-3
Q123 0.061 0.409 0.316 !       0.76 eA-3
Q124 0.811 0.687 0.346 !       0.76 eA-3
Q125 0.499 0.145 0.028 !       0.74 eA-3
C126 0.764 0.382 0.434 !       0.74 eA-3
Q127 0.350 0.494 0.347 !       0.73 eA-3
Q128 0.700 0.509 0.107 !       0.72 eA-3
Q129 0.456 0.855 0.110 !       0.72 eA-3
Q130 0.421 0.515 0.044 !       0.72 eA-3
Q131 0.625 0.863 0.218 !       0.71 eA-3
Q132 0.221 0.340 0.389 !       0.71 eA-3
Q133 0.116 0.190 0.099 !       0.71 eA-3
Q134 0.525 0.823 0.123 !       0.70 eA-3
C135 0.730 0.406 0.462 !       0.69 eA-3
Q136 0.901 0.194 0.092 !       0.69 eA-3
Q137 0.673 0.909 0.237 !       0.69 eA-3
Q138 0.666 0.298 0.332 !       0.69 eA-3
Q139 0.970 0.289 0.169 !       0.68 eA-3
Q140 0.096 0.380 0.128 !       0.68 eA-3
C141 0.099 0.746 0.440 !       0.68 eA-3
Q142 0.231 0.116 0.252 !       0.68 eA-3
Q143 0.720 0.852 0.405 !       0.68 eA-3
Q144 0.408 0.307 0.046 !       0.68 eA-3
Q145 0.344 0.083 0.435 !       0.68 eA-3
Q146 0.154 0.048 0.486 !       0.67 eA-3
Q147 0.470 0.115 0.439 !       0.67 eA-3
C148 0.918 0.982 0.342 !       0.67 eA-3
Q149 0.115 0.729 0.295 !       0.66 eA-3
Q150 0.414 0.717 0.045 !       0.66 eA-3
Q151 0.123 0.444 0.141 !       0.66 eA-3
Q152 0.896 0.819 0.207 !       0.66 eA-3
Q153 0.344 0.640 0.186 !       0.66 eA-3
Q154 0.061 0.596 0.484 !       0.65 eA-3
Q155 0.519 0.916 0.451 !       0.64 eA-3
Q156 0.592 0.541 0.128 !       0.64 eA-3
Q157 0.789 0.723 0.083 !       0.63 eA-3
Q158 0.702 0.229 0.138 !       0.63 eA-3
Q159 0.097 0.608 0.063 !       0.63 eA-3
Q160 0.015 0.316 0.343 !       0.62 eA-3
Q161 0.817 0.638 0.405 !       0.62 eA-3
Q162 0.173 0.177 0.105 !       0.62 eA-3
Q163 0.153 0.406 0.170 !       0.62 eA-3
Q164 0.653 0.456 0.096 !       0.61 eA-3
Q165 0.922 0.500 0.396 !       0.61 eA-3
Q166 0.903 0.522 0.027 !       0.60 eA-3
Q167 0.658 0.150 0.126 !       0.60 eA-3
C168 0.017 0.990 0.318 !       0.60 eA-3
Q169 0.614 0.578 0.010 !       0.60 eA-3
Q170 0.773 0.048 0.310 !       0.60 eA-3
Q171 0.891 0.390 0.167 !       0.59 eA-3
Q172 0.719 0.168 0.128 !       0.59 eA-3
C173 0.080 0.938 0.374 !       0.59 eA-3
Q174 0.311 0.208 0.057 !       0.59 eA-3
Q175 0.762 0.127 0.141 !       0.59 eA-3
Q176 0.182 0.269 0.388 !       0.58 eA-3
Q177 0.537 0.228 0.501 !       0.58 eA-3
Q178 0.630 1.000 0.056 !       0.58 eA-3
Q179 0.437 0.274 0.140 !       0.58 eA-3
Q180 0.424 0.374 0.251 !       0.57 eA-3
Q181 0.192 0.203 0.424 !       0.57 eA-3
Q182 0.265 0.328 0.347 !       0.57 eA-3
Q183 0.930 0.457 0.497 !       0.57 eA-3
Q184 0.988 0.165 0.408 !       0.57 eA-3
Q185 0.088 1.008 0.112 !       0.57 eA-3
Q186 0.825 0.029 0.012 !       0.56 eA-3
Q187 0.530 0.273 0.247 !       0.56 eA-3
Q188 0.943 0.343 0.331 !       0.56 eA-3
Q189 0.684 0.937 0.030 !       0.56 eA-3
Q190 0.641 0.507 0.079 !       0.56 eA-3
Q191 0.879 0.897 0.175 !       0.55 eA-3
Q192 0.713 0.844 0.183 !       0.55 eA-3
Q193 0.909 0.347 0.143 !       0.55 eA-3
Q194 0.075 0.059 0.025 !       0.55 eA-3
Q195 0.904 0.466 0.019 !       0.55 eA-3
Q196 0.504 0.079 0.142 !       0.54 eA-3
Q197 0.050 0.460 0.175 !       0.54 eA-3
Q198 0.881 0.555 0.409 !       0.54 eA-3
Q199 0.453 0.921 0.314 !       0.54 eA-3
;
_platon_squeeze_void_content     1

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.867
_oxdiff_exptl_absorpt_empirical_full_min 0.725
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6-9-1_sq
_database_code_depnum_ccdc_archive 'CCDC 2105095'
loop_
_audit_author_name
_audit_author_address
'Arshia Sulaiman'
;Nankai University
China
;
_audit_update_record             
;
2021-08-24 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;
_audit_creation_date             2021-08-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H38 B2 Fe3 N22, H2 O'
_chemical_formula_sum            'C42 H40 B2 Fe3 N22 O'
_chemical_formula_weight         1058.13
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   14.1399(2)
_cell_length_b                   13.4080(2)
_cell_length_c                   27.1794(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.1470(10)
_cell_angle_gamma                90
_cell_volume                     5055.67(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11593
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.5210
_cell_measurement_theta_min      3.6700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2168
_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  0.0474
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27440
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.353
_diffrn_reflns_theta_min         3.690
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  38.00   0.50   11.96    --    0.00  82.00 -90.00  126
  2  ω    -38.00  29.00   0.50   11.96    --    0.00 -82.00 -30.00  134
  3  ω    -14.00  17.00   0.50   11.96    --    0.00 -82.00-120.00   62
  4  ω    -34.00  36.00   0.50   11.96    --    0.00  82.00-180.00  140
  5  ω    101.00 127.00   0.50   30.00    --  101.30 -82.00  60.00   52
  6  ω     36.00 133.00   0.50   30.00    --  101.30 -82.00 150.00  194
  7  ω     64.00 102.00   0.50   30.00    --  101.30 -38.00   0.00   76
  8  ω     16.00 128.00   0.50   30.00    --  101.30 -19.00   0.00  224
  9  ω     15.00  46.00   0.50   30.00    --  101.30 -38.00   0.00   62
 10  ω     13.00  38.00   0.50   30.00    --  101.30 -82.00-180.00   50
 11  ω     22.00 128.00   0.50   30.00    --  101.30 -57.00 150.00  212
 12  ω     83.00 191.00   0.50   30.00    --  101.30  19.00 -30.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0721876000
_diffrn_orient_matrix_UB_12      0.0199974000
_diffrn_orient_matrix_UB_13      0.0346990000
_diffrn_orient_matrix_UB_21      -0.0840866000
_diffrn_orient_matrix_UB_22      -0.0068394000
_diffrn_orient_matrix_UB_23      -0.0453412000
_diffrn_orient_matrix_UB_31      -0.0075315000
_diffrn_orient_matrix_UB_32      -0.1128767000
_diffrn_orient_matrix_UB_33      0.0089011000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8809
_reflns_number_total             10203
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      1.062
_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)+(0.0674P)²+35.6990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2099
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O018(H01l,H01m)
2.b Ternary CH refined with riding coordinates:
 B01S(H01S), B01T(H01T)
2.c Secondary CH2 refined with riding coordinates:
 C00Y(H00a,H00b), C01L(H01b,H01g), C01O(H01j,H01k)
2.d Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C015(H015), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I), C01N(H01N), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y)
;
_atom_sites_solution_hydrogens   mixed
_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
Fe01 Fe 0.81075(5) 0.75450(6) 0.42443(3) 0.02182(19) Uani 1 1 d . . . . .
Fe02 Fe 0.97417(5) 0.53240(6) 0.31950(3) 0.02214(19) Uani 1 1 d . . . . .
Fe03 Fe 0.56811(6) 0.97862(6) 0.32204(3) 0.0239(2) Uani 1 1 d . . . . .
N004 N 0.9071(3) 0.5095(3) 0.21234(16) 0.0251(9) Uani 1 1 d . . . . .
N005 N 1.0567(3) 0.6068(3) 0.23749(16) 0.0238(9) Uani 1 1 d . . . . .
N006 N 0.8635(3) 0.6825(3) 0.37266(16) 0.0243(9) Uani 1 1 d . . . . .
N007 N 0.7216(3) 0.8308(3) 0.37466(16) 0.0254(9) Uani 1 1 d . . . . .
N008 N 0.6266(3) 0.9965(3) 0.26275(18) 0.0270(9) Uani 1 1 d . . . . .
N009 N 0.7186(3) 0.6467(4) 0.43095(16) 0.0285(10) Uani 1 1 d . . . . .
N00A N 0.8780(3) 0.5199(3) 0.25674(17) 0.0251(9) Uani 1 1 d . . . . .
N00B N 1.0466(3) 0.6267(3) 0.28513(16) 0.0254(9) Uani 1 1 d . . . . .
N00C N 0.7642(3) 0.8190(3) 0.48101(16) 0.0239(9) Uani 1 1 d . . . . .
N00D N 0.4739(3) 0.8845(3) 0.28270(17) 0.0261(9) Uani 1 1 d . . . . .
N00E N 0.4332(3) 0.9095(3) 0.23458(17) 0.0251(9) Uani 1 1 d . . . . .
N00F N 1.0454(3) 0.4217(3) 0.29476(16) 0.0244(9) Uani 1 1 d . . . . .
N00G N 1.0593(3) 0.4217(3) 0.24656(16) 0.0255(9) Uani 1 1 d . . . . .
N00H N 0.4793(3) 1.0899(3) 0.29686(18) 0.0278(10) Uani 1 1 d . . . . .
N00I N 0.9218(3) 0.8468(4) 0.43416(17) 0.0289(10) Uani 1 1 d . . . . .
N00J N 0.8976(3) 0.6768(4) 0.47846(17) 0.0285(10) Uani 1 1 d . . . . .
N10 N 0.5695(3) 1.0094(4) 0.21673(18) 0.0310(10) Uani 1 1 d . . . . .
N11 N 0.4366(3) 1.0929(3) 0.24796(18) 0.0292(10) Uani 1 1 d . . . . .
N00M N 1.1337(4) 0.5395(4) 0.41431(18) 0.0360(11) Uani 1 1 d . . . . .
N00N N 0.4682(4) 0.9473(4) 0.41222(19) 0.0376(12) Uani 1 1 d . . . . .
C00O C 1.1072(4) 0.3392(4) 0.2390(2) 0.0269(11) Uani 1 1 d . . . . .
H00O H 1.125195 0.321981 0.208963 0.032 Uiso 1 1 calc R U . . .
C00P C 1.1261(4) 0.2835(4) 0.2821(2) 0.0300(12) Uani 1 1 d . . . . .
H00P H 1.158535 0.222917 0.287342 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.7182(4) 1.0013(4) 0.2560(2) 0.0294(12) Uani 1 1 d . . . . .
H00Q H 0.772498 0.994627 0.281296 0.035 Uiso 1 1 calc R U . . .
C00R C 0.6283(4) 1.0228(4) 0.1828(2) 0.0275(11) Uani 1 1 d . . . . .
H00R H 0.607668 1.033857 0.148680 0.033 Uiso 1 1 calc R U . . .
C00S C 1.1072(4) 0.6813(4) 0.2213(2) 0.0282(11) Uani 1 1 d . . . . .
H00S H 1.124422 0.684758 0.189966 0.034 Uiso 1 1 calc R U . . .
C00T C 1.0898(4) 0.7136(4) 0.2987(2) 0.0274(11) Uani 1 1 d . . . . .
H00T H 1.093298 0.744361 0.329641 0.033 Uiso 1 1 calc R U . . .
C00U C 0.4378(4) 0.7968(4) 0.2923(2) 0.0279(11) Uani 1 1 d . . . . .
H00U H 0.453349 0.763161 0.322665 0.034 Uiso 1 1 calc R U . . .
C00V C 0.7812(4) 0.5111(4) 0.2472(2) 0.0285(11) Uani 1 1 d . . . . .
H00V H 0.742274 0.515847 0.271033 0.034 Uiso 1 1 calc R U . . .
C00W C 0.6625(4) 0.8788(4) 0.35092(19) 0.0244(10) Uani 1 1 d . . . . .
C00X C 1.1290(4) 0.7513(4) 0.2590(2) 0.0290(11) Uani 1 1 d . . . . .
H00X H 1.162498 0.810811 0.258159 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.8843(4) 0.7096(5) 0.5290(2) 0.0324(12) Uani 1 1 d . . . . .
H00A H 0.943575 0.739868 0.546519 0.039 Uiso 1 1 calc R U . . .
H00B H 0.871414 0.651659 0.548013 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.8288(4) 0.4919(4) 0.1754(2) 0.0291(12) Uani 1 1 d . . . . .
H00Z H 0.829831 0.480454 0.141750 0.035 Uiso 1 1 calc R U . . .
C010 C 0.3740(4) 0.7627(4) 0.2508(2) 0.0310(12) Uani 1 1 d . . . . .
H010 H 0.339395 0.703296 0.247784 0.037 Uiso 1 1 calc R U . . .
C011 C 0.7483(4) 0.4940(4) 0.1964(2) 0.0316(12) Uani 1 1 d . . . . .
H011 H 0.684690 0.485643 0.180052 0.038 Uiso 1 1 calc R U . . .
C012 C 1.0856(4) 0.3385(4) 0.3161(2) 0.0278(11) Uani 1 1 d . . . . .
H012 H 1.086349 0.319856 0.349100 0.033 Uiso 1 1 calc R U . . .
C013 C 1.0723(4) 0.5381(4) 0.3794(2) 0.0275(11) Uani 1 1 d . . . . .
C014 C 0.8031(4) 0.7831(4) 0.5266(2) 0.0286(11) Uani 1 1 d . . . . .
C015 C 0.6223(4) 0.6517(5) 0.4216(2) 0.0371(14) Uani 1 1 d . . . . .
H015 H 0.593359 0.707401 0.404625 0.045 Uiso 1 1 calc R U . . .
C016 C 0.9033(4) 0.6329(4) 0.3486(2) 0.0256(11) Uani 1 1 d . . . . .
C017 C 0.5078(4) 0.9600(4) 0.3791(2) 0.0303(12) Uani 1 1 d . . . . .
O018 O 0.9025(4) 1.2026(5) 0.4107(3) 0.0746(18) Uani 1 1 d G . . . .
H01L H 0.883116 1.260080 0.399872 0.112 Uiso 1 1 d G U . . .
H01M H 0.851330 1.167969 0.407508 0.112 Uiso 1 1 d G U . . .
C019 C 0.7196(4) 1.0174(4) 0.2064(2) 0.0339(13) Uani 1 1 d . . . . .
H019 H 0.773969 1.023416 0.192090 0.041 Uiso 1 1 calc R U . . .
C01A C 0.3726(4) 0.8355(4) 0.2147(2) 0.0292(12) Uani 1 1 d . . . . .
H01A H 0.336261 0.833996 0.182312 0.035 Uiso 1 1 calc R U . . .
N01B N 0.7133(4) 1.1184(4) 0.3862(3) 0.0548(16) Uani 1 1 d . . . . .
C01C C 0.3910(4) 1.2278(4) 0.2835(3) 0.0394(15) Uani 1 1 d . . . . .
H01C H 0.361490 1.287933 0.288519 0.047 Uiso 1 1 calc R U . . .
C01D C 0.3830(4) 1.1763(5) 0.2396(3) 0.0379(14) Uani 1 1 d . . . . .
H01D H 0.346468 1.195660 0.208904 0.045 Uiso 1 1 calc R U . . .
C01E C 0.6939(4) 0.8874(4) 0.4775(2) 0.0288(12) Uani 1 1 d . . . . .
H01E H 0.668274 0.914333 0.446260 0.035 Uiso 1 1 calc R U . . .
C01F C 0.6583(4) 0.9193(4) 0.5188(2) 0.0327(12) Uani 1 1 d . . . . .
H01F H 0.608557 0.965750 0.514968 0.039 Uiso 1 1 calc R U . . .
C01G C 0.9031(4) 0.4409(4) 0.3531(2) 0.0347(13) Uani 1 1 d . . . . .
C01H C 0.4523(4) 1.1716(4) 0.3193(3) 0.0361(13) Uani 1 1 d . . . . .
H01H H 0.471384 1.187934 0.352974 0.043 Uiso 1 1 calc R U . . .
C01I C 0.9226(5) 0.9425(5) 0.4220(2) 0.0378(14) Uani 1 1 d . . . . .
H01I H 0.865542 0.972441 0.405949 0.045 Uiso 1 1 calc R U . . .
N01J N 0.8588(5) 0.3901(4) 0.3733(3) 0.0557(17) Uani 1 1 d . . . . .
C01K C 0.7613(5) 0.5662(5) 0.4555(2) 0.0379(14) Uani 1 1 d . . . . .
C01L C 0.8688(5) 0.5698(4) 0.4691(2) 0.0383(14) Uani 1 1 d . . . . .
H01B H 0.896758 0.543178 0.441920 0.046 Uiso 1 1 calc R U . . .
H01G H 0.891506 0.530310 0.498902 0.046 Uiso 1 1 calc R U . . .
C01M C 0.6588(4) 1.0690(4) 0.3617(2) 0.0346(13) Uani 1 1 d . . . . .
C01N C 0.7707(4) 0.8139(5) 0.5693(2) 0.0384(14) Uani 1 1 d . . . . .
H01N H 0.799078 0.788394 0.600490 0.046 Uiso 1 1 calc R U . . .
C01O C 0.9978(4) 0.6967(5) 0.4724(2) 0.0362(14) Uani 1 1 d . . . . .
H01J H 1.013811 0.654886 0.446028 0.043 Uiso 1 1 calc R U . . .
H01K H 1.042506 0.681748 0.503332 0.043 Uiso 1 1 calc R U . . .
C01P C 1.0900(5) 0.8577(6) 0.4704(2) 0.0489(18) Uani 1 1 d . . . . .
H01P H 1.146130 0.827264 0.487198 0.059 Uiso 1 1 calc R U . . .
C01Q C 1.0052(4) 0.8036(5) 0.4593(2) 0.0365(14) Uani 1 1 d . . . . .
C01R C 0.6966(5) 0.8822(5) 0.5655(2) 0.0375(14) Uani 1 1 d . . . . .
H01R H 0.673395 0.902489 0.593659 0.045 Uiso 1 1 calc R U . . .
B01S B 0.4594(4) 1.0094(5) 0.2130(3) 0.0293(13) Uani 1 1 d . . . . .
H01S H 0.425001 1.019156 0.178403 0.035 Uiso 1 1 calc R U . . .
B01T B 1.0168(4) 0.5077(5) 0.2128(2) 0.0266(12) Uani 1 1 d . . . . .
H01T H 1.030198 0.500803 0.178910 0.032 Uiso 1 1 calc R U . . .
C01U C 1.0916(5) 0.9545(7) 0.4568(3) 0.055(2) Uani 1 1 d . . . . .
H01U H 1.148886 0.990505 0.463743 0.065 Uiso 1 1 calc R U . . .
C01V C 0.5631(6) 0.5795(7) 0.4355(3) 0.056(2) Uani 1 1 d . . . . .
H01V H 0.496508 0.587583 0.429668 0.067 Uiso 1 1 calc R U . . .
C01W C 1.0071(6) 1.0001(6) 0.4325(3) 0.053(2) Uani 1 1 d . . . . .
H01W H 1.006556 1.066976 0.423446 0.064 Uiso 1 1 calc R U . . .
C01X C 0.7076(7) 0.4881(6) 0.4692(3) 0.061(2) Uani 1 1 d . . . . .
H01X H 0.738025 0.432220 0.485254 0.074 Uiso 1 1 calc R U . . .
C01Y C 0.6066(7) 0.4946(7) 0.4585(3) 0.074(3) Uani 1 1 d . . . . .
H01Y H 0.569307 0.442357 0.466755 0.089 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
Fe01 N006 1.968(4) . ?
Fe01 N007 1.951(4) . ?
Fe01 N009 1.976(5) . ?
Fe01 N00C 1.984(4) . ?
Fe01 N00I 1.976(5) . ?
Fe01 N00J 2.013(4) . ?
Fe02 N00A 1.972(5) . ?
Fe02 N00B 1.972(5) . ?
Fe02 N00F 1.983(4) . ?
Fe02 C013 1.926(6) . ?
Fe02 C016 1.937(5) . ?
Fe02 C01G 1.924(6) . ?
Fe03 N008 1.963(5) . ?
Fe03 N00D 1.989(4) . ?
Fe03 N00H 1.985(4) . ?
Fe03 C00W 1.945(5) . ?
Fe03 C017 1.924(6) . ?
Fe03 C01M 1.934(6) . ?
N004 N00A 1.356(6) . ?
N004 C00Z 1.365(7) . ?
N004 B01T 1.549(7) . ?
N005 N00B 1.356(6) . ?
N005 C00S 1.350(7) . ?
N005 B01T 1.545(7) . ?
N006 C016 1.153(7) . ?
N007 C00W 1.149(7) . ?
N008 N10 1.363(6) . ?
N008 C00Q 1.344(7) . ?
N009 C015 1.339(7) . ?
N009 C01K 1.348(8) . ?
N00A C00V 1.348(7) . ?
N00B C00T 1.335(7) . ?
N00C C014 1.344(7) . ?
N00C C01E 1.342(7) . ?
N00D N00E 1.365(6) . ?
N00D C00U 1.328(7) . ?
N00E C01A 1.353(7) . ?
N00E B01S 1.537(8) . ?
N00F N00G 1.362(6) . ?
N00F C012 1.332(7) . ?
N00G C00O 1.334(7) . ?
N00G B01T 1.523(8) . ?
N00H N11 1.350(7) . ?
N00H C01H 1.344(8) . ?
N00I C01I 1.327(8) . ?
N00I C01Q 1.371(8) . ?
N00J C00Y 1.487(7) . ?
N00J C01L 1.500(8) . ?
N00J C01O 1.483(7) . ?
N10 C00R 1.367(7) . ?
N10 B01S 1.540(7) . ?
N11 C01D 1.345(7) . ?
N11 B01S 1.542(8) . ?
N00M C013 1.155(7) . ?
N00N C017 1.162(8) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.371(8) . ?
C00P H00P 0.9300 . ?
C00P C012 1.390(8) . ?
C00Q H00Q 0.9300 . ?
C00Q C019 1.369(8) . ?
C00R H00R 0.9300 . ?
C00R C019 1.328(8) . ?
C00S H00S 0.9300 . ?
C00S C00X 1.380(8) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.399(8) . ?
C00U H00U 0.9300 . ?
C00U C010 1.378(8) . ?
C00V H00V 0.9300 . ?
C00V C011 1.387(8) . ?
C00X H00X 0.9300 . ?
C00Y H00A 0.9700 . ?
C00Y H00B 0.9700 . ?
C00Y C014 1.506(8) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.369(8) . ?
C010 H010 0.9300 . ?
C010 C01A 1.382(8) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C014 C01N 1.389(8) . ?
C015 H015 0.9300 . ?
C015 C01V 1.379(9) . ?
O018 H01L 0.8502 . ?
O018 H01M 0.8500 . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
N01B C01M 1.131(8) . ?
C01C H01C 0.9300 . ?
C01C C01D 1.364(10) . ?
C01C C01H 1.391(9) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01F 1.384(8) . ?
C01F H01F 0.9300 . ?
C01F C01R 1.373(8) . ?
C01G N01J 1.137(8) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01W 1.405(9) . ?
C01K C01L 1.495(9) . ?
C01K C01X 1.386(10) . ?
C01L H01B 0.9700 . ?
C01L H01G 0.9700 . ?
C01N H01N 0.9300 . ?
C01N C01R 1.381(8) . ?
C01O H01J 0.9700 . ?
C01O H01K 0.9700 . ?
C01O C01Q 1.486(10) . ?
C01P H01P 0.9300 . ?
C01P C01Q 1.384(9) . ?
C01P C01U 1.351(12) . ?
C01R H01R 0.9300 . ?
B01S H01S 0.9800 . ?
B01T H01T 0.9800 . ?
C01U H01U 0.9300 . ?
C01U C01W 1.390(12) . ?
C01V H01V 0.9300 . ?
C01V C01Y 1.385(13) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C01Y 1.404(13) . ?
C01Y H01Y 0.9300 . ?

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
N006 Fe01 N009 93.05(19) . . ?
N006 Fe01 N00C 174.96(18) . . ?
N006 Fe01 N00I 90.07(19) . . ?
N006 Fe01 N00J 90.34(18) . . ?
N007 Fe01 N006 92.57(18) . . ?
N007 Fe01 N009 95.55(19) . . ?
N007 Fe01 N00C 92.42(18) . . ?
N007 Fe01 N00I 98.9(2) . . ?
N007 Fe01 N00J 176.75(19) . . ?
N009 Fe01 N00C 85.75(19) . . ?
N009 Fe01 N00J 82.86(19) . . ?
N00C Fe01 N00J 84.65(18) . . ?
N00I Fe01 N009 165.05(19) . . ?
N00I Fe01 N00C 89.86(18) . . ?
N00I Fe01 N00J 82.5(2) . . ?
N00A Fe02 N00F 87.33(18) . . ?
N00B Fe02 N00A 88.80(18) . . ?
N00B Fe02 N00F 88.56(19) . . ?
C013 Fe02 N00A 176.6(2) . . ?
C013 Fe02 N00B 91.2(2) . . ?
C013 Fe02 N00F 89.2(2) . . ?
C013 Fe02 C016 88.4(2) . . ?
C016 Fe02 N00A 95.0(2) . . ?
C016 Fe02 N00B 96.0(2) . . ?
C016 Fe02 N00F 174.9(2) . . ?
C01G Fe02 N00A 91.2(2) . . ?
C01G Fe02 N00B 179.7(2) . . ?
C01G Fe02 N00F 91.7(2) . . ?
C01G Fe02 C013 88.9(3) . . ?
C01G Fe02 C016 83.7(2) . . ?
N008 Fe03 N00D 88.89(19) . . ?
N008 Fe03 N00H 87.95(19) . . ?
N00H Fe03 N00D 88.75(19) . . ?
C00W Fe03 N008 92.9(2) . . ?
C00W Fe03 N00D 96.7(2) . . ?
C00W Fe03 N00H 174.5(2) . . ?
C017 Fe03 N008 178.6(2) . . ?
C017 Fe03 N00D 89.8(2) . . ?
C017 Fe03 N00H 91.5(2) . . ?
C017 Fe03 C00W 87.8(2) . . ?
C017 Fe03 C01M 88.9(3) . . ?
C01M Fe03 N008 92.4(2) . . ?
C01M Fe03 N00D 178.7(2) . . ?
C01M Fe03 N00H 91.6(2) . . ?
C01M Fe03 C00W 83.0(2) . . ?
N00A N004 C00Z 109.2(4) . . ?
N00A N004 B01T 118.1(4) . . ?
C00Z N004 B01T 132.3(5) . . ?
N00B N005 B01T 119.1(4) . . ?
C00S N005 N00B 109.1(4) . . ?
C00S N005 B01T 131.7(5) . . ?
C016 N006 Fe01 169.2(4) . . ?
C00W N007 Fe01 170.2(4) . . ?
N10 N008 Fe03 120.0(3) . . ?
C00Q N008 Fe03 133.4(4) . . ?
C00Q N008 N10 106.6(5) . . ?
C015 N009 Fe01 127.7(4) . . ?
C015 N009 C01K 118.4(5) . . ?
C01K N009 Fe01 113.0(4) . . ?
N004 N00A Fe02 120.1(3) . . ?
C00V N00A Fe02 132.7(4) . . ?
C00V N00A N004 106.9(4) . . ?
N005 N00B Fe02 119.2(3) . . ?
C00T N00B Fe02 132.9(4) . . ?
C00T N00B N005 107.9(4) . . ?
C014 N00C Fe01 114.9(3) . . ?
C01E N00C Fe01 126.5(4) . . ?
C01E N00C C014 118.3(5) . . ?
N00E N00D Fe03 118.3(3) . . ?
C00U N00D Fe03 134.4(4) . . ?
C00U N00D N00E 107.3(4) . . ?
N00D N00E B01S 119.5(4) . . ?
C01A N00E N00D 108.7(4) . . ?
C01A N00E B01S 131.9(5) . . ?
N00G N00F Fe02 120.2(3) . . ?
C012 N00F Fe02 132.9(4) . . ?
C012 N00F N00G 106.8(4) . . ?
N00F N00G B01T 117.8(4) . . ?
C00O N00G N00F 108.7(4) . . ?
C00O N00G B01T 133.5(5) . . ?
N11 N00H Fe03 119.6(3) . . ?
C01H N00H Fe03 132.3(4) . . ?
C01H N00H N11 108.1(5) . . ?
C01I N00I Fe01 128.1(4) . . ?
C01I N00I C01Q 119.0(5) . . ?
C01Q N00I Fe01 112.8(4) . . ?
C00Y N00J Fe01 110.7(3) . . ?
C00Y N00J C01L 111.2(5) . . ?
C01L N00J Fe01 105.3(3) . . ?
C01O N00J Fe01 106.7(4) . . ?
C01O N00J C00Y 110.1(4) . . ?
C01O N00J C01L 112.7(5) . . ?
N008 N10 C00R 107.7(4) . . ?
N008 N10 B01S 118.2(5) . . ?
C00R N10 B01S 134.0(5) . . ?
N00H N11 B01S 118.6(4) . . ?
C01D N11 N00H 108.7(5) . . ?
C01D N11 B01S 132.6(5) . . ?
N00G C00O H00O 125.0 . . ?
N00G C00O C00P 110.0(5) . . ?
C00P C00O H00O 125.0 . . ?
C00O C00P H00P 128.0 . . ?
C00O C00P C012 104.0(5) . . ?
C012 C00P H00P 128.0 . . ?
N008 C00Q H00Q 125.1 . . ?
N008 C00Q C019 109.8(5) . . ?
C019 C00Q H00Q 125.1 . . ?
N10 C00R H00R 125.4 . . ?
C019 C00R N10 109.2(5) . . ?
C019 C00R H00R 125.4 . . ?
N005 C00S H00S 125.8 . . ?
N005 C00S C00X 108.5(5) . . ?
C00X C00S H00S 125.8 . . ?
N00B C00T H00T 125.3 . . ?
N00B C00T C00X 109.4(5) . . ?
C00X C00T H00T 125.3 . . ?
N00D C00U H00U 124.8 . . ?
N00D C00U C010 110.5(5) . . ?
C010 C00U H00U 124.8 . . ?
N00A C00V H00V 125.1 . . ?
N00A C00V C011 109.8(5) . . ?
C011 C00V H00V 125.1 . . ?
N007 C00W Fe03 168.4(5) . . ?
C00S C00X C00T 105.2(5) . . ?
C00S C00X H00X 127.4 . . ?
C00T C00X H00X 127.4 . . ?
N00J C00Y H00A 109.1 . . ?
N00J C00Y H00B 109.1 . . ?
N00J C00Y C014 112.7(4) . . ?
H00A C00Y H00B 107.8 . . ?
C014 C00Y H00A 109.1 . . ?
C014 C00Y H00B 109.1 . . ?
N004 C00Z H00Z 125.9 . . ?
N004 C00Z C011 108.1(5) . . ?
C011 C00Z H00Z 125.9 . . ?
C00U C010 H010 127.4 . . ?
C00U C010 C01A 105.2(5) . . ?
C01A C010 H010 127.4 . . ?
C00V C011 H011 127.1 . . ?
C00Z C011 C00V 105.8(5) . . ?
C00Z C011 H011 127.1 . . ?
N00F C012 C00P 110.6(5) . . ?
N00F C012 H012 124.7 . . ?
C00P C012 H012 124.7 . . ?
N00M C013 Fe02 177.2(5) . . ?
N00C C014 C00Y 116.5(5) . . ?
N00C C014 C01N 121.5(5) . . ?
C01N C014 C00Y 122.1(5) . . ?
N009 C015 H015 117.9 . . ?
N009 C015 C01V 124.2(7) . . ?
C01V C015 H015 117.9 . . ?
N006 C016 Fe02 168.9(5) . . ?
N00N C017 Fe03 177.3(5) . . ?
H01L O018 H01M 104.5 . . ?
C00Q C019 H019 126.7 . . ?
C00R C019 C00Q 106.6(5) . . ?
C00R C019 H019 126.7 . . ?
N00E C01A C010 108.3(5) . . ?
N00E C01A H01A 125.9 . . ?
C010 C01A H01A 125.9 . . ?
C01D C01C H01C 127.1 . . ?
C01D C01C C01H 105.8(5) . . ?
C01H C01C H01C 127.1 . . ?
N11 C01D C01C 109.0(6) . . ?
N11 C01D H01D 125.5 . . ?
C01C C01D H01D 125.5 . . ?
N00C C01E H01E 118.8 . . ?
N00C C01E C01F 122.3(5) . . ?
C01F C01E H01E 118.8 . . ?
C01E C01F H01F 120.1 . . ?
C01R C01F C01E 119.8(5) . . ?
C01R C01F H01F 120.1 . . ?
N01J C01G Fe02 177.1(6) . . ?
N00H C01H C01C 108.5(6) . . ?
N00H C01H H01H 125.7 . . ?
C01C C01H H01H 125.7 . . ?
N00I C01I H01I 119.1 . . ?
N00I C01I C01W 121.9(7) . . ?
C01W C01I H01I 119.1 . . ?
N009 C01K C01L 115.6(5) . . ?
N009 C01K C01X 121.5(7) . . ?
C01X C01K C01L 122.8(6) . . ?
N00J C01L H01B 110.2 . . ?
N00J C01L H01G 110.2 . . ?
C01K C01L N00J 107.6(5) . . ?
C01K C01L H01B 110.2 . . ?
C01K C01L H01G 110.2 . . ?
H01B C01L H01G 108.5 . . ?
N01B C01M Fe03 176.9(6) . . ?
C014 C01N H01N 119.9 . . ?
C01R C01N C014 120.1(6) . . ?
C01R C01N H01N 119.9 . . ?
N00J C01O H01J 110.1 . . ?
N00J C01O H01K 110.1 . . ?
N00J C01O C01Q 108.2(5) . . ?
H01J C01O H01K 108.4 . . ?
C01Q C01O H01J 110.1 . . ?
C01Q C01O H01K 110.1 . . ?
C01Q C01P H01P 119.9 . . ?
C01U C01P H01P 119.9 . . ?
C01U C01P C01Q 120.3(7) . . ?
N00I C01Q C01O 115.7(5) . . ?
N00I C01Q C01P 120.8(7) . . ?
C01P C01Q C01O 123.5(6) . . ?
C01F C01R C01N 117.9(6) . . ?
C01F C01R H01R 121.1 . . ?
C01N C01R H01R 121.1 . . ?
N00E B01S N10 106.8(4) . . ?
N00E B01S N11 107.6(5) . . ?
N00E B01S H01S 111.8 . . ?
N10 B01S N11 106.8(5) . . ?
N10 B01S H01S 111.8 . . ?
N11 B01S H01S 111.8 . . ?
N004 B01T H01T 111.7 . . ?
N005 B01T N004 105.8(4) . . ?
N005 B01T H01T 111.7 . . ?
N00G B01T N004 107.1(4) . . ?
N00G B01T N005 108.7(4) . . ?
N00G B01T H01T 111.7 . . ?
C01P C01U H01U 120.2 . . ?
C01P C01U C01W 119.6(6) . . ?
C01W C01U H01U 120.2 . . ?
C015 C01V H01V 121.3 . . ?
C015 C01V C01Y 117.4(7) . . ?
C01Y C01V H01V 121.3 . . ?
C01I C01W H01W 120.8 . . ?
C01U C01W C01I 118.4(7) . . ?
C01U C01W H01W 120.8 . . ?
C01K C01X H01X 120.5 . . ?
C01K C01X C01Y 119.0(7) . . ?
C01Y C01X H01X 120.5 . . ?
C01V C01Y C01X 119.3(7) . . ?
C01V C01Y H01Y 120.3 . . ?
C01X C01Y H01Y 120.3 . . ?

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
Fe01 N006 C016 Fe02 24(4) . . . . ?
Fe01 N009 C015 C01V -167.7(5) . . . . ?
Fe01 N009 C01K C01L -4.9(7) . . . . ?
Fe01 N009 C01K C01X 172.0(6) . . . . ?
Fe01 N00C C014 C00Y 7.5(6) . . . . ?
Fe01 N00C C014 C01N -173.6(5) . . . . ?
Fe01 N00C C01E C01F 171.9(4) . . . . ?
Fe01 N00I C01I C01W 178.1(5) . . . . ?
Fe01 N00I C01Q C01O 2.4(6) . . . . ?
Fe01 N00I C01Q C01P -178.7(5) . . . . ?
Fe01 N00J C00Y C014 6.2(6) . . . . ?
Fe01 N00J C01L C01K -41.3(5) . . . . ?
Fe01 N00J C01O C01Q 39.4(5) . . . . ?
Fe02 N00A C00V C011 -173.7(4) . . . . ?
Fe02 N00B C00T C00X -178.4(4) . . . . ?
Fe02 N00F N00G C00O -178.9(3) . . . . ?
Fe02 N00F N00G B01T -1.3(6) . . . . ?
Fe02 N00F C012 C00P 178.9(4) . . . . ?
Fe03 N008 N10 C00R 178.3(4) . . . . ?
Fe03 N008 N10 B01S 0.0(6) . . . . ?
Fe03 N008 C00Q C019 -178.4(4) . . . . ?
Fe03 N00D N00E C01A 179.5(3) . . . . ?
Fe03 N00D N00E B01S -1.4(6) . . . . ?
Fe03 N00D C00U C010 -179.6(4) . . . . ?
Fe03 N00H N11 C01D -177.8(4) . . . . ?
Fe03 N00H N11 B01S -0.6(6) . . . . ?
Fe03 N00H C01H C01C 177.5(4) . . . . ?
N004 N00A C00V C011 0.6(6) . . . . ?
N004 C00Z C011 C00V -1.3(6) . . . . ?
N005 N00B C00T C00X 0.0(6) . . . . ?
N005 C00S C00X C00T 0.8(6) . . . . ?
N008 N10 C00R C019 0.7(6) . . . . ?
N008 N10 B01S N00E -57.4(6) . . . . ?
N008 N10 B01S N11 57.6(6) . . . . ?
N008 C00Q C019 C00R 0.2(7) . . . . ?
N009 C015 C01V C01Y -3.2(11) . . . . ?
N009 C01K C01L N00J 31.6(7) . . . . ?
N009 C01K C01X C01Y -1.9(12) . . . . ?
N00A N004 C00Z C011 1.7(6) . . . . ?
N00A N004 B01T N005 -57.6(6) . . . . ?
N00A N004 B01T N00G 58.2(6) . . . . ?
N00A C00V C011 C00Z 0.4(6) . . . . ?
N00B N005 C00S C00X -0.9(6) . . . . ?
N00B N005 B01T N004 60.2(6) . . . . ?
N00B N005 B01T N00G -54.5(6) . . . . ?
N00B C00T C00X C00S -0.5(6) . . . . ?
N00C C014 C01N C01R 0.5(10) . . . . ?
N00C C01E C01F C01R 1.5(9) . . . . ?
N00D N00E C01A C010 0.5(6) . . . . ?
N00D N00E B01S N10 58.2(6) . . . . ?
N00D N00E B01S N11 -56.2(6) . . . . ?
N00D C00U C010 C01A -0.2(6) . . . . ?
N00E N00D C00U C010 0.6(6) . . . . ?
N00F N00G C00O C00P -0.3(6) . . . . ?
N00F N00G B01T N004 -57.0(6) . . . . ?
N00F N00G B01T N005 56.9(6) . . . . ?
N00G N00F C012 C00P 0.0(6) . . . . ?
N00G C00O C00P C012 0.3(6) . . . . ?
N00H N11 C01D C01C 0.0(6) . . . . ?
N00H N11 B01S N00E 57.3(6) . . . . ?
N00H N11 B01S N10 -57.1(6) . . . . ?
N00I C01I C01W C01U -0.6(10) . . . . ?
N00J C00Y C014 N00C -9.1(7) . . . . ?
N00J C00Y C014 C01N 172.0(6) . . . . ?
N00J C01O C01Q N00I -28.4(7) . . . . ?
N00J C01O C01Q C01P 152.7(6) . . . . ?
N10 N008 C00Q C019 0.2(6) . . . . ?
N10 C00R C019 C00Q -0.5(7) . . . . ?
N11 N00H C01H C01C 0.0(6) . . . . ?
C00O N00G B01T N004 120.0(6) . . . . ?
C00O N00G B01T N005 -126.2(6) . . . . ?
C00O C00P C012 N00F -0.2(6) . . . . ?
C00Q N008 N10 C00R -0.5(6) . . . . ?
C00Q N008 N10 B01S -178.9(5) . . . . ?
C00R N10 B01S N00E 124.8(6) . . . . ?
C00R N10 B01S N11 -120.2(7) . . . . ?
C00S N005 N00B Fe02 179.2(3) . . . . ?
C00S N005 N00B C00T 0.5(6) . . . . ?
C00S N005 B01T N004 -123.6(6) . . . . ?
C00S N005 B01T N00G 121.7(6) . . . . ?
C00U N00D N00E C01A -0.7(6) . . . . ?
C00U N00D N00E B01S 178.5(5) . . . . ?
C00U C010 C01A N00E -0.2(6) . . . . ?
C00Y N00J C01L C01K 78.6(6) . . . . ?
C00Y N00J C01O C01Q -80.7(6) . . . . ?
C00Y C014 C01N C01R 179.4(6) . . . . ?
C00Z N004 N00A Fe02 173.7(3) . . . . ?
C00Z N004 N00A C00V -1.4(6) . . . . ?
C00Z N004 B01T N005 130.4(6) . . . . ?
C00Z N004 B01T N00G -113.7(6) . . . . ?
C012 N00F N00G C00O 0.1(5) . . . . ?
C012 N00F N00G B01T 177.8(4) . . . . ?
C014 N00C C01E C01F -2.3(8) . . . . ?
C014 C01N C01R C01F -1.3(10) . . . . ?
C015 N009 C01K C01L -174.4(5) . . . . ?
C015 N009 C01K C01X 2.5(9) . . . . ?
C015 C01V C01Y C01X 3.7(13) . . . . ?
C01A N00E B01S N10 -122.9(6) . . . . ?
C01A N00E B01S N11 122.8(6) . . . . ?
C01D N11 B01S N00E -126.3(6) . . . . ?
C01D N11 B01S N10 119.4(6) . . . . ?
C01D C01C C01H N00H 0.0(6) . . . . ?
C01E N00C C014 C00Y -177.7(5) . . . . ?
C01E N00C C014 C01N 1.3(8) . . . . ?
C01E C01F C01R C01N 0.4(10) . . . . ?
C01H N00H N11 C01D 0.1(6) . . . . ?
C01H N00H N11 B01S 177.3(5) . . . . ?
C01H C01C C01D N11 0.0(6) . . . . ?
C01I N00I C01Q C01O 178.9(5) . . . . ?
C01I N00I C01Q C01P -2.2(8) . . . . ?
C01K N009 C015 C01V 0.1(9) . . . . ?
C01K C01X C01Y C01V -1.4(13) . . . . ?
C01L N00J C00Y C014 -110.4(5) . . . . ?
C01L N00J C01O C01Q 154.5(5) . . . . ?
C01L C01K C01X C01Y 174.8(7) . . . . ?
C01O N00J C00Y C014 123.9(5) . . . . ?
C01O N00J C01L C01K -157.2(5) . . . . ?
C01P C01U C01W C01I -1.2(10) . . . . ?
C01Q N00I C01I C01W 2.2(9) . . . . ?
C01Q C01P C01U C01W 1.2(10) . . . . ?
B01S N00E C01A C010 -178.5(5) . . . . ?
B01S N10 C00R C019 178.6(6) . . . . ?
B01S N11 C01D C01C -176.8(5) . . . . ?
B01T N004 N00A Fe02 0.0(6) . . . . ?
B01T N004 N00A C00V -175.1(5) . . . . ?
B01T N004 C00Z C011 174.2(5) . . . . ?
B01T N005 N00B Fe02 -3.9(6) . . . . ?
B01T N005 N00B C00T 177.5(4) . . . . ?
B01T N005 C00S C00X -177.3(5) . . . . ?
B01T N00G C00O C00P -177.4(5) . . . . ?
C01U C01P C01Q N00I 0.5(10) . . . . ?
C01U C01P C01Q C01O 179.3(6) . . . . ?
C01X C01K C01L N00J -145.2(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 409.4 98.7 ?
2 0.500 0.000 1.000 409.4 98.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.212
_oxdiff_exptl_absorpt_empirical_full_min 0.477
_exptl_crystal_preparation       'Magnetic properties'
