# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_PCN-250-IM
_database_code_depnum_ccdc_archive 'CCDC 1956752'
loop_
_audit_author_name
_audit_author_address
Fang
;China University of Petroleum (East China)
China
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2020-06-14 downloaded from the CCDC.
;
_audit_creation_date             2019-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C210 H132 Fe24 N36 O122)'
_chemical_formula_sum            'C105 H66 Fe12 N18 O61'
_chemical_formula_weight         3225.95
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Fe'
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'
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      cubic
_space_group_IT_number           218
_space_group_name_H-M_alt        'P -4 3 n'
_space_group_name_Hall           'P -4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y+1/2, -x+1/2, -z+1/2'
'x, -y, -z'
'z, x, y'
'-x, -y, z'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-z+1/2, y+1/2, -x+1/2'
'x+1/2, -z+1/2, -y+1/2'
'-z, x, -y'
'z, -x, -y'
'y, z, x'
'-y+1/2, x+1/2, -z+1/2'
'-x, y, -z'
'-z, -x, y'
'z+1/2, y+1/2, x+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-x+1/2, -z+1/2, y+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'-x+1/2, z+1/2, -y+1/2'

_cell_length_a                   21.9666(2)
_cell_length_b                   21.9666(2)
_cell_length_c                   21.9666(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10599.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2185
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      67.3500
_cell_measurement_theta_min      4.9280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3244
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8275
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.563
_diffrn_reflns_theta_min         4.025
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -10.00   1.00   43.66    --    0.00 137.00  48.00   35
  2  ω     27.00  89.00   1.00   50.00    --   54.00-125.00 -60.00   62
  3  ω    107.00 171.00   1.00   40.00    --  108.00 111.00-120.00   64
  4  ω     94.00 138.00   1.00   40.00    --  108.00  38.00 150.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0330567000
_diffrn_orient_matrix_UB_12      0.0287468000
_diffrn_orient_matrix_UB_13      -0.0547727000
_diffrn_orient_matrix_UB_21      -0.0335579000
_diffrn_orient_matrix_UB_22      0.0438029000
_diffrn_orient_matrix_UB_23      0.0432975000
_diffrn_orient_matrix_UB_31      0.0519920000
_diffrn_orient_matrix_UB_32      0.0465368000
_diffrn_orient_matrix_UB_33      -0.0068675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.815
_reflns_Friedel_fraction_max     0.794
_reflns_number_gt                2580
_reflns_number_total             3061
_reflns_odcompleteness_completeness 99.84
_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 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(8)
_refine_ls_extinction_coef       0.00012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{N1, O6}
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N1) = Uanis(O6)
4. Rigid body (RIGU) restrains
 C12, N2, C10, N1, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C12(0.25) H12(0.25) N2(0.25) H2(0.25) C10(0.25) H10(0.25) N1(0.25)
 C13(0.25) H13(0.25) O6(0.75) H6A(0.75) H6B(0.75)
6.a Riding coordinates:
 O6(H6A,H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C5(H5), C12(H12), N2(H2), C10(H10), C13(H13)
6.c Fitted pentagon refined as free rotating group:
 C12(N2,C10,N1,C13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23912(4) 0.69672(4) 0.82042(4) 0.0141(2) Uani 1 1 d . . . . .
O1 O 0.24078(18) 0.75922(18) 0.75922(18) 0.0133(13) Uani 1 3 d S T P . .
O2 O 0.2036(2) 0.35119(18) 0.6656(2) 0.0260(11) Uani 1 1 d . . . . .
O3 O 0.1866(2) 0.67074(19) 0.6803(2) 0.0295(11) Uani 1 1 d . . . . .
O4 O 0.2459(2) 0.39312(18) 0.74938(19) 0.0263(11) Uani 1 1 d . . . . .
O5 O 0.2257(2) 0.62578(18) 0.7630(2) 0.0246(11) Uani 1 1 d . . . . .
C1 C 0.2143(3) 0.4574(3) 0.6689(3) 0.0235(15) Uani 1 1 d . . . . .
C2 C 0.2228(3) 0.3959(3) 0.6979(3) 0.0212(14) Uani 1 1 d . . . . .
C3 C 0.2058(3) 0.6257(3) 0.7087(3) 0.0198(14) Uani 1 1 d . . . . .
C7 C 0.2163(3) 0.5108(3) 0.7037(3) 0.0230(15) Uani 1 1 d . . . . .
H7 H 0.224120 0.508912 0.745255 0.028 Uiso 1 1 calc R . . . .
C8 C 0.2067(3) 0.5670(3) 0.6755(3) 0.0251(15) Uani 1 1 d . . . . .
C9 C 0.2045(4) 0.4597(3) 0.6070(3) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.201609 0.424027 0.584391 0.047 Uiso 1 1 calc R . . . .
N3 N 0.1948(4) 0.5246(2) 0.5147(3) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.1975(4) 0.5696(3) 0.6127(3) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.190382 0.606762 0.593749 0.045 Uiso 1 1 calc R . . . .
C6 C 0.1991(4) 0.5165(3) 0.5785(3) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.2097(11) 0.5785(12) 0.9725(8) 0.068(9) Uani 0.25 1 d . U . A -1
H12 H 0.192096 0.569076 1.009848 0.082 Uiso 0.25 1 calc R . . A -1
N2 N 0.2472(12) 0.5393(6) 0.9373(11) 0.075(8) Uani 0.25 1 d G U . A -1
H2 H 0.257616 0.502804 0.946704 0.090 Uiso 0.25 1 calc R . . A -1
C10 C 0.2645(9) 0.5711(5) 0.8837(8) 0.057(7) Uani 0.25 1 d G U . A -1
H10 H 0.289036 0.556113 0.852667 0.068 Uiso 0.25 1 calc R . . A -1
N1 N 0.2376(3) 0.6299(2) 0.8858(2) 0.0304(11) Uani 0.25 1 d G U . A -1
C13 C 0.2038(8) 0.6344(9) 0.9407(5) 0.057(7) Uani 0.25 1 d G U . A -1
H13 H 0.181650 0.668155 0.953593 0.068 Uiso 0.25 1 calc R . . A -1
O6 O 0.2376(3) 0.6299(2) 0.8858(2) 0.0304(11) Uani 0.75 1 d . . . A 1
H6A H 0.238138 0.621330 0.924860 0.046 Uiso 0.75 1 d R . . A 1
H6B H 0.227698 0.595110 0.875630 0.046 Uiso 0.75 1 d R . . A 1


_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 1.9218(9) . ?
Fe1 O2 2.013(4) 13_556 ?
Fe1 O3 2.019(4) 23_656 ?
Fe1 O4 2.015(4) 19_565 ?
Fe1 O5 2.027(4) . ?
Fe1 N1 2.054(4) . ?
Fe1 O6 2.054(4) . ?
O2 C2 1.282(8) . ?
O3 C3 1.243(7) . ?
O4 C2 1.241(8) . ?
O5 C3 1.269(7) . ?
C1 C2 1.506(8) . ?
C1 C7 1.401(9) . ?
C1 C9 1.378(9) . ?
C3 C8 1.482(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(8) . ?
C8 C5 1.395(9) . ?
C9 H9 0.9300 . ?
C9 C6 1.401(9) . ?
N3 N3 1.258(11) 3_566 ?
N3 C6 1.416(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(9) . ?
C12 H12 0.9300 . ?
C12 N2 1.4200 . ?
C12 C13 1.4200 . ?
N2 H2 0.8600 . ?
N2 C10 1.4200 . ?
C10 H10 0.9300 . ?
C10 N1 1.4200 . ?
C10 O6 1.4200 . ?
N1 C13 1.4200 . ?
C13 H13 0.9300 . ?
C13 O6 1.4200 . ?
O6 H6A 0.8778 . ?
O6 H6B 0.8263 . ?

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 O2 94.1(2) . 13_556 ?
O1 Fe1 O3 93.18(19) . 23_656 ?
O1 Fe1 O4 97.55(19) . 19_565 ?
O1 Fe1 O5 96.7(2) . . ?
O1 Fe1 N1 179.82(19) . . ?
O1 Fe1 O6 179.82(19) . . ?
O2 Fe1 O3 172.64(18) 13_556 23_656 ?
O2 Fe1 O4 89.77(19) 13_556 19_565 ?
O2 Fe1 O5 90.6(2) 13_556 . ?
O2 Fe1 N1 86.1(2) 13_556 . ?
O2 Fe1 O6 86.1(2) 13_556 . ?
O3 Fe1 O5 87.5(2) 23_656 . ?
O3 Fe1 N1 86.6(2) 23_656 . ?
O3 Fe1 O6 86.6(2) 23_656 . ?
O4 Fe1 O3 90.3(2) 19_565 23_656 ?
O4 Fe1 O5 165.70(17) 19_565 . ?
O4 Fe1 N1 82.41(19) 19_565 . ?
O4 Fe1 O6 82.41(19) 19_565 . ?
O5 Fe1 N1 83.35(19) . . ?
O5 Fe1 O6 83.35(19) . . ?
N1 Fe1 O6 0.0 . . ?
Fe1 O1 Fe1 119.998(1) . 23_656 ?
Fe1 O1 Fe1 120.000(1) 23_656 15_665 ?
Fe1 O1 Fe1 120.000(1) . 15_665 ?
C2 O2 Fe1 134.0(4) . 2_456 ?
C3 O3 Fe1 135.8(4) . 15_665 ?
C2 O4 Fe1 129.8(4) . 24_546 ?
C3 O5 Fe1 129.5(4) . . ?
C7 C1 C2 121.2(6) . . ?
C9 C1 C2 118.0(6) . . ?
C9 C1 C7 120.8(6) . . ?
O2 C2 C1 114.3(5) . . ?
O4 C2 O2 127.0(5) . . ?
O4 C2 C1 118.7(6) . . ?
O3 C3 O5 126.0(6) . . ?
O3 C3 C8 116.7(6) . . ?
O5 C3 C8 117.3(5) . . ?
C1 C7 H7 120.2 . . ?
C8 C7 C1 119.6(6) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 123.5(6) . . ?
C5 C8 C3 116.8(6) . . ?
C5 C8 C7 119.7(6) . . ?
C1 C9 H9 120.4 . . ?
C1 C9 C6 119.1(6) . . ?
C6 C9 H9 120.4 . . ?
N3 N3 C6 113.7(7) 3_566 . ?
C8 C5 H5 120.1 . . ?
C6 C5 C8 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C9 C6 N3 123.9(6) . . ?
C5 C6 C9 120.6(6) . . ?
C5 C6 N3 115.4(6) . . ?
N2 C12 H12 126.0 . . ?
N2 C12 C13 108.0 . . ?
C13 C12 H12 126.0 . . ?
C12 N2 H2 126.0 . . ?
C10 N2 C12 108.0 . . ?
C10 N2 H2 126.0 . . ?
N2 C10 H10 126.0 . . ?
N2 C10 N1 108.0 . . ?
N2 C10 O6 108.0 . . ?
N1 C10 H10 126.0 . . ?
N1 C10 O6 0.0 . . ?
O6 C10 H10 126.0 . . ?
C10 N1 Fe1 128.3(7) . . ?
C10 N1 C13 108.0 . . ?
C13 N1 Fe1 123.5(7) . . ?
C12 C13 H13 126.0 . . ?
N1 C13 C12 108.0 . . ?
N1 C13 H13 126.0 . . ?
O6 C13 C12 108.0 . . ?
O6 C13 N1 0.0 . . ?
O6 C13 H13 126.0 . . ?
Fe1 O6 H6A 146.8 . . ?
Fe1 O6 H6B 118.4 . . ?
C10 O6 Fe1 128.3(7) . . ?
C10 O6 H6A 80.3 . . ?
C10 O6 H6B 42.2 . . ?
C13 O6 Fe1 123.5(7) . . ?
C13 O6 C10 108.0 . . ?
C13 O6 H6A 36.1 . . ?
C13 O6 H6B 99.0 . . ?
H6A O6 H6B 94.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O2 C2 O4 3.2(11) 2_456 . . . ?
Fe1 O2 C2 C1 -175.5(4) 2_456 . . . ?
Fe1 O3 C3 O5 3.7(11) 15_665 . . . ?
Fe1 O3 C3 C8 -174.9(5) 15_665 . . . ?
Fe1 O4 C2 O2 -1.6(10) 24_546 . . . ?
Fe1 O4 C2 C1 177.0(4) 24_546 . . . ?
Fe1 O5 C3 O3 -4.5(11) . . . . ?
Fe1 O5 C3 C8 174.1(4) . . . . ?
Fe1 N1 C13 C12 175.6(9) . . . . ?
Fe1 N1 C13 O6 0(100) . . . . ?
O3 C3 C8 C7 -168.1(6) . . . . ?
O3 C3 C8 C5 12.3(10) . . . . ?
O5 C3 C8 C7 13.2(10) . . . . ?
O5 C3 C8 C5 -166.4(7) . . . . ?
C1 C7 C8 C3 177.8(6) . . . . ?
C1 C7 C8 C5 -2.6(11) . . . . ?
C1 C9 C6 N3 173.9(8) . . . . ?
C1 C9 C6 C5 -6.3(15) . . . . ?
C2 C1 C7 C8 -178.4(6) . . . . ?
C2 C1 C9 C6 -177.2(8) . . . . ?
C3 C8 C5 C6 178.5(8) . . . . ?
C7 C1 C2 O2 161.7(6) . . . . ?
C7 C1 C2 O4 -17.1(10) . . . . ?
C7 C1 C9 C6 2.5(14) . . . . ?
C7 C8 C5 C6 -1.1(13) . . . . ?
C8 C5 C6 C9 5.6(15) . . . . ?
C8 C5 C6 N3 -174.6(8) . . . . ?
C9 C1 C2 O2 -18.6(10) . . . . ?
C9 C1 C2 O4 162.7(7) . . . . ?
C9 C1 C7 C8 1.9(11) . . . . ?
N3 N3 C6 C9 1.6(12) 3_566 . . . ?
N3 N3 C6 C5 -178.3(6) 3_566 . . . ?
C12 N2 C10 N1 0.0 . . . . ?
C12 N2 C10 O6 0.0 . . . . ?
C12 C13 O6 Fe1 175.6(8) . . . . ?
C12 C13 O6 C10 0.0 . . . . ?
N2 C12 C13 N1 0.0 . . . . ?
N2 C12 C13 O6 0.0 . . . . ?
N2 C10 N1 Fe1 -175.3(9) . . . . ?
N2 C10 N1 C13 0.0 . . . . ?
N2 C10 O6 Fe1 -175.3(9) . . . . ?
N2 C10 O6 C13 0.0 . . . . ?
C10 N1 C13 C12 0.0 . . . . ?
C10 N1 C13 O6 0(100) . . . . ?
N1 C10 O6 Fe1 0(100) . . . . ?
N1 C10 O6 C13 0(100) . . . . ?
N1 C13 O6 Fe1 0(100) . . . . ?
N1 C13 O6 C10 0(100) . . . . ?
C13 C12 N2 C10 0.0 . . . . ?
O6 C10 N1 Fe1 0(100) . . . . ?
O6 C10 N1 C13 0(100) . . . . ?

_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 1073 98 ' '
2 -0.009 0.000 0.500 974 34 ' '
3 0.000 0.500 0.346 973 34 ' '
4 0.500 0.500 0.500 1073 98 ' '
5 0.500 0.343 0.000 974 34 ' '

_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 1.186
_oxdiff_exptl_absorpt_empirical_full_min 0.862
