# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2142720'
loop_
_audit_author_name
_audit_author_address
'Wen-Liang Li Tian-Ran Li Xin-Jie Du Jiong-Peng Zhao and Fu-Chen Liu'
; Tianjin University of Technology
China
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-03-13 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_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         'C49 H39 Fe12 N33 O34, 2(C2 H8 N)'
_chemical_formula_sum            'C53 H55 Fe12 N35 O34'
_chemical_formula_weight         2396.52
_chemical_absolute_configuration ?
_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'
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      hexagonal
_space_group_IT_number           189
_space_group_name_H-M_alt        'P -6 2 m'
_space_group_name_Hall           'P -6 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   29.5235(14)
_cell_length_b                   29.5235(14)
_cell_length_c                   9.5830(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7233.8(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.6680
_cell_measurement_theta_min      2.8440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3606
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30339
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.760
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 108.00   1.00   75.00    --   30.00  54.00  30.00  182
  2  ω    -49.00  10.00   1.00   75.00    --   30.00  54.00-180.00   59
  3  ω     29.00  54.00   1.00   75.00    --   30.00  54.00-150.00   25
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036744000
_diffrn_orient_matrix_UB_12      -0.0180963000
_diffrn_orient_matrix_UB_13      0.0535363000
_diffrn_orient_matrix_UB_21      0.0091194000
_diffrn_orient_matrix_UB_22      0.0203688000
_diffrn_orient_matrix_UB_23      0.0501203000
_diffrn_orient_matrix_UB_31      -0.0259346000
_diffrn_orient_matrix_UB_32      -0.0050733000
_diffrn_orient_matrix_UB_33      0.0099844000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                4112
_reflns_number_total             4610
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 1645 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4610
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.045
_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)+(0.0732P)²+21.8246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.60(4)
 0.40(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C6, C66}
4. Restrained planarity
 C2_$1, C1_$1, C4_$1, C3
 with sigma of 0.1
5. Rigid bond restraints
 O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O7, C10, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, O1, O2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
O6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C6) = Uanis(C66)
7. Others
 Fixed Sof: C66(0.25) H66(0.25) C2(0.5) C3(0.25) H3(0.25) C4(0.5) H4(0.5)
 C5(0.25) C6(0.25) H13(0.25) O13(0.25)
8.a Riding coordinates:
 C3(H3), C15(H15), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C16(H16), C19(H19), C20(H20), C21(H21), N11(H11a,
 H11b), C22(H22a,H22b,H22c)
8.b Aromatic/amide H refined with riding coordinates:
 C66(H66)
;
_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
C66 C 0.7328(5) 0.7328(5) 0.6933(19) 0.046(4) Uani 0.5 2 d S T P A 2
H66 H 0.756363 0.756362 0.757836 0.055 Uiso 0.5 2 calc RS T P A 2
O15 O 0.5711(4) 0.9569(3) 0.000000 0.038(2) Uani 1 2 d S T P . .
Fe1 Fe 0.63965(7) 0.71254(7) 0.500000 0.0289(4) Uani 1 2 d S T P A .
N1 N 0.5812(3) 0.6932(3) 0.3433(9) 0.0344(18) Uani 1 1 d . . . . .
O1 O 0.7558(4) 0.8917(5) 1.000000 0.059(3) Uani 1 2 d S TU P A 1
C1 C 0.8019(7) 0.9001(7) 1.000000 0.100(9) Uani 1 2 d S TU P A 1
Fe2 Fe 0.82110(8) 1.000000 1.000000 0.0216(5) Uani 1 4 d S T P . .
N2 N 0.5473(3) 0.7136(3) 0.3434(8) 0.0314(17) Uani 1 1 d . . . . .
O2 O 0.8413(5) 0.9433(4) 1.000000 0.078(5) Uani 1 2 d S TU P A 1
C2 C 0.8087(6) 0.8551(7) 0.917(2) 0.033(4) Uani 0.5 1 d . U . A 1
Fe3 Fe 0.66363(6) 0.92452(7) 0.500000 0.0210(4) Uani 1 2 d S T P A .
N3 N 0.5240(3) 0.6560(3) 0.1727(9) 0.0326(18) Uani 1 1 d . . . . .
O3 O 0.6978(3) 0.7409(3) 0.6562(10) 0.058(2) Uani 1 1 d . . . . .
C3 C 0.8515(8) 0.8515(8) 0.953(2) 0.026(5) Uani 0.5 2 d S TU P A 1
H3 H 0.879545 0.879560 1.000008 0.031 Uiso 1 4 d RS T P A 1
C15 C 0.4812(6) 0.9265(5) 0.2527(12) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.514997 0.934149 0.271709 0.069 Uiso 1 1 d R . . . .
Fe4 Fe 0.55996(7) 0.77236(7) 0.500000 0.0222(4) Uani 1 2 d S T P A .
O4 O 0.6423(3) 0.7900(3) 0.500000 0.032(2) Uani 1 2 d S T P . .
N4 N 0.7206(3) 0.9734(3) 0.6583(7) 0.0250(16) Uani 1 1 d . . . . .
C4 C 0.7718(6) 0.8186(7) 0.8242(18) 0.028(4) Uani 0.5 1 d . . . A 1
H4 H 0.742589 0.827098 0.801298 0.033 Uiso 0.5 1 d R . . A 1
Fe5 Fe 0.50970(6) 0.87941(6) 0.000000 0.0177(4) Uani 1 2 d S T P . .
O5 O 0.6970(3) 0.8766(3) 0.500000 0.035(2) Uani 1 2 d S T P . .
N5 N 0.7788(4) 1.000000 0.8294(12) 0.027(2) Uani 1 2 d S T P A .
C5 C 0.7778(8) 0.7778(8) 0.781(3) 0.027(5) Uani 0.5 2 d S T P A 1
Fe6 Fe 0.39704(6) 0.88169(6) 0.000000 0.0200(4) Uani 1 2 d S T P . .
O6 O 0.4691(4) 0.7420(5) 0.500000 0.054(3) Uani 1 2 d S TU P . .
N6 N 0.6340(6) 0.9775(6) 0.500000 0.056(4) Uani 1 2 d S T P . .
C6 C 0.7328(5) 0.7328(5) 0.6933(19) 0.046(4) Uani 0.5 2 d S T P A 1
Fe7 Fe 0.50372(10) 1.000000 0.500000 0.0295(6) Uani 1 4 d S T P A .
N7 N 0.5730(7) 1.000000 0.500000 0.060(6) Uani 1 4 d S T P . .
C7 C 0.6863(5) 0.8302(5) 0.500000 0.028(3) Uani 1 2 d S T P A .
H7 H 0.714770 0.824961 0.500000 0.034 Uiso 1 2 d RS T P . .
O7 O 0.4127(8) 0.7772(11) 0.500000 0.194(15) Uani 1 2 d S TU P . .
O8 O 0.4492(3) 0.7989(3) 0.000000 0.0265(19) Uani 1 2 d S T P . .
N8 N 0.5515(3) 0.8653(3) 0.1630(7) 0.0238(15) Uani 1 1 d . . . . .
C8 C 0.5155(3) 0.6908(3) 0.2400(9) 0.0268(18) Uani 1 1 d . . . . .
H8 H 0.489377 0.698140 0.215370 0.032 Uiso 1 1 d R . . . .
O9 O 0.3760(3) 0.8043(3) 0.000000 0.0272(19) Uani 1 2 d S T P . .
N9 N 0.6068(3) 0.8798(3) 0.3390(8) 0.0288(16) Uani 1 1 d . . . . .
C9 C 0.5646(4) 0.6591(4) 0.2403(11) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.580026 0.639258 0.218222 0.046 Uiso 1 1 d R . . . .
N10 N 0.5680(3) 0.8278(3) 0.3429(8) 0.0277(15) Uani 1 1 d . . . . .
O10 O 0.4668(4) 0.9440(4) 0.3353(9) 0.073(3) Uani 1 1 d . . . . .
C10 C 0.4541(13) 0.7744(15) 0.500000 0.162(19) Uani 1 2 d S TU P A .
H10 H 0.482763 0.809719 0.500000 0.195 Uiso 1 2 d RS T P . .
O11 O 0.4640(2) 0.8996(2) 0.1423(6) 0.0285(13) Uani 1 1 d . . . . .
C11 C 0.5799(7) 0.9601(7) 0.500000 0.044(4) Uani 1 2 d S T P A .
H11 H 0.555922 0.921036 0.500000 0.053 Uiso 1 2 d RS T P . .
O12 O 0.4108(4) 0.9575(3) 0.000000 0.034(2) Uani 1 2 d S T P . .
C12 C 0.7407(3) 0.9600(3) 0.7594(9) 0.0281(19) Uani 1 1 d . . . . .
H12 H 0.729000 0.924183 0.782728 0.034 Uiso 1 1 d R . . A .
C13 C 0.4062(9) 1.000000 0.500000 0.061(7) Uani 1 4 d S T P A .
H13 H 0.433231 1.036080 0.500000 0.073 Uiso 0.5 2 d RS T P . .
O13 O 0.4254(8) 0.9774(8) 0.500000 0.048(6) Uani 0.5 2 d S T P . .
O14 O 0.3642(5) 1.000000 0.500000 0.042(4) Uani 1 4 d S T P . .
C14 C 0.4509(7) 1.000000 0.000000 0.039(5) Uani 1 4 d S T P . .
H14 H 0.482419 1.000000 0.000000 0.047 Uiso 1 4 d RS T P . .
C16 C 0.5794(7) 1.000000 0.000000 0.064(8) Uani 1 4 d S T P . .
H16 H 0.547885 1.000000 0.000000 0.077 Uiso 1 4 d RS T P . .
C17 C 0.4001(5) 0.7797(4) 0.000000 0.022(2) Uani 1 2 d S T P . .
C18 C 0.3655(4) 0.7207(4) 0.000000 0.022(2) Uani 1 2 d S T P . .
C19 C 0.3119(5) 0.6987(5) 0.000000 0.023(2) Uani 1 2 d S T P . .
H19 H 0.301300 0.726627 0.000000 0.028 Uiso 1 2 d RS T P . .
C20 C 0.5947(3) 0.8994(3) 0.2293(10) 0.029(2) Uani 1 1 d . . . . .
H20 H 0.614701 0.934162 0.201674 0.035 Uiso 1 1 d R . . . .
C21 C 0.5361(3) 0.8214(3) 0.2369(10) 0.030(2) Uani 1 1 d . . . . .
H21 H 0.506403 0.789619 0.216249 0.036 Uiso 1 1 d R . . . .
N11 N 0.6618(9) 0.7942(9) 0.000000 0.132(12) Uani 1 2 d S T P . .
H11A H 0.654157 0.758523 0.000000 0.158 Uiso 1 2 d RS T P . .
H11B H 0.699067 0.816573 0.000000 0.158 Uiso 1 2 d RS T P . .
C22 C 0.6437(13) 0.8045(10) 0.130(3) 0.24(2) Uani 1 1 d . . . . .
H22A H 0.658152 0.798013 0.212678 0.357 Uiso 1 1 d R . . . .
H22B H 0.651672 0.840253 0.130088 0.357 Uiso 1 1 d R . . . .
H22C H 0.606422 0.781793 0.130078 0.357 Uiso 1 1 d 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
C66 H66 0.9300 . ?
C66 O3 1.224(10) . ?
C66 O3 1.224(10) 10 ?
O15 Fe5 2.092(9) . ?
O15 C16 1.169(11) . ?
Fe1 N1 2.139(8) . ?
Fe1 N1 2.139(8) 4_556 ?
Fe1 O3 2.110(8) 4_556 ?
Fe1 O3 2.110(8) . ?
Fe1 O4 2.250(8) . ?
Fe1 O14 2.211(8) 3_565 ?
N1 N2 1.403(10) . ?
N1 C9 1.316(12) . ?
O1 C1 1.26(2) . ?
C1 O2 1.22(2) . ?
C1 C2 1.65(2) 4_557 ?
C1 C2 1.65(2) . ?
Fe2 O2 2.040(12) . ?
Fe2 O2 2.040(12) 8_677 ?
Fe2 N5 2.056(11) 4_557 ?
Fe2 N5 2.056(11) . ?
N2 Fe4 2.179(8) . ?
N2 C8 1.299(11) . ?
C2 C2 1.60(4) 4_557 ?
C2 C3 1.36(2) . ?
C2 C3 1.82(3) 4_557 ?
C2 C4 1.40(3) . ?
Fe3 N4 2.188(7) . ?
Fe3 N4 2.188(7) 4_556 ?
Fe3 O5 2.090(9) . ?
Fe3 N6 2.142(11) . ?
Fe3 N9 2.174(7) . ?
Fe3 N9 2.174(7) 4_556 ?
N3 Fe6 2.173(8) 3_565 ?
N3 C8 1.339(11) . ?
N3 C9 1.323(12) . ?
O3 C6 1.224(10) . ?
C3 C3 0.91(5) 4_557 ?
C3 H3 0.9443 . ?
C15 H15 0.9233 . ?
C15 O10 1.137(15) . ?
C15 O11 1.268(13) . ?
Fe4 O4 2.216(9) . ?
Fe4 O6 2.367(11) . ?
Fe4 N10 2.149(7) . ?
Fe4 N10 2.149(7) 4_556 ?
O4 C7 1.247(16) . ?
N4 N4 1.358(13) 11_675 ?
N4 C12 1.298(11) . ?
C4 H4 1.0369 . ?
C4 C5 1.37(2) . ?
Fe5 O8 2.143(8) . ?
Fe5 N8 2.156(7) 4 ?
Fe5 N8 2.156(7) . ?
Fe5 O11 2.201(6) 4 ?
Fe5 O11 2.201(6) . ?
O5 C7 1.241(15) . ?
N5 C12 1.335(10) . ?
N5 C12 1.335(10) 11_675 ?
C5 C6 1.57(3) . ?
Fe6 O9 2.045(8) . ?
Fe6 O11 2.235(6) . ?
Fe6 O11 2.235(6) 4 ?
Fe6 O12 2.067(9) . ?
O6 C10 1.24(3) . ?
N6 N6 1.15(3) 8_676 ?
N6 C11 1.41(2) . ?
Fe7 N7 2.05(2) . ?
Fe7 O10 2.148(9) 4_556 ?
Fe7 O10 2.148(9) . ?
Fe7 O10 2.148(9) 11_675 ?
Fe7 O10 2.148(9) 8_676 ?
Fe7 O13 2.06(2) 8_676 ?
Fe7 O13 2.06(2) . ?
N7 C11 1.29(2) . ?
N7 C11 1.29(2) 8_676 ?
C7 H7 0.9296 . ?
O7 C10 1.27(3) . ?
O8 C17 1.265(15) . ?
N8 C20 1.327(11) . ?
N8 C21 1.339(11) . ?
C8 H8 0.9297 . ?
O9 C17 1.244(15) . ?
N9 N10 1.381(10) . ?
N9 C20 1.333(11) . ?
C9 H9 0.9301 . ?
N10 C21 1.334(11) . ?
C10 H10 0.9600 . ?
C11 C11 2.04(4) 8_676 ?
C11 H11 1.0080 . ?
O12 C14 1.221(13) . ?
C12 H12 0.9600 . ?
C13 H13 0.9598 8_676 ?
C13 H13 0.9598 . ?
C13 O13 1.07(3) 8_676 ?
C13 O13 1.07(3) . ?
C13 O14 1.24(3) . ?
O13 O13 1.15(4) 8_676 ?
C14 H14 0.9303 . ?
C16 H16 0.9306 . ?
C17 C18 1.517(14) . ?
C18 C19 1.378(17) . ?
C18 C19 1.388(16) 3_565 ?
C19 H19 1.0172 . ?
C20 H20 0.9303 . ?
C21 H21 0.9304 . ?
N11 H11A 0.9604 . ?
N11 H11B 0.9601 . ?
N11 C22 1.45(2) . ?
N11 C22 1.45(2) 4 ?
C22 H22A 0.9598 . ?
C22 H22B 0.9598 . ?
C22 H22C 0.9602 . ?

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
O3 C66 H66 115.9 . . ?
O3 C66 H66 115.9 10 . ?
O3 C66 O3 128.3(14) . 10 ?
C16 O15 Fe5 141.8(12) . . ?
N1 Fe1 N1 89.2(4) 4_556 . ?
N1 Fe1 O4 83.4(3) 4_556 . ?
N1 Fe1 O4 83.4(3) . . ?
N1 Fe1 O14 96.0(3) 4_556 3_565 ?
N1 Fe1 O14 96.0(3) . 3_565 ?
O3 Fe1 N1 172.8(3) 4_556 4_556 ?
O3 Fe1 N1 89.8(3) . 4_556 ?
O3 Fe1 N1 89.8(3) 4_556 . ?
O3 Fe1 N1 172.8(3) . . ?
O3 Fe1 O3 90.4(5) 4_556 . ?
O3 Fe1 O4 89.4(3) . . ?
O3 Fe1 O4 89.4(3) 4_556 . ?
O3 Fe1 O14 91.2(3) . 3_565 ?
O3 Fe1 O14 91.2(3) 4_556 3_565 ?
O14 Fe1 O4 179.2(4) 3_565 . ?
N2 N1 Fe1 122.6(6) . . ?
C9 N1 Fe1 132.3(6) . . ?
C9 N1 N2 104.8(7) . . ?
O1 C1 C2 113.4(13) . . ?
O1 C1 C2 113.4(13) . 4_557 ?
O2 C1 O1 125.5(16) . . ?
O2 C1 C2 113.9(13) . 4_557 ?
O2 C1 C2 113.8(13) . . ?
C2 C1 C2 58.0(13) 4_557 . ?
O2 Fe2 O2 90.6(7) . 8_677 ?
O2 Fe2 N5 115.3(3) . . ?
O2 Fe2 N5 115.3(3) 8_677 . ?
O2 Fe2 N5 115.3(3) 8_677 4_557 ?
O2 Fe2 N5 115.3(3) . 4_557 ?
N5 Fe2 N5 105.3(6) 4_557 . ?
N1 N2 Fe4 117.9(5) . . ?
C8 N2 N1 105.2(7) . . ?
C8 N2 Fe4 137.0(6) . . ?
C1 O2 Fe2 109.8(11) . . ?
C1 C2 C3 94.7(12) . 4_557 ?
C2 C2 C1 61.0(6) 4_557 . ?
C2 C2 C3 46.5(8) 4_557 4_557 ?
C3 C2 C1 115.6(16) . . ?
C3 C2 C2 75.4(12) . 4_557 ?
C3 C2 C3 28.9(15) . 4_557 ?
C3 C2 C4 119.5(17) . . ?
C4 C2 C1 124.6(14) . . ?
C4 C2 C2 129.3(9) . 4_557 ?
C4 C2 C3 133.3(14) . 4_557 ?
N4 Fe3 N4 87.8(4) 4_556 . ?
O5 Fe3 N4 88.8(3) . 4_556 ?
O5 Fe3 N4 88.9(3) . . ?
O5 Fe3 N6 176.6(5) . . ?
O5 Fe3 N9 94.0(3) . 4_556 ?
O5 Fe3 N9 94.0(3) . . ?
N6 Fe3 N4 88.7(4) . . ?
N6 Fe3 N4 88.7(4) . 4_556 ?
N6 Fe3 N9 88.3(4) . . ?
N6 Fe3 N9 88.3(4) . 4_556 ?
N9 Fe3 N4 176.8(3) . . ?
N9 Fe3 N4 90.8(3) 4_556 . ?
N9 Fe3 N4 176.8(3) 4_556 4_556 ?
N9 Fe3 N4 90.8(3) . 4_556 ?
N9 Fe3 N9 90.4(4) . 4_556 ?
C8 N3 Fe6 132.9(6) . 3_565 ?
C9 N3 Fe6 124.2(6) . 3_565 ?
C9 N3 C8 102.8(7) . . ?
C66 O3 Fe1 136.7(9) . . ?
C6 O3 Fe1 136.7(9) . . ?
C2 C3 C2 81.4(15) 4_557 7_557 ?
C2 C3 C2 58.0(14) . 4_557 ?
C2 C3 C2 121(2) 10 . ?
C2 C3 C2 58.0(14) 10 7_557 ?
C2 C3 C2 127.3(17) . 7_557 ?
C2 C3 C2 127.3(17) 10 4_557 ?
C2 C3 H3 87.0 7_557 . ?
C2 C3 H3 87.0 4_557 . ?
C2 C3 H3 119.6 10 . ?
C2 C3 H3 119.5 . . ?
C3 C3 C2 46.5(8) 4_557 4_557 ?
C3 C3 C2 104.6(12) 4_557 10 ?
C3 C3 C2 104.6(12) 4_557 . ?
C3 C3 C2 46.5(8) 4_557 7_557 ?
C3 C3 H3 61.2 4_557 . ?
O10 C15 H15 110.9 . . ?
O10 C15 O11 137.8(14) . . ?
O11 C15 H15 111.4 . . ?
N2 Fe4 N2 87.0(4) 4_556 . ?
N2 Fe4 O4 85.3(3) 4_556 . ?
N2 Fe4 O4 85.3(3) . . ?
N2 Fe4 O6 89.3(3) 4_556 . ?
N2 Fe4 O6 89.3(3) . . ?
O4 Fe4 O6 172.6(4) . . ?
N10 Fe4 N2 91.9(3) . . ?
N10 Fe4 N2 91.9(3) 4_556 4_556 ?
N10 Fe4 N2 176.9(3) 4_556 . ?
N10 Fe4 N2 176.9(3) . 4_556 ?
N10 Fe4 O4 97.5(3) 4_556 . ?
N10 Fe4 O4 97.5(3) . . ?
N10 Fe4 O6 87.7(3) . . ?
N10 Fe4 O6 87.7(3) 4_556 . ?
N10 Fe4 N10 89.0(4) 4_556 . ?
Fe4 O4 Fe1 106.5(4) . . ?
C7 O4 Fe1 117.3(8) . . ?
C7 O4 Fe4 136.2(8) . . ?
N4 N4 Fe3 124.86(18) 11_675 . ?
C12 N4 Fe3 129.3(6) . . ?
C12 N4 N4 105.4(5) . 11_675 ?
C2 C4 H4 111.5 . . ?
C5 C4 C2 118.7(16) . . ?
C5 C4 H4 129.8 . . ?
O15 Fe5 O8 177.6(4) . . ?
O15 Fe5 N8 86.9(3) . 4 ?
O15 Fe5 N8 86.9(3) . . ?
O15 Fe5 O11 91.0(3) . 4 ?
O15 Fe5 O11 91.0(3) . . ?
O8 Fe5 N8 91.5(2) . 4 ?
O8 Fe5 N8 91.5(2) . . ?
O8 Fe5 O11 90.9(2) . 4 ?
O8 Fe5 O11 90.9(2) . . ?
N8 Fe5 N8 92.9(4) 4 . ?
N8 Fe5 O11 95.2(2) 4 4 ?
N8 Fe5 O11 171.5(3) 4 . ?
N8 Fe5 O11 95.2(2) . . ?
N8 Fe5 O11 171.5(3) . 4 ?
O11 Fe5 O11 76.6(3) 4 . ?
C7 O5 Fe3 143.1(9) . . ?
C12 N5 Fe2 130.0(5) 11_675 . ?
C12 N5 Fe2 130.0(5) . . ?
C12 N5 C12 100.0(10) . 11_675 ?
C4 C5 C4 122(2) 10 . ?
C4 C5 C6 118.7(11) . . ?
C4 C5 C6 118.7(11) 10 . ?
N3 Fe6 N3 99.2(4) 5_665 2_665 ?
N3 Fe6 O11 168.0(3) 2_665 4 ?
N3 Fe6 O11 168.0(3) 5_665 . ?
N3 Fe6 O11 92.8(3) 5_665 4 ?
N3 Fe6 O11 92.8(3) 2_665 . ?
O9 Fe6 N3 90.3(3) . 2_665 ?
O9 Fe6 N3 90.3(3) . 5_665 ?
O9 Fe6 O11 90.2(2) . . ?
O9 Fe6 O11 90.2(2) . 4 ?
O9 Fe6 O12 174.5(4) . . ?
O11 Fe6 O11 75.2(3) . 4 ?
O12 Fe6 N3 86.2(3) . 2_665 ?
O12 Fe6 N3 86.2(3) . 5_665 ?
O12 Fe6 O11 94.1(3) . . ?
O12 Fe6 O11 94.1(3) . 4 ?
C10 O6 Fe4 118.9(19) . . ?
N6 N6 Fe3 129.3(4) 8_676 . ?
N6 N6 C11 108.4(9) 8_676 . ?
C11 N6 Fe3 122.4(12) . . ?
O3 C6 O3 128.3(14) . 10 ?
O3 C6 C5 115.5(7) . . ?
O3 C6 C5 115.5(7) 10 . ?
N7 Fe7 O10 97.0(3) . 8_676 ?
N7 Fe7 O10 97.0(3) . 11_675 ?
N7 Fe7 O10 97.0(3) . . ?
N7 Fe7 O10 97.0(3) . 4_556 ?
N7 Fe7 O13 163.8(6) . 8_676 ?
N7 Fe7 O13 163.8(6) . . ?
O10 Fe7 O10 165.9(6) 8_676 . ?
O10 Fe7 O10 165.9(6) 11_675 4_556 ?
O10 Fe7 O10 94.6(5) 8_676 11_675 ?
O10 Fe7 O10 83.7(5) 11_675 . ?
O10 Fe7 O10 94.6(5) 4_556 . ?
O10 Fe7 O10 83.7(5) 8_676 4_556 ?
O13 Fe7 O10 72.3(5) 8_676 11_675 ?
O13 Fe7 O10 94.0(5) 8_676 . ?
O13 Fe7 O10 72.3(5) . . ?
O13 Fe7 O10 94.0(5) 8_676 4_556 ?
O13 Fe7 O10 72.3(5) 8_676 8_676 ?
O13 Fe7 O10 94.0(5) . 11_675 ?
O13 Fe7 O10 72.3(5) . 4_556 ?
O13 Fe7 O10 94.0(5) . 8_676 ?
O13 Fe7 O13 32.5(12) 8_676 . ?
C11 N7 Fe7 127.8(11) 8_676 . ?
C11 N7 Fe7 127.8(11) . . ?
C11 N7 C11 104(2) 8_676 . ?
O4 C7 H7 116.1 . . ?
O5 C7 O4 128.4(12) . . ?
O5 C7 H7 115.5 . . ?
C17 O8 Fe5 129.1(7) . . ?
C20 N8 Fe5 128.7(5) . . ?
C20 N8 C21 102.4(7) . . ?
C21 N8 Fe5 128.3(6) . . ?
N2 C8 N3 113.7(8) . . ?
N2 C8 H8 122.7 . . ?
N3 C8 H8 123.6 . . ?
C17 O9 Fe6 135.2(8) . . ?
N10 N9 Fe3 127.9(6) . . ?
C20 N9 Fe3 126.1(6) . . ?
C20 N9 N10 104.5(7) . . ?
N1 C9 N3 113.5(8) . . ?
N1 C9 H9 122.7 . . ?
N3 C9 H9 123.8 . . ?
N9 N10 Fe4 125.4(5) . . ?
C21 N10 Fe4 128.7(6) . . ?
C21 N10 N9 105.8(7) . . ?
C15 O10 Fe7 134.4(10) . . ?
O6 C10 O7 141(4) . . ?
O6 C10 H10 112.3 . . ?
O7 C10 H10 106.4 . . ?
C15 O11 Fe5 125.3(8) . . ?
C15 O11 Fe6 133.5(8) . . ?
Fe5 O11 Fe6 98.5(2) . . ?
N6 C11 C11 71.6(9) . 8_676 ?
N6 C11 H11 115.8 . . ?
N7 C11 N6 109.4(16) . . ?
N7 C11 C11 37.8(11) . 8_676 ?
N7 C11 H11 134.7 . . ?
C11 C11 H11 172.5 8_676 . ?
C14 O12 Fe6 132.6(11) . . ?
N4 C12 N5 114.6(8) . . ?
N4 C12 H12 122.9 . . ?
N5 C12 H12 122.5 . . ?
H13 C13 H13 147.9 . 8_676 ?
O13 C13 H13 41.3(12) . 8_676 ?
O13 C13 H13 106.6 . . ?
O13 C13 H13 106.6(12) 8_676 8_676 ?
O13 C13 H13 41.3 8_676 . ?
O13 C13 O13 65(2) . 8_676 ?
O13 C13 O14 147.4(12) . . ?
O13 C13 O14 147.4(12) 8_676 . ?
O14 C13 H13 106.032(6) . 8_676 ?
O14 C13 H13 106.0 . . ?
Fe7 O13 H13 168(2) . 8_676 ?
C13 O13 Fe7 131.1(16) . . ?
C13 O13 H13 61(2) . 8_676 ?
C13 O13 O13 57.4(12) . 8_676 ?
O13 O13 Fe7 73.7(6) 8_676 . ?
O13 O13 H13 118.6(19) 8_676 8_676 ?
Fe1 O14 Fe1 114.9(7) 2_665 9_666 ?
C13 O14 Fe1 122.5(3) . 2_665 ?
C13 O14 Fe1 122.5(3) . 9_666 ?
O12 C14 O12 125.6(19) 8_675 . ?
O12 C14 H14 117.2 8_675 . ?
O12 C14 H14 117.2 . . ?
O15 C16 O15 141(2) . 8_675 ?
O15 C16 H16 109.6 8_675 . ?
O15 C16 H16 109.6 . . ?
O8 C17 C18 118.5(10) . . ?
O9 C17 O8 126.8(10) . . ?
O9 C17 C18 114.8(10) . . ?
C19 C18 C17 119.7(10) . . ?
C19 C18 C17 121.2(10) 3_565 . ?
C19 C18 C19 119.1(11) . 3_565 ?
C18 C19 C18 120.9(11) . 2_665 ?
C18 C19 H19 127.7 2_665 . ?
C18 C19 H19 111.4 . . ?
N8 C20 N9 114.3(7) . . ?
N8 C20 H20 122.8 . . ?
N9 C20 H20 122.9 . . ?
N8 C21 H21 123.8 . . ?
N10 C21 N8 113.0(8) . . ?
N10 C21 H21 123.2 . . ?
H11A N11 H11B 108.3 . . ?
C22 N11 H11A 108.7 . . ?
C22 N11 H11A 108.7 4 . ?
C22 N11 H11B 105.7 . . ?
C22 N11 H11B 105.7 4 . ?
C22 N11 C22 119(3) . 4 ?
N11 C22 H22A 114.7 . . ?
N11 C22 H22B 108.3 . . ?
N11 C22 H22C 105.3 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 Fe4 5.3(9) . . . . ?
Fe1 N1 N2 C8 -175.8(6) . . . . ?
Fe1 N1 C9 N3 174.6(7) . . . . ?
Fe1 O3 C6 O3 -11(3) . . . 10 ?
Fe1 O3 C6 C5 158.8(13) . . . . ?
Fe1 O4 C7 O5 180.0 . . . . ?
N1 N2 C8 N3 1.4(10) . . . . ?
O1 C1 O2 Fe2 0.0 . . . . ?
O1 C1 C2 C2 -103.9(9) . . . 4_557 ?
O1 C1 C2 C3 -158.1(14) . . . . ?
O1 C1 C2 C3 -137.3(11) . . . 4_557 ?
O1 C1 C2 C4 16.0(17) . . . . ?
C1 C2 C3 C2 164.4(14) . . . 10 ?
C1 C2 C3 C2 93(2) . . . 7_557 ?
C1 C2 C3 C2 47.1(12) . . . 4_557 ?
C1 C2 C3 C3 47.1(12) . . . 4_557 ?
C1 C2 C4 C5 -168.8(18) . . . . ?
Fe2 N5 C12 N4 177.7(8) . . . . ?
N2 N1 C9 N3 0.9(12) . . . . ?
O2 C1 C2 C2 104.2(10) . . . 4_557 ?
O2 C1 C2 C3 70.8(12) . . . 4_557 ?
O2 C1 C2 C3 50.0(17) . . . . ?
O2 C1 C2 C4 -136.0(14) . . . . ?
C2 C1 O2 Fe2 -148.0(9) 4_557 . . . ?
C2 C1 O2 Fe2 148.0(9) . . . . ?
C2 C1 C2 C3 -54.2(15) 4_557 . . . ?
C2 C1 C2 C3 -33.4(11) 4_557 . . 4_557 ?
C2 C1 C2 C4 119.8(13) 4_557 . . . ?
C2 C2 C3 C2 45.9(14) 4_557 . . 7_557 ?
C2 C2 C3 C2 117(2) 4_557 . . 10 ?
C2 C2 C3 C3 0.00(2) 4_557 . . 4_557 ?
C2 C2 C4 C5 -90(2) 4_557 . . . ?
C2 C4 C5 C4 0(4) . . . 10 ?
C2 C4 C5 C6 171.9(17) . . . . ?
Fe3 N4 C12 N5 173.1(7) . . . . ?
Fe3 O5 C7 O4 0.0 . . . . ?
Fe3 N6 C11 N7 180.0 . . . . ?
Fe3 N6 C11 C11 180.0 . . . 8_676 ?
Fe3 N9 N10 Fe4 -10.0(10) . . . . ?
Fe3 N9 N10 C21 165.9(6) . . . . ?
Fe3 N9 C20 N8 -166.4(6) . . . . ?
O3 C66 O3 Fe1 -11(3) 10 . . . ?
C3 C2 C3 C2 117(2) 4_557 . . 10 ?
C3 C2 C3 C2 0.00(4) 4_557 . . 4_557 ?
C3 C2 C3 C2 45.9(14) 4_557 . . 7_557 ?
C3 C2 C4 C5 -27(3) 4_557 . . . ?
C3 C2 C4 C5 5(3) . . . . ?
Fe4 N2 C8 N3 -180.0(6) . . . . ?
Fe4 O4 C7 O5 0.0 . . . . ?
Fe4 O6 C10 O7 180.0 . . . . ?
Fe4 N10 C21 N8 176.4(6) . . . . ?
N4 N4 C12 N5 0.5(10) 11_675 . . . ?
C4 C2 C3 C2 -81(2) . . . 7_557 ?
C4 C2 C3 C2 -127.2(13) . . . 4_557 ?
C4 C2 C3 C2 -10(3) . . . 10 ?
C4 C2 C3 C3 -127.2(13) . . . 4_557 ?
C4 C5 C6 O3 -8(3) 10 . . 10 ?
C4 C5 C6 O3 8(3) . . . . ?
C4 C5 C6 O3 179(2) . . . 10 ?
C4 C5 C6 O3 -179(2) 10 . . . ?
Fe5 O15 C16 O15 180.0 . . . 8_675 ?
Fe5 O8 C17 O9 0.0 . . . . ?
Fe5 O8 C17 C18 180.0 . . . . ?
Fe5 N8 C20 N9 170.7(6) . . . . ?
Fe5 N8 C21 N10 -171.3(6) . . . . ?
Fe6 N3 C8 N2 177.3(6) 3_565 . . . ?
Fe6 N3 C9 N1 -178.4(7) 3_565 . . . ?
Fe6 O9 C17 O8 0.0 . . . . ?
Fe6 O9 C17 C18 180.0 . . . . ?
Fe6 O12 C14 O12 180.0 . . . 8_675 ?
N6 N6 C11 N7 0.0 8_676 . . . ?
N6 N6 C11 C11 0.0 8_676 . . 8_676 ?
Fe7 N7 C11 N6 180.0 . . . . ?
Fe7 N7 C11 C11 180.0 . . . 8_676 ?
O8 C17 C18 C19 0.0 . . . 3_565 ?
O8 C17 C18 C19 180.0 . . . . ?
C8 N3 C9 N1 0.0(12) . . . . ?
O9 C17 C18 C19 180.0 . . . 3_565 ?
O9 C17 C18 C19 0.0 . . . . ?
N9 N10 C21 N8 0.6(10) . . . . ?
C9 N1 N2 Fe4 179.8(6) . . . . ?
C9 N1 N2 C8 -1.3(10) . . . . ?
C9 N3 C8 N2 -0.9(11) . . . . ?
N10 N9 C20 N8 0.6(11) . . . . ?
O10 C15 O11 Fe5 174.4(14) . . . . ?
O10 C15 O11 Fe6 17(2) . . . . ?
O11 C15 O10 Fe7 -167.4(11) . . . . ?
C11 N7 C11 N6 0.0 8_676 . . . ?
C12 N5 C12 N4 -0.7(14) 11_675 . . . ?
O13 C13 O13 Fe7 0.0 8_676 . . . ?
O13 C13 O14 Fe1 0.0 . . . 2_665 ?
O13 C13 O14 Fe1 0.0 8_676 . . 9_666 ?
O13 C13 O14 Fe1 180.0 8_676 . . 2_665 ?
O13 C13 O14 Fe1 180.0 . . . 9_666 ?
O14 C13 O13 Fe7 180.0 . . . . ?
O14 C13 O13 O13 180.0 . . . 8_676 ?
C17 C18 C19 C18 180.0 . . . 2_665 ?
C19 C18 C19 C18 0.0 3_565 . . 2_665 ?
C20 N8 C21 N10 -0.3(10) . . . . ?
C20 N9 N10 Fe4 -176.6(6) . . . . ?
C20 N9 N10 C21 -0.7(9) . . . . ?
C21 N8 C20 N9 -0.2(11) . . . . ?

_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 0.000 0.000 -0.002 755.2 946.9 ?
2 0.000 0.327 0.000 35.2 17.5 ?
3 0.000 0.697 0.000 37.0 7.7 ?
4 0.142 0.525 0.500 14.6 4.7 ?
5 0.303 0.303 0.000 37.0 7.7 ?
6 0.333 0.667 0.500 111.9 7.0 ?
7 0.327 0.000 0.000 35.2 17.5 ?
8 0.382 0.858 0.500 14.6 4.7 ?
9 0.475 0.618 0.500 14.6 4.7 ?
10 0.525 0.142 0.500 14.6 4.7 ?
11 0.667 0.333 0.500 111.9 7.4 ?
12 0.618 0.475 0.500 14.6 4.7 ?
13 0.673 0.673 0.000 35.2 17.5 ?
14 0.697 0.000 0.000 37.0 7.7 ?
15 0.858 0.382 0.500 14.6 4.7 ?

_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 1.460
_oxdiff_exptl_absorpt_empirical_full_min 0.857
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60(4)
2 0.40(4)

####################################################################### 
# 
# 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_5_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2142721'
loop_
_audit_author_name
_audit_author_address
'Wen-Liang Li Tian-Ran Li Xin-Jie Du Jiong-Peng Zhao and Fu-Chen Liu'
; Tianjin University of Technology
China
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-03-13 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_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         'C48 H38 Co8 Fe4 N33 O34, C H, 2(C2 H8 N)'
_chemical_formula_sum            'C53 H55 Co8 Fe4 N35 O34'
_chemical_formula_weight         2421.16
_chemical_absolute_configuration ?
_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'
Co Co 0.3494 0.9721 '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      hexagonal
_space_group_IT_number           189
_space_group_name_H-M_alt        'P -6 2 m'
_space_group_name_Hall           'P -6 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   29.351(10)
_cell_length_b                   29.351(10)
_cell_length_c                   9.495(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7084(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.6680
_cell_measurement_theta_min      2.8440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3630
_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  0.3101
_diffrn_reflns_av_unetI/netI     0.3340
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13642
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.776
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 108.00   1.00   75.00    --   30.00  54.00  30.00  182
  2  ω    -49.00  10.00   1.00   75.00    --   30.00  54.00-180.00   59
  3  ω     29.00  54.00   1.00   75.00    --   30.00  54.00-150.00   25
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036744000
_diffrn_orient_matrix_UB_12      -0.0180963000
_diffrn_orient_matrix_UB_13      0.0535363000
_diffrn_orient_matrix_UB_21      0.0091194000
_diffrn_orient_matrix_UB_22      0.0203688000
_diffrn_orient_matrix_UB_23      0.0501203000
_diffrn_orient_matrix_UB_31      -0.0259346000
_diffrn_orient_matrix_UB_32      -0.0050733000
_diffrn_orient_matrix_UB_33      0.0099844000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.937
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                1746
_reflns_number_total             4436
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 
;
 Flack x determined using 339 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.2504
_refine_ls_R_factor_gt           0.0990
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.105
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1039P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.3048
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98(12)
 0.02(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C6, C66}
{Fe1, Co1}
{Fe2, Co2}
{Fe3, Co3}
{Fe4, Co4}
{Fe5, Co5}
{Fe6, Co6}
{Fe7, Co7}
4. Restrained distances
 C21-C20 = C9-C8
 2.1 with sigma of 0.02
 N6_$2-N6_$3 = N6_$3-C11_$3 = N7_$2-C11_$3 = N7_$2-C11_$2 = N6_$2-C11_$2
 1.35 with sigma of 0.02
 C11_$2-C11_$3
 2.1 with sigma of 0.02
 C12-C12_$4
 2.15 with sigma of 0.02
5. Restrained planarity
 C1_$1, C2_$1, C3, C4_$1
 with sigma of 0.1
6. Rigid bond restraints
 O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, O7, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N11, H11a, H11b, C22, H22a, H22b, H22c
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
7. Uiso/Uaniso restraints and constraints
O6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
N11 \\sim H11a \\sim H11b \\sim C22 \\sim H22a \\sim H22b \\sim H22c: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.2
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
: with sigma of 0.01 and sigma for terminal atoms of 0.2
: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C6) = Uanis(C66)
Uanis(Fe1) = Uanis(Co1)
Uanis(Fe2) = Uanis(Co2)
Uanis(Fe3) = Uanis(Co3)
Uanis(Fe4) = Uanis(Co4)
Uanis(Fe5) = Uanis(Co5)
Uanis(Fe6) = Uanis(Co6)
Uanis(Fe7) = Uanis(Co7)
8. Others
 Fixed Sof: Co1(0.33333) Co2(0.16667) Co3(0.33333) Co4(0.33333) Co5(0.33333)
 Co6(0.33333) Co7(0.16667) Fe1(0.16667) Fe2(0.08333) Fe3(0.16667) Fe4(0.16667)
 Fe5(0.16667) Fe6(0.16667) Fe7(0.08333) O13(0.25) H13(0.25) C2(0.5) C3(0.25)
 H3(0.25) C4(0.5) H4(0.5) C5(0.25) C6(0.25) C66(0.25) H66(0.25)
9.a Riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C3(H3), C4(H4), C66(H66),
 N11(H11a,H11b), C22(H22a,H22b,H22c)
;
_atom_sites_solution_hydrogens   difmap
_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
Co1 Co 0.6396(3) 0.7120(3) 0.500000 0.0361(17) Uani 0.6667 2 d S T P A 1
Co2 Co 0.8212(3) 1.000000 1.000000 0.029(2) Uani 0.6667 4 d S T P A 1
Co3 Co 0.6640(2) 0.9251(3) 0.500000 0.0305(15) Uani 0.6667 2 d S T P A 1
Co4 Co 0.5611(3) 0.7724(3) 0.500000 0.0324(16) Uani 0.6667 2 d S T P A 1
Co5 Co 0.5105(2) 0.8795(3) 0.000000 0.0308(16) Uani 0.6667 2 d S T P A 1
Co6 Co 0.3979(2) 0.8817(2) 0.000000 0.0305(15) Uani 0.6667 2 d S T P A 1
Co7 Co 0.5053(4) 1.000000 0.500000 0.040(2) Uani 0.6667 4 d S T P A 1
Fe1 Fe 0.6396(3) 0.7120(3) 0.500000 0.0361(17) Uani 0.3333 2 d S T P A 1
Fe2 Fe 0.8212(3) 1.000000 1.000000 0.029(2) Uani 0.3333 4 d S T P A 1
Fe3 Fe 0.6640(2) 0.9251(3) 0.500000 0.0305(15) Uani 0.3333 2 d S T P A 1
Fe4 Fe 0.5611(3) 0.7724(3) 0.500000 0.0324(16) Uani 0.3333 2 d S T P A 1
Fe5 Fe 0.5105(2) 0.8795(3) 0.000000 0.0308(16) Uani 0.3333 2 d S T P A 1
Fe6 Fe 0.3979(2) 0.8817(2) 0.000000 0.0305(15) Uani 0.3333 2 d S T P A 1
Fe7 Fe 0.5053(4) 1.000000 0.500000 0.040(2) Uani 0.3333 4 d S T P A 1
O3 O 0.6968(11) 0.7407(10) 0.652(3) 0.073(9) Uani 1 1 d . . . A 1
O4 O 0.6413(14) 0.7883(13) 0.500000 0.049(9) Uani 1 2 d S T P A 1
O5 O 0.6982(11) 0.8785(10) 0.500000 0.034(8) Uani 1 2 d S T P A 1
O6 O 0.4714(15) 0.7451(15) 0.500000 0.063(10) Uani 1 2 d S TU P A 1
O7 O 0.413(2) 0.776(3) 0.500000 0.17(3) Uani 1 2 d S TU P A 1
O8 O 0.4506(10) 0.8014(10) 0.000000 0.017(6) Uiso 1 2 d S TU P A 1
O9 O 0.3766(12) 0.8043(12) 0.000000 0.038(8) Uani 1 2 d S T P A 1
O10 O 0.4684(14) 0.9435(12) 0.336(3) 0.093(11) Uani 1 1 d . . . A 1
O11 O 0.4641(8) 0.8988(8) 0.1444(19) 0.033(5) Uani 1 1 d . . . A 1
O12 O 0.4120(13) 0.9582(12) 0.000000 0.037(8) Uani 1 2 d S T P A 1
O13 O 0.434(3) 0.974(3) 0.500000 0.08(3) Uiso 0.5 2 d S T P A 1
O14 O 0.3639(17) 1.000000 0.500000 0.048(13) Uani 1 4 d S T P A 1
O15 O 0.5739(14) 0.9568(16) 0.000000 0.059(11) Uani 1 2 d S T P A 1
N1 N 0.5793(10) 0.6917(10) 0.343(2) 0.032(6) Uani 1 1 d . . . A 1
N2 N 0.5473(9) 0.7127(9) 0.346(2) 0.028(6) Uani 1 1 d . . . A 1
N3 N 0.5232(10) 0.6553(9) 0.171(3) 0.035(6) Uiso 1 1 d . . . A 1
N4 N 0.7211(10) 0.9729(8) 0.658(2) 0.028(6) Uani 1 1 d . U . A 1
N5 N 0.7803(15) 1.000000 0.828(4) 0.043(11) Uani 1 2 d S T P A 1
N6 N 0.6342(12) 0.9741(5) 0.500000 0.072(17) Uani 1 2 d DS T P A 1
N7 N 0.5734(15) 1.000000 0.500000 0.08(2) Uani 1 4 d DS T P A 1
N8 N 0.5534(9) 0.8655(10) 0.164(2) 0.032(6) Uani 1 1 d . . . A 1
N9 N 0.6082(9) 0.8808(9) 0.339(2) 0.029(6) Uani 1 1 d . . . A 1
N10 N 0.5705(10) 0.8282(10) 0.342(2) 0.035(6) Uiso 1 1 d . . . A 1
C7 C 0.685(2) 0.829(2) 0.500000 0.050(14) Uani 1 2 d S T P A 1
H7 H 0.713982 0.823925 0.500000 0.059 Uiso 1 2 d RS T P A 1
C8 C 0.5123(11) 0.6883(11) 0.241(3) 0.032(7) Uani 1 1 d D U . A 1
H8 H 0.486230 0.695722 0.215921 0.038 Uiso 1 1 d R . . A 1
C9 C 0.5656(11) 0.6610(13) 0.238(3) 0.041(9) Uani 1 1 d D . . A 1
H9 H 0.581038 0.641094 0.215771 0.049 Uiso 1 1 d R . . A 1
C10 C 0.455(3) 0.771(3) 0.500000 0.11(3) Uani 1 2 d S TU P A 1
H10 H 0.483624 0.806280 0.500000 0.138 Uiso 1 2 d RS T P A 1
C11 C 0.5824(12) 0.9591(5) 0.500000 0.045(14) Uani 1 2 d DS T P A 1
H11 H 0.558404 0.919973 0.500000 0.054 Uiso 1 2 d RS T P A 1
C12 C 0.7391(9) 0.9584(5) 0.760(2) 0.020(6) Uani 1 1 d D U . A 1
H12 H 0.727399 0.922551 0.782921 0.024 Uiso 1 1 d R . . A 1
C13 C 0.414(3) 1.000000 0.500000 0.07(3) Uiso 1 4 d S T P A 1
H13 H 0.440888 1.036080 0.500000 0.088 Uiso 0.5 2 d RS T P A 1
C14 C 0.453(3) 1.000000 0.000000 0.07(2) Uani 1 4 d S T P A 1
H14 H 0.484621 1.000000 0.000000 0.082 Uiso 1 4 d RS T P A 1
C15 C 0.4783(18) 0.9246(16) 0.252(4) 0.066(13) Uani 1 1 d . . . A 1
H15 H 0.512023 0.932258 0.271158 0.080 Uiso 1 1 d R . . A 1
C16 C 0.578(3) 1.000000 0.000000 0.10(4) Uani 1 4 d S T P A 1
H16 H 0.546942 1.000000 0.000000 0.122 Uiso 1 4 d RS T P A 1
C17 C 0.4000(12) 0.7782(11) 0.000000 0.001(6) Uiso 1 2 d S T P A 1
C18 C 0.3629(17) 0.7201(16) 0.000000 0.026(10) Uiso 1 2 d S T P A 1
C19 C 0.3110(18) 0.6997(19) 0.000000 0.032(10) Uiso 1 2 d S T P A 1
H19 H 0.300399 0.727633 0.000000 0.038 Uiso 1 2 d RS T P A 1
C20 C 0.5952(11) 0.8999(11) 0.234(3) 0.027(7) Uiso 1 1 d D . . A 1
H20 H 0.615219 0.934642 0.206715 0.032 Uiso 1 1 d R . . A 1
C21 C 0.5377(12) 0.8207(12) 0.236(3) 0.051(10) Uani 1 1 d D . . A 1
H21 H 0.507989 0.788937 0.215201 0.061 Uiso 1 1 d R . . A 1
O1 O 0.7522(15) 0.8863(14) 1.000000 0.064(10) Uani 1 2 d S T P A 1
O2 O 0.8383(14) 0.9445(13) 1.000000 0.089(15) Uani 1 2 d S T P A 1
C1 C 0.801(4) 0.899(4) 1.000000 0.13(3) Uani 1 2 d S TU P A 1
C2 C 0.804(2) 0.850(2) 0.919(6) 0.045(18) Uani 0.5 1 d . U . A 1
C3 C 0.846(2) 0.846(2) 0.963(7) 0.030(18) Uani 0.5 2 d S TU P A 1
H3 H 0.874312 0.879560 1.000317 0.036 Uiso 0.5 2 d R . . A 1
C4 C 0.768(3) 0.818(3) 0.820(8) 0.07(2) Uani 0.5 1 d . U . A 1
H4 H 0.738452 0.826849 0.797489 0.086 Uiso 0.5 1 d R . . A 1
C5 C 0.778(3) 0.778(3) 0.783(10) 0.04(2) Uani 0.5 2 d S TU P A 1
C6 C 0.732(2) 0.732(2) 0.696(6) 0.063(16) Uani 0.5 2 d S T P A 1
C66 C 0.732(2) 0.732(2) 0.696(6) 0.063(16) Uani 0.5 2 d S T P B 2
H66 H 0.753826 0.753670 0.766369 0.076 Uiso 0.5 2 d R . . B 2
N11 N 0.663(4) 0.791(4) 0.000000 0.20(3) Uiso 1 2 d S TU P . .
H11A H 0.655733 0.755006 0.000000 0.238 Uiso 1 2 d RS TU P . .
H11B H 0.700643 0.813066 0.000000 0.238 Uiso 1 2 d RS TU P . .
C22 C 0.644(3) 0.801(3) 0.121(7) 0.19(3) Uiso 1 1 d . U . . .
H22A H 0.658727 0.795053 0.203029 0.285 Uiso 1 1 d R U . . .
H22B H 0.652267 0.837293 0.120448 0.285 Uiso 1 1 d R U . . .
H22C H 0.606987 0.778833 0.120419 0.285 Uiso 1 1 d 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 O3 2.05(3) 4_556 ?
Fe1 O3 2.05(3) . ?
Fe1 O4 2.21(3) . ?
Fe1 O14 2.18(3) 3_565 ?
Fe1 N1 2.15(2) 4_556 ?
Fe1 N1 2.15(2) . ?
Fe2 N5 2.03(4) 4_557 ?
Fe2 N5 2.03(4) . ?
Fe2 O2 1.93(4) 8_677 ?
Fe2 O2 1.93(4) . ?
Fe3 O5 2.06(3) . ?
Fe3 N4 2.16(2) 4_556 ?
Fe3 N4 2.16(2) . ?
Fe3 N6 2.02(3) . ?
Fe3 N9 2.14(2) . ?
Fe3 N9 2.14(2) 4_556 ?
Fe4 O4 2.16(4) . ?
Fe4 O6 2.34(4) . ?
Fe4 N2 2.16(2) . ?
Fe4 N2 2.16(2) 4_556 ?
Fe4 N10 2.13(3) . ?
Fe4 N10 2.13(3) 4_556 ?
Fe5 O8 2.08(3) . ?
Fe5 O11 2.20(2) 4 ?
Fe5 O11 2.20(2) . ?
Fe5 O15 2.09(4) . ?
Fe5 N8 2.17(2) 4 ?
Fe5 N8 2.17(2) . ?
Fe6 O9 2.03(3) . ?
Fe6 O11 2.22(2) . ?
Fe6 O11 2.22(2) 4 ?
Fe6 O12 2.07(3) . ?
Fe6 N3 2.14(2) 5_665 ?
Fe6 N3 2.14(2) 2_665 ?
Fe7 O10 2.13(3) 11_675 ?
Fe7 O10 2.13(3) 4_556 ?
Fe7 O10 2.13(3) 8_676 ?
Fe7 O10 2.13(3) . ?
Fe7 O13 1.84(9) . ?
Fe7 O13 1.84(9) 8_676 ?
Fe7 N7 2.00(5) . ?
O3 C6 1.25(3) . ?
O4 C7 1.25(6) . ?
O5 C7 1.30(5) . ?
O6 C10 1.08(6) . ?
O7 C10 1.31(7) . ?
O8 C17 1.29(4) . ?
O9 C17 1.26(4) . ?
O10 C15 1.09(4) . ?
O11 C15 1.22(4) . ?
O12 C14 1.22(5) . ?
O13 O13 1.31(15) 8_676 ?
O13 C13 1.16(9) . ?
O13 H13 0.75(11) 8_676 ?
O14 C13 1.47(10) . ?
O15 C16 1.21(5) . ?
N1 N2 1.36(3) . ?
N1 C9 1.27(3) . ?
N2 C8 1.35(3) . ?
N3 C8 1.34(3) . ?
N3 C9 1.33(3) . ?
N4 N4 1.38(4) 11_675 ?
N4 C12 1.27(3) . ?
N5 C12 1.38(3) . ?
N5 C12 1.38(3) 11_675 ?
N6 N6 1.32(3) 8_676 ?
N6 C11 1.355(19) . ?
N7 C11 1.353(19) 8_676 ?
N7 C11 1.353(19) . ?
N8 C20 1.32(3) . ?
N8 C21 1.34(4) . ?
N9 N10 1.38(3) . ?
N9 C20 1.29(3) . ?
N10 C21 1.33(3) . ?
C7 H7 0.9244 . ?
C8 H8 0.9244 . ?
C9 H9 0.9245 . ?
C10 H10 0.9545 . ?
C11 H11 1.0019 . ?
C12 H12 0.9545 . ?
C13 H13 0.9542 . ?
C13 H13 0.9541 8_676 ?
C14 H14 0.9249 . ?
C15 H15 0.9178 . ?
C16 H16 0.9252 . ?
C17 C18 1.50(5) . ?
C18 C19 1.33(6) . ?
C18 C19 1.45(6) 3_565 ?
C19 H19 1.0117 . ?
C20 H20 0.9242 . ?
C21 H21 0.9247 . ?
O1 C1 1.29(9) . ?
O2 C1 1.24(10) . ?
C1 C2 1.65(11) 4_557 ?
C1 C2 1.65(11) . ?
C2 C2 1.54(11) 4_557 ?
C2 C3 1.72(8) 4_557 ?
C2 C3 1.38(8) . ?
C2 C4 1.37(10) . ?
C3 C3 0.70(13) 4_557 ?
C3 H3 0.9749 . ?
C3 H3 0.97(5) 7_557 ?
C4 H4 1.0307 . ?
C4 C5 1.40(9) . ?
C5 C6 1.60(11) . ?
C66 H66 0.9301 . ?
N11 H11A 0.9550 . ?
N11 H11B 0.9542 . ?
N11 C22 1.38(7) . ?
N11 C22 1.38(7) 4 ?
C22 H22A 0.9519 . ?
C22 H22B 0.9550 . ?
C22 H22C 0.9543 . ?

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
O3 Fe1 O3 89.4(18) 4_556 . ?
O3 Fe1 O4 89.1(10) 4_556 . ?
O3 Fe1 O4 89.1(10) . . ?
O3 Fe1 O14 91.7(11) . 3_565 ?
O3 Fe1 O14 91.7(11) 4_556 3_565 ?
O3 Fe1 N1 91.1(11) 4_556 . ?
O3 Fe1 N1 172.2(10) . . ?
O3 Fe1 N1 172.3(10) 4_556 4_556 ?
O3 Fe1 N1 91.1(11) . 4_556 ?
O14 Fe1 O4 178.8(15) 3_565 . ?
N1 Fe1 O4 83.2(10) . . ?
N1 Fe1 O4 83.2(10) 4_556 . ?
N1 Fe1 O14 96.0(11) 4_556 3_565 ?
N1 Fe1 O14 96.0(11) . 3_565 ?
N1 Fe1 N1 87.4(13) . 4_556 ?
N5 Fe2 N5 107(2) . 4_557 ?
O2 Fe2 N5 113.8(9) 8_677 4_557 ?
O2 Fe2 N5 113.8(9) 8_677 . ?
O2 Fe2 N5 113.8(9) . 4_557 ?
O2 Fe2 N5 113.8(9) . . ?
O2 Fe2 O2 94(2) 8_677 . ?
O5 Fe3 N4 87.4(9) . . ?
O5 Fe3 N4 87.4(9) . 4_556 ?
O5 Fe3 N9 94.3(8) . . ?
O5 Fe3 N9 94.3(8) . 4_556 ?
N4 Fe3 N4 87.7(12) 4_556 . ?
N6 Fe3 O5 177.1(11) . . ?
N6 Fe3 N4 90.5(8) . . ?
N6 Fe3 N4 90.5(8) . 4_556 ?
N6 Fe3 N9 87.7(8) . 4_556 ?
N6 Fe3 N9 87.7(8) . . ?
N9 Fe3 N4 90.6(8) . 4_556 ?
N9 Fe3 N4 177.5(9) 4_556 4_556 ?
N9 Fe3 N4 177.5(9) . . ?
N9 Fe3 N4 90.6(8) 4_556 . ?
N9 Fe3 N9 91.1(12) . 4_556 ?
O4 Fe4 O6 173.4(13) . . ?
N2 Fe4 O4 85.2(9) 4_556 . ?
N2 Fe4 O4 85.2(9) . . ?
N2 Fe4 O6 89.9(9) . . ?
N2 Fe4 O6 89.9(9) 4_556 . ?
N2 Fe4 N2 85.4(13) . 4_556 ?
N10 Fe4 O4 97.2(10) 4_556 . ?
N10 Fe4 O4 97.2(10) . . ?
N10 Fe4 O6 87.4(10) . . ?
N10 Fe4 O6 87.4(10) 4_556 . ?
N10 Fe4 N2 176.6(9) 4_556 . ?
N10 Fe4 N2 92.6(9) . . ?
N10 Fe4 N2 176.6(9) . 4_556 ?
N10 Fe4 N2 92.6(9) 4_556 4_556 ?
N10 Fe4 N10 89.4(13) . 4_556 ?
O8 Fe5 O11 89.6(8) . . ?
O8 Fe5 O11 89.6(8) . 4 ?
O8 Fe5 O15 176.9(12) . . ?
O8 Fe5 N8 92.4(9) . 4 ?
O8 Fe5 N8 92.4(9) . . ?
O11 Fe5 O11 77.2(10) . 4 ?
O15 Fe5 O11 92.8(9) . 4 ?
O15 Fe5 O11 92.8(9) . . ?
O15 Fe5 N8 85.4(9) . 4 ?
O15 Fe5 N8 85.4(9) . . ?
N8 Fe5 O11 95.4(8) 4 4 ?
N8 Fe5 O11 172.3(9) . 4 ?
N8 Fe5 O11 172.3(9) 4 . ?
N8 Fe5 O11 95.4(8) . . ?
N8 Fe5 N8 92.0(13) 4 . ?
O9 Fe6 O11 90.0(8) . 4 ?
O9 Fe6 O11 90.0(8) . . ?
O9 Fe6 O12 174.4(12) . . ?
O9 Fe6 N3 90.1(9) . 2_665 ?
O9 Fe6 N3 90.1(9) . 5_665 ?
O11 Fe6 O11 76.3(10) . 4 ?
O12 Fe6 O11 94.4(9) . . ?
O12 Fe6 O11 94.4(9) . 4 ?
O12 Fe6 N3 86.3(9) . 2_665 ?
O12 Fe6 N3 86.3(9) . 5_665 ?
N3 Fe6 O11 92.8(8) 2_665 . ?
N3 Fe6 O11 169.1(8) 5_665 . ?
N3 Fe6 O11 169.1(8) 2_665 4 ?
N3 Fe6 O11 92.8(8) 5_665 4 ?
N3 Fe6 N3 98.1(13) 5_665 2_665 ?
O10 Fe7 O10 84.8(16) . 11_675 ?
O10 Fe7 O10 166(2) 4_556 11_675 ?
O10 Fe7 O10 84.8(16) 4_556 8_676 ?
O10 Fe7 O10 166(2) . 8_676 ?
O10 Fe7 O10 93.6(16) . 4_556 ?
O10 Fe7 O10 93.6(16) 8_676 11_675 ?
O13 Fe7 O10 69.5(18) . 4_556 ?
O13 Fe7 O10 97(2) . 8_676 ?
O13 Fe7 O10 69.5(18) . . ?
O13 Fe7 O10 97(2) . 11_675 ?
O13 Fe7 O10 69.5(18) 8_676 11_675 ?
O13 Fe7 O10 69.5(18) 8_676 8_676 ?
O13 Fe7 O10 97(2) 8_676 . ?
O13 Fe7 O10 97(2) 8_676 4_556 ?
O13 Fe7 O13 42(5) . 8_676 ?
O13 Fe7 N7 159(2) . . ?
O13 Fe7 N7 159(2) 8_676 . ?
N7 Fe7 O10 96.8(11) . 11_675 ?
N7 Fe7 O10 96.8(11) . 8_676 ?
N7 Fe7 O10 96.8(11) . 4_556 ?
N7 Fe7 O10 96.8(11) . . ?
C6 O3 Fe1 138(3) . . ?
Fe4 O4 Fe1 108.1(15) . . ?
C7 O4 Fe1 117(3) . . ?
C7 O4 Fe4 134(3) . . ?
C7 O5 Fe3 141(3) . . ?
C10 O6 Fe4 125(5) . . ?
C17 O8 Fe5 134(2) . . ?
C17 O9 Fe6 136(3) . . ?
C15 O10 Fe7 140(4) . . ?
Fe5 O11 Fe6 98.1(8) . . ?
C15 O11 Fe5 128(3) . . ?
C15 O11 Fe6 131(3) . . ?
C14 O12 Fe6 131(5) . . ?
Fe7 O13 H13 180(8) . 8_676 ?
O13 O13 Fe7 69(2) 8_676 . ?
O13 O13 H13 111(5) 8_676 8_676 ?
C13 O13 Fe7 125(6) . . ?
C13 O13 O13 56(5) . 8_676 ?
C13 O13 H13 55(6) . 8_676 ?
Co1 O14 Co1 115(2) 9_666 2_665 ?
C13 O14 Co1 122.3(11) . 2_665 ?
C13 O14 Co1 122.3(11) . 9_666 ?
C16 O15 Fe5 135(5) . . ?
N2 N1 Fe1 121.4(17) . . ?
C9 N1 Fe1 132(2) . . ?
C9 N1 N2 107(2) . . ?
N1 N2 Fe4 119.2(17) . . ?
C8 N2 Fe4 136(2) . . ?
C8 N2 N1 105(2) . . ?
C8 N3 Co6 132(2) . 3_565 ?
C9 N3 Co6 126(2) . 3_565 ?
C9 N3 C8 103(2) . . ?
N4 N4 Fe3 124.2(6) 11_675 . ?
C12 N4 Fe3 128.7(15) . . ?
C12 N4 N4 106.9(11) . 11_675 ?
C12 N5 Fe2 129.5(14) . . ?
C12 N5 Fe2 129.5(14) 11_675 . ?
C12 N5 C12 100(3) . 11_675 ?
N6 N6 Fe3 128.0(7) 8_676 . ?
N6 N6 C11 106.4(9) 8_676 . ?
C11 N6 Fe3 125.6(12) . . ?
C11 N7 Fe7 129.7(13) 8_676 . ?
C11 N7 Fe7 129.7(13) . . ?
C11 N7 C11 101(3) 8_676 . ?
C20 N8 Fe5 129(2) . . ?
C20 N8 C21 103(2) . . ?
C21 N8 Fe5 127.1(19) . . ?
N10 N9 Fe3 127.5(17) . . ?
C20 N9 Fe3 126.1(19) . . ?
C20 N9 N10 105(2) . . ?
N9 N10 Fe4 126.6(18) . . ?
C21 N10 Fe4 127(2) . . ?
C21 N10 N9 106(2) . . ?
O4 C7 O5 131(5) . . ?
O4 C7 H7 115.4 . . ?
O5 C7 H7 113.9 . . ?
N2 C8 H8 124.1 . . ?
N3 C8 N2 111(2) . . ?
N3 C8 H8 124.8 . . ?
N1 C9 N3 114(3) . . ?
N1 C9 H9 123.0 . . ?
N3 C9 H9 122.2 . . ?
O6 C10 O7 148(8) . . ?
O6 C10 H10 107.6 . . ?
O7 C10 H10 104.1 . . ?
N6 C11 H11 113.9 . . ?
N7 C11 N6 113.3(19) . . ?
N7 C11 H11 132.8 . . ?
N4 C12 N5 112.8(19) . . ?
N4 C12 H12 124.3 . . ?
N5 C12 H12 122.7 . . ?
O13 C13 O13 68(9) 8_676 . ?
O13 C13 O14 146(5) . . ?
O13 C13 O14 146(5) 8_676 . ?
O13 C13 H13 39.9 8_676 . ?
O13 C13 H13 40(5) . 8_676 ?
O13 C13 H13 108.1 . . ?
O13 C13 H13 108(5) 8_676 8_676 ?
O14 C13 H13 106.0 . . ?
O14 C13 H13 106.011(18) . 8_676 ?
H13 C13 H13 148.0 . 8_676 ?
O12 C14 O12 122(9) 8_675 . ?
O12 C14 H14 119.2 8_675 . ?
O12 C14 H14 119.2 . . ?
O10 C15 O11 147(5) . . ?
O10 C15 H15 105.1 . . ?
O11 C15 H15 108.0 . . ?
O15 C16 O15 131(10) . 8_675 ?
O15 C16 H16 114.5 . . ?
O15 C16 H16 114.5 8_675 . ?
O8 C17 C18 126(3) . . ?
O9 C17 O8 121(3) . . ?
O9 C17 C18 113(3) . . ?
C19 C18 C17 122(4) . . ?
C19 C18 C17 114(4) 3_565 . ?
C19 C18 C19 124(5) . 3_565 ?
C18 C19 C18 116(5) . 2_665 ?
C18 C19 H19 131.4 2_665 . ?
C18 C19 H19 112.6 . . ?
N8 C20 H20 122.5 . . ?
N9 C20 N8 115(2) . . ?
N9 C20 H20 122.4 . . ?
N8 C21 H21 124.8 . . ?
N10 C21 N8 111(2) . . ?
N10 C21 H21 124.3 . . ?
C1 O2 Fe2 117(6) . . ?
O1 C1 C2 106(7) . . ?
O1 C1 C2 106(7) . 4_557 ?
O2 C1 O1 124(9) . . ?
O2 C1 C2 122(7) . 4_557 ?
O2 C1 C2 122(7) . . ?
C2 C1 C2 55(5) 4_557 . ?
C1 C2 C3 96(5) . 4_557 ?
C2 C2 C1 62(2) 4_557 . ?
C2 C2 C3 50(3) 4_557 4_557 ?
C3 C2 C1 111(6) . . ?
C3 C2 C2 72(3) . 4_557 ?
C3 C2 C3 23(4) . 4_557 ?
C3 C2 C4 125(7) . . ?
C4 C2 C1 123(7) . . ?
C4 C2 C2 133(3) . 4_557 ?
C4 C2 C3 137(6) . 4_557 ?
C2 C3 C2 58(4) . 4_557 ?
C2 C3 C2 58(4) 10 7_557 ?
C2 C3 C2 131(5) . 7_557 ?
C2 C3 C2 87(5) 4_557 7_557 ?
C2 C3 C2 118(8) . 10 ?
C2 C3 C2 131(5) 10 4_557 ?
C2 C3 H3 111.9 . . ?
C2 C3 H3 100(7) 4_557 7_557 ?
C2 C3 H3 127.4 10 . ?
C2 C3 H3 89(7) 7_557 7_557 ?
C2 C3 H3 112(4) 10 7_557 ?
C2 C3 H3 88.7 4_557 . ?
C2 C3 H3 99.5 7_557 . ?
C2 C3 H3 127(4) . 7_557 ?
C3 C3 C2 108(3) 4_557 . ?
C3 C3 C2 50(3) 4_557 7_557 ?
C3 C3 C2 50(3) 4_557 4_557 ?
C3 C3 C2 108(3) 4_557 10 ?
C3 C3 H3 68.9 4_557 . ?
C3 C3 H3 69(7) 4_557 7_557 ?
H3 C3 H3 15.8 . 7_557 ?
C2 C4 H4 115.4 . . ?
C2 C4 C5 109(8) . . ?
C5 C4 H4 135.4 . . ?
C4 C5 C4 133(10) 10 . ?
C4 C5 C6 113(5) . . ?
C4 C5 C6 113(5) 10 . ?
O3 C6 O3 126(6) . 10 ?
O3 C6 C5 116(3) . . ?
O3 C6 C5 116(3) 10 . ?
H11A N11 H11B 108.3 . . ?
C22 N11 H11A 110.6 4 . ?
C22 N11 H11A 110.6 . . ?
C22 N11 H11B 107.4 4 . ?
C22 N11 H11B 107.4 . . ?
C22 N11 C22 112(10) 4 . ?
N11 C22 H22A 111.2 . . ?
N11 C22 H22B 110.1 . . ?
N11 C22 H22C 107.0 . . ?
H22A C22 H22B 109.4 . . ?
H22A C22 H22C 109.6 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O14 C13 O13 0.0 2_665 . . . ?
Co1 O14 C13 O13 180.0 9_666 . . . ?
Co1 O14 C13 O13 0.0 9_666 . . 8_676 ?
Co1 O14 C13 O13 180.0 2_665 . . 8_676 ?
Co6 N3 C8 N2 177.2(18) 3_565 . . . ?
Co6 N3 C9 N1 -174(2) 3_565 . . . ?
Fe1 O3 C6 O3 -2(10) . . . 10 ?
Fe1 O3 C6 C5 160(4) . . . . ?
Fe1 O4 C7 O5 180.0 . . . . ?
Fe1 N1 N2 Fe4 5(3) . . . . ?
Fe1 N1 N2 C8 -175.3(18) . . . . ?
Fe1 N1 C9 N3 175(2) . . . . ?
Fe2 N5 C12 N4 177(3) . . . . ?
Fe2 O2 C1 O1 0.0 . . . . ?
Fe2 O2 C1 C2 147(5) . . . . ?
Fe2 O2 C1 C2 -147(5) . . . 4_557 ?
Fe3 O5 C7 O4 0.0 . . . . ?
Fe3 N4 C12 N5 172(2) . . . . ?
Fe3 N6 C11 N7 180.0 . . . . ?
Fe3 N9 N10 Fe4 -7(3) . . . . ?
Fe3 N9 N10 C21 166(2) . . . . ?
Fe3 N9 C20 N8 -168.0(19) . . . . ?
Fe4 O4 C7 O5 0.0 . . . . ?
Fe4 O6 C10 O7 180.0 . . . . ?
Fe4 N2 C8 N3 176.9(18) . . . . ?
Fe4 N10 C21 N8 174(2) . . . . ?
Fe5 O8 C17 O9 0.0 . . . . ?
Fe5 O8 C17 C18 180.0 . . . . ?
Fe5 O11 C15 O10 172(6) . . . . ?
Fe5 O15 C16 O15 180.0 . . . 8_675 ?
Fe5 N8 C20 N9 171.3(19) . . . . ?
Fe5 N8 C21 N10 -171(2) . . . . ?
Fe6 O9 C17 O8 0.0 . . . . ?
Fe6 O9 C17 C18 180.0 . . . . ?
Fe6 O11 C15 O10 16(8) . . . . ?
Fe6 O12 C14 O12 180.0 . . . 8_675 ?
Fe7 O10 C15 O11 -165(4) . . . . ?
Fe7 O13 C13 O13 0.0 . . . 8_676 ?
Fe7 O13 C13 O14 180.0 . . . . ?
Fe7 N7 C11 N6 180.0 . . . . ?
O8 C17 C18 C19 180.0 . . . . ?
O8 C17 C18 C19 0.0 . . . 3_565 ?
O9 C17 C18 C19 180.0 . . . 3_565 ?
O9 C17 C18 C19 0.0 . . . . ?
O10 Fe7 O13 O13 -47.3(9) 11_675 . . 8_676 ?
O10 Fe7 O13 O13 128.9(12) 4_556 . . 8_676 ?
O10 Fe7 O13 O13 47.3(9) 8_676 . . 8_676 ?
O10 Fe7 O13 O13 -128.9(12) . . . 8_676 ?
O10 Fe7 O13 C13 47.3(9) 8_676 . . . ?
O10 Fe7 O13 C13 128.9(12) 4_556 . . . ?
O10 Fe7 O13 C13 -128.9(12) . . . . ?
O10 Fe7 O13 C13 -47.3(9) 11_675 . . . ?
O13 Fe7 O13 C13 0.0 8_676 . . . ?
O13 O13 C13 O14 180.0 8_676 . . . ?
N1 N2 C8 N3 -3(3) . . . . ?
N2 N1 C9 N3 -5(4) . . . . ?
N4 N4 C12 N5 -4(3) 11_675 . . . ?
N6 N6 C11 N7 0.0 8_676 . . . ?
N7 Fe7 O13 O13 180.0 . . . 8_676 ?
N7 Fe7 O13 C13 180.0 . . . . ?
N9 N10 C21 N8 2(4) . . . . ?
N10 N9 C20 N8 -1(3) . . . . ?
C8 N3 C9 N1 3(4) . . . . ?
C9 N1 N2 Fe4 -175.2(19) . . . . ?
C9 N1 N2 C8 5(3) . . . . ?
C9 N3 C8 N2 0(3) . . . . ?
C11 N7 C11 N6 0.0 8_676 . . . ?
C12 N5 C12 N4 5(4) 11_675 . . . ?
C17 C18 C19 C18 180.0 . . . 2_665 ?
C19 C18 C19 C18 0.0 3_565 . . 2_665 ?
C20 N8 C21 N10 -2(4) . . . . ?
C20 N9 N10 Fe4 -172.9(19) . . . . ?
C20 N9 N10 C21 0(3) . . . . ?
C21 N8 C20 N9 2(4) . . . . ?
O1 C1 C2 C2 -99(4) . . . 4_557 ?
O1 C1 C2 C3 -154(4) . . . . ?
O1 C1 C2 C3 -137(4) . . . 4_557 ?
O1 C1 C2 C4 26(5) . . . . ?
O2 C1 C2 C2 109(6) . . . 4_557 ?
O2 C1 C2 C3 72(6) . . . 4_557 ?
O2 C1 C2 C3 55(6) . . . . ?
O2 C1 C2 C4 -125(6) . . . . ?
C1 C2 C3 C2 101(6) . . . 7_557 ?
C1 C2 C3 C2 172(5) . . . 10 ?
C1 C2 C3 C2 49(3) . . . 4_557 ?
C1 C2 C3 C3 49(3) . . . 4_557 ?
C1 C2 C4 C5 -174(7) . . . . ?
C2 C1 C2 C3 -55(4) 4_557 . . . ?
C2 C1 C2 C3 -38(4) 4_557 . . 4_557 ?
C2 C1 C2 C4 125(4) 4_557 . . . ?
C2 C2 C3 C2 52(5) 4_557 . . 7_557 ?
C2 C2 C3 C2 122(5) 4_557 . . 10 ?
C2 C2 C3 C3 0.00(7) 4_557 . . 4_557 ?
C2 C2 C4 C5 -92(8) 4_557 . . . ?
C2 C4 C5 C4 -4(16) . . . 10 ?
C2 C4 C5 C6 167(5) . . . . ?
C3 C2 C3 C2 0.00(14) 4_557 . . 4_557 ?
C3 C2 C3 C2 52(5) 4_557 . . 7_557 ?
C3 C2 C3 C2 122(5) 4_557 . . 10 ?
C3 C2 C4 C5 -20(9) 4_557 . . . ?
C3 C2 C4 C5 6(7) . . . . ?
C4 C2 C3 C2 -8(6) . . . 10 ?
C4 C2 C3 C2 -131(3) . . . 4_557 ?
C4 C2 C3 C2 -79(6) . . . 7_557 ?
C4 C2 C3 C3 -131(3) . . . 4_557 ?
C4 C5 C6 O3 -11(10) 10 . . 10 ?
C4 C5 C6 O3 175(7) . . . 10 ?
C4 C5 C6 O3 11(10) . . . . ?
C4 C5 C6 O3 -175(7) 10 . . . ?

_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 1.460
_oxdiff_exptl_absorpt_empirical_full_min 0.857
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98(12)
2 0.02(12)

