# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mil100_px20060_2_xia2_sg225_unmerged_a_solventmask
_database_code_depnum_ccdc_archive 'CCDC 2346055'

_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2022-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;

;

_chemical_formula_moiety         'C25.5 H8.5 Fe4.25 O22.667'
_chemical_formula_sum            'C25.50 H8.50 Fe4.25 O22.67'
_chemical_formula_weight         914.85
_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 0.0024 0.0017 '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 0.3051 0.8883 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0086 0.0064 '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           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   73.099(15)
_cell_length_b                   73.099(15)
_cell_length_c                   73.099(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     390594(236)
_cell_formula_units_Z            192
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       microcrystals
_exptl_crystal_F_000             87040
_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  0.8773
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            3313991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        18.487
_diffrn_reflns_theta_max         18.487
_diffrn_reflns_theta_min         0.808
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'pixel array detector'
_diffrn_detector_area_resol_mean 0.075
_diffrn_detector_type            'DECTRIS EIGER-9M'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'MD2 microdiffractometer with MK3 mini-kappa'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    
'0.010 mm x 0.005 mm (H*V, FWHM) KB focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_source                   'Synchrotron SOLEIL'
_diffrn_source_type              'U24 Undulator, PROXIMA-2 Beamline'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    ?
_reflns_Friedel_fraction_max     ?
_reflns_number_gt                4288
_reflns_number_total             6176
_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       'DIALS (Winter, 2018)'
_computing_data_collection       MXCuBE
_computing_data_reduction        'DIALS (Winter, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0000005(4)
_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   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6176
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.060
_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)+(0.1411P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C18-C19 = C21-C19 = C21-C14 = C14-C15 = C15-C16 = C18-C16
 1.39 with sigma of 0.02
 C19-C14 = C15-C18
 2.42 with sigma of 0.02
 C16-C19 = C21-C15
 2.42 with sigma of 0.02
 C18-C21 = C14-C16
 2.42 with sigma of 0.02
 C10_$1-C10 = C8-C8_$1
 2.42 with sigma of 0.02
 C11-C8 = C9-C10_$1
 2.42 with sigma of 0.02
 C9-C8_$1 = C10_$1-C8_$1 = C10-C11 = C10_$1-C11 = C10-C8 = C9-C8
 1.39 with sigma of 0.02
 C8_$1-C11 = C10-C9
 2.42 with sigma of 0.02
 C4-C3 = C2-C5_$2
 2.42 with sigma of 0.02
 C5-C2 = C3_$2-C4
 2.42 with sigma of 0.02
 C4-C5_$2 = C4-C5 = C3-C5 = C2-C3 = C2-C3_$2 = C3_$2-C5_$2
 1.39 with sigma of 0.02
 C5_$2-C5 = C3-C3_$2
 2.42 with sigma of 0.02
 C28-C27 = C26_$3-C29
 2.42 with sigma of 0.02
 C29-C26 = C27-C28_$3
 2.42 with sigma of 0.02
 C28_$3-C28 = C26-C26_$3
 2.42 with sigma of 0.02
 C28_$3-C26_$3 = C28_$3-C29 = C28-C29 = C28-C26 = C26-C27 = C26_$3-C27
 1.39 with sigma of 0.02
 C23_$5-C23 = C24-C24_$4
 2.42 with sigma of 0.02
 C23_$4-C24_$4 = C23_$5-C24_$4 = C23_$5-C24_$5 = C23-C24_$5 = C23-C24 = C23_$4-
 C24
 1.39 with sigma of 0.02
 C23_$4-C23_$5 = C24_$5-C24
 2.42 with sigma of 0.02
 C24_$4-C24_$5 = C23-C23_$4
 2.42 with sigma of 0.02
 C33_$7-C32 = C33-C32 = C33-C32_$6 = C33_$6-C32_$6 = C33_$6-C32_$7 = C33_$7-
 C32_$7
 1.39 with sigma of 0.02
 C32_$7-C32 = C33-C33_$6
 2.42 with sigma of 0.02
 C32_$6-C32_$7 = C33_$7-C33
 2.42 with sigma of 0.02
 C33_$6-C33_$7 = C32-C32_$6
 2.42 with sigma of 0.02
3. Restrained planarity
 C20, C19, C21, C14, C13, C15, C16, C17, C18
 with sigma of 0.1
 C7_$1, C8_$1, C10_$1, C11, C12, C10, C8, C7, C9
 with sigma of 0.1
 C6_$2, C5_$2, C4, C5, C6, C3, C2, C1, C3_$2
 with sigma of 0.1
 C25_$3, C26_$3, C28_$3, C29, C30, C28, C26, C25, C27
 with sigma of 0.1
 C22_$4, C23_$4, C24_$4, C23_$5, C22_$5, C24_$5, C23, C24, C22
 with sigma of 0.1
 C31, C32, C33, C32_$6, C31_$6, C33_$6, C32_$7, C31_$7, C33_$7
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C19 \\sim C21 \\sim C14 \\sim C15 \\sim C16 \\sim C18 \\sim C17 \\sim C13 \\sim
C20: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C7 \\sim C8 \\sim C10 \\sim C11 \\sim C12 \\sim C8 \\sim C7 \\sim C10 \\sim C9:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C6 \\sim C5 \\sim C4 \\sim C5 \\sim C6 \\sim C3 \\sim C2 \\sim C1 \\sim C3:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C25 \\sim C26 \\sim C28 \\sim C29 \\sim C30 \\sim C28 \\sim C26 \\sim C25 \\sim
C27: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C22 \\sim C23 \\sim C24 \\sim C23 \\sim C22 \\sim C24 \\sim C22 \\sim C24 \\sim
C23: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.05 within 2A
O7L \\sim C13: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C13 \\sim O6L: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C31 \\sim C32 \\sim C33 \\sim C32 \\sim C31 \\sim C33 \\sim C32 \\sim C31 \\sim
C33: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C32) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C29) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C33(H33), C15(H15), C4(H4), C9(H9), C3(H3), C21(H21),
 C10(H10), C18(H18), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.375000 0.65434(4) 0.375000 0.0281(8) Uani 1 4 d S T P . .
Fe02 Fe 0.41048(2) 0.80734(3) 0.41048(2) 0.0281(6) Uani 1 2 d S T P . .
Fe03 Fe 0.47558(2) 0.70147(2) 0.44369(2) 0.0285(5) Uani 1 1 d . . . . .
Fe04 Fe 0.39104(2) 0.61472(3) 0.35896(2) 0.0301(6) Uani 1 2 d S T P . .
Fe05 Fe 0.500000 0.57537(2) 0.42463(2) 0.0311(7) Uani 1 2 d S T P . .
Fe06 Fe 0.43301(2) 0.71435(3) 0.43301(2) 0.0289(6) Uani 1 2 d S T P . .
Fe07 Fe 0.51257(2) 0.61651(2) 0.41051(2) 0.0299(5) Uani 1 1 d . . . . .
O4B O 0.42124(11) 0.82876(11) 0.42124(11) 0.029(4) Uani 1 6 d S T P . .
O1B O 0.500000 0.59387(8) 0.40613(8) 0.028(2) Uani 1 2 d S T P . .
O10L O 0.46780(10) 0.68780(8) 0.42084(9) 0.0319(18) Uani 1 1 d . . . . .
O6W O 0.41414(7) 0.72364(11) 0.41414(7) 0.029(2) Uani 1 2 d S T P . .
O5W O 0.500000 0.55617(8) 0.44383(8) 0.040(3) Uani 1 2 d S T P . .
O2W O 0.39892(8) 0.78448(11) 0.39892(8) 0.028(2) Uani 1 2 d S T P . .
O12L O 0.47755(8) 0.67691(9) 0.45622(9) 0.0365(19) Uani 1 1 d . . . . .
O3B O 0.45054(8) 0.70562(10) 0.45054(8) 0.026(2) Uani 1 2 d S T P . .
O8L O 0.41324(8) 0.63008(10) 0.36481(9) 0.0335(19) Uani 1 1 d . . . . .
O9L O 0.40187(10) 0.65654(9) 0.37562(9) 0.0363(19) Uani 1 1 d . . . . .
O15L O 0.42891(8) 0.72483(9) 0.47792(9) 0.0311(18) Uani 1 1 d . . . . .
O2L O 0.52847(10) 0.57735(9) 0.42775(8) 0.0340(18) Uani 1 1 d . . . . .
O2B O 0.375000 0.62799(15) 0.375000 0.023(3) Uani 1 4 d S T P . .
O6L O 0.49039(10) 0.63063(8) 0.40318(10) 0.041(2) Uani 1 1 d . U . . .
O4W O 0.40790(8) 0.60081(11) 0.34210(8) 0.031(2) Uani 1 2 d S T P . .
O4L O 0.50484(9) 0.61959(9) 0.43627(9) 0.0330(18) Uani 1 1 d . . . . .
O13L O 0.48630(8) 0.71602(8) 0.46484(9) 0.0341(18) Uani 1 1 d . . . . .
O3W O 0.50175(8) 0.69697(8) 0.43549(7) 0.0285(17) Uani 1 1 d . . . . .
O7W O 0.52569(8) 0.64128(8) 0.41418(8) 0.0276(17) Uani 1 1 d . . . . .
O16L O 0.40711(9) 0.79437(9) 0.43453(10) 0.045(2) Uani 1 1 d . . . . .
O1W O 0.375000 0.68219(17) 0.375000 0.039(4) Uani 1 4 d S T P . .
O17L O 0.38497(9) 0.81670(9) 0.41179(9) 0.040(2) Uani 1 1 d . . . . .
O1L O 0.59931(8) 0.62103(9) 0.40214(8) 0.0320(18) Uani 1 1 d . . . . .
O5L O 0.49362(8) 0.59277(10) 0.44559(8) 0.0316(18) Uani 1 1 d . . . . .
O7L O 0.47782(9) 0.61447(10) 0.38067(9) 0.0378(19) Uani 1 1 d . U . . .
O3L O 0.53615(8) 0.60476(11) 0.41727(9) 0.040(2) Uani 1 1 d . . . . .
O11L O 0.43946(11) 0.69698(10) 0.41352(9) 0.051(2) Uani 1 1 d . . . . .
C31 C 0.3773(2) 0.82959(12) 0.42041(12) 0.027(4) Uani 1 2 d S TU P . .
O14L O 0.42234(10) 0.73281(9) 0.44942(12) 0.052(2) Uani 1 1 d . . . . .
C24 C 0.48028(10) 0.74635(8) 0.50365(8) 0.022(3) Uani 1 2 d DS TU P . .
H24 H 0.469904 0.740811 0.509189 0.026 Uiso 1 2 calc R U P . .
C5 C 0.55969(12) 0.58303(11) 0.41975(9) 0.026(3) Uani 1 1 d D U . . .
C29 C 0.41081(17) 0.78566(12) 0.46434(12) 0.027(3) Uani 1 2 d DS TU P . .
C12 C 0.46754(12) 0.6689(2) 0.46754(12) 0.028(4) Uani 1 2 d S TU P . .
C20 C 0.45301(18) 0.68642(15) 0.41185(14) 0.030(3) Uani 1 1 d . U . . .
C30 C 0.40791(18) 0.79895(16) 0.45105(16) 0.031(4) Uani 1 2 d S TU P . .
C32 C 0.36081(10) 0.83746(8) 0.41254(8) 0.029(4) Uani 1 2 d DS TU P . .
C25 C 0.42294(12) 0.73631(16) 0.46612(18) 0.032(3) Uani 1 1 d . U . . .
C19 C 0.45057(14) 0.66992(12) 0.40065(11) 0.031(3) Uani 1 1 d D U . . .
C8 C 0.48222(9) 0.62002(13) 0.45884(9) 0.026(3) Uani 1 1 d D U . . .
C27 C 0.42100(16) 0.75964(11) 0.49036(11) 0.029(4) Uani 1 2 d DS TU P . .
H27 H 0.423235 0.750592 0.499408 0.034 Uiso 1 2 calc R U P . .
C11 C 0.46955(12) 0.64838(17) 0.46955(12) 0.025(4) Uani 1 2 d DS TU P . .
C1 C 0.60473(15) 0.60473(15) 0.40484(18) 0.031(4) Uani 1 2 d S TU P . .
C6 C 0.54041(17) 0.58907(19) 0.42207(12) 0.032(3) Uani 1 1 d . U . . .
C33 C 0.35290(9) 0.82955(11) 0.39710(9) 0.033(4) Uani 1 2 d DS TU P . .
H33 H 0.358039 0.818777 0.391961 0.039 Uiso 1 2 calc R U P . .
C7 C 0.49465(14) 0.61009(19) 0.44668(14) 0.027(3) Uani 1 1 d . U . . .
C16 C 0.43253(13) 0.64986(13) 0.38147(12) 0.024(3) Uani 1 1 d D U . . .
C22 C 0.47931(12) 0.7220(2) 0.47931(12) 0.029(4) Uani 1 2 d S TU P . .
C15 C 0.44699(14) 0.63778(12) 0.38086(11) 0.025(3) Uani 1 1 d D U . . .
H15 H 0.445721 0.626753 0.374104 0.030 Uiso 1 1 calc R U . . .
C4 C 0.56487(11) 0.56487(11) 0.42298(14) 0.026(4) Uani 1 2 d DS TU P . .
H4 H 0.556205 0.556205 0.427296 0.031 Uiso 1 2 calc R U P . .
C13 C 0.47856(15) 0.62825(16) 0.39117(17) 0.031(3) Uani 1 1 d . U . . .
C23 C 0.48793(7) 0.73880(9) 0.48793(7) 0.028(4) Uani 1 2 d DS TU P . .
C14 C 0.46341(14) 0.64127(13) 0.38987(13) 0.032(3) Uani 1 1 d D U . . .
C9 C 0.47105(11) 0.61045(16) 0.47105(11) 0.027(4) Uani 1 2 d DS TU P . .
H9 H 0.471762 0.597493 0.471762 0.033 Uiso 1 2 calc R U P . .
C3 C 0.57258(12) 0.59589(11) 0.41424(12) 0.034(3) Uani 1 1 d D U . . .
H3 H 0.568927 0.608216 0.412315 0.041 Uiso 1 1 calc R U . . .
C17 C 0.41446(15) 0.64509(19) 0.37337(15) 0.030(3) Uani 1 1 d . U . . .
C2 C 0.59090(13) 0.59090(13) 0.41150(18) 0.039(4) Uani 1 2 d DS TU P . .
C21 C 0.46507(13) 0.65762(13) 0.39945(11) 0.033(3) Uani 1 1 d D U . . .
H21 H 0.476330 0.660464 0.405293 0.040 Uiso 1 1 calc R U . . .
C26 C 0.41936(9) 0.75471(11) 0.47213(10) 0.022(2) Uani 1 1 d D U . . .
C10 C 0.48155(10) 0.63892(13) 0.45822(10) 0.031(3) Uani 1 1 d D U . . .
H10 H 0.489286 0.645437 0.450056 0.037 Uiso 1 1 calc R U . . .
C18 C 0.43457(13) 0.66607(13) 0.39118(13) 0.032(3) Uani 1 1 d D U . . .
H18 H 0.424837 0.674682 0.391335 0.039 Uiso 1 1 calc R U . . .
C28 C 0.41368(11) 0.76750(11) 0.45934(11) 0.033(3) Uani 1 1 d D U . . .
H28 H 0.411729 0.763844 0.447018 0.040 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 O9L 1.972(7) . ?
Fe01 O9L 1.972(7) 142_656 ?
Fe01 O9L 1.972(7) 120 ?
Fe01 O9L 1.972(7) 75_545 ?
Fe01 O2B 1.927(11) . ?
Fe01 O1W 2.036(13) . ?
Fe02 O4B 1.921(2) . ?
Fe02 O2W 2.054(8) . ?
Fe02 O16L 2.013(7) . ?
Fe02 O16L 2.013(7) 120 ?
Fe02 O17L 1.988(7) 120 ?
Fe02 O17L 1.988(7) . ?
Fe03 O10L 2.027(7) . ?
Fe03 O12L 2.021(7) . ?
Fe03 O3B 1.922(4) . ?
Fe03 O15L 2.028(7) 120 ?
Fe03 O13L 2.033(7) . ?
Fe03 O3W 2.032(6) . ?
Fe04 O8L 2.019(7) 142_656 ?
Fe04 O8L 2.019(7) . ?
Fe04 O2B 1.921(6) . ?
Fe04 O4W 2.018(8) . ?
Fe04 O1L 2.039(7) 130_565 ?
Fe04 O1L 2.039(7) 19_666 ?
Fe05 O1B 1.913(9) . ?
Fe05 O5W 1.985(9) . ?
Fe05 O2L 2.098(7) 19_666 ?
Fe05 O2L 2.098(7) . ?
Fe05 O5L 2.045(7) 19_666 ?
Fe05 O5L 2.045(7) . ?
Fe06 O6W 2.066(8) . ?
Fe06 O3B 1.921(8) . ?
Fe06 O11L 1.965(7) . ?
Fe06 O11L 1.965(7) 120 ?
Fe06 O14L 1.967(7) . ?
Fe06 O14L 1.967(7) 120 ?
Fe07 O1B 1.920(4) . ?
Fe07 O6L 1.995(7) . ?
Fe07 O4L 1.979(7) . ?
Fe07 O7W 2.067(6) . ?
Fe07 O7L 1.967(7) 19_666 ?
Fe07 O3L 1.988(7) . ?
O10L C20 1.270(11) . ?
O12L C12 1.252(9) . ?
O8L C17 1.266(12) . ?
O9L C17 1.255(12) . ?
O15L C25 1.280(11) . ?
O2L C6 1.292(11) . ?
O6L C13 1.244(12) . ?
O4L C7 1.271(11) . ?
O13L C22 1.253(9) . ?
O16L C30 1.255(9) . ?
O17L C31 1.264(9) . ?
O1L C1 1.271(8) . ?
O5L C7 1.271(12) . ?
O7L C13 1.267(12) . ?
O3L C6 1.239(12) . ?
O11L C20 1.262(12) . ?
C31 C32 1.456(17) . ?
O14L C25 1.248(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.392(4) . ?
C24 C23 1.392(4) 78_456 ?
C5 C6 1.486(13) . ?
C5 C4 1.401(8) . ?
C5 C3 1.391(9) . ?
C29 C30 1.390(18) . ?
C29 C28 1.393(7) . ?
C29 C28 1.393(7) 162_576 ?
C12 C11 1.511(19) . ?
C20 C19 1.469(13) . ?
C32 C33 1.394(4) . ?
C32 C33 1.394(4) 56 ?
C25 C26 1.439(13) . ?
C19 C21 1.393(10) . ?
C19 C18 1.388(10) . ?
C8 C7 1.464(13) . ?
C8 C9 1.397(8) . ?
C8 C10 1.384(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(8) . ?
C27 C26 1.385(8) 162_576 ?
C11 C10 1.390(7) 120 ?
C11 C10 1.390(7) . ?
C1 C2 1.511(19) . ?
C33 H33 0.9500 . ?
C16 C15 1.378(10) . ?
C16 C17 1.488(13) . ?
C16 C18 1.390(10) . ?
C22 C23 1.518(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(10) . ?
C4 H4 0.9500 . ?
C13 C14 1.463(13) . ?
C14 C21 1.391(10) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.403(8) . ?
C21 H21 0.9500 . ?
C26 C28 1.386(9) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9L Fe01 O9L 87.0(4) . 120 ?
O9L Fe01 O9L 170.6(4) 120 142_656 ?
O9L Fe01 O9L 87.0(4) 142_656 75_545 ?
O9L Fe01 O9L 170.6(4) . 75_545 ?
O9L Fe01 O9L 92.2(4) . 142_656 ?
O9L Fe01 O9L 92.2(4) 120 75_545 ?
O9L Fe01 O1W 85.3(2) 75_545 . ?
O9L Fe01 O1W 85.3(2) 120 . ?
O9L Fe01 O1W 85.3(2) . . ?
O9L Fe01 O1W 85.3(2) 142_656 . ?
O2B Fe01 O9L 94.7(2) . 120 ?
O2B Fe01 O9L 94.7(2) . 142_656 ?
O2B Fe01 O9L 94.7(2) . . ?
O2B Fe01 O9L 94.7(2) . 75_545 ?
O2B Fe01 O1W 180.0 . . ?
O4B Fe02 O2W 179.8(6) . . ?
O4B Fe02 O16L 94.4(4) . . ?
O4B Fe02 O16L 94.4(4) . 120 ?
O4B Fe02 O17L 94.8(4) . 120 ?
O4B Fe02 O17L 94.8(4) . . ?
O16L Fe02 O2W 85.7(3) . . ?
O16L Fe02 O2W 85.7(3) 120 . ?
O16L Fe02 O16L 89.5(4) . 120 ?
O17L Fe02 O2W 85.1(3) 120 . ?
O17L Fe02 O2W 85.1(3) . . ?
O17L Fe02 O16L 170.8(3) . 120 ?
O17L Fe02 O16L 170.8(3) 120 . ?
O17L Fe02 O16L 90.3(3) 120 120 ?
O17L Fe02 O16L 90.3(3) . . ?
O17L Fe02 O17L 88.4(4) 120 . ?
O10L Fe03 O15L 90.0(2) . 120 ?
O10L Fe03 O13L 172.8(3) . . ?
O10L Fe03 O3W 86.6(3) . . ?
O12L Fe03 O10L 87.5(3) . . ?
O12L Fe03 O15L 169.6(3) . 120 ?
O12L Fe03 O13L 95.3(2) . . ?
O12L Fe03 O3W 85.6(2) . . ?
O3B Fe03 O10L 91.5(3) . . ?
O3B Fe03 O12L 95.2(3) . . ?
O3B Fe03 O15L 95.0(3) . 120 ?
O3B Fe03 O13L 94.9(3) . . ?
O3B Fe03 O3W 177.9(3) . . ?
O15L Fe03 O13L 86.1(2) 120 . ?
O15L Fe03 O3W 84.2(3) 120 . ?
O3W Fe03 O13L 86.9(2) . . ?
O8L Fe04 O8L 91.8(4) 142_656 . ?
O8L Fe04 O1L 170.4(3) . 130_565 ?
O8L Fe04 O1L 84.6(3) . 19_666 ?
O8L Fe04 O1L 170.4(3) 142_656 19_666 ?
O8L Fe04 O1L 84.6(3) 142_656 130_565 ?
O2B Fe04 O8L 94.6(3) . . ?
O2B Fe04 O8L 94.6(3) . 142_656 ?
O2B Fe04 O4W 180.0(4) . . ?
O2B Fe04 O1L 94.5(3) . 19_666 ?
O2B Fe04 O1L 94.5(3) . 130_565 ?
O4W Fe04 O8L 85.4(3) . . ?
O4W Fe04 O8L 85.4(3) . 142_656 ?
O4W Fe04 O1L 85.5(2) . 130_565 ?
O4W Fe04 O1L 85.5(2) . 19_666 ?
O1L Fe04 O1L 97.5(4) 130_565 19_666 ?
O1B Fe05 O5W 180.0(4) . . ?
O1B Fe05 O2L 91.6(2) . 19_666 ?
O1B Fe05 O2L 91.6(2) . . ?
O1B Fe05 O5L 95.1(2) . 19_666 ?
O1B Fe05 O5L 95.2(2) . . ?
O5W Fe05 O2L 88.4(2) . 19_666 ?
O5W Fe05 O2L 88.4(2) . . ?
O5W Fe05 O5L 84.8(2) . . ?
O5W Fe05 O5L 84.9(2) . 19_666 ?
O2L Fe05 O2L 176.8(4) 19_666 . ?
O5L Fe05 O2L 83.9(2) 19_666 . ?
O5L Fe05 O2L 83.9(2) . 19_666 ?
O5L Fe05 O2L 95.8(2) . . ?
O5L Fe05 O2L 95.8(2) 19_666 19_666 ?
O5L Fe05 O5L 169.7(4) 19_666 . ?
O3B Fe06 O6W 179.8(4) . . ?
O3B Fe06 O11L 96.3(3) . . ?
O3B Fe06 O11L 96.3(3) . 120 ?
O3B Fe06 O14L 94.9(3) . . ?
O3B Fe06 O14L 94.9(3) . 120 ?
O11L Fe06 O6W 83.6(3) 120 . ?
O11L Fe06 O6W 83.6(3) . . ?
O11L Fe06 O11L 86.0(4) 120 . ?
O11L Fe06 O14L 168.6(3) . . ?
O11L Fe06 O14L 168.6(3) 120 120 ?
O11L Fe06 O14L 90.5(3) . 120 ?
O11L Fe06 O14L 90.5(3) 120 . ?
O14L Fe06 O6W 85.2(3) 120 . ?
O14L Fe06 O6W 85.2(3) . . ?
O14L Fe06 O14L 90.7(5) 120 . ?
O1B Fe07 O6L 90.7(2) . . ?
O1B Fe07 O4L 96.9(3) . . ?
O1B Fe07 O7W 177.6(3) . . ?
O1B Fe07 O7L 96.1(3) . 19_666 ?
O1B Fe07 O3L 94.8(3) . . ?
O6L Fe07 O7W 87.6(3) . . ?
O4L Fe07 O6L 88.0(3) . . ?
O4L Fe07 O7W 84.8(3) . . ?
O4L Fe07 O3L 93.4(3) . . ?
O7L Fe07 O6L 89.2(3) 19_666 . ?
O7L Fe07 O4L 166.7(3) 19_666 . ?
O7L Fe07 O7W 82.1(3) 19_666 . ?
O7L Fe07 O3L 88.1(3) 19_666 . ?
O3L Fe07 O6L 174.1(3) . . ?
O3L Fe07 O7W 86.8(3) . . ?
Fe02 O4B Fe02 119.999(1) . 78_456 ?
Fe02 O4B Fe02 120.000(1) 60_564 78_456 ?
Fe02 O4B Fe02 120.000(1) . 60_564 ?
Fe05 O1B Fe07 119.5(2) . . ?
Fe05 O1B Fe07 119.5(2) . 19_666 ?
Fe07 O1B Fe07 121.1(4) 19_666 . ?
C20 O10L Fe03 134.8(7) . . ?
C12 O12L Fe03 132.5(8) . . ?
Fe03 O3B Fe03 118.2(4) 120 . ?
Fe06 O3B Fe03 120.9(2) . 120 ?
Fe06 O3B Fe03 120.9(2) . . ?
C17 O8L Fe04 130.0(7) . . ?
C17 O9L Fe01 132.3(7) . . ?
C25 O15L Fe03 132.6(7) . 120 ?
C6 O2L Fe05 133.0(7) . . ?
Fe04 O2B Fe01 120.3(3) . . ?
Fe04 O2B Fe01 120.3(3) 75_545 . ?
Fe04 O2B Fe04 119.4(6) 75_545 . ?
C13 O6L Fe07 133.0(7) . . ?
C7 O4L Fe07 132.4(7) . . ?
C22 O13L Fe03 131.8(8) . . ?
C30 O16L Fe02 135.2(9) . . ?
C31 O17L Fe02 134.1(8) . . ?
C1 O1L Fe04 131.2(8) . 127_656 ?
C7 O5L Fe05 130.8(7) . . ?
C13 O7L Fe07 131.2(7) . 19_666 ?
C6 O3L Fe07 133.5(7) . . ?
C20 O11L Fe06 130.8(7) . . ?
O17L C31 O17L 123.2(14) . 162_576 ?
O17L C31 C32 117.7(7) 162_576 . ?
O17L C31 C32 117.7(7) . . ?
C25 O14L Fe06 136.3(7) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 H24 120.2 78_456 . ?
C23 C24 C23 119.5(6) 78_456 . ?
C4 C5 C6 121.3(9) . . ?
C3 C5 C6 118.3(8) . . ?
C3 C5 C4 120.4(7) . . ?
C30 C29 C28 120.3(5) . 162_576 ?
C30 C29 C28 120.3(5) . . ?
C28 C29 C28 118.6(10) 162_576 . ?
O12L C12 O12L 123.5(15) 120 . ?
O12L C12 C11 118.3(7) . . ?
O12L C12 C11 118.3(7) 120 . ?
O10L C20 C19 117.2(10) . . ?
O11L C20 O10L 124.7(10) . . ?
O11L C20 C19 117.5(10) . . ?
O16L C30 O16L 120.8(15) 162_576 . ?
O16L C30 C29 119.6(8) . . ?
O16L C30 C29 119.6(8) 162_576 . ?
C33 C32 C31 120.0(3) 56 . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 C33 120.0(6) . 56 ?
O15L C25 C26 118.0(10) . . ?
O14L C25 O15L 122.5(11) . . ?
O14L C25 C26 118.9(10) . . ?
C21 C19 C20 118.2(9) . . ?
C18 C19 C20 123.1(10) . . ?
C18 C19 C21 118.7(8) . . ?
C9 C8 C7 120.2(9) . . ?
C10 C8 C7 119.8(8) . . ?
C10 C8 C9 120.0(7) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 H27 120.2 162_576 . ?
C26 C27 C26 119.5(10) . 162_576 ?
C10 C11 C12 119.7(5) . . ?
C10 C11 C12 119.7(5) 120 . ?
C10 C11 C10 120.3(10) 120 . ?
O1L C1 O1L 124.1(14) . 110 ?
O1L C1 C2 118.0(7) 110 . ?
O1L C1 C2 117.9(7) . . ?
O2L C6 C5 118.7(11) . . ?
O3L C6 O2L 122.3(11) . . ?
O3L C6 C5 118.8(10) . . ?
C32 C33 C32 120.0(6) . 35_455 ?
C32 C33 H33 120.0 . . ?
C32 C33 H33 120.0 35_455 . ?
O4L C7 C8 117.2(11) . . ?
O5L C7 O4L 122.8(10) . . ?
O5L C7 C8 119.7(11) . . ?
C15 C16 C17 121.2(10) . . ?
C15 C16 C18 118.7(8) . . ?
C18 C16 C17 119.9(10) . . ?
O13L C22 O13L 124.5(15) 120 . ?
O13L C22 C23 117.6(7) 120 . ?
O13L C22 C23 117.6(7) . . ?
C16 C15 H15 119.0 . . ?
C16 C15 C14 121.9(8) . . ?
C14 C15 H15 119.0 . . ?
C5 C4 C5 119.0(10) . 110 ?
C5 C4 H4 120.5 110 . ?
C5 C4 H4 120.5 . . ?
O6L C13 O7L 124.6(10) . . ?
O6L C13 C14 118.7(11) . . ?
O7L C13 C14 116.5(11) . . ?
C24 C23 C24 120.4(6) 60_564 . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 C22 119.8(3) 60_564 . ?
C15 C14 C13 124.3(9) . . ?
C21 C14 C15 118.1(8) . . ?
C21 C14 C13 117.4(10) . . ?
C8 C9 C8 119.7(10) . 120 ?
C8 C9 H9 120.1 120 . ?
C8 C9 H9 120.1 . . ?
C5 C3 H3 119.6 . . ?
C5 C3 C2 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
O8L C17 C16 117.5(11) . . ?
O9L C17 O8L 126.2(10) . . ?
O9L C17 C16 116.2(11) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 C1 120.7(5) 110 . ?
C3 C2 C3 118.5(10) 110 . ?
C19 C21 H21 119.3 . . ?
C14 C21 C19 121.3(8) . . ?
C14 C21 H21 119.3 . . ?
C27 C26 C25 121.4(8) . . ?
C27 C26 C28 119.9(7) . . ?
C28 C26 C25 118.6(8) . . ?
C8 C10 C11 119.9(7) . . ?
C8 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C19 C18 C16 121.2(8) . . ?
C19 C18 H18 119.4 . . ?
C16 C18 H18 119.4 . . ?
C29 C28 H28 119.6 . . ?
C26 C28 C29 120.7(7) . . ?
C26 C28 H28 119.6 . . ?

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 O9L C17 O8L 22.7(15) . . . . ?
Fe01 O9L C17 C16 -157.9(6) . . . . ?
Fe02 O16L C30 O16L 17(2) . . . 162_576 ?
Fe02 O16L C30 C29 -158.7(9) . . . . ?
Fe02 O17L C31 O17L -12.1(18) . . . 162_576 ?
Fe02 O17L C31 C32 153.9(6) . . . . ?
Fe03 O10L C20 O11L 15.2(15) . . . . ?
Fe03 O10L C20 C19 -155.8(5) . . . . ?
Fe03 O12L C12 O12L -21.3(19) . . . 120 ?
Fe03 O12L C12 C11 160.3(8) . . . . ?
Fe03 O15L C25 O14L 15.1(13) 120 . . . ?
Fe03 O15L C25 C26 -155.6(5) 120 . . . ?
Fe03 O13L C22 O13L 20.5(17) . . . 120 ?
Fe03 O13L C22 C23 -153.3(5) . . . . ?
Fe04 O8L C17 O9L -22.5(15) . . . . ?
Fe04 O8L C17 C16 158.2(6) . . . . ?
Fe04 O1L C1 O1L 25.3(19) 127_656 . . 110 ?
Fe04 O1L C1 C2 -154.1(8) 127_656 . . . ?
Fe05 O2L C6 O3L 20.2(13) . . . . ?
Fe05 O2L C6 C5 -154.6(5) . . . . ?
Fe05 O5L C7 O4L -20.6(12) . . . . ?
Fe05 O5L C7 C8 152.1(5) . . . . ?
Fe06 O11L C20 O10L -16.9(14) . . . . ?
Fe06 O11L C20 C19 154.1(6) . . . . ?
Fe06 O14L C25 O15L -15.2(15) . . . . ?
Fe06 O14L C25 C26 155.5(7) . . . . ?
Fe07 O6L C13 O7L 3.6(15) . . . . ?
Fe07 O6L C13 C14 178.0(6) . . . . ?
Fe07 O4L C7 O5L 32.9(13) . . . . ?
Fe07 O4L C7 C8 -140.1(6) . . . . ?
Fe07 O7L C13 O6L 23.8(15) 19_666 . . . ?
Fe07 O7L C13 C14 -150.7(7) 19_666 . . . ?
Fe07 O3L C6 O2L -16.5(14) . . . . ?
Fe07 O3L C6 C5 158.2(5) . . . . ?
O10L C20 C19 C21 -4.9(9) . . . . ?
O10L C20 C19 C18 175.3(8) . . . . ?
O12L C12 C11 C10 3.6(18) 120 . . 120 ?
O12L C12 C11 C10 -3.6(18) . . . . ?
O12L C12 C11 C10 177.9(10) 120 . . . ?
O12L C12 C11 C10 -177.9(10) . . . 120 ?
O15L C25 C26 C27 -4.6(10) . . . . ?
O15L C25 C26 C28 177.1(8) . . . . ?
O6L C13 C14 C15 -161.6(9) . . . . ?
O6L C13 C14 C21 13.4(14) . . . . ?
O13L C22 C23 C24 -3.5(9) . . . 60_564 ?
O13L C22 C23 C24 -177.7(9) 120 . . 60_564 ?
O13L C22 C23 C24 177.7(9) . . . . ?
O13L C22 C23 C24 3.5(9) 120 . . . ?
O17L C31 C32 C33 6.6(9) . . . . ?
O17L C31 C32 C33 -173.4(10) . . . 56 ?
O17L C31 C32 C33 173.4(10) 162_576 . . . ?
O17L C31 C32 C33 -6.6(9) 162_576 . . 56 ?
O1L C1 C2 C3 178.2(11) . . . 110 ?
O1L C1 C2 C3 1.3(18) . . . . ?
O1L C1 C2 C3 -178.2(11) 110 . . . ?
O1L C1 C2 C3 -1.2(18) 110 . . 110 ?
O7L C13 C14 C15 13.3(14) . . . . ?
O7L C13 C14 C21 -171.8(8) . . . . ?
O11L C20 C19 C21 -176.6(8) . . . . ?
O11L C20 C19 C18 3.7(10) . . . . ?
C31 C32 C33 C32 -177.8(7) . . . 35_455 ?
O14L C25 C26 C27 -175.7(10) . . . . ?
O14L C25 C26 C28 6.0(9) . . . . ?
C5 C3 C2 C1 177.7(9) . . . . ?
C5 C3 C2 C3 0.7(18) . . . 110 ?
C12 C11 C10 C8 -174.1(9) . . . . ?
C20 C19 C21 C14 176.6(7) . . . . ?
C20 C19 C18 C16 -176.8(7) . . . . ?
C30 C29 C28 C26 170.0(10) . . . . ?
C25 C26 C28 C29 -177.2(9) . . . . ?
C27 C26 C28 C29 4.5(12) . . . . ?
C6 C5 C4 C5 177.0(6) . . . 110 ?
C6 C5 C3 C2 -178.8(9) . . . . ?
C33 C32 C33 C32 2.2(16) 56 . . 35_455 ?
C7 C8 C9 C8 -178.1(7) . . . 120 ?
C7 C8 C10 C11 179.0(8) . . . . ?
C16 C15 C14 C13 174.0(9) . . . . ?
C16 C15 C14 C21 -1.0(13) . . . . ?
C15 C16 C17 O8L -4.8(13) . . . . ?
C15 C16 C17 O9L 175.8(9) . . . . ?
C15 C16 C18 C19 -2.1(13) . . . . ?
C15 C14 C21 C19 2.4(12) . . . . ?
C4 C5 C6 O2L 2.2(9) . . . . ?
C4 C5 C6 O3L -172.7(8) . . . . ?
C4 C5 C3 C2 1.2(13) . . . . ?
C13 C14 C21 C19 -172.9(7) . . . . ?
C23 C24 C23 C24 3.1(15) 78_456 . . 60_564 ?
C23 C24 C23 C22 -178.1(6) 78_456 . . . ?
C9 C8 C7 O4L -178.0(9) . . . . ?
C9 C8 C7 O5L 8.9(10) . . . . ?
C9 C8 C10 C11 -1.0(12) . . . . ?
C3 C5 C6 O2L -177.8(8) . . . . ?
C3 C5 C6 O3L 7.3(9) . . . . ?
C3 C5 C4 C5 -3.0(12) . . . 110 ?
C17 C16 C15 C14 -173.7(8) . . . . ?
C17 C16 C18 C19 172.5(8) . . . . ?
C21 C19 C18 C16 3.5(12) . . . . ?
C26 C27 C26 C25 173.1(7) 162_576 . . . ?
C26 C27 C26 C28 -8.7(15) 162_576 . . . ?
C10 C8 C7 O4L 2.0(8) . . . . ?
C10 C8 C7 O5L -171.1(8) . . . . ?
C10 C8 C9 C8 1.9(14) . . . 120 ?
C10 C11 C10 C8 0.1(17) 120 . . . ?
C18 C19 C21 C14 -3.6(11) . . . . ?
C18 C16 C15 C14 0.9(14) . . . . ?
C18 C16 C17 O8L -179.3(8) . . . . ?
C18 C16 C17 O9L 1.3(13) . . . . ?
C28 C29 C30 O16L -3.0(19) 162_576 . . 162_576 ?
C28 C29 C30 O16L 3.0(19) . . . . ?
C28 C29 C30 O16L 173.1(11) 162_576 . . . ?
C28 C29 C30 O16L -173.1(11) . . . 162_576 ?
C28 C29 C28 C26 -0.3(17) 162_576 . . . ?


#_shelx_fab_checksum                55799
_olex2_submission_special_instructions 'No special instructions were received'
# This loop has been commented by CCDC to process deposit
#loop_
#_publcif_info_cif.paper_type
# ?
#
#
#
#_publcif_funding_html
#;
#;
####################################################################### 
# 
# 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_zif8_dwp_edz
_database_code_depnum_ccdc_archive 'CCDC 2353475'
loop_
_audit_author_name
_audit_author_address
'Elke De Zitter'
;Centre national de la recherche scientifique (CNRS), Institut de Biologie Structurale (IBS)
France
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT609_zif8_dwp_edz        
;
PROBLEM: SQUEEZE or MASK Info missing, given ABIN Record           ! Check
RESPONSE: Mask information is provided in the cif file. The reason for this alert is unclear.
;
_vrf_PLAT881_zif8_dwp_edz        
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: As described in the article is this dataset is composed from many partially-recorded reflections in which the Friedel pairs were merged. Therefore, a traditional measurement of Rint/Rmerge is not possible.
;
_vrf_PLAT341_zif8_dwp_edz        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0235 Ang.
RESPONSE: As described in the article, this data is composed of partially-recorded reflections collected via serial crystallography methods. Small dissimilarities between the merged crystals can lead to a large spread on the bond precision.
;
# Added during the CSD deposition process: Monday 06 May 2024 02:25 PM
# end Validation Reply Form

_audit_creation_date             2024-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ZIF-8
_chemical_name_systematic        Zn(mim)2
_chemical_formula_moiety         'C8 H10 N4 Zn'
_chemical_formula_sum            'C8 H10 N4 Zn'
_chemical_formula_weight         227.57
_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 0.0034 0.0017 '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'
N N 0.0066 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2758 1.5072 '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           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           'I -4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, z, -y'
'x, -y, -z'
'-x, -z, y'
'-z, -y, x'
'-x, y, -z'
'z, -y, -x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, z+1/2, -y+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-x+1/2, y+1/2, -z+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   16.902
_cell_length_b                   16.902
_cell_length_c                   16.902
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4828.2
_cell_formula_units_Z            12
_cell_measurement_reflns_used    19
_cell_measurement_temperature    100
_cell_measurement_theta_max      7.647
_cell_measurement_theta_min      1.747
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_density_diffrn    0.939
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       microcrystals
_exptl_crystal_F_000             1392
_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  ?
_diffrn_reflns_av_unetI/netI     0.1242
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            431
_diffrn_reflns_point_group_measured_fraction_full 0.541
_diffrn_reflns_point_group_measured_fraction_max 0.541
_diffrn_reflns_theta_full        25.383
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         1.750
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'DECTRIS EIGER-9M'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'MD2 microdiffractometer with MK3 mini-kappa'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    
'0.010 mm x 0.005 mm (H*V, FWHM) KB focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.730
_diffrn_source                   'Synchrotron SOLEIL'
_diffrn_source_type              'U24 Undulator, PROXIMA-2 Beamline'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                361
_reflns_number_total             431
_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       ?
_computing_data_collection       MXCuBE
_computing_data_reduction        
;
CCTBX: Grosse-Kunstleve RW, Sauter NK, Moriarty NW, Adams PD: The Computational
Crystallography Toolbox: crystallographic algorithms in a reusable software
framework. J Appl Crystallogr. 2002, 35: 126-136. 10.1107/S0021889801017824.

DIALS: Waterman DG, Winter G, Parkhurst JM, Fuentes-Montero L, Hattne J,
Brewster A, Sauter NK, Evans G. CCP4 Newsletter on Protein Crystallography 49,
16-19 (2013).

cctbx.small_cell: Brewster AS, Sawaya MR, Rodriguez J, Hattne J, Echols N,
McFarlane HT, Cascio D, Adams PD, Eisenberg DS, Sauter NK. Acta Cryst. D71,
357-366 (2015). 10.1107/S1399004714026145.
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.11(10)
_refine_ls_extinction_coef       0.0038(14)
_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   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0929
_refine_ls_restrained_S_all      1.093
_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)+(0.1548P)²+5.4305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H4A(0.5) H4B(0.5) H4C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Zn1 Zn 0.750000 0.000000 0.500000 0.0906(12) Uani 1 4 d S T P . .
N1 N 0.6804(5) -0.0297(4) 0.4131(5) 0.071(2) Uani 1 1 d . . . . .
C2 C 0.6225(5) 0.0050(16) 0.3775(5) 0.080(4) Uani 1 2 d S T P . .
C3 C 0.6890(7) -0.1054(9) 0.3689(7) 0.089(3) Uani 1 1 d . . . . .
H3 H 0.726826 -0.145785 0.378554 0.107 Uiso 1 1 calc R U . . .
C4 C 0.5971(7) 0.0837(8) 0.4029(7) 0.073(4) Uani 1 2 d S T P . .
H4A H 0.603942 0.121307 0.359300 0.109 Uiso 0.5 1 calc R U P A -1
H4B H 0.629044 0.100676 0.448236 0.109 Uiso 0.5 1 calc R U P A -1
H4C H 0.541191 0.081960 0.418287 0.109 Uiso 0.5 1 calc R U P 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
Zn1 N1 1.947(9) . ?
Zn1 N1 1.947(9) 6_556 ?
Zn1 N1 1.947(9) 29_645 ?
Zn1 N1 1.947(9) 31_655 ?
N1 C2 1.290(14) . ?
N1 C3 1.487(16) . ?
C2 C4 1.46(3) . ?
C3 C3 1.38(2) 23_656 ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 111.4(3) . 31_655 ?
N1 Zn1 N1 111.4(3) 31_655 6_556 ?
N1 Zn1 N1 105.7(5) . 6_556 ?
N1 Zn1 N1 105.7(5) 31_655 29_645 ?
N1 Zn1 N1 111.4(3) . 29_645 ?
N1 Zn1 N1 111.4(3) 6_556 29_645 ?
C2 N1 Zn1 133.9(11) . . ?
C2 N1 C3 103.3(12) . . ?
C3 N1 Zn1 122.8(7) . . ?
N1 C2 N1 120(2) 23_656 . ?
N1 C2 C4 119.9(10) 23_656 . ?
N1 C2 C4 119.9(10) . . ?
N1 C3 H3 126.7 . . ?
C3 C3 N1 106.6(6) 23_656 . ?
C3 C3 H3 126.7 23_656 . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
Zn1 N1 C2 N1 179.2(5) . . . 23_656 ?
Zn1 N1 C2 C4 -1(2) . . . . ?
Zn1 N1 C3 C3 -178.7(4) . . . 23_656 ?
C2 N1 C3 C3 -1.0(10) . . . 23_656 ?
C3 N1 C2 N1 1.9(18) . . . 23_656 ?
C3 N1 C2 C4 -178.4(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zif8_sg229_unmerged_a_solventmask
_database_code_depnum_ccdc_archive 'CCDC 2353474'
loop_
_audit_author_name
_audit_author_address
'Elke De Zitter'
;Centre national de la recherche scientifique (CNRS), Institut de Biologie Structurale (IBS)
France
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_zif8_sg229_unmerged_a_solventmask 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As described in the article, the data consists of several wedges collected on several crystals, leading to a limited resolution.
;
_vrf_PLAT183_zif8_sg229_unmerged_a_solventmask 
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: As described in the article is the data collected on several micro-crystals. _cell_measurement_reflns_used is not applicable.
;
_vrf_PLAT184_zif8_sg229_unmerged_a_solventmask 
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: As described in the article is the data collected on several micro-crystals.  _cell_measurement_theta_min is not applicable.
;
_vrf_PLAT185_zif8_sg229_unmerged_a_solventmask 
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: As described in the article is the data collected on several micro-crystals. _cell_measurement_theta_max is not applicable.
;
_vrf_PLAT609_zif8_sg229_unmerged_a_solventmask 
;
PROBLEM: SQUEEZE or MASK Info missing, given ABIN Record           ! Check
RESPONSE: Mask information is provided in the cif file. The reason for this alert is unclear.
;
_vrf_PLAT341_zif8_sg229_unmerged_a_solventmask 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0155 Ang.
RESPONSE: As described in the article, the data consists of several wedges collected on several crystals. Small dissimilarities between the merged crystals can lead to a large spread on the bond precision.
;
# Added during the CSD deposition process: Monday 06 May 2024 02:11 PM
# end Validation Reply Form

_audit_creation_date             2024-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ZIF-8
_chemical_name_systematic        Zn(mim)2
_chemical_formula_moiety         'C8 H10 N4 Zn'
_chemical_formula_sum            'C8 H10 N4 Zn'
_chemical_formula_weight         227.57
_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 0.0024 0.0017 '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'
N N 0.0046 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2046 1.5012 '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           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           'I -4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   16.99(4)
_cell_length_b                   16.99(4)
_cell_length_c                   16.99(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4904(31)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       microcrystals
_exptl_crystal_F_000             1392
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.003
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17564
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        22.874
_diffrn_reflns_theta_max         22.874
_diffrn_reflns_theta_min         1.739
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.003
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'MD2 microdiffractometer with MK3 mini-kappa'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    
'0.010 mm x 0.005 mm (H*V, FWHM) KB focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7293
_diffrn_source                   'Synchrotron SOLEIL'
_diffrn_source_type              'U24 Undulator, PROXIMA-2 Beamline'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                607
_reflns_number_total             618
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       MXCuBE
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 256 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.074(17)
_refine_ls_extinction_coef       0.0016(6)
_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   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.114
_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)+(0.1026P)²+0.3696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00A(0.5) H00B(0.5) H00C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C004(H004)
3.b Idealised Me refined as rotating group:
 C005(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.000000 0.250000 0.500000 0.0905(7) Uani 1 4 d S T P . .
N002 N 0.0305(3) 0.3179(3) 0.5898(3) 0.0929(13) Uani 1 1 d . . . . .
C003 C -0.0090(8) 0.3765(3) 0.6235(3) 0.084(2) Uani 1 2 d S T P . .
C004 C 0.1020(5) 0.3146(6) 0.6297(5) 0.113(2) Uani 1 1 d . . . . .
H004 H 0.143716 0.278936 0.619210 0.136 Uiso 1 1 calc R U . . .
C005 C -0.0887(7) 0.4057(6) 0.5943(6) 0.120(4) Uani 1 2 d S T P . .
H00A H -0.106247 0.372864 0.550242 0.180 Uiso 0.5 1 calc R U P A -1
H00B H -0.083868 0.460431 0.576765 0.180 Uiso 0.5 1 calc R U P A -1
H00C H -0.127215 0.402563 0.637136 0.180 Uiso 0.5 1 calc R U P 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
Zn01 N002 1.981(7) 48 ?
Zn01 N002 1.981(7) . ?
Zn01 N002 1.981(7) 3_556 ?
Zn01 N002 1.981(7) 46_455 ?
N002 C003 1.331(9) . ?
N002 C004 1.392(10) . ?
C003 C005 1.525(18) . ?
C004 C004 1.337(16) 20_566 ?
C004 H004 0.9500 . ?
C005 H00A 0.9800 . ?
C005 H00B 0.9800 . ?
C005 H00C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N002 Zn01 N002 109.80(17) 48 3_556 ?
N002 Zn01 N002 108.8(3) 3_556 . ?
N002 Zn01 N002 109.80(17) 48 . ?
N002 Zn01 N002 108.8(3) 48 46_455 ?
N002 Zn01 N002 109.80(17) 3_556 46_455 ?
N002 Zn01 N002 109.80(17) 46_455 . ?
C003 N002 Zn01 129.4(6) . . ?
C003 N002 C004 105.1(7) . . ?
C004 N002 Zn01 125.5(5) . . ?
N002 C003 N002 113.0(11) . 20_566 ?
N002 C003 C005 123.5(5) 20_566 . ?
N002 C003 C005 123.5(5) . . ?
N002 C004 H004 125.8 . . ?
C004 C004 N002 108.5(4) 20_566 . ?
C004 C004 H004 125.8 20_566 . ?
C003 C005 H00A 109.5 . . ?
C003 C005 H00B 109.5 . . ?
C003 C005 H00C 109.5 . . ?
H00A C005 H00B 109.5 . . ?
H00A C005 H00C 109.5 . . ?
H00B C005 H00C 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
Zn01 N002 C003 N002 -178.9(3) . . . 20_566 ?
Zn01 N002 C003 C005 -3.0(13) . . . . ?
Zn01 N002 C004 C004 178.6(3) . . . 20_566 ?
C003 N002 C004 C004 0.5(6) . . . 20_566 ?
C004 N002 C003 N002 -0.9(11) . . . 20_566 ?
C004 N002 C003 C005 175.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mil100_suna20_4_unity_3cycles_xdsconv_a_solventmask
_database_code_depnum_ccdc_archive 'CCDC 2353477'
loop_
_audit_author_name
_audit_author_address
'Elke De Zitter'
;Centre national de la recherche scientifique (CNRS), Institut de Biologie Structurale (IBS)
France
;

_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2022-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MIL100(Fe)
_chemical_formula_moiety         'C25.5 H12.5 Fe4.25 O22.667'
_chemical_formula_sum            'C25.50 H12.50 Fe4.25 O22.67'
_chemical_formula_weight         918.88
_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 0.0024 0.0017 '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 0.3051 0.8883 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0086 0.0064 '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           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   73.09(18)
_cell_length_b                   73.09(14)
_cell_length_c                   73.09(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     390458(2885)
_cell_formula_units_Z            192
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       microcrystals
_exptl_crystal_F_000             87808
_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  0.1161
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12623
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.351
_diffrn_reflns_theta_max         19.351
_diffrn_reflns_theta_min         0.495
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'pixel array detector'
_diffrn_detector_area_resol_mean 0.075
_diffrn_detector_type            'DECTRIS EIGER-9M'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'MD2 microdiffractometer with MK3 mini-kappa'
_diffrn_measurement_method       'omega rotation shutterless scans'
_diffrn_radiation_collimation    
'0.010 mm x 0.005 mm (H*V, FWHM) KB focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72931
_diffrn_source                   'Synchrotron SOLEIL'
_diffrn_source_type              'U24 Undulator, PROXIMA-2 Beamline'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4882
_reflns_number_total             7027
_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       'CrystFEL (White, 2018)'
_computing_data_collection       MXCuBE
_computing_data_reduction        'CrystFEL (White, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0000006(3)
_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   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0952
_refine_ls_restrained_S_all      1.094
_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)+(0.1816P)²+907.4545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2744
_refine_ls_wR_factor_ref         0.2997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H4WA(0.5) H4WB(0.5) H7WA(0.5) H7WB(0.5)
3.a Rotating group:
 O3W(H3WA,H3WB), O4W(H4WA,H4WB), O7W(H7WA,H7WB)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C28(H28), C24(H24), C15(H15), C21(H21), C18(H18), C4(H4), C10(H10),
 C3(H3), C33(H33), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.375000 0.375000 0.65430(4) 0.0956(9) Uani 1 4 d S T P . .
Fe02 Fe 0.44371(2) 0.47554(2) 0.70149(2) 0.0977(6) Uani 1 1 d . . . . .
Fe03 Fe 0.41054(2) 0.51260(2) 0.61658(2) 0.0987(6) Uani 1 1 d . . . . .
Fe04 Fe 0.43306(2) 0.43306(2) 0.71437(3) 0.0977(7) Uani 1 2 d S T P . .
Fe05 Fe 0.39099(2) 0.35901(2) 0.61472(3) 0.0990(7) Uani 1 2 d S T P . .
Fe06 Fe 0.41056(2) 0.44272(3) 0.83944(2) 0.0977(7) Uani 1 2 d S T P . .
Fe07 Fe 0.42449(2) 0.500000 0.57551(2) 0.1018(7) Uani 1 2 d S T P . .
O1B O 0.40627(8) 0.500000 0.59373(8) 0.092(2) Uani 1 2 d S T P . .
O2B O 0.375000 0.375000 0.62805(16) 0.091(4) Uani 1 4 d S T P . .
O4B O 0.42133(13) 0.42133(13) 0.82867(13) 0.100(5) Uani 1 6 d S T P . .
O3B O 0.45079(8) 0.45079(8) 0.70605(13) 0.095(3) Uani 1 2 d S T P . .
O10L O 0.42053(10) 0.46741(11) 0.68812(9) 0.099(2) Uani 1 1 d . . . . .
O6W O 0.39873(8) 0.46544(12) 0.85127(8) 0.095(3) Uani 1 2 d S T P . .
O13L O 0.46494(10) 0.48631(9) 0.71632(9) 0.105(2) Uani 1 1 d . . . . .
O3W O 0.41420(9) 0.52545(8) 0.64133(8) 0.0969(19) Uani 1 1 d . . . . .
H3WA H 0.418398 0.520687 0.651924 0.145 Uiso 1 1 d R U . . .
H3WB H 0.411930 0.537288 0.644163 0.145 Uiso 1 1 d R U . . .
O4L O 0.44549(9) 0.49395(9) 0.59278(11) 0.102(2) Uani 1 1 d . . . . .
O00H O 0.43599(10) 0.50492(10) 0.61968(9) 0.100(2) Uani 1 1 d . . . . .
O8L O 0.37532(10) 0.40221(10) 0.65662(10) 0.106(2) Uani 1 1 d . . . . .
O1L O 0.40166(9) 0.62098(10) 0.59914(9) 0.098(2) Uani 1 1 d . . . . .
O11L O 0.45592(9) 0.47753(9) 0.67721(10) 0.100(2) Uani 1 1 d . . . . .
O12L O 0.42908(10) 0.47804(11) 0.72438(10) 0.106(2) Uani 1 1 d . . . . .
O7L O 0.36495(11) 0.41308(9) 0.63031(11) 0.102(2) Uani 1 1 d . . . . .
O2L O 0.42740(9) 0.52831(10) 0.57706(10) 0.102(2) Uani 1 1 d . . . . .
O6L O 0.38049(10) 0.47745(10) 0.61445(10) 0.106(2) Uani 1 1 d . . . . .
O4W O 0.41437(9) 0.41437(9) 0.72347(13) 0.099(3) Uani 1 2 d S T P . .
H4WA H 0.403677 0.415497 0.734396 0.149 Uiso 0.5 1 d R U P . .
H4WB H 0.411846 0.399793 0.719274 0.149 Uiso 0.5 1 d R U P . .
O2W O 0.43528(8) 0.50172(8) 0.69664(8) 0.0980(18) Uani 1 1 d . . . . .
O5L O 0.40285(11) 0.49022(11) 0.63103(9) 0.111(2) Uani 1 1 d . . . . .
O5W O 0.40781(8) 0.34219(8) 0.60078(12) 0.102(3) Uani 1 2 d S T P . .
O7W O 0.44407(8) 0.500000 0.55593(8) 0.110(3) Uani 1 2 d S T P . .
H7WA H 0.456957 0.492419 0.554920 0.165 Uiso 0.5 1 d R U P . .
H7WB H 0.444857 0.507631 0.543020 0.165 Uiso 0.5 1 d R U P . .
O15L O 0.40705(10) 0.45567(9) 0.81589(10) 0.107(2) Uani 1 1 d . . . . .
O3L O 0.41694(10) 0.53617(9) 0.60485(11) 0.104(2) Uani 1 1 d . . . . .
O16L O 0.38488(9) 0.43343(10) 0.83817(10) 0.108(2) Uani 1 1 d . . . . .
O1W O 0.375000 0.375000 0.68292(16) 0.103(4) Uani 1 4 d S T P . .
O14L O 0.42268(10) 0.44966(12) 0.73267(10) 0.115(2) Uani 1 1 d . . . . .
O9L O 0.41361(10) 0.43970(12) 0.69722(11) 0.121(3) Uani 1 1 d . . . . .
C13 C 0.39034(19) 0.47817(14) 0.62802(19) 0.103(3) Uani 1 1 d . . . . .
C22 C 0.47978(15) 0.47978(15) 0.7228(2) 0.092(4) Uani 1 2 d S T P . .
C7 C 0.44627(16) 0.49474(17) 0.6104(2) 0.108(4) Uani 1 1 d . . . . .
C31 C 0.3771(3) 0.41954(17) 0.83046(17) 0.106(5) Uani 1 2 d S T P . .
C23 C 0.48761(13) 0.48761(13) 0.73900(19) 0.095(4) Uani 1 2 d S T P . .
C26 C 0.41853(13) 0.47244(16) 0.75399(16) 0.097(3) Uani 1 1 d . . . . .
C20 C 0.41229(15) 0.4528(2) 0.68635(17) 0.108(4) Uani 1 1 d . . . . .
C30 C 0.4077(2) 0.45067(19) 0.79933(19) 0.112(5) Uani 1 2 d S T P . .
C1 C 0.4052(2) 0.60441(17) 0.60441(17) 0.108(5) Uani 1 2 d S T P . .
C6 C 0.42158(16) 0.54001(17) 0.5893(2) 0.106(3) Uani 1 1 d . . . . .
C12 C 0.46771(14) 0.46771(14) 0.6694(2) 0.107(5) Uani 1 2 d S T P . .
C8 C 0.45900(15) 0.48261(14) 0.61972(16) 0.096(3) Uani 1 1 d . . . . .
C25 C 0.42359(15) 0.4670(2) 0.7359(2) 0.116(4) Uani 1 1 d . . . . .
C17 C 0.37303(16) 0.41489(16) 0.6447(2) 0.104(3) Uani 1 1 d . . . . .
C9 C 0.47074(13) 0.47074(13) 0.6107(2) 0.104(4) Uani 1 2 d S T P . .
H9 H 0.470642 0.470642 0.597654 0.125 Uiso 1 2 calc R U P . .
C2 C 0.4120(2) 0.59094(18) 0.59094(18) 0.110(5) Uani 1 2 d S T P . .
C11 C 0.46965(12) 0.46965(12) 0.6487(2) 0.094(4) Uani 1 2 d S T P . .
C14 C 0.39018(14) 0.46366(19) 0.64119(18) 0.111(4) Uani 1 1 d . . . . .
C19 C 0.40072(17) 0.45122(19) 0.67032(19) 0.113(4) Uani 1 1 d . . . . .
C32 C 0.3598(2) 0.41305(13) 0.83695(13) 0.098(4) Uani 1 2 d S T P . .
C16 C 0.38157(16) 0.43261(18) 0.65037(18) 0.107(3) Uani 1 1 d . . . . .
C29 C 0.4100(2) 0.46498(15) 0.78502(15) 0.101(4) Uani 1 2 d S T P . .
C5 C 0.42040(15) 0.55905(18) 0.58368(15) 0.110(3) Uani 1 1 d . . . . .
C28 C 0.41342(14) 0.45944(16) 0.76720(16) 0.105(3) Uani 1 1 d . . . . .
H28 H 0.412309 0.446903 0.763936 0.126 Uiso 1 1 calc R U . . .
C24 C 0.50412(14) 0.47959(19) 0.74588(14) 0.099(4) Uani 1 2 d S T P . .
H24 H 0.510061 0.469676 0.739939 0.119 Uiso 1 2 calc R U P . .
C15 C 0.38070(14) 0.44690(19) 0.63794(14) 0.101(3) Uani 1 1 d . . . . .
H15 H 0.373677 0.445514 0.627084 0.121 Uiso 1 1 calc R U . . .
C21 C 0.39950(15) 0.46544(17) 0.65784(18) 0.105(3) Uani 1 1 d . . . . .
H21 H 0.405180 0.476783 0.660670 0.126 Uiso 1 1 calc R U . . .
C18 C 0.39144(15) 0.43515(17) 0.66672(17) 0.107(3) Uani 1 1 d . . . . .
H18 H 0.391718 0.425573 0.675506 0.129 Uiso 1 1 calc R U . . .
C4 C 0.42259(17) 0.56463(15) 0.56463(15) 0.098(4) Uani 1 2 d S T P . .
H4 H 0.425502 0.555670 0.555669 0.118 Uiso 1 2 calc R U P . .
C10 C 0.45840(15) 0.48219(14) 0.63867(18) 0.111(3) Uani 1 1 d . . . . .
H10 H 0.450480 0.490263 0.645071 0.133 Uiso 1 1 calc R U . . .
C3 C 0.41426(13) 0.57257(16) 0.59617(16) 0.105(3) Uani 1 1 d . . . . .
H3 H 0.411610 0.569114 0.608412 0.126 Uiso 1 1 calc R U . . .
C33 C 0.35293(16) 0.39707(16) 0.8284(2) 0.118(5) Uani 1 2 d S T P . .
H33 H 0.358434 0.391567 0.817970 0.141 Uiso 1 2 calc R U P . .
C27 C 0.4212(2) 0.49059(17) 0.75941(17) 0.113(5) Uani 1 2 d S T P . .
H27 H 0.424866 0.499403 0.750596 0.136 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O2B 1.919(13) . ?
Fe01 O8L 1.996(8) 26_554 ?
Fe01 O8L 1.996(9) 110 ?
Fe01 O8L 1.996(8) . ?
Fe01 O8L 1.996(9) 157_665 ?
Fe01 O1W 2.092(13) . ?
Fe02 O3B 1.911(6) . ?
Fe02 O10L 2.044(9) . ?
Fe02 O13L 2.050(9) . ?
Fe02 O11L 1.992(9) . ?
Fe02 O12L 1.994(9) . ?
Fe02 O2W 2.041(7) . ?
Fe03 O1B 1.932(6) . ?
Fe03 O3W 2.056(8) . ?
Fe03 O00H 1.957(9) . ?
Fe03 O6L 1.977(9) 24_666 ?
Fe03 O5L 2.027(9) . ?
Fe03 O3L 1.980(8) . ?
Fe04 O3B 1.931(10) . ?
Fe04 O4W 2.043(10) . ?
Fe04 O14L 1.959(9) . ?
Fe04 O14L 1.958(9) 110 ?
Fe04 O9L 1.956(9) 110 ?
Fe04 O9L 1.956(9) . ?
Fe05 O2B 1.918(8) . ?
Fe05 O1L 2.023(9) 156_556 ?
Fe05 O1L 2.023(8) 24_666 ?
Fe05 O7L 2.023(9) 26_554 ?
Fe05 O7L 2.023(9) 110 ?
Fe05 O5W 2.016(10) . ?
Fe06 O4B 1.919(5) . ?
Fe06 O6W 2.062(10) . ?
Fe06 O15L 1.981(9) . ?
Fe06 O15L 1.982(9) 190_657 ?
Fe06 O16L 1.998(9) . ?
Fe06 O16L 1.998(9) 190_657 ?
Fe07 O1B 1.883(10) . ?
Fe07 O4L 2.036(9) . ?
Fe07 O4L 2.036(9) 24_666 ?
Fe07 O2L 2.083(8) 24_666 ?
Fe07 O2L 2.083(8) . ?
Fe07 O7W 2.024(10) . ?
O10L C20 1.231(13) . ?
O13L C22 1.276(10) . ?
O3W H3WA 0.9024 . ?
O3W H3WB 0.9051 . ?
O4L C7 1.287(14) . ?
O00H C7 1.258(15) . ?
O8L C17 1.284(14) . ?
O1L C1 1.296(10) . ?
O11L C12 1.258(8) . ?
O12L C25 1.235(14) . ?
O7L C17 1.212(14) . ?
O2L C6 1.308(14) . ?
O6L C13 1.227(14) . ?
O4W H4WA 1.1205 . ?
O4W H4WB 1.1241 . ?
O5L C13 1.289(13) . ?
O7W H7WA 1.0955 . ?
O7W H7WB 1.0978 . ?
O15L C30 1.265(10) . ?
O3L C6 1.221(14) . ?
O16L C31 1.293(11) . ?
O14L C25 1.294(13) . ?
O9L C20 1.250(14) . ?
C13 C14 1.432(16) . ?
C22 C23 1.435(19) . ?
C7 C8 1.456(15) . ?
C31 C32 1.43(2) . ?
C23 C24 1.433(10) 83_456 ?
C23 C24 1.433(11) . ?
C26 C25 1.426(16) . ?
C26 C28 1.405(15) . ?
C26 C27 1.398(14) . ?
C20 C19 1.450(16) . ?
C30 C29 1.49(2) . ?
C1 C2 1.48(2) . ?
C6 C5 1.453(15) . ?
C12 C11 1.53(2) . ?
C8 C9 1.389(13) . ?
C8 C10 1.386(15) . ?
C17 C16 1.497(16) . ?
C9 H9 0.9500 . ?
C2 C3 1.406(13) 115 ?
C2 C3 1.406(13) . ?
C11 C10 1.431(13) . ?
C11 C10 1.431(13) 110 ?
C14 C15 1.428(15) . ?
C14 C21 1.401(15) . ?
C19 C21 1.386(15) . ?
C19 C18 1.382(14) . ?
C32 C33 1.418(11) 12_565 ?
C32 C33 1.418(11) . ?
C16 C15 1.386(14) . ?
C16 C18 1.408(15) . ?
C29 C28 1.387(12) . ?
C29 C28 1.387(12) 162_576 ?
C5 C4 1.460(13) . ?
C5 C3 1.418(15) . ?
C28 H28 0.9500 . ?
C24 H24 0.9500 . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C33 H33 0.9500 . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2B Fe01 O8L 94.9(2) . 110 ?
O2B Fe01 O8L 94.9(2) . . ?
O2B Fe01 O8L 94.9(2) . 26_554 ?
O2B Fe01 O8L 94.9(2) . 157_665 ?
O2B Fe01 O1W 180.0 . . ?
O8L Fe01 O8L 88.2(4) 26_554 157_665 ?
O8L Fe01 O8L 88.2(4) 110 . ?
O8L Fe01 O8L 170.3(5) 110 157_665 ?
O8L Fe01 O8L 90.9(4) 157_665 . ?
O8L Fe01 O8L 90.9(4) 110 26_554 ?
O8L Fe01 O8L 170.3(5) 26_554 . ?
O8L Fe01 O1W 85.1(2) 110 . ?
O8L Fe01 O1W 85.1(2) 26_554 . ?
O8L Fe01 O1W 85.1(2) . . ?
O8L Fe01 O1W 85.1(2) 157_665 . ?
O3B Fe02 O10L 91.9(3) . . ?
O3B Fe02 O13L 93.8(3) . . ?
O3B Fe02 O11L 95.9(3) . . ?
O3B Fe02 O12L 94.9(3) . . ?
O3B Fe02 O2W 178.1(3) . . ?
O10L Fe02 O13L 172.6(3) . . ?
O11L Fe02 O10L 88.1(3) . . ?
O11L Fe02 O13L 96.0(3) . . ?
O11L Fe02 O12L 168.9(3) . . ?
O11L Fe02 O2W 85.0(3) . . ?
O12L Fe02 O10L 89.0(3) . . ?
O12L Fe02 O13L 85.8(3) . . ?
O12L Fe02 O2W 84.1(3) . . ?
O2W Fe02 O10L 86.5(3) . . ?
O2W Fe02 O13L 87.7(3) . . ?
O1B Fe03 O3W 177.7(3) . . ?
O1B Fe03 O00H 96.7(3) . . ?
O1B Fe03 O6L 96.9(3) . 24_666 ?
O1B Fe03 O5L 91.2(3) . . ?
O1B Fe03 O3L 94.5(3) . . ?
O00H Fe03 O3W 84.6(3) . . ?
O00H Fe03 O6L 166.2(3) . 24_666 ?
O00H Fe03 O5L 88.4(3) . . ?
O00H Fe03 O3L 94.3(3) . . ?
O6L Fe03 O3W 81.8(3) 24_666 . ?
O6L Fe03 O5L 89.1(3) 24_666 . ?
O6L Fe03 O3L 86.9(3) 24_666 . ?
O5L Fe03 O3W 86.9(3) . . ?
O3L Fe03 O3W 87.3(3) . . ?
O3L Fe03 O5L 173.3(3) . . ?
O3B Fe04 O4W 179.4(4) . . ?
O3B Fe04 O14L 93.4(3) . . ?
O3B Fe04 O14L 93.4(3) . 110 ?
O3B Fe04 O9L 96.9(3) . 110 ?
O3B Fe04 O9L 96.9(3) . . ?
O14L Fe04 O4W 86.2(3) 110 . ?
O14L Fe04 O4W 86.2(3) . . ?
O14L Fe04 O14L 90.8(5) 110 . ?
O9L Fe04 O4W 83.6(3) 110 . ?
O9L Fe04 O4W 83.6(3) . . ?
O9L Fe04 O14L 169.6(4) . 110 ?
O9L Fe04 O14L 90.1(3) . . ?
O9L Fe04 O14L 169.6(4) 110 . ?
O9L Fe04 O14L 90.1(3) 110 110 ?
O9L Fe04 O9L 87.1(5) 110 . ?
O2B Fe05 O1L 94.5(3) . 24_666 ?
O2B Fe05 O1L 94.5(3) . 156_556 ?
O2B Fe05 O7L 94.0(3) . 26_554 ?
O2B Fe05 O7L 94.0(3) . 110 ?
O2B Fe05 O5W 179.8(5) . . ?
O1L Fe05 O1L 99.5(4) 24_666 156_556 ?
O1L Fe05 O7L 170.6(3) 156_556 110 ?
O1L Fe05 O7L 83.9(3) 24_666 110 ?
O1L Fe05 O7L 170.6(3) 24_666 26_554 ?
O1L Fe05 O7L 83.9(3) 156_556 26_554 ?
O7L Fe05 O7L 91.4(4) 110 26_554 ?
O5W Fe05 O1L 85.6(3) . 156_556 ?
O5W Fe05 O1L 85.6(3) . 24_666 ?
O5W Fe05 O7L 85.9(3) . 110 ?
O5W Fe05 O7L 85.9(3) . 26_554 ?
O4B Fe06 O6W 179.1(6) . . ?
O4B Fe06 O15L 94.9(4) . 190_657 ?
O4B Fe06 O15L 94.9(4) . . ?
O4B Fe06 O16L 95.1(4) . 190_657 ?
O4B Fe06 O16L 95.1(4) . . ?
O15L Fe06 O6W 85.7(3) 190_657 . ?
O15L Fe06 O6W 85.7(3) . . ?
O15L Fe06 O15L 89.8(4) . 190_657 ?
O15L Fe06 O16L 169.9(3) 190_657 . ?
O15L Fe06 O16L 90.0(3) . . ?
O15L Fe06 O16L 169.9(3) . 190_657 ?
O15L Fe06 O16L 90.0(3) 190_657 190_657 ?
O16L Fe06 O6W 84.2(3) . . ?
O16L Fe06 O6W 84.2(3) 190_657 . ?
O16L Fe06 O16L 88.4(4) 190_657 . ?
O1B Fe07 O4L 95.4(2) . . ?
O1B Fe07 O4L 95.4(2) . 24_666 ?
O1B Fe07 O2L 91.9(2) . 24_666 ?
O1B Fe07 O2L 91.9(2) . . ?
O1B Fe07 O7W 180.0(3) . . ?
O4L Fe07 O4L 169.1(5) 24_666 . ?
O4L Fe07 O2L 83.6(3) . 24_666 ?
O4L Fe07 O2L 96.0(3) . . ?
O4L Fe07 O2L 96.0(3) 24_666 24_666 ?
O4L Fe07 O2L 83.6(3) 24_666 . ?
O2L Fe07 O2L 176.1(4) . 24_666 ?
O7W Fe07 O4L 84.6(2) . . ?
O7W Fe07 O4L 84.6(2) . 24_666 ?
O7W Fe07 O2L 88.1(2) . 24_666 ?
O7W Fe07 O2L 88.1(2) . . ?
Fe03 O1B Fe03 120.4(4) 24_666 . ?
Fe07 O1B Fe03 119.8(2) . 24_666 ?
Fe07 O1B Fe03 119.8(2) . . ?
Fe05 O2B Fe01 120.5(3) . . ?
Fe05 O2B Fe01 120.5(3) 26_554 . ?
Fe05 O2B Fe05 118.9(6) 26_554 . ?
Fe06 O4B Fe06 119.999(19) 83_456 32_645 ?
Fe06 O4B Fe06 119.999(11) 83_456 . ?
Fe06 O4B Fe06 119.999(9) . 32_645 ?
Fe02 O3B Fe02 118.8(4) . 110 ?
Fe02 O3B Fe04 120.6(2) . . ?
Fe02 O3B Fe04 120.6(2) 110 . ?
C20 O10L Fe02 135.0(8) . . ?
C22 O13L Fe02 134.1(9) . . ?
Fe03 O3W H3WA 128.5 . . ?
Fe03 O3W H3WB 127.9 . . ?
H3WA O3W H3WB 103.6 . . ?
C7 O4L Fe07 130.0(7) . . ?
C7 O00H Fe03 132.4(7) . . ?
C17 O8L Fe01 131.3(8) . . ?
C1 O1L Fe05 133.3(8) . 150_665 ?
C12 O11L Fe02 132.0(8) . . ?
C25 O12L Fe02 133.6(8) . . ?
C17 O7L Fe05 132.8(7) . 26_554 ?
C6 O2L Fe07 130.8(7) . . ?
C13 O6L Fe03 131.8(7) . 24_666 ?
Fe04 O4W H4WA 130.5 . . ?
Fe04 O4W H4WB 130.9 . . ?
H4WA O4W H4WB 98.6 . . ?
C13 O5L Fe03 131.3(8) . . ?
Fe07 O7W H7WA 131.0 . . ?
Fe07 O7W H7WB 130.2 . . ?
H7WA O7W H7WB 98.8 . . ?
C30 O15L Fe06 133.5(10) . . ?
C6 O3L Fe03 132.0(8) . . ?
C31 O16L Fe06 134.5(9) . . ?
C25 O14L Fe04 135.6(8) . . ?
C20 O9L Fe04 130.9(7) . . ?
O6L C13 O5L 125.7(10) . . ?
O6L C13 C14 120.4(11) . . ?
O5L C13 C14 113.4(12) . . ?
O13L C22 O13L 119.9(15) 110 . ?
O13L C22 C23 119.7(8) . . ?
O13L C22 C23 119.7(8) 110 . ?
O4L C7 C8 118.1(13) . . ?
O00H C7 O4L 122.7(10) . . ?
O00H C7 C8 119.1(12) . . ?
O16L C31 O16L 119.3(17) . 162_576 ?
O16L C31 C32 120.3(8) . . ?
O16L C31 C32 120.3(8) 162_576 . ?
C24 C23 C22 117.6(8) 83_456 . ?
C24 C23 C22 117.6(8) . . ?
C24 C23 C24 124.5(15) 83_456 . ?
C28 C26 C25 121.1(11) . . ?
C27 C26 C25 119.3(12) . . ?
C27 C26 C28 118.9(11) . . ?
O10L C20 O9L 124.1(11) . . ?
O10L C20 C19 116.1(13) . . ?
O9L C20 C19 119.8(12) . . ?
O15L C30 O15L 123.4(17) 162_576 . ?
O15L C30 C29 118.3(8) . . ?
O15L C30 C29 118.3(8) 162_576 . ?
O1L C1 O1L 121.1(15) . 115 ?
O1L C1 C2 119.4(7) . . ?
O1L C1 C2 119.4(7) 115 . ?
O2L C6 C5 117.0(12) . . ?
O3L C6 O2L 125.2(11) . . ?
O3L C6 C5 117.8(12) . . ?
O11L C12 O11L 125.1(14) . 110 ?
O11L C12 C11 117.4(7) . . ?
O11L C12 C11 117.4(7) 110 . ?
C9 C8 C7 123.4(12) . . ?
C10 C8 C7 117.6(11) . . ?
C10 C8 C9 118.8(11) . . ?
O12L C25 O14L 122.0(13) . . ?
O12L C25 C26 122.5(12) . . ?
O14L C25 C26 115.5(13) . . ?
O8L C17 C16 112.4(13) . . ?
O7L C17 O8L 125.0(11) . . ?
O7L C17 C16 122.6(12) . . ?
C8 C9 C8 123.0(15) . 110 ?
C8 C9 H9 118.5 . . ?
C8 C9 H9 118.5 110 . ?
C3 C2 C1 119.7(8) . . ?
C3 C2 C1 119.7(8) 115 . ?
C3 C2 C3 120.3(16) 115 . ?
C10 C11 C12 120.7(7) 110 . ?
C10 C11 C12 120.8(7) . . ?
C10 C11 C10 118.4(15) . 110 ?
C15 C14 C13 121.8(12) . . ?
C21 C14 C13 120.7(13) . . ?
C21 C14 C15 117.4(11) . . ?
C21 C19 C20 120.6(13) . . ?
C18 C19 C20 120.6(14) . . ?
C18 C19 C21 118.7(12) . . ?
C33 C32 C31 116.2(8) . . ?
C33 C32 C31 116.2(8) 12_565 . ?
C33 C32 C33 126.9(16) . 12_565 ?
C15 C16 C17 116.8(13) . . ?
C15 C16 C18 118.8(11) . . ?
C18 C16 C17 124.3(13) . . ?
C28 C29 C30 118.3(7) 162_576 . ?
C28 C29 C30 118.3(7) . . ?
C28 C29 C28 121.1(14) . 162_576 ?
C6 C5 C4 122.0(12) . . ?
C3 C5 C6 120.3(11) . . ?
C3 C5 C4 117.0(12) . . ?
C26 C28 H28 120.1 . . ?
C29 C28 C26 119.7(11) . . ?
C29 C28 H28 120.1 . . ?
C23 C24 C23 115.1(16) . 32_645 ?
C23 C24 H24 122.4 . . ?
C23 C24 H24 122.4 32_645 . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(11) . . ?
C16 C15 H15 119.5 . . ?
C14 C21 H21 118.9 . . ?
C19 C21 C14 122.2(12) . . ?
C19 C21 H21 118.9 . . ?
C19 C18 C16 121.7(12) . . ?
C19 C18 H18 119.2 . . ?
C16 C18 H18 119.2 . . ?
C5 C4 C5 121.4(15) 115 . ?
C5 C4 H4 119.3 . . ?
C5 C4 H4 119.3 115 . ?
C8 C10 C11 120.4(11) . . ?
C8 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C2 C3 C5 121.9(13) . . ?
C2 C3 H3 119.0 . . ?
C5 C3 H3 119.0 . . ?
C32 C33 C32 113.1(16) . 6_456 ?
C32 C33 H33 123.5 6_456 . ?
C32 C33 H33 123.5 . . ?
C26 C27 C26 121.2(16) 162_576 . ?
C26 C27 H27 119.4 162_576 . ?
C26 C27 H27 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 O8L C17 O7L 23.0(16) . . . . ?
Fe01 O8L C17 C16 -156.9(7) . . . . ?
Fe02 O10L C20 O9L 22.4(19) . . . . ?
Fe02 O10L C20 C19 -156.5(8) . . . . ?
Fe02 O13L C22 O13L 20(2) . . . 110 ?
Fe02 O13L C22 C23 -151.2(9) . . . . ?
Fe02 O11L C12 O11L -16(2) . . . 110 ?
Fe02 O11L C12 C11 161.0(8) . . . . ?
Fe02 O12L C25 O14L -18.4(18) . . . . ?
Fe02 O12L C25 C26 159.0(8) . . . . ?
Fe03 O00H C7 O4L 34.8(15) . . . . ?
Fe03 O00H C7 C8 -142.1(8) . . . . ?
Fe03 O6L C13 O5L 22.1(17) 24_666 . . . ?
Fe03 O6L C13 C14 -149.9(9) 24_666 . . . ?
Fe03 O5L C13 O6L 3.5(17) . . . . ?
Fe03 O5L C13 C14 176.0(7) . . . . ?
Fe03 O3L C6 O2L -16.1(17) . . . . ?
Fe03 O3L C6 C5 163.1(7) . . . . ?
Fe04 O14L C25 O12L 16.7(18) . . . . ?
Fe04 O14L C25 C26 -160.8(8) . . . . ?
Fe04 O9L C20 O10L -23.5(19) . . . . ?
Fe04 O9L C20 C19 155.3(8) . . . . ?
Fe05 O1L C1 O1L -19(2) 150_665 . . 115 ?
Fe05 O1L C1 C2 156.5(9) 150_665 . . . ?
Fe05 O7L C17 O8L -22.5(17) 26_554 . . . ?
Fe05 O7L C17 C16 157.4(7) 26_554 . . . ?
Fe06 O15L C30 O15L 17(2) . . . 162_576 ?
Fe06 O15L C30 C29 -161.5(9) . . . . ?
Fe06 O16L C31 O16L -23(2) . . . 162_576 ?
Fe06 O16L C31 C32 158.5(10) . . . . ?
Fe07 O4L C7 O00H -23.7(15) . . . . ?
Fe07 O4L C7 C8 153.1(7) . . . . ?
Fe07 O2L C6 O3L 19.4(16) . . . . ?
Fe07 O2L C6 C5 -159.9(7) . . . . ?
O10L C20 C19 C21 0.8(16) . . . . ?
O10L C20 C19 C18 177.5(10) . . . . ?
O13L C22 C23 C24 -179.0(12) 110 . . 83_456 ?
O13L C22 C23 C24 8(2) 110 . . . ?
O13L C22 C23 C24 -8(2) . . . 83_456 ?
O13L C22 C23 C24 179.0(12) . . . . ?
O4L Fe07 O1B Fe03 45.93(19) 24_666 . . 24_666 ?
O4L Fe07 O1B Fe03 -134.07(19) . . . 24_666 ?
O4L Fe07 O1B Fe03 -134.08(19) 24_666 . . . ?
O4L Fe07 O1B Fe03 45.92(19) . . . . ?
O4L C7 C8 C9 2.3(16) . . . . ?
O4L C7 C8 C10 -173.5(9) . . . . ?
O00H C7 C8 C9 179.3(11) . . . . ?
O00H C7 C8 C10 3.5(15) . . . . ?
O8L C17 C16 C15 176.6(9) . . . . ?
O8L C17 C16 C18 1.5(15) . . . . ?
O1L C1 C2 C3 -174.4(12) . . . . ?
O1L C1 C2 C3 1(2) 115 . . . ?
O1L C1 C2 C3 -1(2) . . . 115 ?
O1L C1 C2 C3 174.4(12) 115 . . 115 ?
O11L C12 C11 C10 -0.1(19) . . . . ?
O11L C12 C11 C10 177.3(12) 110 . . . ?
O11L C12 C11 C10 -177.3(12) . . . 110 ?
O11L C12 C11 C10 0.1(19) 110 . . 110 ?
O7L C17 C16 C15 -3.3(15) . . . . ?
O7L C17 C16 C18 -178.4(11) . . . . ?
O2L Fe07 O1B Fe03 -50.32(19) . . . . ?
O2L Fe07 O1B Fe03 129.69(19) . . . 24_666 ?
O2L Fe07 O1B Fe03 -50.31(19) 24_666 . . 24_666 ?
O2L Fe07 O1B Fe03 129.67(19) 24_666 . . . ?
O2L C6 C5 C4 10.0(16) . . . . ?
O2L C6 C5 C3 -179.8(9) . . . . ?
O6L C13 C14 C15 8.7(18) . . . . ?
O6L C13 C14 C21 -171.5(10) . . . . ?
O5L C13 C14 C15 -164.2(10) . . . . ?
O5L C13 C14 C21 15.6(16) . . . . ?
O15L C30 C29 C28 170.8(12) . . . . ?
O15L C30 C29 C28 8(2) . . . 162_576 ?
O15L C30 C29 C28 -8(2) 162_576 . . . ?
O15L C30 C29 C28 -170.8(12) 162_576 . . 162_576 ?
O3L C6 C5 C4 -169.3(11) . . . . ?
O3L C6 C5 C3 0.8(16) . . . . ?
O16L C31 C32 C33 5(2) 162_576 . . . ?
O16L C31 C32 C33 -5(2) . . . 12_565 ?
O16L C31 C32 C33 -176.2(14) . . . . ?
O16L C31 C32 C33 176.2(14) 162_576 . . 12_565 ?
O9L C20 C19 C21 -178.1(10) . . . . ?
O9L C20 C19 C18 -1.4(17) . . . . ?
C13 C14 C15 C16 176.2(10) . . . . ?
C13 C14 C21 C19 -175.4(10) . . . . ?
C22 C23 C24 C23 -178.2(8) . . . 32_645 ?
C7 C8 C9 C8 -178.9(8) . . . 110 ?
C7 C8 C10 C11 175.7(10) . . . . ?
C31 C32 C33 C32 172.8(10) . . . 6_456 ?
C20 C19 C21 C14 172.5(10) . . . . ?
C20 C19 C18 C16 -173.7(10) . . . . ?
C30 C29 C28 C26 -169.8(11) . . . . ?
C1 C2 C3 C5 178.8(11) . . . . ?
C6 C5 C4 C5 176.7(8) . . . 115 ?
C6 C5 C3 C2 -176.4(11) . . . . ?
C12 C11 C10 C8 -173.8(11) . . . . ?
C25 C26 C28 C29 174.8(11) . . . . ?
C25 C26 C27 C26 -172.2(9) . . . 162_576 ?
C17 C16 C15 C14 -172.9(9) . . . . ?
C17 C16 C18 C19 172.7(10) . . . . ?
C9 C8 C10 C11 -0.3(17) . . . . ?
C28 C26 C25 O12L -176.0(10) . . . . ?
C28 C26 C25 O14L 1.6(15) . . . . ?
C28 C26 C27 C26 -1(2) . . . 162_576 ?
C28 C29 C28 C26 -7(2) 162_576 . . . ?
C24 C23 C24 C23 9(3) 83_456 . . 32_645 ?
C15 C14 C21 C19 4.4(16) . . . . ?
C15 C16 C18 C19 -2.3(17) . . . . ?
C21 C14 C15 C16 -3.5(16) . . . . ?
C21 C19 C18 C16 3.1(17) . . . . ?
C18 C19 C21 C14 -4.2(17) . . . . ?
C18 C16 C15 C14 2.5(16) . . . . ?
C4 C5 C3 C2 -5.8(17) . . . . ?
C10 C8 C9 C8 -3(2) . . . 110 ?
C10 C11 C10 C8 3.5(19) 110 . . . ?
C3 C2 C3 C5 5(2) 115 . . . ?
C3 C5 C4 C5 6(2) . . . 115 ?
C33 C32 C33 C32 3(3) 12_565 . . 6_456 ?
C27 C26 C25 O12L -5.2(18) . . . . ?
C27 C26 C25 O14L 172.4(11) . . . . ?
C27 C26 C28 C29 4.0(17) . . . . ?

_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 -0.962 -0.458 -0.148 249483.8 51733.0 ?
2 0.035 0.035 0.215 88.3 10.6 ?
3 0.035 0.215 0.035 88.3 9.0 ?
4 -0.035 0.285 0.465 88.3 9.9 ?
5 -0.035 0.465 0.285 88.3 8.3 ?
6 0.035 0.535 0.715 88.3 10.6 ?
7 0.035 0.715 0.535 88.3 9.0 ?
8 -0.035 0.785 0.965 88.3 9.9 ?
9 -0.035 0.965 0.785 88.3 8.3 ?
10 0.067 0.067 0.368 78.1 0.0 ?
11 0.067 0.183 0.882 78.1 0.0 ?
12 0.067 0.382 0.683 78.1 0.0 ?
13 0.067 0.368 0.067 78.1 0.0 ?
14 0.067 0.567 0.868 78.1 0.0 ?
15 0.067 0.683 0.382 78.1 0.0 ?
16 0.067 0.882 0.183 78.1 0.0 ?
17 0.067 0.868 0.567 78.1 0.0 ?
18 0.118 0.317 0.433 78.1 0.0 ?
19 0.118 0.433 0.317 78.1 0.0 ?
20 0.118 0.817 0.933 78.1 0.0 ?
21 0.118 0.933 0.817 78.1 0.0 ?
22 0.125 0.125 0.125 96.3 0.0 ?
23 0.125 0.625 0.625 96.3 0.0 ?
24 0.132 0.317 0.817 78.1 0.0 ?
25 0.132 0.433 0.933 78.1 0.0 ?
26 0.132 0.817 0.317 78.1 0.0 ?
27 0.132 0.933 0.433 78.1 0.0 ?
28 0.183 0.067 0.882 78.1 0.0 ?
29 0.183 0.183 0.368 78.1 0.0 ?
30 0.183 0.368 0.183 78.1 0.0 ?
31 0.183 0.382 0.567 78.1 0.0 ?
32 0.183 0.567 0.382 78.1 0.0 ?
33 0.183 0.683 0.868 78.1 0.0 ?
34 0.183 0.868 0.683 78.1 0.0 ?
35 0.183 0.882 0.067 78.1 0.0 ?
36 0.215 0.035 0.035 88.3 9.9 ?
37 0.215 0.215 0.215 88.3 9.1 ?
38 0.215 0.535 0.535 88.3 9.9 ?
39 0.215 0.715 0.715 88.3 9.1 ?
40 0.285 0.285 0.785 88.3 9.9 ?
41 0.285 0.465 0.965 88.3 9.1 ?
42 0.285 0.785 0.285 88.3 9.9 ?
43 0.285 0.965 0.465 88.3 9.1 ?
44 0.317 0.132 0.817 78.1 0.0 ?
45 0.317 0.118 0.433 78.1 0.0 ?
46 0.317 0.317 0.632 78.1 0.0 ?
47 0.317 0.433 0.118 78.1 0.0 ?
48 0.317 0.632 0.317 78.1 0.0 ?
49 0.317 0.618 0.933 78.1 0.0 ?
50 0.317 0.817 0.132 78.1 0.0 ?
51 0.317 0.933 0.618 78.1 0.0 ?
52 0.368 0.067 0.067 78.1 0.0 ?
53 0.368 0.183 0.183 78.1 0.0 ?
54 0.368 0.567 0.567 78.1 0.0 ?
55 0.368 0.683 0.683 78.1 0.0 ?
56 0.375 0.375 0.875 96.3 0.0 ?
57 0.375 0.875 0.375 96.3 0.0 ?
58 0.382 0.067 0.683 78.1 0.0 ?
59 0.382 0.183 0.567 78.1 0.0 ?
60 0.382 0.567 0.183 78.1 0.0 ?
61 0.382 0.683 0.067 78.1 0.0 ?
62 0.433 0.118 0.317 78.1 0.0 ?
63 0.433 0.132 0.933 78.1 0.0 ?
64 0.433 0.317 0.118 78.1 0.0 ?
65 0.433 0.433 0.632 78.1 0.0 ?
66 0.433 0.618 0.817 78.1 0.0 ?
67 0.433 0.632 0.433 78.1 0.0 ?
68 0.433 0.817 0.618 78.1 0.0 ?
69 0.433 0.933 0.132 78.1 0.0 ?
70 0.465 0.285 0.965 88.3 9.9 ?
71 0.465 0.465 0.785 88.3 8.3 ?
72 0.465 0.785 0.465 88.3 9.9 ?
73 0.465 0.965 0.285 88.3 8.3 ?
74 0.535 0.035 0.715 88.3 10.6 ?
75 0.535 0.215 0.535 88.3 9.0 ?
76 0.535 0.535 0.215 88.3 10.6 ?
77 0.535 0.715 0.035 88.3 9.0 ?
78 0.567 0.067 0.868 78.1 0.0 ?
79 0.567 0.183 0.382 78.1 0.0 ?
80 0.567 0.382 0.183 78.1 0.0 ?
81 0.567 0.368 0.567 78.1 0.0 ?
82 0.567 0.567 0.368 78.1 0.0 ?
83 0.567 0.683 0.882 78.1 0.0 ?
84 0.567 0.882 0.683 78.1 0.0 ?
85 0.567 0.868 0.067 78.1 0.0 ?
86 0.618 0.317 0.933 78.1 0.0 ?
87 0.618 0.433 0.817 78.1 0.0 ?
88 0.618 0.817 0.433 78.1 0.0 ?
89 0.618 0.933 0.317 78.1 0.0 ?
90 0.625 0.125 0.625 96.3 0.0 ?
91 0.625 0.625 0.125 96.3 0.0 ?
92 0.632 0.317 0.317 78.1 0.0 ?
93 0.632 0.433 0.433 78.1 0.0 ?
94 0.632 0.817 0.817 78.1 0.0 ?
95 0.632 0.933 0.933 78.1 0.0 ?
96 0.683 0.067 0.382 78.1 0.0 ?
97 0.683 0.183 0.868 78.1 0.0 ?
98 0.683 0.368 0.683 78.1 0.0 ?
99 0.683 0.382 0.067 78.1 0.0 ?
100 0.683 0.567 0.882 78.1 0.0 ?
101 0.683 0.683 0.368 78.1 0.0 ?
102 0.683 0.868 0.183 78.1 0.0 ?
103 0.683 0.882 0.567 78.1 0.0 ?
104 0.715 0.035 0.535 88.3 9.9 ?
105 0.715 0.215 0.715 88.3 9.1 ?
106 0.715 0.535 0.035 88.3 9.9 ?
107 0.715 0.715 0.215 88.3 9.1 ?
108 0.785 0.285 0.285 88.3 9.9 ?
109 0.785 0.465 0.465 88.3 9.1 ?
110 0.785 0.785 0.785 88.3 9.9 ?
111 0.785 0.965 0.965 88.3 9.1 ?
112 0.817 0.132 0.317 78.1 0.0 ?
113 0.817 0.118 0.933 78.1 0.0 ?
114 0.817 0.317 0.132 78.1 0.0 ?
115 0.817 0.433 0.618 78.1 0.0 ?
116 0.817 0.632 0.817 78.1 0.0 ?
117 0.817 0.618 0.433 78.1 0.0 ?
118 0.817 0.817 0.632 78.1 0.0 ?
119 0.817 0.933 0.118 78.1 0.0 ?
120 0.868 0.067 0.567 78.1 0.0 ?
121 0.868 0.183 0.683 78.1 0.0 ?
122 0.868 0.567 0.067 78.1 0.0 ?
123 0.868 0.683 0.183 78.1 0.0 ?
124 0.875 0.375 0.375 96.3 0.0 ?
125 0.875 0.875 0.875 96.3 0.0 ?
126 0.882 0.067 0.183 78.1 0.0 ?
127 0.882 0.183 0.067 78.1 0.0 ?
128 0.882 0.567 0.683 78.1 0.0 ?
129 0.882 0.683 0.567 78.1 0.0 ?
130 0.933 0.118 0.817 78.1 0.0 ?
131 0.933 0.132 0.433 78.1 0.0 ?
132 0.933 0.317 0.618 78.1 0.0 ?
133 0.933 0.433 0.132 78.1 0.0 ?
134 0.933 0.618 0.317 78.1 0.0 ?
135 0.933 0.632 0.933 78.1 0.0 ?
136 0.933 0.817 0.118 78.1 0.0 ?
137 0.933 0.933 0.632 78.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_mil100_gt16_suna20_3_detector_432_unity_3cycles_max321290_xdsconv_a
_database_code_depnum_ccdc_archive 'CCDC 2353480'
loop_
_audit_author_name
_audit_author_address
'Elke De Zitter'
;Centre national de la recherche scientifique (CNRS), Institut de Biologie Structurale (IBS)
France
;

_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2022-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MIL100(Fe)
_chemical_formula_moiety         'C25.5 H8.5 Fe4.25 O22.667'
_chemical_formula_sum            'C25.50 H8.50 Fe4.25 O22.67'
_chemical_formula_weight         914.85
_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 0.0024 0.0017 '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 0.3051 0.8883 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0086 0.0064 '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           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   73.27(18)
_cell_length_b                   73.27(15)
_cell_length_c                   73.27(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     393349(2899)
_cell_formula_units_Z            192
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       microcrystals
_exptl_crystal_F_000             87040
_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  0.3472
_diffrn_reflns_av_unetI/netI     0.2573
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.358
_diffrn_reflns_theta_max         19.358
_diffrn_reflns_theta_min         0.494
_diffrn_ambient_temperature      100
_diffrn_detector                 'pixel array detector'
_diffrn_detector_area_resol_mean 0.075
_diffrn_detector_type            'DECTRIS EIGER-9M'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'MD2 microdiffractometer with MK3 mini-kappa'
_diffrn_measurement_method       'omega rotation shutterless scans'
_diffrn_radiation_collimation    
'0.010 mm x 0.005 mm (H*V, FWHM) KB focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72931
_diffrn_source                   'Synchrotron SOLEIL'
_diffrn_source_type              'U24 Undulator, PROXIMA-2 Beamline'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2723
_reflns_number_total             7092
_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       'CrystFEL (White, 2018)'
_computing_data_collection       MXCuBE
_computing_data_reduction        'CrystFEL (White, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0000016(4)
_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   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_gt           0.1381
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3477
_refine_ls_wR_factor_ref         0.4214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C24-C23 = C25-C24 = C26-C25 = C26-C25_$1 = C25_$1-C24_$1 = C24_$1-C23
 1.39 with sigma of 0.02
 C24-C26 = C25_$1-C23
 2.42 with sigma of 0.02
 C25-C25_$1 = C24_$1-C24
 2.42 with sigma of 0.02
 C26-C24_$1 = C23-C25
 2.42 with sigma of 0.02
 C19-C16 = C15-C21
 2.42 with sigma of 0.02
 C21-C18 = C16-C14
 2.42 with sigma of 0.02
 C22-C23 = C22-O15L
 1.39 with sigma of 0.02
 C14-C19 = C18-C15
 2.42 with sigma of 0.02
 C5-C7_$2 = C8-C6
 2.42 with sigma of 0.02
 C6_$2-C8 = C7-C5
 2.42 with sigma of 0.02
 C7_$2-C7 = C6-C6_$2
 2.42 with sigma of 0.02
 C6_$2-C5 = C7_$2-C6_$2 = C8-C7_$2 = C8-C7 = C7-C6 = C6-C5
 1.39 with sigma of 0.02
 C29-C31 = C32-C30_$1
 2.42 with sigma of 0.02
 C30_$1-C30 = C31-C31_$1
 2.42 with sigma of 0.02
 C31_$1-C30_$1 = C30_$1-C29 = C30-C29 = C31-C30 = C32-C31 = C32-C31_$1
 1.39 with sigma of 0.02
 C31_$1-C29 = C30-C32
 2.42 with sigma of 0.02
 C2_$3-C1_$3 = C2_$3-C1_$4 = C2_$4-C1_$4 = C2_$4-C1 = C2-C1 = C2-C1_$3
 1.39 with sigma of 0.02
 C1_$4-C1 = C2-C2_$3
 2.42 with sigma of 0.02
 C1_$3-C1_$4 = C2_$4-C2
 2.42 with sigma of 0.02
 C2_$3-C2_$4 = C1-C1_$3
 2.42 with sigma of 0.02
 C23-C22 \\sim C27_$1-C25_$1 \\sim C27-C25
 with sigma of 0.02
 C20-C19 \\sim C17-C16 \\sim C14-C13
 with sigma of 0.02
3. Restrained planarity
 C22, C23, C24, C25, C27, C26, C25_$1, C27_$1, C24_$1
 with sigma of 0.1
 C4, C5, C6_$2, C7_$2, C9_$2, C8, C7, C9, C6
 with sigma of 0.1
 C33_$1, C31_$1, C30_$1, C29, C28, C30, C31, C33, C32
 with sigma of 0.1
 C3_$3, C2_$3, C1_$4, C2_$4, C3_$4, C1, C2, C3, C1_$3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C27 \\sim C25 \\sim C24 \\sim C23 \\sim C22 \\sim C24 \\sim C25 \\sim C27 \\sim
C26: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C33 \\sim C31 \\sim C30 \\sim C29 \\sim C28 \\sim C30 \\sim C31 \\sim C33 \\sim
C32: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C3 \\sim C2 \\sim C1 \\sim C2 \\sim C3 \\sim C1 \\sim C2 \\sim C3 \\sim C1:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C22) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
5.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C30(H30), C18(H18), C32(H32), C1(H1), C26(H26), C15(H15), C8(H8),
 C21(H21), C24(H24), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.375000 0.375000 0.65434(8) 0.0912(17) Uani 1 4 d S T P . .
Fe02 Fe 0.30627(4) 0.27439(4) 0.70147(4) 0.0928(10) Uani 1 1 d . . . . .
Fe03 Fe 0.31698(4) 0.31698(4) 0.71433(5) 0.0943(13) Uani 1 2 d S T P . .
Fe04 Fe 0.33948(4) 0.33948(4) 0.80755(5) 0.0953(13) Uani 1 2 d S T P . .
Fe05 Fe 0.39084(4) 0.35916(4) 0.61475(6) 0.0951(13) Uani 1 2 d S T P . .
Fe06 Fe 0.26263(4) 0.36641(4) 0.58958(4) 0.1000(11) Uani 1 1 d . . . . .
Fe07 Fe 0.250000 0.32555(4) 0.57555(4) 0.0976(14) Uani 1 2 d S T P . .
O1B O 0.3280(2) 0.3280(2) 0.8280(2) 0.086(9) Uani 1 6 d S T P . .
O3B O 0.250000 0.34391(13) 0.59391(13) 0.081(5) Uani 1 2 d S T P . .
O2B O 0.29902(14) 0.29902(14) 0.7064(2) 0.080(4) Uani 1 2 d S T P . .
O14L O 0.34821(18) 0.3741(2) 0.6571(2) 0.112(6) Uani 1 1 d . . . . .
O6L O 0.29412(16) 0.27205(16) 0.67662(16) 0.091(4) Uani 1 1 d . . . . .
O5L O 0.28513(18) 0.26435(19) 0.71691(18) 0.103(4) Uani 1 1 d . . . . .
O4L O 0.32105(17) 0.27213(19) 0.72424(17) 0.097(4) Uani 1 1 d . . . . .
O1L O 0.36523(16) 0.33834(19) 0.81789(16) 0.099(4) Uani 1 1 d . . . . .
O3W O 0.33586(16) 0.33586(16) 0.7234(3) 0.107(6) Uani 1 2 d S T P . .
O8L O 0.30433(17) 0.25628(17) 0.59286(18) 0.097(4) Uani 1 1 d . . . . .
O17L O 0.27858(17) 0.32761(19) 0.57289(17) 0.100(4) Uani 1 1 d . . . . .
O4B O 0.375000 0.375000 0.6272(3) 0.090(7) Uani 1 4 d S T P . .
O10L O 0.2827(2) 0.32911(16) 0.68721(18) 0.104(4) Uani 1 1 d . . . . .
O11L O 0.25969(18) 0.3470(2) 0.63135(16) 0.108(4) Uani 1 1 d . . . . .
O13L O 0.33646(16) 0.38461(19) 0.6307(2) 0.110(4) Uani 1 1 d . . . . .
O2L O 0.3418(2) 0.31617(18) 0.7949(2) 0.124(5) Uani 1 1 d . . . . .
O12L O 0.2737(2) 0.3687(2) 0.6147(2) 0.121(6) Uani 1 1 d . . . . .
O1W O 0.375000 0.375000 0.6832(2) 0.085(7) Uani 1 4 d S T P . .
O2W O 0.31464(15) 0.24747(17) 0.69720(17) 0.104(4) Uani 1 1 d . . . . .
O7L O 0.31333(18) 0.2470(2) 0.61951(18) 0.106(5) Uani 1 1 d . . . . .
O4W O 0.35136(15) 0.35136(15) 0.7840(2) 0.108(6) Uani 1 2 d S T P . .
O16L O 0.28635(15) 0.3546(2) 0.58262(19) 0.118(5) Uani 1 1 d . . . . .
O5W O 0.40815(18) 0.34185(18) 0.6008(2) 0.114(6) Uani 1 2 d S T P . .
O3L O 0.3267(2) 0.3002(2) 0.73315(18) 0.128(6) Uani 1 1 d . . . . .
O9L O 0.3109(2) 0.33638(18) 0.6975(2) 0.117(6) Uani 1 1 d . . . . .
O7W O 0.250000 0.30469(18) 0.55469(18) 0.119(6) Uani 1 2 d S T P . .
C10 C 0.2709(3) 0.2709(3) 0.7232(5) 0.105(10) Uani 1 2 d S T P . .
C12 C 0.2459(2) 0.2712(4) 0.7459(2) 0.085(8) Uani 1 2 d S T P . .
H12 H 0.240301 0.281493 0.740302 0.102 Uiso 1 2 calc R U P . .
C19 C 0.2869(3) 0.3587(3) 0.6414(3) 0.105(7) Uani 1 1 d D . . . .
C9 C 0.3265(3) 0.2830(4) 0.7362(3) 0.105(7) Uani 1 1 d . . . . .
C31 C 0.29195(14) 0.26838(14) 0.6203(2) 0.093(5) Uani 1 1 d D U . . .
C3 C 0.3719(4) 0.3294(3) 0.8294(3) 0.119(10) Uani 1 2 d S TU P . .
C11 C 0.2626(3) 0.2626(3) 0.7388(4) 0.100(9) Uani 1 2 d S T P . .
C14 C 0.3000(3) 0.3487(2) 0.6701(2) 0.083(5) Uani 1 1 d D . . . .
C27 C 0.2908(3) 0.3386(3) 0.5779(3) 0.134(9) Uani 1 1 d D U . . .
C16 C 0.3174(3) 0.3682(3) 0.6497(2) 0.100(7) Uani 1 1 d D . . . .
C30 C 0.29215(16) 0.26875(15) 0.6395(2) 0.088(5) Uani 1 1 d D U . . .
H30 H 0.300030 0.260832 0.646115 0.106 Uiso 1 1 calc R U . . .
C18 C 0.3028(3) 0.3675(2) 0.6373(2) 0.087(6) Uani 1 1 d D . . . .
H18 H 0.304064 0.373216 0.625778 0.104 Uiso 1 1 calc R U . . .
C17 C 0.3362(4) 0.3760(3) 0.6474(3) 0.119(9) Uani 1 1 d D . . . .
C20 C 0.2713(2) 0.3602(4) 0.6280(4) 0.131(11) Uani 1 1 d D . . . .
C7 C 0.3303(2) 0.27805(19) 0.75486(19) 0.108(7) Uani 1 1 d D . . . .
C28 C 0.2820(3) 0.2820(3) 0.6684(4) 0.111(9) Uani 1 2 d S TU P . .
C32 C 0.2793(2) 0.2793(2) 0.6109(2) 0.104(8) Uani 1 2 d DS TU P . .
H32 H 0.278128 0.278128 0.598069 0.124 Uiso 1 2 calc R U P . .
C1 C 0.39693(14) 0.32969(15) 0.85307(14) 0.094(8) Uani 1 2 d DS TU P . .
H1 H 0.391968 0.318787 0.858032 0.113 Uiso 1 2 calc R U P . .
C13 C 0.2980(3) 0.3372(2) 0.6868(3) 0.109(8) Uani 1 1 d D . . . .
C26 C 0.3143(2) 0.3143(2) 0.5783(3) 0.098(8) Uani 1 2 d DS TU P . .
H26 H 0.305142 0.305142 0.577030 0.117 Uiso 1 2 calc R U P . .
C4 C 0.3432(3) 0.2996(3) 0.7996(3) 0.17(2) Uani 1 2 d S T P . .
C15 C 0.3152(3) 0.3580(3) 0.6665(3) 0.116(7) Uani 1 1 d D . . . .
H15 H 0.324832 0.357966 0.675236 0.139 Uiso 1 1 calc R U . . .
C8 C 0.3274(3) 0.2600(2) 0.7600(2) 0.113(10) Uani 1 2 d DS T P . .
H8 H 0.323444 0.251262 0.751262 0.135 Uiso 1 2 calc R U P . .
C25 C 0.30935(18) 0.33273(18) 0.5793(3) 0.125(7) Uani 1 1 d D U . . .
C21 C 0.2851(3) 0.3492(2) 0.6584(3) 0.095(7) Uani 1 1 d D . . . .
H21 H 0.273960 0.343310 0.661553 0.114 Uiso 1 1 calc R U . . .
C24 C 0.32184(18) 0.34520(19) 0.5864(2) 0.140(8) Uani 1 1 d D U . . .
H24 H 0.318044 0.357224 0.589396 0.169 Uiso 1 1 calc R U . . .
C33 C 0.3036(3) 0.2565(3) 0.6101(4) 0.128(8) Uani 1 1 d . U . . .
C29 C 0.2808(2) 0.2808(2) 0.6488(3) 0.109(8) Uani 1 2 d DS TU P . .
C6 C 0.33497(19) 0.29125(19) 0.76789(19) 0.105(7) Uani 1 1 d D . . . .
H6 H 0.336253 0.303663 0.764386 0.126 Uiso 1 1 calc R U . . .
C23 C 0.33996(17) 0.33996(17) 0.5890(2) 0.123(9) Uani 1 2 d DS TU P . .
C5 C 0.33774(19) 0.2861(2) 0.7861(2) 0.111(10) Uani 1 2 d DS T P . .
C2 C 0.38893(14) 0.33773(13) 0.83773(13) 0.113(9) Uani 1 2 d DS TU P . .
O15L O 0.37058(15) 0.34890(16) 0.59932(16) 0.096(4) Uani 1 1 d D . . . .
C22 C 0.3531(2) 0.3531(2) 0.5947(3) 0.138(11) Uani 1 2 d DS TU P . .
O6W O 0.27625(16) 0.39204(15) 0.58574(17) 0.098(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O14L 1.974(14) 157_665 ?
Fe01 O14L 1.974(14) 110 ?
Fe01 O14L 1.975(14) . ?
Fe01 O14L 1.974(14) 26_554 ?
Fe01 O4B 1.99(2) . ?
Fe01 O1W 2.111(19) . ?
Fe02 O2B 1.915(9) . ?
Fe02 O6L 2.034(13) . ?
Fe02 O5L 2.054(14) . ?
Fe02 O4L 1.995(14) . ?
Fe02 O10L 2.064(13) 110 ?
Fe02 O2W 2.089(13) . ?
Fe03 O2B 1.950(15) . ?
Fe03 O3W 2.067(17) . ?
Fe03 O3L 1.980(15) . ?
Fe03 O3L 1.980(15) 110 ?
Fe03 O9L 1.934(14) 110 ?
Fe03 O9L 1.934(14) . ?
Fe04 O1B 1.914(7) . ?
Fe04 O1L 2.035(13) . ?
Fe04 O1L 2.035(13) 110 ?
Fe04 O2L 1.949(14) 110 ?
Fe04 O2L 1.949(13) . ?
Fe04 O4W 2.121(17) . ?
Fe05 O4B 1.878(12) . ?
Fe05 O13L 2.084(15) 26_554 ?
Fe05 O13L 2.084(15) 110 ?
Fe05 O5W 2.065(19) . ?
Fe05 O15L 2.012(11) . ?
Fe05 O15L 2.011(11) 157_665 ?
Fe06 O3B 1.917(8) . ?
Fe06 O11L 2.041(14) 18_545 ?
Fe06 O12L 2.017(16) . ?
Fe06 O7L 2.061(14) 131_655 ?
Fe06 O16L 2.007(14) . ?
Fe06 O6W 2.144(12) . ?
Fe07 O3B 1.903(15) . ?
Fe07 O8L 2.058(13) 131_655 ?
Fe07 O8L 2.058(13) 110 ?
Fe07 O17L 2.109(14) 18_545 ?
Fe07 O17L 2.109(14) . ?
Fe07 O7W 2.16(2) . ?
O14L C17 1.14(3) . ?
O6L C28 1.297(17) . ?
O5L C10 1.236(19) . ?
O4L C9 1.25(3) . ?
O1L C3 1.176(17) . ?
O8L C33 1.26(3) . ?
O17L C27 1.26(2) . ?
O10L C13 1.27(2) . ?
O11L C20 1.32(2) . ?
O13L C17 1.38(3) . ?
O2L C4 1.268(16) . ?
O12L C20 1.17(3) . ?
O7L C33 1.21(3) . ?
O16L C27 1.26(2) . ?
O3L C9 1.28(2) . ?
O9L C13 1.23(2) . ?
C10 C11 1.43(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.472(19) 53_455 ?
C12 C11 1.472(19) . ?
C19 C18 1.36(2) . ?
C19 C20 1.51(2) . ?
C19 C21 1.43(2) . ?
C9 C7 1.44(2) . ?
C31 C30 1.407(12) . ?
C31 C32 1.405(10) . ?
C31 C33 1.43(3) . ?
C3 C2 1.51(4) . ?
C14 C13 1.492(18) . ?
C14 C15 1.33(2) . ?
C14 C21 1.39(2) . ?
C27 C25 1.43(2) . ?
C16 C18 1.40(2) . ?
C16 C17 1.50(2) . ?
C16 C15 1.45(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.391(10) . ?
C18 H18 0.9500 . ?
C7 C8 1.392(10) . ?
C7 C6 1.401(12) . ?
C28 C29 1.44(4) . ?
C32 H32 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.398(5) . ?
C1 C2 1.398(5) 58_545 ?
C26 H26 0.9500 . ?
C26 C25 1.402(10) . ?
C26 C25 1.402(10) 110 ?
C4 C5 1.45(4) . ?
C15 H15 0.9500 . ?
C8 H8 0.9500 . ?
C25 C24 1.393(12) . ?
C21 H21 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.395(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.402(10) . ?
C23 C22 1.420(16) . ?
O15L C22 1.362(12) . ?

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
O14L Fe01 O14L 85.5(10) 157_665 26_554 ?
O14L Fe01 O14L 168.2(9) 26_554 . ?
O14L Fe01 O14L 168.3(9) 157_665 110 ?
O14L Fe01 O14L 85.5(10) 110 . ?
O14L Fe01 O14L 93.3(10) 157_665 . ?
O14L Fe01 O14L 93.3(10) 26_554 110 ?
O14L Fe01 O4B 95.9(5) . . ?
O14L Fe01 O4B 95.9(5) 157_665 . ?
O14L Fe01 O4B 95.9(5) 110 . ?
O14L Fe01 O4B 95.9(5) 26_554 . ?
O14L Fe01 O1W 84.1(5) 157_665 . ?
O14L Fe01 O1W 84.1(5) . . ?
O14L Fe01 O1W 84.1(5) 110 . ?
O14L Fe01 O1W 84.1(5) 26_554 . ?
O4B Fe01 O1W 180.0 . . ?
O2B Fe02 O6L 97.3(6) . . ?
O2B Fe02 O5L 91.4(6) . . ?
O2B Fe02 O4L 94.1(6) . . ?
O2B Fe02 O10L 92.5(6) . 110 ?
O2B Fe02 O2W 177.6(6) . . ?
O6L Fe02 O5L 97.6(5) . . ?
O6L Fe02 O10L 85.8(5) . 110 ?
O6L Fe02 O2W 85.1(5) . . ?
O5L Fe02 O10L 174.5(6) . 110 ?
O5L Fe02 O2W 88.0(5) . . ?
O4L Fe02 O6L 168.2(6) . . ?
O4L Fe02 O5L 85.3(5) . . ?
O4L Fe02 O10L 90.4(5) . 110 ?
O4L Fe02 O2W 83.6(5) . . ?
O10L Fe02 O2W 87.9(5) 110 . ?
O2B Fe03 O3W 178.6(8) . . ?
O2B Fe03 O3L 91.7(6) . 110 ?
O2B Fe03 O3L 91.8(6) . . ?
O3L Fe03 O3W 87.2(7) . . ?
O3L Fe03 O3W 87.2(7) 110 . ?
O3L Fe03 O3L 87.7(9) . 110 ?
O9L Fe03 O2B 98.7(6) . . ?
O9L Fe03 O2B 98.7(6) 110 . ?
O9L Fe03 O3W 82.3(6) 110 . ?
O9L Fe03 O3W 82.4(6) . . ?
O9L Fe03 O3L 92.3(7) . 110 ?
O9L Fe03 O3L 92.3(7) 110 . ?
O9L Fe03 O3L 169.6(7) . . ?
O9L Fe03 O3L 169.6(7) 110 110 ?
O9L Fe03 O9L 85.9(10) 110 . ?
O1B Fe04 O1L 95.7(8) . . ?
O1B Fe04 O1L 95.7(8) . 110 ?
O1B Fe04 O2L 91.3(9) . . ?
O1B Fe04 O2L 91.3(9) . 110 ?
O1B Fe04 O4W 176.9(11) . . ?
O1L Fe04 O1L 86.4(8) 110 . ?
O1L Fe04 O4W 86.5(5) 110 . ?
O1L Fe04 O4W 86.5(5) . . ?
O2L Fe04 O1L 93.4(6) . . ?
O2L Fe04 O1L 172.9(7) . 110 ?
O2L Fe04 O1L 172.9(7) 110 . ?
O2L Fe04 O1L 93.4(6) 110 110 ?
O2L Fe04 O2L 85.9(10) . 110 ?
O2L Fe04 O4W 86.4(7) . . ?
O2L Fe04 O4W 86.4(7) 110 . ?
O4B Fe05 O13L 94.9(6) . 110 ?
O4B Fe05 O13L 94.9(6) . 26_554 ?
O4B Fe05 O5W 179.4(9) . . ?
O4B Fe05 O15L 92.8(5) . 157_665 ?
O4B Fe05 O15L 92.8(5) . . ?
O13L Fe05 O13L 92.0(8) 26_554 110 ?
O5W Fe05 O13L 85.5(6) . 110 ?
O5W Fe05 O13L 85.5(6) . 26_554 ?
O15L Fe05 O13L 81.7(5) . 110 ?
O15L Fe05 O13L 170.5(6) . 26_554 ?
O15L Fe05 O13L 81.7(5) 157_665 26_554 ?
O15L Fe05 O13L 170.5(6) 157_665 110 ?
O15L Fe05 O5W 86.9(5) . . ?
O15L Fe05 O5W 86.9(5) 157_665 . ?
O15L Fe05 O15L 103.6(7) 157_665 . ?
O3B Fe06 O11L 91.7(5) . 18_545 ?
O3B Fe06 O12L 96.5(6) . . ?
O3B Fe06 O7L 94.8(5) . 131_655 ?
O3B Fe06 O16L 95.1(5) . . ?
O3B Fe06 O6W 177.6(5) . . ?
O11L Fe06 O7L 85.1(6) 18_545 131_655 ?
O11L Fe06 O6W 86.5(5) 18_545 . ?
O12L Fe06 O11L 92.0(6) . 18_545 ?
O12L Fe06 O7L 168.4(7) . 131_655 ?
O12L Fe06 O6W 82.0(6) . . ?
O7L Fe06 O6W 86.6(5) 131_655 . ?
O16L Fe06 O11L 173.0(6) . 18_545 ?
O16L Fe06 O12L 85.4(6) . . ?
O16L Fe06 O7L 96.1(6) . 131_655 ?
O16L Fe06 O6W 86.7(6) . . ?
O3B Fe07 O8L 95.7(4) . 110 ?
O3B Fe07 O8L 95.7(4) . 131_655 ?
O3B Fe07 O17L 90.9(4) . . ?
O3B Fe07 O17L 90.9(4) . 18_545 ?
O3B Fe07 O7W 180.0(7) . . ?
O8L Fe07 O8L 168.7(8) 131_655 110 ?
O8L Fe07 O17L 96.2(5) 131_655 . ?
O8L Fe07 O17L 83.6(5) 131_655 18_545 ?
O8L Fe07 O17L 83.6(5) 110 . ?
O8L Fe07 O17L 96.2(5) 110 18_545 ?
O8L Fe07 O7W 84.3(4) 110 . ?
O8L Fe07 O7W 84.3(4) 131_655 . ?
O17L Fe07 O17L 178.3(9) 18_545 . ?
O17L Fe07 O7W 89.1(4) 18_545 . ?
O17L Fe07 O7W 89.1(4) . . ?
Fe04 O1B Fe04 119.67(18) 33_545 . ?
Fe04 O1B Fe04 119.67(18) 33_545 53_455 ?
Fe04 O1B Fe04 119.67(18) 53_455 . ?
Fe06 O3B Fe06 121.2(7) 18_545 . ?
Fe07 O3B Fe06 119.4(4) . 18_545 ?
Fe07 O3B Fe06 119.4(4) . . ?
Fe02 O2B Fe02 119.2(8) 110 . ?
Fe02 O2B Fe03 120.3(4) . . ?
Fe02 O2B Fe03 120.3(4) 110 . ?
C17 O14L Fe01 134.5(16) . . ?
C28 O6L Fe02 131.9(17) . . ?
C10 O5L Fe02 135(2) . . ?
C9 O4L Fe02 135.0(15) . . ?
C3 O1L Fe04 133(2) . . ?
C33 O8L Fe07 130.7(15) . 104_566 ?
C27 O17L Fe07 136.5(14) . . ?
Fe05 O4B Fe01 119.1(6) 26_554 . ?
Fe05 O4B Fe01 119.1(6) . . ?
Fe05 O4B Fe05 121.8(12) . 26_554 ?
C13 O10L Fe02 130.7(13) . 110 ?
C20 O11L Fe06 128.1(14) . 18_545 ?
C17 O13L Fe05 127.7(13) . 26_554 ?
C4 O2L Fe04 136(2) . . ?
C20 O12L Fe06 131.4(18) . . ?
C33 O7L Fe06 133.1(16) . 104_566 ?
C27 O16L Fe06 134.0(14) . . ?
C9 O3L Fe03 136.9(15) . . ?
C13 O9L Fe03 128.3(13) . . ?
O5L C10 O5L 121(4) . 110 ?
O5L C10 C11 119.3(19) . . ?
O5L C10 C11 119.3(19) 110 . ?
C11 C12 H12 123.1 . . ?
C11 C12 H12 123.1 53_455 . ?
C11 C12 C11 114(3) 53_455 . ?
C18 C19 C20 118.1(19) . . ?
C18 C19 C21 120.1(13) . . ?
C21 C19 C20 122(2) . . ?
O4L C9 O3L 120.5(19) . . ?
O4L C9 C7 125(2) . . ?
O3L C9 C7 114(2) . . ?
C30 C31 C33 122.0(15) . . ?
C32 C31 C30 119.1(9) . . ?
C32 C31 C33 118.8(16) . . ?
O1L C3 O1L 129(4) . 139_545 ?
O1L C3 C2 114.1(19) . . ?
O1L C3 C2 114.1(19) 139_545 . ?
C10 C11 C12 116.9(16) . . ?
C10 C11 C12 116.9(16) . 33_545 ?
C12 C11 C12 126(3) 33_545 . ?
C15 C14 C13 122(2) . . ?
C15 C14 C21 121.8(14) . . ?
C21 C14 C13 116(2) . . ?
O17L C27 C25 120(2) . . ?
O16L C27 O17L 119(2) . . ?
O16L C27 C25 120.5(18) . . ?
C18 C16 C17 129.8(19) . . ?
C18 C16 C15 116.6(13) . . ?
C15 C16 C17 113.1(19) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.7(9) . . ?
C29 C30 H30 120.2 . . ?
C19 C18 C16 121.7(13) . . ?
C19 C18 H18 119.1 . . ?
C16 C18 H18 119.1 . . ?
O14L C17 O13L 127(2) . . ?
O14L C17 C16 126(2) . . ?
O13L C17 C16 107(2) . . ?
O11L C20 C19 108(2) . . ?
O12L C20 O11L 130(2) . . ?
O12L C20 C19 118(2) . . ?
C8 C7 C9 117.8(15) . . ?
C8 C7 C6 120.6(9) . . ?
C6 C7 C9 121.4(15) . . ?
O6L C28 O6L 124(3) . 110 ?
O6L C28 C29 118.0(14) 110 . ?
O6L C28 C29 118.0(14) . . ?
C31 C32 C31 120.7(13) 110 . ?
C31 C32 H32 119.6 110 . ?
C31 C32 H32 119.6 . . ?
C2 C1 H1 120.1 58_545 . ?
C2 C1 H1 120.1 . . ?
C2 C1 C2 119.8(7) 58_545 . ?
O10L C13 C14 112(2) . . ?
O9L C13 O10L 129.8(17) . . ?
O9L C13 C14 118(2) . . ?
C25 C26 H26 120.2 110 . ?
C25 C26 H26 120.2 . . ?
C25 C26 C25 119.5(14) 110 . ?
O2L C4 O2L 120(3) . 139_545 ?
O2L C4 C5 116.8(17) . . ?
O2L C4 C5 116.7(17) 139_545 . ?
C14 C15 C16 121.3(14) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C7 C8 C7 119.4(14) . 139_545 ?
C7 C8 H8 120.3 . . ?
C7 C8 H8 120.3 139_545 . ?
C26 C25 C27 122.2(14) . . ?
C24 C25 C27 116.9(13) . . ?
C24 C25 C26 118.9(9) . . ?
C19 C21 H21 120.9 . . ?
C14 C21 C19 118.2(13) . . ?
C14 C21 H21 120.9 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.7(9) . . ?
C23 C24 H24 120.1 . . ?
O8L C33 C31 124(2) . . ?
O7L C33 O8L 123(2) . . ?
O7L C33 C31 114(2) . . ?
C30 C29 C30 121.3(13) 110 . ?
C30 C29 C28 119.3(7) 110 . ?
C30 C29 C28 119.3(7) . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 119.9(9) . . ?
C5 C6 H6 120.0 . . ?
C24 C23 C24 120.3(13) 110 . ?
C24 C23 C22 119.8(6) 110 . ?
C24 C23 C22 119.8(6) . . ?
C6 C5 C4 120.3(7) 139_545 . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 C6 119.4(14) 139_545 . ?
C1 C2 C3 119.9(3) 79 . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 C1 120.1(7) 79 . ?
C22 O15L Fe05 138.7(11) . . ?
O15L C22 C23 124.0(9) 110 . ?
O15L C22 C23 124.0(9) . . ?
O15L C22 O15L 111.1(16) . 110 ?

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 O14L C17 O13L -19(4) . . . . ?
Fe01 O14L C17 C16 155.2(16) . . . . ?
Fe02 O6L C28 O6L -15(4) . . . 110 ?
Fe02 O6L C28 C29 158.3(16) . . . . ?
Fe02 O5L C10 O5L 19(5) . . . 110 ?
Fe02 O5L C10 C11 -156.5(18) . . . . ?
Fe02 O4L C9 O3L -17(3) . . . . ?
Fe02 O4L C9 C7 152.7(14) . . . . ?
Fe02 O10L C13 O9L -18(4) 110 . . . ?
Fe02 O10L C13 C14 159.4(12) 110 . . . ?
Fe03 O3L C9 O4L 11(3) . . . . ?
Fe03 O3L C9 C7 -160.2(15) . . . . ?
Fe03 O9L C13 O10L 23(4) . . . . ?
Fe03 O9L C13 C14 -154.1(14) . . . . ?
Fe04 O1L C3 O1L 1(5) . . . 139_545 ?
Fe04 O1L C3 C2 -157.2(12) . . . . ?
Fe04 O2L C4 O2L 5(5) . . . 139_545 ?
Fe04 O2L C4 C5 157.0(13) . . . . ?
Fe05 O13L C17 O14L 17(3) 26_554 . . . ?
Fe05 O13L C17 C16 -158.0(12) 26_554 . . . ?
Fe05 O15L C22 C23 -155.2(10) . . . . ?
Fe05 O15L C22 O15L 14(4) . . . 110 ?
Fe06 O11L C20 O12L -15(4) 18_545 . . . ?
Fe06 O11L C20 C19 -172.2(13) 18_545 . . . ?
Fe06 O12L C20 O11L -5(5) . . . . ?
Fe06 O12L C20 C19 150.9(16) . . . . ?
Fe06 O7L C33 O8L 32(3) 104_566 . . . ?
Fe06 O7L C33 C31 -144.9(13) 104_566 . . . ?
Fe06 O16L C27 O17L 16(3) . . . . ?
Fe06 O16L C27 C25 -159.9(15) . . . . ?
Fe07 O8L C33 O7L -27(3) 104_566 . . . ?
Fe07 O8L C33 C31 149.9(10) 104_566 . . . ?
Fe07 O17L C27 O16L -18(3) . . . . ?
Fe07 O17L C27 C25 157.7(14) . . . . ?
O6L C28 C29 C30 2(4) . . . . ?
O6L C28 C29 C30 -2(4) 110 . . 110 ?
O6L C28 C29 C30 -176(2) . . . 110 ?
O6L C28 C29 C30 176(2) 110 . . . ?
O5L C10 C11 C12 178(3) . . . . ?
O5L C10 C11 C12 3(4) 110 . . . ?
O5L C10 C11 C12 -178(3) 110 . . 33_545 ?
O5L C10 C11 C12 -3(4) . . . 33_545 ?
O4L C9 C7 C8 -1(3) . . . . ?
O4L C9 C7 C6 -174.7(17) . . . . ?
O1L C3 C2 C1 172.0(17) . . . . ?
O1L C3 C2 C1 -172.0(17) 139_545 . . 79 ?
O1L C3 C2 C1 -10.2(14) . . . 79 ?
O1L C3 C2 C1 10.2(14) 139_545 . . . ?
O17L C27 C25 C26 -11(3) . . . . ?
O17L C27 C25 C24 -174.8(18) . . . . ?
O13L Fe05 O4B Fe01 -46.2(4) 26_554 . . . ?
O13L Fe05 O4B Fe01 46.2(4) 110 . . . ?
O13L Fe05 O4B Fe05 133.8(4) 26_554 . . 26_554 ?
O13L Fe05 O4B Fe05 -133.8(4) 110 . . 26_554 ?
O2L C4 C5 C6 -165.9(19) . . . 139_545 ?
O2L C4 C5 C6 -13.2(18) 139_545 . . 139_545 ?
O2L C4 C5 C6 166.0(19) 139_545 . . . ?
O2L C4 C5 C6 13.2(18) . . . . ?
O16L C27 C25 C26 165(2) . . . . ?
O16L C27 C25 C24 1(3) . . . . ?
O3L C9 C7 C8 169.4(19) . . . . ?
O3L C9 C7 C6 -4(3) . . . . ?
C9 C7 C8 C7 -177.8(14) . . . 139_545 ?
C9 C7 C6 C5 177.0(14) . . . . ?
C31 C30 C29 C30 2(3) . . . 110 ?
C31 C30 C29 C28 -175.6(17) . . . . ?
C11 C12 C11 C10 -176.6(17) 53_455 . . . ?
C11 C12 C11 C12 5(5) 53_455 . . 33_545 ?
C27 C25 C24 C23 176.7(15) . . . . ?
C30 C31 C32 C31 7(3) . . . 110 ?
C30 C31 C33 O8L -176.8(17) . . . . ?
C30 C31 C33 O7L -0.1(14) . . . . ?
C18 C19 C20 O11L 161(2) . . . . ?
C18 C19 C20 O12L 1(4) . . . . ?
C18 C19 C21 C14 -2(3) . . . . ?
C18 C16 C17 O14L -169(2) . . . . ?
C18 C16 C17 O13L 6(3) . . . . ?
C18 C16 C15 C14 -1(3) . . . . ?
C17 C16 C18 C19 176(2) . . . . ?
C17 C16 C15 C14 -173.7(18) . . . . ?
C20 C19 C18 C16 173.9(19) . . . . ?
C20 C19 C21 C14 -178.8(19) . . . . ?
C7 C6 C5 C4 177.9(12) . . . . ?
C7 C6 C5 C6 -3(2) . . . 139_545 ?
C32 C31 C30 C29 -4(2) . . . . ?
C32 C31 C33 O8L 6.7(18) . . . . ?
C32 C31 C33 O7L -177(2) . . . . ?
C13 C14 C15 C16 176.1(18) . . . . ?
C13 C14 C21 C19 -174.7(18) . . . . ?
C26 C25 C24 C23 12(2) . . . . ?
C15 C14 C13 O10L -177.9(18) . . . . ?
C15 C14 C13 O9L 0(3) . . . . ?
C15 C14 C21 C19 5(3) . . . . ?
C15 C16 C18 C19 5(3) . . . . ?
C15 C16 C17 O14L 3(3) . . . . ?
C15 C16 C17 O13L 177.7(17) . . . . ?
C8 C7 C6 C5 4(2) . . . . ?
C25 C26 C25 C27 178.3(14) 110 . . . ?
C25 C26 C25 C24 -18(4) 110 . . . ?
C25 C24 C23 C24 -7(2) . . . 110 ?
C25 C24 C23 C22 174.6(13) . . . . ?
C21 C19 C18 C16 -3(3) . . . . ?
C21 C19 C20 O11L -22(3) . . . . ?
C21 C19 C20 O12L 178(2) . . . . ?
C21 C14 C13 O10L 2(3) . . . . ?
C21 C14 C13 O9L 179.6(18) . . . . ?
C21 C14 C15 C16 -4(3) . . . . ?
C24 C23 C22 O15L 5.5(18) . . . 110 ?
C24 C23 C22 O15L 173(2) . . . . ?
C24 C23 C22 O15L -173(2) 110 . . 110 ?
C24 C23 C22 O15L -5.5(18) 110 . . . ?
C33 C31 C30 C29 179.2(15) . . . . ?
C33 C31 C32 C31 -176.4(14) . . . 110 ?
C6 C7 C8 C7 -4(3) . . . 139_545 ?
C2 C1 C2 C3 -177.9(9) 58_545 . . . ?
C2 C1 C2 C1 4(2) 58_545 . . 79 ?
O15L Fe05 O4B Fe01 128.1(4) . . . . ?
O15L Fe05 O4B Fe01 -128.1(4) 157_665 . . . ?
O15L Fe05 O4B Fe05 -51.9(4) . . . 26_554 ?
O15L Fe05 O4B Fe05 51.9(4) 157_665 . . 26_554 ?

_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 -0.148 -0.835 -0.523 256592.1 48881.1 ?
2 0.034 0.034 0.216 80.6 0.0 ?
3 0.034 0.216 0.034 80.6 0.0 ?
4 -0.034 0.284 0.466 80.6 0.0 ?
5 -0.034 0.466 0.284 80.6 0.0 ?
6 0.034 0.534 0.716 80.6 0.0 ?
7 0.034 0.716 0.534 80.6 0.0 ?
8 -0.034 0.784 0.966 80.6 0.0 ?
9 -0.034 0.966 0.784 80.6 0.0 ?
10 0.067 0.067 0.369 74.8 0.0 ?
11 0.067 0.183 0.881 74.8 0.0 ?
12 0.067 0.381 0.683 74.8 0.0 ?
13 0.067 0.369 0.067 74.8 0.0 ?
14 0.067 0.567 0.869 74.8 0.0 ?
15 0.067 0.683 0.381 74.8 0.0 ?
16 0.067 0.881 0.183 74.8 0.0 ?
17 0.067 0.869 0.567 74.8 0.0 ?
18 0.119 0.317 0.433 74.8 0.0 ?
19 0.119 0.433 0.317 74.8 0.0 ?
20 0.119 0.817 0.933 74.8 0.0 ?
21 0.119 0.933 0.817 74.8 0.0 ?
22 0.125 0.125 0.125 89.7 0.0 ?
23 0.125 0.625 0.625 89.7 0.0 ?
24 0.131 0.317 0.817 74.8 0.0 ?
25 0.131 0.433 0.933 74.8 0.0 ?
26 0.131 0.817 0.317 74.8 0.0 ?
27 0.131 0.933 0.433 74.8 0.0 ?
28 0.183 0.067 0.881 74.8 0.0 ?
29 0.183 0.183 0.369 74.8 0.0 ?
30 0.183 0.369 0.183 74.8 0.0 ?
31 0.183 0.381 0.567 74.8 0.0 ?
32 0.183 0.567 0.381 74.8 0.0 ?
33 0.183 0.683 0.869 74.8 0.0 ?
34 0.183 0.869 0.683 74.8 0.0 ?
35 0.183 0.881 0.067 74.8 0.0 ?
36 0.216 0.034 0.034 80.6 0.0 ?
37 0.216 0.216 0.216 80.6 0.0 ?
38 0.216 0.534 0.534 80.6 0.0 ?
39 0.216 0.716 0.716 80.6 0.0 ?
40 0.284 0.284 0.784 80.6 0.0 ?
41 0.284 0.466 0.966 80.6 0.0 ?
42 0.284 0.784 0.284 80.6 0.0 ?
43 0.284 0.966 0.466 80.6 0.0 ?
44 0.317 0.131 0.817 74.8 0.0 ?
45 0.317 0.119 0.433 74.8 0.0 ?
46 0.317 0.317 0.631 74.8 0.0 ?
47 0.317 0.433 0.119 74.8 0.0 ?
48 0.317 0.631 0.317 74.8 0.0 ?
49 0.317 0.619 0.933 74.8 0.0 ?
50 0.317 0.817 0.131 74.8 0.0 ?
51 0.317 0.933 0.619 74.8 0.0 ?
52 0.369 0.067 0.067 74.8 0.0 ?
53 0.369 0.183 0.183 74.8 0.0 ?
54 0.369 0.567 0.567 74.8 0.0 ?
55 0.369 0.683 0.683 74.8 0.0 ?
56 0.375 0.375 0.875 89.7 0.0 ?
57 0.375 0.875 0.375 89.7 0.0 ?
58 0.381 0.067 0.683 74.8 0.0 ?
59 0.381 0.183 0.567 74.8 0.0 ?
60 0.381 0.567 0.183 74.8 0.0 ?
61 0.381 0.683 0.067 74.8 0.0 ?
62 0.433 0.119 0.317 74.8 0.0 ?
63 0.433 0.131 0.933 74.8 0.0 ?
64 0.433 0.317 0.119 74.8 0.0 ?
65 0.433 0.433 0.631 74.8 0.0 ?
66 0.433 0.619 0.817 74.8 0.0 ?
67 0.433 0.631 0.433 74.8 0.0 ?
68 0.433 0.817 0.619 74.8 0.0 ?
69 0.433 0.933 0.131 74.8 0.0 ?
70 0.466 0.284 0.966 80.6 0.0 ?
71 0.466 0.466 0.784 80.6 0.0 ?
72 0.466 0.784 0.466 80.6 0.0 ?
73 0.466 0.966 0.284 80.6 0.0 ?
74 0.534 0.034 0.716 80.6 0.0 ?
75 0.534 0.216 0.534 80.6 0.0 ?
76 0.534 0.534 0.216 80.6 0.0 ?
77 0.534 0.716 0.034 80.6 0.0 ?
78 0.567 0.067 0.869 74.8 0.0 ?
79 0.567 0.183 0.381 74.8 0.0 ?
80 0.567 0.381 0.183 74.8 0.0 ?
81 0.567 0.369 0.567 74.8 0.0 ?
82 0.567 0.567 0.369 74.8 0.0 ?
83 0.567 0.683 0.881 74.8 0.0 ?
84 0.567 0.881 0.683 74.8 0.0 ?
85 0.567 0.869 0.067 74.8 0.0 ?
86 0.619 0.317 0.933 74.8 0.0 ?
87 0.619 0.433 0.817 74.8 0.0 ?
88 0.619 0.817 0.433 74.8 0.0 ?
89 0.619 0.933 0.317 74.8 0.0 ?
90 0.625 0.125 0.625 89.7 0.0 ?
91 0.625 0.625 0.125 89.7 0.0 ?
92 0.631 0.317 0.317 74.8 0.0 ?
93 0.631 0.433 0.433 74.8 0.0 ?
94 0.631 0.817 0.817 74.8 0.0 ?
95 0.631 0.933 0.933 74.8 0.0 ?
96 0.683 0.067 0.381 74.8 0.0 ?
97 0.683 0.183 0.869 74.8 0.0 ?
98 0.683 0.369 0.683 74.8 0.0 ?
99 0.683 0.381 0.067 74.8 0.0 ?
100 0.683 0.567 0.881 74.8 0.0 ?
101 0.683 0.683 0.369 74.8 0.0 ?
102 0.683 0.869 0.183 74.8 0.0 ?
103 0.683 0.881 0.567 74.8 0.0 ?
104 0.716 0.034 0.534 80.6 0.0 ?
105 0.716 0.216 0.716 80.6 0.0 ?
106 0.716 0.534 0.034 80.6 0.0 ?
107 0.716 0.716 0.216 80.6 0.0 ?
108 0.784 0.284 0.284 80.6 0.0 ?
109 0.784 0.466 0.466 80.6 0.0 ?
110 0.784 0.784 0.784 80.6 0.0 ?
111 0.784 0.966 0.966 80.6 0.0 ?
112 0.817 0.131 0.317 74.8 0.0 ?
113 0.817 0.119 0.933 74.8 0.0 ?
114 0.817 0.317 0.131 74.8 0.0 ?
115 0.817 0.433 0.619 74.8 0.0 ?
116 0.817 0.631 0.817 74.8 0.0 ?
117 0.817 0.619 0.433 74.8 0.0 ?
118 0.817 0.817 0.631 74.8 0.0 ?
119 0.817 0.933 0.119 74.8 0.0 ?
120 0.869 0.067 0.567 74.8 0.0 ?
121 0.869 0.183 0.683 74.8 0.0 ?
122 0.869 0.567 0.067 74.8 0.0 ?
123 0.869 0.683 0.183 74.8 0.0 ?
124 0.875 0.375 0.375 89.7 0.0 ?
125 0.875 0.875 0.875 89.7 0.0 ?
126 0.881 0.067 0.183 74.8 0.0 ?
127 0.881 0.183 0.067 74.8 0.0 ?
128 0.881 0.567 0.683 74.8 0.0 ?
129 0.881 0.683 0.567 74.8 0.0 ?
130 0.933 0.119 0.817 74.8 0.0 ?
131 0.933 0.131 0.433 74.8 0.0 ?
132 0.933 0.317 0.619 74.8 0.0 ?
133 0.933 0.433 0.131 74.8 0.0 ?
134 0.933 0.619 0.317 74.8 0.0 ?
135 0.933 0.631 0.933 74.8 0.0 ?
136 0.933 0.817 0.119 74.8 0.0 ?
137 0.933 0.933 0.631 74.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_mil100gt16_sample7_mc_sg225_unmerged_a_solventmask
_database_code_depnum_ccdc_archive 'CCDC 2353479'
loop_
_audit_author_name
_audit_author_address
'Elke De Zitter'
;Centre national de la recherche scientifique (CNRS), Institut de Biologie Structurale (IBS)
France
;

_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2022-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MIL100(Fe)
_chemical_formula_moiety         'C25.5 H8.5 Fe4.25 O22.667'
_chemical_formula_sum            'C25.50 H8.50 Fe4.25 O22.67'
_chemical_formula_weight         914.85
_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 0.0024 0.0017 '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 0.3050 0.8876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0086 0.0064 '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           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   73.2(6)
_cell_length_b                   73.2(6)
_cell_length_c                   73.2(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     392384(9036)
_cell_formula_units_Z            192
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    0.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       microcrystals
_exptl_crystal_F_000             87040
_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  0.7031
_diffrn_reflns_av_unetI/netI     0.1592
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            142408
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        16.282
_diffrn_reflns_theta_max         16.282
_diffrn_reflns_theta_min         0.494
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'pixel array detector'
_diffrn_detector_area_resol_mean 0.075
_diffrn_detector_type            'Dectris Eiger-9M'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'MD2 microdiffractometer with MK3 mini-kappa'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.729
_diffrn_source                   'Synchrotron SOLEIL'
_diffrn_source_type              'U24 Undulator, PROXIMA-2 Beamline'
_diffrn_radiation_collimation    
'0.010 mm x 0.005 mm (H*V, FWHM) KB focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2250
_reflns_number_total             4287
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       MXCuBE
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0000054(5)
_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   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      0.859
_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)+(0.1080P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.2000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C20-C18 = C16-C18 = C16-C15 = C15-C14 = C19-C14 = C19-C20
 1.39 with sigma of 0.02
 C11-C10_$2 = C10_$2-C8_$2 = C9-C8_$2 = C9-C8 = C10-C8 = C11-C10
 1.39 with sigma of 0.02
 C20-C16 = C15-C19
 2.42 with sigma of 0.02
 C10_$2-C9 = C8-C11
 2.42 with sigma of 0.02
 C18-C15 = C14-C20
 2.42 with sigma of 0.02
 C16-C14 = C19-C18
 2.42 with sigma of 0.02
 C11-C8_$2 = C9-C10
 2.42 with sigma of 0.02
 C28_$1-C29 = C28-C29 = C26-C28 = C26-C27 = C26_$1-C27 = C26_$1-C28_$1
 1.39 with sigma of 0.02
 C10-C10_$2 = C8_$2-C8
 2.42 with sigma of 0.02
 C28_$1-C28 = C26-C26_$1
 2.42 with sigma of 0.02
 C29-C26 = C27-C28_$1
 2.42 with sigma of 0.02
 C28-C27 = C26_$1-C29
 2.42 with sigma of 0.02
 C33-C33_$3 = C32_$3-C32_$4
 2.42 with sigma of 0.02
 C33_$3-C33_$4 = C32_$4-C32
 2.42 with sigma of 0.02
 C33_$3-C32 = C33_$3-C32_$3 = C33_$4-C32_$4 = C33-C32_$4 = C33-C32 = C33_$4-
 C32_$3
 1.39 with sigma of 0.02
 C32-C32_$3 = C33_$4-C33
 2.42 with sigma of 0.02
 C23_$5-C23_$6 = C24-C24_$5
 2.42 with sigma of 0.02
 C24_$5-C24_$6 = C23_$6-C23
 2.42 with sigma of 0.02
 C23-C23_$5 = C24_$6-C24
 2.42 with sigma of 0.02
 C23-C24_$5 = C23_$5-C24_$5 = C23_$5-C24_$6 = C23_$6-C24_$6 = C23_$6-C24 = C23-
 C24
 1.39 with sigma of 0.02
 C5-C2 = C3_$7-C4
 2.42 with sigma of 0.02
 C5-C3 = C3-C2 = C3_$7-C2 = C5_$7-C3_$7 = C5_$7-C4 = C5-C4
 1.39 with sigma of 0.02
 C3-C3_$7 = C5_$7-C5
 2.42 with sigma of 0.02
 C2-C5_$7 = C4-C3
 2.42 with sigma of 0.02
 C14-C13 \\sim C32-C31 \\sim C30-C29 \\sim C26-C25 \\sim C23-C22 \\sim C21-C20
\\sim C17-C16 \\sim C12-C11
 \\sim C8-C7 \\sim C6-C5 \\sim C2-C1
 with sigma of 0.02
3. Restrained planarity
 C17, C16, C15, C14, C13, C19, C20, C21, C18
 with sigma of 0.1
 C12, C11, C10_$2, C8_$2, C7_$2, C9, C8, C7, C10
 with sigma of 0.1
 C30, C29, C28, C26, C25, C27, C26_$1, C25_$1, C28_$1
 with sigma of 0.1
 C31, C32, C33_$3, C31_$3, C33_$4, C32_$4, C31_$4, C33
 with sigma of 0.1
 C22, C23, C24_$5, C23_$5, C22_$5, C24_$6, C23_$6, C22_$6, C24
 with sigma of 0.1
 C6, C5, C3, C2, C1, C3_$7, C5_$7, C4, C6_$7
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C17 \\sim C20 \\sim C18 \\sim C16 \\sim C15 \\sim C14 \\sim C19 \\sim C13 \\sim
C21: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C30 \\sim C29 \\sim C28 \\sim C26 \\sim C25 \\sim C27 \\sim C25 \\sim C28:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C12 \\sim C10 \\sim C8 \\sim C7 \\sim C9 \\sim C7 \\sim C8 \\sim C10 \\sim C11:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1 \\sim C2 \\sim C3 \\sim C5 \\sim C6 \\sim C4 \\sim C5 \\sim C6 \\sim C3:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C31 \\sim C32 \\sim C33 \\sim C32 \\sim C31 \\sim C33 \\sim C31 \\sim C32 \\sim
C33: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C22 \\sim C23 \\sim C24 \\sim C23 \\sim C22 \\sim C24 \\sim C23 \\sim C22 \\sim
C24: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Fe05 \\sim Fe05 \\sim Fe07 \\sim O2B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O15L \\sim C25 \\sim O14L: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
O1B \\sim Fe04 \\sim Fe06: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Uanis(C27) \\sim Ueq, Uanis(O9L) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.04
Uanis(C32) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.1
5.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C18(H18), C19(H19), C15(H15), C27(H27), C28(H28), C10(H10),
 C33(H33), C9(H9), C3(H3), C4(H4)
5.b Fitted hexagon refined as free rotating group:
 C18(C20,C19,C14,C15,C16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.41051(3) 0.41051(3) 0.80725(5) 0.0540(13) Uani 1 2 d S T P . .
Fe02 Fe 0.47595(4) 0.44392(3) 0.70146(3) 0.0557(10) Uani 1 1 d . . . . .
Fe03 Fe 0.43327(4) 0.43327(4) 0.71404(5) 0.0584(14) Uani 1 2 d S T P . .
Fe04 Fe 0.51263(4) 0.41078(4) 0.61594(4) 0.0666(11) Uani 1 1 d . U . . .
Fe05 Fe 0.35899(4) 0.39101(4) 0.61489(6) 0.0722(15) Uani 1 2 d S TU P . .
Fe06 Fe 0.500000 0.42519(4) 0.57481(4) 0.0740(15) Uani 1 2 d S TU P . .
Fe07 Fe 0.375000 0.375000 0.65462(8) 0.070(2) Uani 1 4 d S TU P . .
O15L O 0.47832(16) 0.42970(14) 0.72473(16) 0.051(4) Uani 1 1 d . U . . .
O10L O 0.47781(15) 0.45640(16) 0.67666(16) 0.057(4) Uani 1 1 d . . . . .
O1W O 0.39857(13) 0.39857(13) 0.78376(18) 0.051(5) Uani 1 2 d S T P . .
O13L O 0.43927(19) 0.41406(19) 0.6973(2) 0.074(6) Uani 1 1 d . . . . .
O2B O 0.375000 0.375000 0.6287(3) 0.063(7) Uani 1 4 d S TU P . .
O17L O 0.41173(15) 0.38441(16) 0.81675(15) 0.057(4) Uani 1 1 d . . . . .
O12L O 0.46746(19) 0.42090(16) 0.68775(15) 0.053(4) Uani 1 1 d . . . . .
O8L O 0.41328(15) 0.36516(17) 0.63094(19) 0.069(4) Uani 1 1 d . . . . .
O3W O 0.41392(13) 0.41392(13) 0.7232(2) 0.059(5) Uani 1 2 d S T P . .
O16L O 0.43376(16) 0.40750(16) 0.79416(15) 0.063(4) Uani 1 1 d . . . . .
O2L O 0.52897(16) 0.42834(16) 0.57676(17) 0.065(4) Uani 1 1 d . . . . .
O2W O 0.50252(14) 0.43596(13) 0.69691(14) 0.059(4) Uani 1 1 d . . . . .
O4W O 0.52658(14) 0.41513(14) 0.64121(14) 0.060(4) Uani 1 1 d . . . . .
O7L O 0.50418(18) 0.43570(17) 0.62015(16) 0.063(4) Uani 1 1 d . . . . .
O4L O 0.47636(17) 0.38175(19) 0.6140(2) 0.073(5) Uani 1 1 d . . . . .
O11L O 0.48684(15) 0.46542(14) 0.71586(15) 0.058(4) Uani 1 1 d . . . . .
O4B O 0.42117(18) 0.42117(18) 0.82883(18) 0.060(9) Uani 1 6 d S T P . .
O5L O 0.4913(2) 0.4033(2) 0.63103(19) 0.085(6) Uani 1 1 d . . . . .
O3L O 0.53582(16) 0.41769(16) 0.60504(18) 0.072(4) Uani 1 1 d . . . . .
C32 C 0.41260(11) 0.36076(13) 0.83740(11) 0.054(8) Uani 1 2 d DS TU P . .
O3B O 0.45061(13) 0.45061(13) 0.7057(2) 0.056(5) Uani 1 2 d S T P . .
O14L O 0.44927(19) 0.42276(18) 0.73274(18) 0.081(4) Uani 1 1 d . U . . .
O6L O 0.49367(19) 0.44615(19) 0.5931(2) 0.079(5) Uani 1 1 d . . . . .
O9L O 0.40178(18) 0.37630(18) 0.65706(19) 0.080(5) Uani 1 1 d . U . . .
O1L O 0.59996(16) 0.40165(18) 0.62112(17) 0.087(5) Uani 1 1 d . . . . .
O7W O 0.375000 0.375000 0.6830(3) 0.086(9) Uani 1 4 d S T P . .
O1B O 0.500000 0.40606(16) 0.59394(16) 0.068(5) Uani 1 2 d S TU P . .
C24 C 0.48023(14) 0.50363(12) 0.74637(12) 0.040(8) Uani 1 2 d DS TU P . .
H24 H 0.469734 0.509028 0.740972 0.048 Uiso 1 2 calc R U P . .
O5W O 0.34196(17) 0.40804(17) 0.6012(2) 0.100(7) Uani 1 2 d S T P . .
C31 C 0.42082(16) 0.3773(2) 0.82918(16) 0.063(10) Uani 1 2 d DS TU P . .
C13 C 0.4797(3) 0.3916(3) 0.6285(3) 0.059(7) Uani 1 1 d D U . . .
C30 C 0.4507(2) 0.4076(3) 0.7993(2) 0.052(9) Uani 1 2 d DS TU P . .
C18 C 0.4356(2) 0.39226(19) 0.6669(2) 0.066(6) Uani 1 1 d DG U . . .
H18 H 0.426121 0.392861 0.675708 0.080 Uiso 1 1 calc R U . . .
C20 C 0.4521(3) 0.40111(16) 0.67002(16) 0.052(6) Uani 1 1 d DG U . . .
C19 C 0.46597(17) 0.40023(17) 0.6571(2) 0.060(6) Uani 1 1 d DG U . . .
H19 H 0.477244 0.406277 0.659237 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4633(2) 0.3905(2) 0.6410(2) 0.045(6) Uani 1 1 d DG U . . .
C15 C 0.4468(3) 0.38165(15) 0.63784(17) 0.058(6) Uani 1 1 d DG U . . .
H15 H 0.445037 0.375006 0.626838 0.069 Uiso 1 1 calc R U . . .
C16 C 0.43297(18) 0.38253(15) 0.6508(3) 0.084(7) Uani 1 1 d DG U . . .
C27 C 0.49053(18) 0.4228(3) 0.75947(18) 0.049(7) Uani 1 2 d DS TU P . .
H27 H 0.499155 0.427202 0.750845 0.059 Uiso 1 2 calc R U P . .
C29 C 0.46464(19) 0.41277(16) 0.78536(19) 0.031(7) Uani 1 2 d DS TU P . .
C28 C 0.45951(17) 0.41495(16) 0.76713(18) 0.036(5) Uani 1 1 d D U . . .
H28 H 0.447128 0.413312 0.763629 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4680(2) 0.4680(2) 0.6690(3) 0.054(10) Uani 1 2 d DS TU P . .
C8 C 0.48226(17) 0.45893(17) 0.6200(2) 0.045(6) Uani 1 1 d D U . . .
C7 C 0.4948(3) 0.4470(3) 0.6093(4) 0.062(7) Uani 1 1 d D U . . .
C21 C 0.4523(4) 0.4118(3) 0.6874(3) 0.060(7) Uani 1 1 d D U . . .
C10 C 0.48117(14) 0.45791(14) 0.6391(2) 0.051(6) Uani 1 1 d D U . . .
H10 H 0.488723 0.449579 0.645525 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4662(4) 0.4236(3) 0.7352(3) 0.065(6) Uani 1 1 d D U . . .
C26 C 0.47258(18) 0.4195(2) 0.75407(18) 0.054(6) Uani 1 1 d D U . . .
C33 C 0.42038(15) 0.35303(13) 0.85303(13) 0.070(9) Uani 1 2 d DS TU P . .
H33 H 0.430915 0.358387 0.858387 0.084 Uiso 1 2 calc R U P . .
C6 C 0.5404(3) 0.4232(2) 0.5896(4) 0.062(7) Uani 1 1 d D U . . .
O6W O 0.500000 0.44537(17) 0.55463(17) 0.117(7) Uani 1 2 d S T P . .
C22 C 0.47955(16) 0.47955(16) 0.7221(2) 0.057(8) Uani 1 2 d DS TU P . .
C9 C 0.4711(2) 0.4711(2) 0.6105(3) 0.066(9) Uani 1 2 d DS TU P . .
H9 H 0.471686 0.471686 0.597550 0.079 Uiso 1 2 calc R U P . .
C23 C 0.48796(11) 0.48796(11) 0.73866(12) 0.036(7) Uani 1 2 d DS TU P . .
C3 C 0.5723(2) 0.4145(2) 0.5958(2) 0.091(8) Uani 1 1 d D U . . .
H3 H 0.568654 0.412151 0.608014 0.109 Uiso 1 1 calc R U . . .
C11 C 0.46906(12) 0.46906(12) 0.6486(3) 0.045(8) Uani 1 2 d DS TU P . .
C5 C 0.5595(2) 0.42043(17) 0.5829(2) 0.082(7) Uani 1 1 d D U . . .
C17 C 0.4155(3) 0.3726(2) 0.6464(3) 0.091(9) Uani 1 1 d D U . . .
C2 C 0.5905(2) 0.4121(3) 0.5905(2) 0.077(9) Uani 1 2 d DS TU P . .
C4 C 0.5651(2) 0.4240(3) 0.5651(2) 0.070(9) Uani 1 2 d DS TU P . .
H4 H 0.556618 0.429021 0.556618 0.084 Uiso 1 2 calc R U P . .
C1 C 0.6042(3) 0.4059(4) 0.6042(3) 0.099(11) Uani 1 2 d DS TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O1W 2.12(2) . ?
Fe01 O17L 2.04(2) . ?
Fe01 O17L 2.04(2) 110 ?
Fe01 O16L 1.966(19) 110 ?
Fe01 O16L 1.966(19) . ?
Fe01 O4B 1.927(15) . ?
Fe02 O15L 2.004(19) . ?
Fe02 O10L 2.04(2) . ?
Fe02 O12L 2.06(2) . ?
Fe02 O2W 2.058(19) . ?
Fe02 O11L 2.055(19) . ?
Fe02 O3B 1.945(17) . ?
Fe03 O13L 1.92(2) 110 ?
Fe03 O13L 1.92(2) . ?
Fe03 O3W 2.11(2) . ?
Fe03 O3B 1.89(2) . ?
Fe03 O14L 1.96(2) . ?
Fe03 O14L 1.96(2) 110 ?
Fe04 O4W 2.14(2) . ?
Fe04 O7L 1.95(2) . ?
Fe04 O4L 2.00(2) 19_666 ?
Fe04 O5L 1.99(2) . ?
Fe04 O3L 1.94(2) . ?
Fe04 O1B 1.889(17) . ?
Fe05 O2B 1.941(19) . ?
Fe05 O8L 2.06(2) 26_554 ?
Fe05 O8L 2.06(2) 110 ?
Fe05 O1L 2.01(2) 101_666 ?
Fe05 O1L 2.01(2) 41_445 ?
Fe05 O5W 2.03(2) . ?
Fe06 O2L 2.14(2) . ?
Fe06 O2L 2.14(2) 19_666 ?
Fe06 O6L 2.09(2) 19_666 ?
Fe06 O6L 2.09(2) . ?
Fe06 O1B 1.98(2) . ?
Fe06 O6W 2.09(2) . ?
Fe07 O2B 1.90(2) . ?
Fe07 O9L 1.97(2) . ?
Fe07 O9L 1.97(2) 110 ?
Fe07 O9L 1.97(2) 157_665 ?
Fe07 O9L 1.97(2) 26_554 ?
Fe07 O7W 2.08(3) . ?
O15L C25 1.26(2) . ?
O10L C12 1.246(17) . ?
O13L C21 1.21(2) . ?
O17L C31 1.243(16) . ?
O12L C21 1.29(3) . ?
O8L C17 1.27(2) . ?
O16L C30 1.297(16) . ?
O2L C6 1.31(2) . ?
O7L C7 1.34(2) . ?
O4L C13 1.30(2) . ?
O11L C22 1.250(15) . ?
O5L C13 1.22(2) . ?
O3L C6 1.25(2) . ?
C32 C31 1.48(2) . ?
C32 C33 1.398(12) . ?
C32 C33 1.398(11) 58_545 ?
O14L C25 1.25(2) . ?
O6L C7 1.19(2) . ?
O9L C17 1.30(2) . ?
O1L C1 1.316(19) . ?
C24 H24 0.9500 . ?
C24 C23 1.398(12) 83_456 ?
C24 C23 1.398(11) . ?
C13 C14 1.510(19) . ?
C30 C29 1.49(2) . ?
C18 H18 0.9500 . ?
C18 C20 1.3900 . ?
C18 C16 1.3900 . ?
C20 C19 1.3900 . ?
C20 C21 1.494(19) . ?
C19 H19 0.9500 . ?
C19 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.50(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.393(14) 190_657 ?
C27 C26 1.393(14) . ?
C29 C28 1.395(14) . ?
C29 C28 1.395(14) 190_657 ?
C28 H28 0.9500 . ?
C28 C26 1.393(15) . ?
C12 C11 1.50(2) . ?
C8 C7 1.496(19) . ?
C8 C10 1.397(15) . ?
C8 C9 1.396(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(14) . ?
C25 C26 1.486(19) . ?
C33 H33 0.9500 . ?
C6 C5 1.495(19) . ?
C22 C23 1.49(2) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C3 C5 1.398(16) . ?
C3 C2 1.400(14) . ?
C5 C4 1.391(15) . ?
C2 C1 1.48(2) . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O17L Fe01 O1W 84.7(4) 110 . ?
O17L Fe01 O1W 84.7(4) . . ?
O17L Fe01 O17L 88.0(6) . 110 ?
O16L Fe01 O1W 85.1(4) 110 . ?
O16L Fe01 O1W 85.1(4) . . ?
O16L Fe01 O17L 91.3(5) 110 110 ?
O16L Fe01 O17L 169.8(5) . 110 ?
O16L Fe01 O17L 169.8(5) 110 . ?
O16L Fe01 O17L 91.3(5) . . ?
O16L Fe01 O16L 87.5(7) . 110 ?
O4B Fe01 O1W 179.2(9) . . ?
O4B Fe01 O17L 94.7(6) . . ?
O4B Fe01 O17L 94.7(6) . 110 ?
O4B Fe01 O16L 95.4(6) . 110 ?
O4B Fe01 O16L 95.4(6) . . ?
O15L Fe02 O10L 170.0(5) . . ?
O15L Fe02 O12L 90.9(4) . . ?
O15L Fe02 O2W 84.8(4) . . ?
O15L Fe02 O11L 85.9(4) . . ?
O10L Fe02 O12L 87.3(4) . . ?
O10L Fe02 O2W 85.4(4) . . ?
O10L Fe02 O11L 95.0(4) . . ?
O12L Fe02 O2W 88.5(5) . . ?
O11L Fe02 O12L 174.1(5) . . ?
O11L Fe02 O2W 86.2(4) . . ?
O3B Fe02 O15L 94.4(5) . . ?
O3B Fe02 O10L 95.4(5) . . ?
O3B Fe02 O12L 89.8(5) . . ?
O3B Fe02 O2W 178.1(5) . . ?
O3B Fe02 O11L 95.4(5) . . ?
O13L Fe03 O13L 85.9(8) 110 . ?
O13L Fe03 O3W 82.2(6) . . ?
O13L Fe03 O3W 82.2(6) 110 . ?
O13L Fe03 O14L 167.3(6) . 110 ?
O13L Fe03 O14L 91.2(6) 110 110 ?
O13L Fe03 O14L 167.3(6) 110 . ?
O13L Fe03 O14L 91.2(6) . . ?
O3B Fe03 O13L 97.7(6) . . ?
O3B Fe03 O13L 97.7(6) . 110 ?
O3B Fe03 O3W 179.8(8) . . ?
O3B Fe03 O14L 95.0(5) . . ?
O3B Fe03 O14L 95.0(5) . 110 ?
O14L Fe03 O3W 85.2(5) . . ?
O14L Fe03 O3W 85.2(5) 110 . ?
O14L Fe03 O14L 88.9(8) . 110 ?
O7L Fe04 O4W 82.8(5) . . ?
O7L Fe04 O4L 165.1(6) . 19_666 ?
O7L Fe04 O5L 85.4(5) . . ?
O4L Fe04 O4W 82.5(5) 19_666 . ?
O5L Fe04 O4W 86.3(5) . . ?
O5L Fe04 O4L 91.1(5) . 19_666 ?
O3L Fe04 O4W 84.2(5) . . ?
O3L Fe04 O7L 95.7(5) . . ?
O3L Fe04 O4L 85.3(5) . 19_666 ?
O3L Fe04 O5L 170.2(6) . . ?
O1B Fe04 O4W 177.8(6) . . ?
O1B Fe04 O7L 98.7(5) . . ?
O1B Fe04 O4L 95.9(6) . 19_666 ?
O1B Fe04 O5L 92.2(5) . . ?
O1B Fe04 O3L 97.2(5) . . ?
O2B Fe05 O8L 92.8(5) . 110 ?
O2B Fe05 O8L 92.8(5) . 26_554 ?
O2B Fe05 O1L 94.3(5) . 101_666 ?
O2B Fe05 O1L 94.3(5) . 41_445 ?
O2B Fe05 O5W 178.3(8) . . ?
O8L Fe05 O8L 91.3(7) 110 26_554 ?
O1L Fe05 O8L 172.4(6) 41_445 110 ?
O1L Fe05 O8L 85.7(5) 41_445 26_554 ?
O1L Fe05 O8L 172.4(6) 101_666 26_554 ?
O1L Fe05 O8L 85.7(5) 101_666 110 ?
O1L Fe05 O1L 96.5(8) 41_445 101_666 ?
O1L Fe05 O5W 86.9(5) 41_445 . ?
O1L Fe05 O5W 86.9(5) 101_666 . ?
O5W Fe05 O8L 86.0(5) . 110 ?
O5W Fe05 O8L 86.0(5) . 26_554 ?
O2L Fe06 O2L 176.7(8) 19_666 . ?
O6L Fe06 O2L 95.6(5) 19_666 19_666 ?
O6L Fe06 O2L 84.1(5) . 19_666 ?
O6L Fe06 O2L 95.6(5) . . ?
O6L Fe06 O2L 84.1(5) 19_666 . ?
O6L Fe06 O6L 172.5(9) 19_666 . ?
O1B Fe06 O2L 91.7(4) . . ?
O1B Fe06 O2L 91.7(4) . 19_666 ?
O1B Fe06 O6L 93.8(4) . . ?
O1B Fe06 O6L 93.8(4) . 19_666 ?
O1B Fe06 O6W 180.0(7) . . ?
O6W Fe06 O2L 88.3(4) . . ?
O6W Fe06 O2L 88.3(4) . 19_666 ?
O6W Fe06 O6L 86.2(4) . 19_666 ?
O6W Fe06 O6L 86.2(4) . . ?
O2B Fe07 O9L 95.2(5) . 26_554 ?
O2B Fe07 O9L 95.2(5) . 157_665 ?
O2B Fe07 O9L 95.2(5) . . ?
O2B Fe07 O9L 95.2(5) . 110 ?
O2B Fe07 O7W 180.0 . . ?
O9L Fe07 O9L 95.0(8) 110 26_554 ?
O9L Fe07 O9L 84.0(8) 26_554 157_665 ?
O9L Fe07 O9L 84.0(8) 110 . ?
O9L Fe07 O9L 169.6(9) 26_554 . ?
O9L Fe07 O9L 95.1(8) 157_665 . ?
O9L Fe07 O9L 169.6(9) 110 157_665 ?
O9L Fe07 O7W 84.8(5) 157_665 . ?
O9L Fe07 O7W 84.8(5) 26_554 . ?
O9L Fe07 O7W 84.8(5) . . ?
O9L Fe07 O7W 84.8(5) 110 . ?
C25 O15L Fe02 130.0(12) . . ?
C12 O10L Fe02 132.0(15) . . ?
C21 O13L Fe03 131.7(15) . . ?
Fe05 O2B Fe05 117.3(10) 26_554 . ?
Fe07 O2B Fe05 121.4(5) . . ?
Fe07 O2B Fe05 121.4(5) . 26_554 ?
C31 O17L Fe01 132.0(12) . . ?
C21 O12L Fe02 133.7(12) . . ?
C17 O8L Fe05 134.8(13) . 26_554 ?
C30 O16L Fe01 133.4(13) . . ?
C6 O2L Fe06 130.5(12) . . ?
C7 O7L Fe04 130.2(11) . . ?
C13 O4L Fe04 127.9(13) . 19_666 ?
C22 O11L Fe02 130.9(11) . . ?
Fe01 O4B Fe01 120.00(2) . 32_645 ?
Fe01 O4B Fe01 120.00(2) 83_456 32_645 ?
Fe01 O4B Fe01 120.00(2) . 83_456 ?
C13 O5L Fe04 130.9(15) . . ?
C6 O3L Fe04 133.7(13) . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 C31 119.9(4) 58_545 . ?
C33 C32 C33 120.2(7) 58_545 . ?
Fe02 O3B Fe02 117.0(7) . 110 ?
Fe03 O3B Fe02 121.5(4) . . ?
Fe03 O3B Fe02 121.5(4) . 110 ?
C25 O14L Fe03 132.4(14) . . ?
C7 O6L Fe06 131.3(16) . . ?
C17 O9L Fe07 134.8(13) . . ?
C1 O1L Fe05 138.7(15) . 105_666 ?
Fe04 O1B Fe04 123.5(9) 19_666 . ?
Fe04 O1B Fe06 118.3(5) . . ?
Fe04 O1B Fe06 118.3(5) 19_666 . ?
C23 C24 H24 120.0 . . ?
C23 C24 H24 120.0 83_456 . ?
C23 C24 C23 119.9(7) 83_456 . ?
O17L C31 O17L 127(2) . 190_657 ?
O17L C31 C32 115.1(10) 190_657 . ?
O17L C31 C32 115.1(10) . . ?
O4L C13 C14 108.1(19) . . ?
O5L C13 O4L 130(2) . . ?
O5L C13 C14 120(2) . . ?
O16L C30 O16L 124(2) 190_657 . ?
O16L C30 C29 117.3(11) 190_657 . ?
O16L C30 C29 117.3(11) . . ?
C20 C18 H18 120.0 . . ?
C20 C18 C16 120.0 . . ?
C16 C18 H18 120.0 . . ?
C18 C20 C21 113.2(18) . . ?
C19 C20 C18 120.0 . . ?
C19 C20 C21 126.7(18) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C14 120.0 . . ?
C14 C19 H19 120.0 . . ?
C19 C14 C13 112.0(17) . . ?
C19 C14 C15 120.0 . . ?
C15 C14 C13 127.9(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C18 C16 C17 123.0(17) . . ?
C15 C16 C18 120.0 . . ?
C15 C16 C17 117.0(17) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 H27 119.8 190_657 . ?
C26 C27 C26 120.4(13) . 190_657 ?
C28 C29 C30 119.9(7) 190_657 . ?
C28 C29 C30 119.9(6) . . ?
C28 C29 C28 120.1(13) 190_657 . ?
C29 C28 H28 120.0 . . ?
C26 C28 C29 119.9(9) . . ?
C26 C28 H28 120.0 . . ?
O10L C12 O10L 126(3) . 110 ?
O10L C12 C11 117.1(13) . . ?
O10L C12 C11 117.1(13) 110 . ?
C10 C8 C7 121.9(14) . . ?
C9 C8 C7 118.1(15) . . ?
C9 C8 C10 120.0(9) . . ?
O7L C7 C8 111.3(19) . . ?
O6L C7 O7L 126.9(19) . . ?
O6L C7 C8 121(2) . . ?
O13L C21 O12L 126.4(19) . . ?
O13L C21 C20 125(2) . . ?
O12L C21 C20 107(2) . . ?
C8 C10 H10 119.9 . . ?
C11 C10 C8 120.2(9) . . ?
C11 C10 H10 119.9 . . ?
O15L C25 C26 115(2) . . ?
O14L C25 O15L 128.8(18) . . ?
O14L C25 C26 116(2) . . ?
C27 C26 C28 119.6(9) . . ?
C27 C26 C25 121.8(15) . . ?
C28 C26 C25 117.9(14) . . ?
C32 C33 C32 119.8(7) 79 . ?
C32 C33 H33 120.1 . . ?
C32 C33 H33 120.1 79 . ?
O2L C6 C5 114(2) . . ?
O3L C6 O2L 124.8(18) . . ?
O3L C6 C5 120(2) . . ?
O11L C22 O11L 125.0(18) 110 . ?
O11L C22 C23 117.5(9) . . ?
O11L C22 C23 117.5(9) 110 . ?
C8 C9 C8 119.8(14) 110 . ?
C8 C9 H9 120.1 110 . ?
C8 C9 H9 120.1 . . ?
C24 C23 C24 120.1(7) 32_645 . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 C22 120.0(3) 32_645 . ?
C5 C3 H3 120.3 . . ?
C5 C3 C2 119.5(9) . . ?
C2 C3 H3 120.3 . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 C12 120.1(7) 110 . ?
C10 C11 C10 119.8(13) 110 . ?
C3 C5 C6 116.6(14) . . ?
C4 C5 C6 123.7(16) . . ?
C4 C5 C3 119.6(9) . . ?
O8L C17 O9L 121.8(18) . . ?
O8L C17 C16 120(2) . . ?
O9L C17 C16 115.5(19) . . ?
C3 C2 C3 120.5(14) 120 . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 C1 119.7(7) 120 . ?
C5 C4 C5 120.9(14) 120 . ?
C5 C4 H4 119.5 120 . ?
C5 C4 H4 119.5 . . ?
O1L C1 O1L 113(2) 120 . ?
O1L C1 C2 123.3(12) 120 . ?
O1L C1 C2 123.3(12) . . ?

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 O17L C31 O17L -7(3) . . . 190_657 ?
Fe01 O17L C31 C32 154.0(9) . . . . ?
Fe01 O16L C30 O16L 10(3) . . . 190_657 ?
Fe01 O16L C30 C29 -154.4(9) . . . . ?
Fe02 O15L C25 O14L 10(3) . . . . ?
Fe02 O15L C25 C26 -159.5(11) . . . . ?
Fe02 O10L C12 O10L 17(3) . . . 110 ?
Fe02 O10L C12 C11 -157.5(9) . . . . ?
Fe02 O12L C21 O13L -8(3) . . . . ?
Fe02 O12L C21 C20 158.6(10) . . . . ?
Fe02 O11L C22 O11L -26(3) . . . 110 ?
Fe02 O11L C22 C23 151.7(8) . . . . ?
Fe03 O13L C21 O12L 11(3) . . . . ?
Fe03 O13L C21 C20 -152.8(13) . . . . ?
Fe03 O14L C25 O15L -11(3) . . . . ?
Fe03 O14L C25 C26 159.0(12) . . . . ?
Fe04 O7L C7 O6L -21(3) . . . . ?
Fe04 O7L C7 C8 146.3(12) . . . . ?
Fe04 O4L C13 O5L -8(3) 19_666 . . . ?
Fe04 O4L C13 C14 156.2(10) 19_666 . . . ?
Fe04 O5L C13 O4L -9(3) . . . . ?
Fe04 O5L C13 C14 -171.5(10) . . . . ?
Fe04 O3L C6 O2L 11(3) . . . . ?
Fe04 O3L C6 C5 -155.5(10) . . . . ?
Fe05 O8L C17 O9L 9(3) 26_554 . . . ?
Fe05 O8L C17 C16 -152.6(10) 26_554 . . . ?
Fe05 O1L C1 O1L -20(4) 105_666 . . 120 ?
Fe05 O1L C1 C2 151.1(18) 105_666 . . . ?
Fe06 O2L C6 O3L -12(2) . . . . ?
Fe06 O2L C6 C5 154.9(8) . . . . ?
Fe06 O6L C7 O7L 15(3) . . . . ?
Fe06 O6L C7 C8 -151.6(13) . . . . ?
Fe07 O9L C17 O8L -7(3) . . . . ?
Fe07 O9L C17 C16 156.0(10) . . . . ?
O15L C25 C26 C27 1(3) . . . . ?
O15L C25 C26 C28 172.0(14) . . . . ?
O10L C12 C11 C10 177.4(17) . . . 110 ?
O10L C12 C11 C10 -177.5(17) 110 . . . ?
O10L C12 C11 C10 -2.2(16) . . . . ?
O10L C12 C11 C10 2.2(16) 110 . . 110 ?
O13L Fe03 O3B Fe02 47.0(9) 110 . . 110 ?
O13L Fe03 O3B Fe02 133.9(8) . . . 110 ?
O13L Fe03 O3B Fe02 -133.9(8) 110 . . . ?
O13L Fe03 O3B Fe02 -47.0(9) . . . . ?
O16L C30 C29 C28 8.1(15) 190_657 . . 190_657 ?
O16L C30 C29 C28 173.5(16) . . . 190_657 ?
O16L C30 C29 C28 -8.1(15) . . . . ?
O16L C30 C29 C28 -173.5(16) 190_657 . . . ?
O2L C6 C5 C3 -178.6(15) . . . . ?
O2L C6 C5 C4 3.8(16) . . . . ?
O7L Fe04 O1B Fe04 -135.5(4) . . . 19_666 ?
O7L Fe04 O1B Fe06 44.5(4) . . . . ?
O4L Fe04 O1B Fe04 41.6(4) 19_666 . . 19_666 ?
O4L Fe04 O1B Fe06 -138.4(4) 19_666 . . . ?
O4L C13 C14 C19 178.1(11) . . . . ?
O4L C13 C14 C15 -3.8(19) . . . . ?
O11L C22 C23 C24 1.3(13) . . . 32_645 ?
O11L C22 C23 C24 -1.3(13) 110 . . . ?
O11L C22 C23 C24 179.1(15) 110 . . 32_645 ?
O11L C22 C23 C24 -179.1(15) . . . . ?
O5L Fe04 O1B Fe04 -49.8(4) . . . 19_666 ?
O5L Fe04 O1B Fe06 130.2(4) . . . . ?
O5L C13 C14 C19 -16(2) . . . . ?
O5L C13 C14 C15 162.1(15) . . . . ?
O3L Fe04 O1B Fe04 127.6(4) . . . 19_666 ?
O3L Fe04 O1B Fe06 -52.4(4) . . . . ?
O3L C6 C5 C3 -10.9(13) . . . . ?
O3L C6 C5 C4 171.5(19) . . . . ?
O14L Fe03 O3B Fe02 -134.2(8) . . . 110 ?
O14L Fe03 O3B Fe02 -44.9(9) 110 . . 110 ?
O14L Fe03 O3B Fe02 44.9(9) . . . . ?
O14L Fe03 O3B Fe02 134.2(8) 110 . . . ?
O14L C25 C26 C27 -169.6(18) . . . . ?
O14L C25 C26 C28 1(2) . . . . ?
O9L Fe07 O2B Fe05 47.8(4) 26_554 . . . ?
O9L Fe07 O2B Fe05 132.2(4) 157_665 . . . ?
O9L Fe07 O2B Fe05 -132.2(4) . . . . ?
O9L Fe07 O2B Fe05 -47.8(4) 110 . . . ?
O9L Fe07 O2B Fe05 -47.8(4) 157_665 . . 26_554 ?
O9L Fe07 O2B Fe05 132.2(4) 110 . . 26_554 ?
O9L Fe07 O2B Fe05 47.8(4) . . . 26_554 ?
O9L Fe07 O2B Fe05 -132.2(4) 26_554 . . 26_554 ?
C31 C32 C33 C32 -179.8(10) . . . 79 ?
C13 C14 C15 C16 -178.0(12) . . . . ?
C30 C29 C28 C26 -179.2(11) . . . . ?
C18 C20 C19 C14 0.0 . . . . ?
C18 C20 C21 O13L -6(2) . . . . ?
C18 C20 C21 O12L -172.9(11) . . . . ?
C18 C16 C17 O8L 174.5(13) . . . . ?
C18 C16 C17 O9L 11.6(15) . . . . ?
C20 C18 C16 C15 0.0 . . . . ?
C20 C18 C16 C17 -179.9(6) . . . . ?
C20 C19 C14 C13 178.3(11) . . . . ?
C20 C19 C14 C15 0.0 . . . . ?
C19 C20 C21 O13L 170.4(17) . . . . ?
C19 C20 C21 O12L 3.6(19) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C18 0.0 . . . . ?
C14 C15 C16 C17 179.9(6) . . . . ?
C15 C16 C17 O8L -5.4(15) . . . . ?
C15 C16 C17 O9L -168.3(13) . . . . ?
C16 C18 C20 C19 0.0 . . . . ?
C16 C18 C20 C21 176.8(11) . . . . ?
C29 C28 C26 C27 -3(2) . . . . ?
C29 C28 C26 C25 -173.8(12) . . . . ?
C28 C29 C28 C26 -0.8(18) 190_657 . . . ?
C8 C10 C11 C12 -179.9(11) . . . . ?
C8 C10 C11 C10 0.5(19) . . . 110 ?
C7 C8 C10 C11 -178.9(12) . . . . ?
C7 C8 C9 C8 179.0(12) . . . 110 ?
C21 C20 C19 C14 -176.3(13) . . . . ?
C10 C8 C7 O7L 1(2) . . . . ?
C10 C8 C7 O6L 169.0(18) . . . . ?
C10 C8 C9 C8 1(3) . . . 110 ?
C26 C27 C26 C28 7(3) 190_657 . . . ?
C26 C27 C26 C25 177.3(13) 190_657 . . . ?
C33 C32 C31 O17L 171.5(16) 58_545 . . 190_657 ?
C33 C32 C31 O17L 7.9(13) 58_545 . . . ?
C33 C32 C31 O17L -171.5(16) . . . . ?
C33 C32 C31 O17L -7.9(13) . . . 190_657 ?
C33 C32 C33 C32 1(2) 58_545 . . 79 ?
C6 C5 C4 C5 -177.2(12) . . . 120 ?
C9 C8 C7 O7L -177.8(16) . . . . ?
C9 C8 C7 O6L -9(3) . . . . ?
C9 C8 C10 C11 -1(2) . . . . ?
C23 C24 C23 C24 -1.3(19) 83_456 . . 32_645 ?
C23 C24 C23 C22 179.1(9) 83_456 . . . ?
C3 C5 C4 C5 5(3) . . . 120 ?
C3 C2 C1 O1L 3(4) . . . . ?
C3 C2 C1 O1L -173(2) 120 . . . ?
C3 C2 C1 O1L 173(2) . . . 120 ?
C3 C2 C1 O1L -3(4) 120 . . 120 ?
C5 C3 C2 C3 -4(3) . . . 120 ?
C5 C3 C2 C1 179.8(18) . . . . ?
C2 C3 C5 C6 -178.3(15) . . . . ?
C2 C3 C5 C4 -1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_mil100_sample3_mc_mc2_sg225_unmerged_a_solventmask
_database_code_depnum_ccdc_archive 'CCDC 2353478'
loop_
_audit_author_name
_audit_author_address
'Elke De Zitter'
;Centre national de la recherche scientifique (CNRS), Institut de Biologie Structurale (IBS)
France
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_audit_creation_date             2024-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MIL100(Fe)
_chemical_formula_moiety         'C25.5 H8.5 Fe4.25 O22.667'
_chemical_formula_sum            'C25.50 H8.50 Fe4.25 O22.67'
_chemical_formula_weight         914.85
_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 0.0037 0.0023 '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 0.3087 1.1119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0122 0.0084 '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           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   72.89(16)
_cell_length_b                   72.89(16)
_cell_length_c                   72.89(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     387261(2534)
_cell_formula_units_Z            192
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       microcrystals
_exptl_crystal_F_000             87040
_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  0.3623
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            665282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        22.878
_diffrn_reflns_theta_max         22.878
_diffrn_reflns_theta_min         0.562
_diffrn_ambient_temperature      100.00
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'MD2 microdiffractometer with MK3 mini-kappa'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    
'0.010 mm x 0.005 mm (H*V, FWHM) KB focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.826
_diffrn_source                   'Synchrotron SOLEIL'
_diffrn_source_type              'U24 Undulator, PROXIMA-2 Beamline'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5779
_reflns_number_total             7717
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       MXCuBE
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0000005(1)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7717
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1143P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Fe02-O3W \\sim Fe03-O1W \\sim Fe04-O4W \\sim Fe05-O5W \\sim Fe06-O2W \\sim
Fe07-O6W \\sim Fe01-O7W
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Fe01) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C18(H18), C5(H5), C26(H26), C14(H14), C19(H19), C33(H33), C3(H3),
 C24(H24), C7(H7), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.70151(2) 0.80610(2) 0.27394(2) 0.1127(3) Uani 1 1 d D U . . .
Fe02 Fe 0.625000 0.625000 0.40275(3) 0.1158(5) Uani 1 4 d DS T P . .
Fe03 Fe 0.60889(2) 0.60889(2) 0.36430(2) 0.1124(4) Uani 1 2 d DS T P . .
Fe04 Fe 0.57477(2) 0.750000 0.32477(2) 0.1117(4) Uani 1 2 d DS T P . .
Fe05 Fe 0.61575(2) 0.73760(2) 0.33944(2) 0.1148(3) Uani 1 1 d D . . . .
Fe06 Fe 0.71390(2) 0.81603(2) 0.31603(2) 0.1164(4) Uani 1 2 d DS T P . .
Fe07 Fe 0.80749(2) 0.83949(2) 0.33949(2) 0.1238(5) Uani 1 2 d DS T P . .
O15L O 0.62443(5) 0.65177(6) 0.40707(6) 0.1119(11) Uani 1 1 d . . . . .
O8L O 0.59309(6) 0.75580(6) 0.30442(5) 0.1145(11) Uani 1 1 d . . . . .
O5L O 0.71582(5) 0.78516(5) 0.26342(5) 0.1092(11) Uani 1 1 d . . . . .
O16L O 0.63476(5) 0.66297(5) 0.38048(6) 0.1094(10) Uani 1 1 d . . . . .
O4L O 0.72448(5) 0.77184(6) 0.32061(6) 0.1128(11) Uani 1 1 d . . . . .
O17L O 0.62112(5) 0.65085(5) 0.34741(5) 0.1137(11) Uani 1 1 d . . . . .
O7L O 0.62025(5) 0.74579(5) 0.31439(5) 0.1083(10) Uani 1 1 d . . . . .
O9L O 0.57663(5) 0.72153(5) 0.32212(5) 0.1104(11) Uani 1 1 d . . . . .
O13L O 0.57884(5) 0.71793(6) 0.43795(5) 0.1121(11) Uani 1 1 d . . . . .
O6L O 0.67725(5) 0.79361(5) 0.27198(5) 0.1150(11) Uani 1 1 d . . . . .
O11L O 0.61867(6) 0.72637(5) 0.36367(6) 0.1167(11) Uani 1 1 d . . . . .
O14L O 0.58611(6) 0.68967(6) 0.44700(6) 0.1216(12) Uani 1 1 d . . . . .
O10L O 0.60479(6) 0.71412(5) 0.33184(6) 0.1181(12) Uani 1 1 d . . . . .
O2L O 0.79432(5) 0.81611(6) 0.34281(6) 0.1229(12) Uani 1 1 d . . . . .
O1L O 0.81669(6) 0.86493(6) 0.33826(6) 0.1217(12) Uani 1 1 d . . . . .
O3L O 0.73256(5) 0.80076(6) 0.32753(6) 0.1173(11) Uani 1 1 d . . . . .
O12L O 0.59811(6) 0.74125(6) 0.38085(5) 0.1172(11) Uani 1 1 d . . . . .
O4B O 0.625000 0.625000 0.37752(9) 0.1037(19) Uani 1 4 d S T P . .
O1B O 0.70566(7) 0.79879(5) 0.29879(5) 0.1061(14) Uani 1 2 d S T P . .
C22 C 0.72170(10) 0.77058(7) 0.27058(7) 0.103(2) Uani 1 2 d S T P . .
C31 C 0.82999(8) 0.87192(12) 0.32999(8) 0.109(2) Uani 1 2 d S T P . .
O3B O 0.59353(5) 0.750000 0.34353(5) 0.1059(14) Uani 1 2 d S T P . .
C9 C 0.62666(8) 0.66458(8) 0.39551(10) 0.1063(16) Uani 1 1 d . . . . .
C16 C 0.61020(9) 0.75539(8) 0.30405(8) 0.1040(15) Uani 1 1 d . . . . .
C25 C 0.73548(8) 0.78371(11) 0.32594(8) 0.1091(16) Uani 1 1 d . . . . .
O2B O 0.82894(8) 0.82894(8) 0.32894(8) 0.119(3) Uani 1 6 d S T P . .
C21 C 0.66954(11) 0.78188(7) 0.28188(7) 0.105(2) Uani 1 2 d S T P . .
C15 C 0.58880(10) 0.71011(8) 0.32738(8) 0.1047(15) Uani 1 1 d . . . . .
C10 C 0.60473(8) 0.64527(8) 0.34479(11) 0.107(2) Uani 1 2 d S T P . .
O1W O 0.59143(6) 0.59143(6) 0.35000(10) 0.150(2) Uani 1 2 d DS T P . .
C28 C 0.76733(8) 0.79047(8) 0.33653(8) 0.1078(16) Uani 1 1 d . . . . .
H28 H 0.763819 0.802916 0.338150 0.129 Uiso 1 1 calc R U . . .
O4W O 0.55494(6) 0.750000 0.30494(6) 0.152(2) Uani 1 2 d DS T P . .
C1 C 0.58728(8) 0.70321(10) 0.43642(9) 0.1093(16) Uani 1 1 d . . . . .
C17 C 0.62015(8) 0.76742(8) 0.29064(8) 0.1045(15) Uani 1 1 d . . . . .
C29 C 0.78546(8) 0.78546(8) 0.33932(11) 0.106(2) Uani 1 2 d S T P . .
C27 C 0.75430(8) 0.77774(8) 0.33146(8) 0.1042(15) Uani 1 1 d . . . . .
O7W O 0.69699(7) 0.81400(7) 0.24695(6) 0.1480(15) Uani 1 1 d D . . . .
C13 C 0.58305(8) 0.69034(8) 0.32944(8) 0.1042(15) Uani 1 1 d . . . . .
C18 C 0.61087(11) 0.77881(8) 0.27881(8) 0.104(2) Uani 1 2 d S T P . .
H18 H 0.597845 0.778507 0.278509 0.125 Uiso 1 2 calc R U P . .
C5 C 0.61908(8) 0.69690(9) 0.38796(8) 0.1064(16) Uani 1 1 d . . . . .
H5 H 0.626060 0.695633 0.377025 0.128 Uiso 1 1 calc R U . . .
C32 C 0.83697(7) 0.88983(11) 0.33697(7) 0.101(2) Uani 1 2 d S T P . .
C2 C 0.59935(7) 0.70098(8) 0.42009(7) 0.0985(14) Uani 1 1 d . . . . .
C4 C 0.61827(8) 0.68257(8) 0.40016(8) 0.1007(15) Uani 1 1 d . . . . .
C11 C 0.59079(8) 0.65921(8) 0.33758(11) 0.103(2) Uani 1 2 d S T P . .
C26 C 0.75974(8) 0.75974(8) 0.32873(11) 0.109(2) Uani 1 2 d S T P . .
H26 H 0.750933 0.750932 0.324908 0.131 Uiso 1 2 calc R U P . .
C30 C 0.79972(8) 0.79972(8) 0.34176(11) 0.112(2) Uani 1 2 d S T P . .
C14 C 0.56501(8) 0.68499(8) 0.32642(10) 0.105(2) Uani 1 2 d S T P . .
H14 H 0.556277 0.693722 0.322262 0.126 Uiso 1 2 calc R U P . .
C8 C 0.60897(9) 0.72820(8) 0.37767(9) 0.1053(15) Uani 1 1 d . . . . .
C19 C 0.63913(8) 0.76811(8) 0.29130(8) 0.1081(16) Uani 1 1 d . . . . .
H19 H 0.645582 0.760233 0.299438 0.130 Uiso 1 1 calc R U . . .
C20 C 0.64885(11) 0.78020(8) 0.28020(8) 0.106(2) Uani 1 2 d S T P . .
C33 C 0.85250(8) 0.89750(8) 0.32956(11) 0.108(2) Uani 1 2 d S T P . .
H33 H 0.858025 0.891975 0.319130 0.130 Uiso 1 2 calc R U P . .
C3 C 0.60848(8) 0.68486(8) 0.41623(8) 0.1037(16) Uani 1 1 d . . . . .
H3 H 0.608027 0.675092 0.424845 0.124 Uiso 1 1 calc R U . . .
C6 C 0.60989(8) 0.71318(8) 0.39136(8) 0.1048(16) Uani 1 1 d . . . . .
C24 C 0.74595(7) 0.74595(7) 0.26888(10) 0.101(2) Uani 1 2 d S T P . .
H24 H 0.740657 0.740657 0.279556 0.121 Uiso 1 2 calc R U P . .
C7 C 0.60022(7) 0.71522(8) 0.40767(8) 0.1048(16) Uani 1 1 d . . . . .
H7 H 0.594188 0.726472 0.410270 0.126 Uiso 1 1 calc R U . . .
C23 C 0.73805(11) 0.76132(8) 0.26132(8) 0.105(2) Uani 1 2 d S T P . .
C12 C 0.59578(8) 0.67725(8) 0.33482(7) 0.1061(15) Uani 1 1 d . . . . .
H12 H 0.608190 0.680793 0.336644 0.127 Uiso 1 1 calc R U . . .
O5W O 0.64193(8) 0.72379(9) 0.33474(9) 0.182(2) Uani 1 1 d D . . . .
O6W O 0.78357(11) 0.85151(8) 0.35151(8) 0.177(3) Uani 1 2 d DS T P . .
O2W O 0.72388(15) 0.83611(9) 0.33611(9) 0.219(4) Uani 1 2 d DS T P . .
O3W O 0.625000 0.625000 0.4325(2) 0.354(14) Uani 1 4 d DS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O5L 2.002(6) . ?
Fe01 O4L 1.986(6) 139_554 ?
Fe01 O13L 2.019(6) 127_656 ?
Fe01 O6L 1.994(6) . ?
Fe01 O1B 1.912(5) . ?
Fe01 O7W 2.076(6) . ?
Fe02 O15L 1.977(6) 110 ?
Fe02 O15L 1.977(6) . ?
Fe02 O15L 1.977(6) 50_564 ?
Fe02 O15L 1.977(6) 133_765 ?
Fe02 O4B 1.839(8) . ?
Fe02 O3W 2.169(15) . ?
Fe03 O16L 2.036(6) 133_765 ?
Fe03 O16L 2.036(6) 50_564 ?
Fe03 O17L 2.035(6) 133_765 ?
Fe03 O17L 2.035(6) 50_564 ?
Fe03 O4B 1.920(6) . ?
Fe03 O1W 2.079(8) . ?
Fe04 O8L 2.040(6) 22_564 ?
Fe04 O8L 2.040(6) . ?
Fe04 O9L 2.089(6) . ?
Fe04 O9L 2.089(6) 22_564 ?
Fe04 O3B 1.935(7) . ?
Fe04 O4W 2.044(8) . ?
Fe05 O7L 1.949(6) . ?
Fe05 O11L 1.958(6) . ?
Fe05 O10L 1.968(6) . ?
Fe05 O12L 1.997(6) 22_564 ?
Fe05 O3B 1.878(5) . ?
Fe05 O5W 2.184(8) . ?
Fe06 O14L 1.958(6) 22_564 ?
Fe06 O14L 1.958(6) 127_656 ?
Fe06 O3L 1.947(6) 139_554 ?
Fe06 O3L 1.947(6) . ?
Fe06 O1B 1.876(7) . ?
Fe06 O2W 2.194(10) . ?
Fe07 O2L 1.971(6) . ?
Fe07 O2L 1.971(6) 139_554 ?
Fe07 O1L 1.974(6) . ?
Fe07 O1L 1.974(6) 139_554 ?
Fe07 O2B 1.905(4) . ?
Fe07 O6W 2.138(9) . ?
O15L C9 1.269(8) . ?
O8L C16 1.248(7) . ?
O5L C22 1.259(5) . ?
O16L C9 1.250(7) . ?
O4L C25 1.242(8) . ?
O17L C10 1.277(6) . ?
O7L C16 1.263(7) . ?
O9L C15 1.275(7) . ?
O13L C1 1.242(7) . ?
O6L C21 1.252(5) . ?
O11L C8 1.249(7) . ?
O14L C1 1.255(8) . ?
O10L C15 1.244(7) . ?
O2L C30 1.261(6) . ?
O1L C31 1.250(6) . ?
O3L C25 1.266(8) . ?
O12L C8 1.259(7) . ?
C22 C23 1.527(11) . ?
C31 C32 1.490(12) . ?
C9 C4 1.486(9) . ?
C16 C17 1.501(8) . ?
C25 C27 1.494(9) . ?
C21 C20 1.518(12) . ?
C15 C13 1.509(9) . ?
C10 C11 1.530(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(7) . ?
C28 C27 1.379(8) . ?
C1 C2 1.490(9) . ?
C17 C18 1.375(7) . ?
C17 C19 1.385(8) . ?
C29 C30 1.480(12) . ?
C27 C26 1.384(7) . ?
C13 C14 1.389(7) . ?
C13 C12 1.388(8) . ?
C18 H18 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.373(8) . ?
C5 C6 1.385(8) . ?
C32 C33 1.373(6) 6_566 ?
C32 C33 1.373(6) . ?
C2 C3 1.379(8) . ?
C2 C7 1.379(8) . ?
C4 C3 1.382(8) . ?
C11 C12 1.379(8) 133_765 ?
C11 C12 1.379(7) . ?
C26 H26 0.9500 . ?
C14 H14 0.9500 . ?
C8 C6 1.483(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(8) . ?
C33 H33 0.9500 . ?
C3 H3 0.9500 . ?
C6 C7 1.390(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.375(6) . ?
C24 C23 1.375(6) 53_554 ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5L Fe01 O13L 173.62(17) . 127_656 ?
O5L Fe01 O7W 86.06(18) . . ?
O4L Fe01 O5L 86.41(16) 139_554 . ?
O4L Fe01 O13L 89.89(17) 139_554 127_656 ?
O4L Fe01 O6L 170.10(17) 139_554 . ?
O4L Fe01 O7W 85.04(19) 139_554 . ?
O13L Fe01 O7W 88.44(18) 127_656 . ?
O6L Fe01 O5L 94.94(16) . . ?
O6L Fe01 O13L 87.82(17) . 127_656 ?
O6L Fe01 O7W 85.28(18) . . ?
O1B Fe01 O5L 93.89(18) . . ?
O1B Fe01 O4L 95.05(19) . 139_554 ?
O1B Fe01 O13L 91.62(18) . 127_656 ?
O1B Fe01 O6L 94.63(18) . . ?
O1B Fe01 O7W 179.9(3) . . ?
O15L Fe02 O15L 86.1(2) . 133_765 ?
O15L Fe02 O15L 86.1(2) 110 50_564 ?
O15L Fe02 O15L 161.6(3) . 50_564 ?
O15L Fe02 O15L 90.9(2) . 110 ?
O15L Fe02 O15L 161.6(3) 110 133_765 ?
O15L Fe02 O15L 90.9(2) 133_765 50_564 ?
O15L Fe02 O3W 80.83(13) . . ?
O15L Fe02 O3W 80.82(13) 110 . ?
O15L Fe02 O3W 80.82(13) 133_765 . ?
O15L Fe02 O3W 80.82(13) 50_564 . ?
O4B Fe02 O15L 99.18(13) . 50_564 ?
O4B Fe02 O15L 99.18(13) . 133_765 ?
O4B Fe02 O15L 99.18(13) . 110 ?
O4B Fe02 O15L 99.17(13) . . ?
O4B Fe02 O3W 180.0 . . ?
O16L Fe03 O16L 91.2(2) 50_564 133_765 ?
O16L Fe03 O1W 87.16(19) 50_564 . ?
O16L Fe03 O1W 87.16(19) 133_765 . ?
O17L Fe03 O16L 171.93(17) 50_564 133_765 ?
O17L Fe03 O16L 171.93(17) 133_765 50_564 ?
O17L Fe03 O16L 85.09(15) 133_765 133_765 ?
O17L Fe03 O16L 85.09(15) 50_564 50_564 ?
O17L Fe03 O17L 97.7(2) 133_765 50_564 ?
O17L Fe03 O1W 85.52(18) 133_765 . ?
O17L Fe03 O1W 85.52(18) 50_564 . ?
O4B Fe03 O16L 92.79(18) . 50_564 ?
O4B Fe03 O16L 92.79(18) . 133_765 ?
O4B Fe03 O17L 94.53(16) . 133_765 ?
O4B Fe03 O17L 94.53(16) . 50_564 ?
O4B Fe03 O1W 179.9(3) . . ?
O8L Fe04 O8L 174.1(2) . 22_564 ?
O8L Fe04 O9L 95.52(15) 22_564 22_564 ?
O8L Fe04 O9L 95.51(15) . . ?
O8L Fe04 O9L 84.37(15) . 22_564 ?
O8L Fe04 O9L 84.38(15) 22_564 . ?
O8L Fe04 O4W 87.07(12) . . ?
O8L Fe04 O4W 87.07(12) 22_564 . ?
O9L Fe04 O9L 177.8(2) . 22_564 ?
O3B Fe04 O8L 92.93(12) . 22_564 ?
O3B Fe04 O8L 92.93(12) . . ?
O3B Fe04 O9L 91.11(11) . 22_564 ?
O3B Fe04 O9L 91.11(11) . . ?
O3B Fe04 O4W 180.00(17) . . ?
O4W Fe04 O9L 88.89(11) . 22_564 ?
O4W Fe04 O9L 88.89(11) . . ?
O7L Fe05 O11L 162.72(18) . . ?
O7L Fe05 O10L 94.06(17) . . ?
O7L Fe05 O12L 88.14(17) . 22_564 ?
O7L Fe05 O5W 81.2(2) . . ?
O11L Fe05 O10L 86.27(18) . . ?
O11L Fe05 O12L 88.68(18) . 22_564 ?
O11L Fe05 O5W 81.6(2) . . ?
O10L Fe05 O12L 169.77(18) . 22_564 ?
O10L Fe05 O5W 84.8(2) . . ?
O12L Fe05 O5W 85.6(2) 22_564 . ?
O3B Fe05 O7L 98.41(16) . . ?
O3B Fe05 O11L 98.71(16) . . ?
O3B Fe05 O10L 96.50(16) . . ?
O3B Fe05 O12L 93.05(15) . 22_564 ?
O3B Fe05 O5W 178.6(2) . . ?
O14L Fe06 O14L 85.5(3) 22_564 127_656 ?
O14L Fe06 O2W 81.5(3) 127_656 . ?
O14L Fe06 O2W 81.5(3) 22_564 . ?
O3L Fe06 O14L 163.4(2) 139_554 22_564 ?
O3L Fe06 O14L 163.4(2) . 127_656 ?
O3L Fe06 O14L 89.81(18) 139_554 127_656 ?
O3L Fe06 O14L 89.81(18) . 22_564 ?
O3L Fe06 O3L 90.2(3) . 139_554 ?
O3L Fe06 O2W 82.1(2) 139_554 . ?
O3L Fe06 O2W 82.1(2) . . ?
O1B Fe06 O14L 99.04(18) . 22_564 ?
O1B Fe06 O14L 99.04(17) . 127_656 ?
O1B Fe06 O3L 97.41(17) . 139_554 ?
O1B Fe06 O3L 97.41(17) . . ?
O1B Fe06 O2W 179.3(4) . . ?
O2L Fe07 O2L 88.6(3) . 139_554 ?
O2L Fe07 O1L 169.54(19) 139_554 139_554 ?
O2L Fe07 O1L 90.62(18) 139_554 . ?
O2L Fe07 O1L 90.61(18) . 139_554 ?
O2L Fe07 O1L 169.54(19) . . ?
O2L Fe07 O6W 84.7(2) . . ?
O2L Fe07 O6W 84.7(2) 139_554 . ?
O1L Fe07 O1L 88.3(3) 139_554 . ?
O1L Fe07 O6W 84.9(2) 139_554 . ?
O1L Fe07 O6W 84.9(2) . . ?
O2B Fe07 O2L 95.8(2) . 139_554 ?
O2B Fe07 O2L 95.8(2) . . ?
O2B Fe07 O1L 94.7(2) . . ?
O2B Fe07 O1L 94.7(2) . 139_554 ?
O2B Fe07 O6W 179.4(5) . . ?
C9 O15L Fe02 128.2(4) . . ?
C16 O8L Fe04 131.7(4) . . ?
C22 O5L Fe01 131.5(4) . . ?
C9 O16L Fe03 133.5(4) . 50_564 ?
C25 O4L Fe01 131.1(4) . 139_554 ?
C10 O17L Fe03 130.5(4) . 50_564 ?
C16 O7L Fe05 129.2(4) . . ?
C15 O9L Fe04 131.7(4) . . ?
C1 O13L Fe01 134.7(4) . 130_565 ?
C21 O6L Fe01 132.0(4) . . ?
C8 O11L Fe05 129.1(4) . . ?
C1 O14L Fe06 127.1(4) . 130_565 ?
C15 O10L Fe05 131.1(4) . . ?
C30 O2L Fe07 131.3(5) . . ?
C31 O1L Fe07 131.9(5) . . ?
C25 O3L Fe06 129.7(4) . . ?
C8 O12L Fe05 132.9(4) . 22_564 ?
Fe02 O4B Fe03 120.14(18) . . ?
Fe02 O4B Fe03 120.14(18) . 50_564 ?
Fe03 O4B Fe03 119.7(4) . 50_564 ?
Fe01 O1B Fe01 120.2(3) 139_554 . ?
Fe06 O1B Fe01 119.89(14) . . ?
Fe06 O1B Fe01 119.89(14) . 139_554 ?
O5L C22 O5L 125.7(7) 139_554 . ?
O5L C22 C23 117.1(3) 139_554 . ?
O5L C22 C23 117.1(3) . . ?
O1L C31 O1L 125.5(8) 168_554 . ?
O1L C31 C32 117.2(4) 168_554 . ?
O1L C31 C32 117.2(4) . . ?
Fe05 O3B Fe04 119.82(14) . . ?
Fe05 O3B Fe04 119.82(14) 22_564 . ?
Fe05 O3B Fe05 120.4(3) . 22_564 ?
O15L C9 C4 116.4(6) . . ?
O16L C9 O15L 125.0(5) . . ?
O16L C9 C4 118.5(6) . . ?
O8L C16 O7L 125.5(5) . . ?
O8L C16 C17 118.9(6) . . ?
O7L C16 C17 115.6(5) . . ?
O4L C25 O3L 127.1(5) . . ?
O4L C25 C27 118.3(6) . . ?
O3L C25 C27 114.6(6) . . ?
Fe07 O2B Fe07 119.994(11) . 33_554 ?
Fe07 O2B Fe07 119.994(11) 33_554 53_554 ?
Fe07 O2B Fe07 119.994(10) . 53_554 ?
O6L C21 O6L 125.8(7) 139_554 . ?
O6L C21 C20 117.0(4) . . ?
O6L C21 C20 117.0(4) 139_554 . ?
O9L C15 C13 117.4(6) . . ?
O10L C15 O9L 125.2(6) . . ?
O10L C15 C13 117.3(6) . . ?
O17L C10 O17L 125.0(7) 133_765 . ?
O17L C10 C11 117.5(4) . . ?
O17L C10 C11 117.5(4) 133_765 . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.3(6) . . ?
O13L C1 O14L 126.2(6) . . ?
O13L C1 C2 117.3(6) . . ?
O14L C1 C2 116.4(6) . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 C19 119.4(5) . . ?
C19 C17 C16 118.8(5) . . ?
C28 C29 C28 118.7(7) 110 . ?
C28 C29 C30 120.1(4) 110 . ?
C28 C29 C30 120.1(4) . . ?
C28 C27 C25 120.6(6) . . ?
C28 C27 C26 118.6(6) . . ?
C26 C27 C25 120.0(6) . . ?
C14 C13 C15 121.1(6) . . ?
C12 C13 C15 119.9(5) . . ?
C12 C13 C14 119.0(6) . . ?
C17 C18 C17 121.0(7) . 139_554 ?
C17 C18 H18 119.5 . . ?
C17 C18 H18 119.5 139_554 . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 C31 120.3(4) 6_566 . ?
C33 C32 C33 118.8(8) . 6_566 ?
C3 C2 C1 122.8(6) . . ?
C7 C2 C1 118.0(6) . . ?
C7 C2 C3 119.0(5) . . ?
C5 C4 C9 120.4(6) . . ?
C5 C4 C3 118.6(5) . . ?
C3 C4 C9 120.8(6) . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 C10 120.5(4) 133_765 . ?
C12 C11 C12 118.8(8) 133_765 . ?
C27 C26 C27 121.5(8) 110 . ?
C27 C26 H26 119.3 . . ?
C27 C26 H26 119.3 110 . ?
O2L C30 O2L 126.0(8) 110 . ?
O2L C30 C29 117.0(4) 110 . ?
O2L C30 C29 117.0(4) . . ?
C13 C14 C13 120.4(8) . 133_765 ?
C13 C14 H14 119.8 . . ?
C13 C14 H14 119.8 133_765 . ?
O11L C8 O12L 125.9(5) . . ?
O11L C8 C6 116.5(6) . . ?
O12L C8 C6 117.6(6) . . ?
C17 C19 H19 119.6 . . ?
C17 C19 C20 120.7(6) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 120.7(4) 139_554 . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 C19 118.6(8) 139_554 . ?
C32 C33 C32 121.1(9) . 12_664 ?
C32 C33 H33 119.4 . . ?
C32 C33 H33 119.4 12_664 . ?
C2 C3 C4 121.7(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C6 C8 122.3(6) . . ?
C5 C6 C7 119.4(5) . . ?
C7 C6 C8 118.3(6) . . ?
C23 C24 H24 119.3 53_554 . ?
C23 C24 H24 119.3 . . ?
C23 C24 C23 121.4(8) 53_554 . ?
C2 C7 C6 120.3(5) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C24 C23 C22 120.6(4) 33_554 . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 C24 118.6(8) . 33_554 ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.4(6) . . ?
C11 C12 H12 119.3 . . ?

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 O5L C22 O5L 20.1(12) . . . 139_554 ?
Fe01 O5L C22 C23 -156.5(5) . . . . ?
Fe01 O4L C25 O3L 19.7(9) 139_554 . . . ?
Fe01 O4L C25 C27 -161.1(4) 139_554 . . . ?
Fe01 O13L C1 O14L -19.0(10) 130_565 . . . ?
Fe01 O13L C1 C2 158.1(4) 130_565 . . . ?
Fe01 O6L C21 O6L -17.4(12) . . . 139_554 ?
Fe01 O6L C21 C20 159.3(5) . . . . ?
Fe02 O15L C9 O16L -22.1(8) . . . . ?
Fe02 O15L C9 C4 155.5(4) . . . . ?
Fe03 O16L C9 O15L 20.3(9) 50_564 . . . ?
Fe03 O16L C9 C4 -157.3(4) 50_564 . . . ?
Fe03 O17L C10 O17L -25.5(11) 50_564 . . 133_765 ?
Fe03 O17L C10 C11 155.8(5) 50_564 . . . ?
Fe04 O8L C16 O7L 24.2(9) . . . . ?
Fe04 O8L C16 C17 -154.5(4) . . . . ?
Fe04 O9L C15 O10L -17.8(9) . . . . ?
Fe04 O9L C15 C13 158.3(4) . . . . ?
Fe05 O7L C16 O8L -29.9(8) . . . . ?
Fe05 O7L C16 C17 148.8(4) . . . . ?
Fe05 O11L C8 O12L -20.4(9) . . . . ?
Fe05 O11L C8 C6 157.0(4) . . . . ?
Fe05 O10L C15 O9L 19.7(9) . . . . ?
Fe05 O10L C15 C13 -156.5(4) . . . . ?
Fe05 O12L C8 O11L 7.0(10) 22_564 . . . ?
Fe05 O12L C8 C6 -170.4(4) 22_564 . . . ?
Fe06 O14L C1 O13L 21.0(9) 130_565 . . . ?
Fe06 O14L C1 C2 -156.2(4) 130_565 . . . ?
Fe06 O3L C25 O4L -20.7(9) . . . . ?
Fe06 O3L C25 C27 160.2(4) . . . . ?
Fe07 O2L C30 O2L 19.5(13) . . . 110 ?
Fe07 O2L C30 C29 -161.5(5) . . . . ?
Fe07 O1L C31 O1L 18.9(13) . . . 168_554 ?
Fe07 O1L C31 C32 -159.0(5) . . . . ?
O15L Fe02 O4B Fe03 46.22(12) . . . 50_564 ?
O15L Fe02 O4B Fe03 -133.77(12) 50_564 . . 50_564 ?
O15L Fe02 O4B Fe03 -46.23(12) 133_765 . . . ?
O15L Fe02 O4B Fe03 133.77(12) 110 . . . ?
O15L Fe02 O4B Fe03 46.23(12) 50_564 . . . ?
O15L Fe02 O4B Fe03 -133.78(12) . . . . ?
O15L Fe02 O4B Fe03 -46.23(12) 110 . . 50_564 ?
O15L Fe02 O4B Fe03 133.77(12) 133_765 . . 50_564 ?
O15L C9 C4 C5 -176.2(5) . . . . ?
O15L C9 C4 C3 -0.5(8) . . . . ?
O8L C16 C17 C18 0.0(9) . . . . ?
O8L C16 C17 C19 174.6(5) . . . . ?
O5L C22 C23 C24 -0.6(11) 139_554 . . . ?
O5L C22 C23 C24 -176.2(7) 139_554 . . 33_554 ?
O5L C22 C23 C24 176.2(7) . . . . ?
O5L C22 C23 C24 0.6(11) . . . 33_554 ?
O16L C9 C4 C5 1.5(8) . . . . ?
O16L C9 C4 C3 177.2(5) . . . . ?
O4L C25 C27 C28 176.5(5) . . . . ?
O4L C25 C27 C26 6.8(9) . . . . ?
O17L C10 C11 C12 178.5(6) 133_765 . . . ?
O17L C10 C11 C12 -2.6(11) . . . . ?
O17L C10 C11 C12 -178.5(6) . . . 133_765 ?
O17L C10 C11 C12 2.6(11) 133_765 . . 133_765 ?
O7L Fe05 O3B Fe04 44.10(12) . . . . ?
O7L Fe05 O3B Fe05 -135.91(12) . . . 22_564 ?
O7L C16 C17 C18 -178.8(6) . . . . ?
O7L C16 C17 C19 -4.2(8) . . . . ?
O9L C15 C13 C14 -2.5(8) . . . . ?
O9L C15 C13 C12 178.9(5) . . . . ?
O13L C1 C2 C3 -175.7(5) . . . . ?
O13L C1 C2 C7 -0.7(8) . . . . ?
O6L C21 C20 C19 -177.1(7) . . . . ?
O6L C21 C20 C19 0.0(11) 139_554 . . . ?
O6L C21 C20 C19 177.1(7) 139_554 . . 139_554 ?
O6L C21 C20 C19 0.0(11) . . . 139_554 ?
O11L Fe05 O3B Fe04 -138.20(13) . . . . ?
O11L Fe05 O3B Fe05 41.79(13) . . . 22_564 ?
O11L C8 C6 C5 -8.0(9) . . . . ?
O11L C8 C6 C7 176.0(5) . . . . ?
O14L Fe06 O1B Fe01 -46.7(3) 22_564 . . 139_554 ?
O14L Fe06 O1B Fe01 46.7(3) 127_656 . . . ?
O14L Fe06 O1B Fe01 133.5(3) 22_564 . . . ?
O14L Fe06 O1B Fe01 -133.5(3) 127_656 . . 139_554 ?
O14L C1 C2 C3 1.8(8) . . . . ?
O14L C1 C2 C7 176.7(5) . . . . ?
O10L Fe05 O3B Fe04 -51.00(13) . . . . ?
O10L Fe05 O3B Fe05 128.99(13) . . . 22_564 ?
O10L C15 C13 C14 174.0(6) . . . . ?
O10L C15 C13 C12 -4.7(8) . . . . ?
O1L C31 C32 C33 -174.4(7) 168_554 . . 6_566 ?
O1L C31 C32 C33 3.7(11) . . . 6_566 ?
O1L C31 C32 C33 -3.7(11) 168_554 . . . ?
O1L C31 C32 C33 174.4(7) . . . . ?
O3L Fe06 O1B Fe01 135.5(3) 139_554 . . 139_554 ?
O3L Fe06 O1B Fe01 -135.5(3) . . . . ?
O3L Fe06 O1B Fe01 -44.3(3) 139_554 . . . ?
O3L Fe06 O1B Fe01 44.3(3) . . . 139_554 ?
O3L C25 C27 C28 -4.3(8) . . . . ?
O3L C25 C27 C26 -173.9(6) . . . . ?
O12L Fe05 O3B Fe04 132.67(13) 22_564 . . . ?
O12L Fe05 O3B Fe05 -47.34(13) 22_564 . . 22_564 ?
O12L C8 C6 C5 169.6(5) . . . . ?
O12L C8 C6 C7 -6.4(8) . . . . ?
C31 C32 C33 C32 -173.5(5) . . . 12_664 ?
C9 C4 C3 C2 -174.7(5) . . . . ?
C16 C17 C18 C17 175.7(5) . . . 139_554 ?
C16 C17 C19 C20 -174.6(6) . . . . ?
C25 C27 C26 C27 171.6(5) . . . 110 ?
C15 C13 C14 C13 -176.1(4) . . . 133_765 ?
C15 C13 C12 C11 177.3(6) . . . . ?
C10 C11 C12 C13 -175.7(6) . . . . ?
C28 C29 C30 O2L 174.7(7) 110 . . . ?
C28 C29 C30 O2L -174.7(7) . . . 110 ?
C28 C29 C30 O2L 6.2(11) . . . . ?
C28 C29 C30 O2L -6.2(11) 110 . . 110 ?
C28 C27 C26 C27 1.7(12) . . . 110 ?
C1 C2 C3 C4 174.1(5) . . . . ?
C1 C2 C7 C6 -173.9(5) . . . . ?
C17 C19 C20 C21 175.7(6) . . . . ?
C17 C19 C20 C19 -1.4(11) . . . 139_554 ?
C29 C28 C27 C25 -171.3(6) . . . . ?
C29 C28 C27 C26 -1.5(10) . . . . ?
C27 C28 C29 C28 1.3(12) . . . 110 ?
C27 C28 C29 C30 170.0(7) . . . . ?
C18 C17 C19 C20 0.2(9) . . . . ?
C5 C4 C3 C2 1.1(8) . . . . ?
C5 C6 C7 C2 -1.9(9) . . . . ?
C4 C5 C6 C8 -173.8(6) . . . . ?
C4 C5 C6 C7 2.2(9) . . . . ?
C14 C13 C12 C11 -1.4(9) . . . . ?
C8 C6 C7 C2 174.3(5) . . . . ?
C19 C17 C18 C17 1.1(11) . . . 139_554 ?
C33 C32 C33 C32 -2.7(16) 6_566 . . 12_664 ?
C3 C2 C7 C6 1.2(8) . . . . ?
C6 C5 C4 C9 174.0(5) . . . . ?
C6 C5 C4 C3 -1.8(9) . . . . ?
C7 C2 C3 C4 -0.8(8) . . . . ?
C23 C24 C23 C22 -176.2(5) 53_554 . . . ?
C23 C24 C23 C24 -0.4(16) 53_554 . . 33_554 ?
C12 C13 C14 C13 2.5(11) . . . 133_765 ?
C12 C11 C12 C13 0.2(11) 133_765 . . . ?

