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

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

data_Fe
_database_code_depnum_ccdc_archive 'CCDC 1913173'
loop_
_audit_author_name
_audit_author_address
'bao li'
;huazhong university of science and technology
China
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2018-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C85 H57 Fe6 N6 O44 P6'
_chemical_formula_sum            'C85 H57 Fe6 N6 O44 P6'
_chemical_formula_weight         2387.29
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   27.9272(17)
_cell_length_b                   20.8710(17)
_cell_length_c                   35.446(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.965(6)
_cell_angle_gamma                90
_cell_volume                     20611(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.61
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.141
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    0.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             10272
_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  0.2029
_diffrn_reflns_av_unetI/netI     0.1429
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_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            25161
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        55.250
_diffrn_reflns_theta_max         55.250
_diffrn_reflns_theta_min         2.499
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                16580
_reflns_number_total             25161
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 5149 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.271(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1328
_refine_ls_number_reflns         25161
_refine_ls_number_restraints     1133
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1025
_refine_ls_restrained_S_all      1.118
_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)+(0.1603P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2706
_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. Restrained distances
 C2-C3 = C3-C4 = C4-C5 = C5-C6 = C6-C7 = C7-C2 = C1-C2
 1.45 with sigma of 0.01
 C2-C4 = C3-C5 = C4-C6 = C5-C7 = C6-C2 = C7-C3
 2.45 with sigma of 0.01
 C1-C3 = C1-C7
 2.45 with sigma of 0.01
 C2-O1 = C2-O2
 2.45 with sigma of 0.01
 C1-O1 = C1-O2
 1.25 with sigma of 0.01
 C8-C9 = C9-C10 = C10-C11 = C11-C12 = C12-C13 = C13-C14 = C14-C9
 1.45 with sigma of 0.01
 C9-C11 = C10-C12 = C11-C13 = C12-C14 = C13-C9 = C14-C10
 2.45 with sigma of 0.01
 C8-C10 = C8-C14
 2.45 with sigma of 0.01
 C9-O3 = C9-O4
 2.45 with sigma of 0.01
 C8-O3 = C8-O4
 1.25 with sigma of 0.01
 C15-C16 = C16-C17 = C17-C18 = C18-C19 = C19-C20 = C20-C21 = C21-C16
 1.45 with sigma of 0.01
 C16-C18 = C17-C19 = C18-C20 = C19-C21 = C21-C17
 2.45 with sigma of 0.01
 C15-C17 = C15-C21
 2.45 with sigma of 0.01
 C16-O5 = C16-O6
 2.45 with sigma of 0.01
 C15-O5 = C15-O6
 1.25 with sigma of 0.01
 O13-C18 = O13-C20
 2.45 with sigma of 0.01
 C29-C30 = C30-C31 = C31-C32 = C32-C33 = C33-C34 = C34-C35 = C35-C30
 1.45 with sigma of 0.01
 C30-C32 = C31-C33 = C32-C34 = C33-C35 = C34-C30 = C35-C31
 2.45 with sigma of 0.01
 C29-C31 = C29-C35
 2.45 with sigma of 0.01
 C30-O7 = C30-O8
 2.45 with sigma of 0.01
 C29-O7 = C29-O8
 1.25 with sigma of 0.01
 C23-C24 = C24-C25 = C25-C26 = C26-C27 = C27-C28 = C28-C23
 1.45 with sigma of 0.01
 C23-C25 = C24-C26 = C25-C27 = C26-C28 = C27-C23 = C28-C24
 2.45 with sigma of 0.01
 O9-C23 = O10-C23
 2.45 with sigma of 0.01
 O17-C32 = O17-C34
 2.45 with sigma of 0.01
 C36-C37 = C37-C38 = C38-C39 = C39-C40 = C40-C41 = C41-C42 = C42-C37
 1.45 with sigma of 0.01
 C37-C39 = C38-C40 = C39-C41 = C40-C42 = C41-C37 = C42-C38
 2.45 with sigma of 0.01
 C36-C38 = C36-C42
 2.45 with sigma of 0.02
 C36-O11 = C36-O12
 1.25 with sigma of 0.01
 C37-O11 = C37-O12
 2.45 with sigma of 0.01
 O16-C39 = O16-C41
 2.45 with sigma of 0.01
 C43-C44 = C44-C45 = C45-C46 = C46-C47 = C47-C48 = C48-C49 = C49-C44
 1.45 with sigma of 0.01
 C44-C46 = C45-C47 = C46-C48 = C47-C49 = C48-C44 = C49-C45
 2.45 with sigma of 0.01
 C43-C45 = C43-C49
 2.45 with sigma of 0.02
 C43-O23 = C43-O24
 1.25 with sigma of 0.01
 C44-O23 = C44-O24
 2.45 with sigma of 0.01
 O31-C46 = O31-C48
 2.45 with sigma of 0.01
 C50-C51 = C51-C52 = C52-C53 = C53-C54 = C54-C55 = C55-C56 = C56-C55
 1.45 with sigma of 0.01
 C51-C53 = C52-C54 = C53-C55 = C54-C56 = C55-C51 = C56-C52
 2.45 with sigma of 0.01
 C50-C52 = C50-C56
 2.45 with sigma of 0.02
 C50-O19 = C50-O20
 1.25 with sigma of 0.01
 C51-O19 = C51-O20
 2.45 with sigma of 0.01
 O32-C53 = O32-C55
 2.45 with sigma of 0.01
 C57-C58 = C58-C59 = C59-C60 = C61-C62 = C62-C63 = C63-C58 = C60-C61
 1.45 with sigma of 0.01
 C58-C60 = C59-C61 = C60-C62 = C61-C63 = C62-C58 = C63-C59
 2.45 with sigma of 0.01
 C57-C59 = C57-C63
 2.45 with sigma of 0.02
 C57-O21 = C57-O22
 1.25 with sigma of 0.01
 C58-O21 = C58-O22
 2.45 with sigma of 0.01
 O33-C60 = O33-C62
 2.45 with sigma of 0.01
 C64-C65 = C65-C66 = C66-C67 = C67-C68 = C68-C69 = C69-C70 = C70-C65
 1.45 with sigma of 0.01
 C65-C67 = C66-C68 = C67-C69 = C68-C70 = C69-C65 = C70-C66
 2.45 with sigma of 0.01
 C64-C66 = C64-C70
 2.45 with sigma of 0.02
 C64-O25 = C64-O26
 1.25 with sigma of 0.01
 C65-O25 = C65-O26
 2.45 with sigma of 0.01
 O34-C67 = O34-C69
 2.45 with sigma of 0.01
 C78-C79 = C79-C80 = C80-C81 = C81-C82 = C82-C83 = C83-C84 = C84-C79
 1.45 with sigma of 0.01
 C79-C81 = C80-C82 = C81-C83 = C82-C84 = C83-C79 = C84-C80
 2.45 with sigma of 0.01
 C78-C80 = C78-C84
 2.45 with sigma of 0.02
 C78-O29 = C78-O30
 1.25 with sigma of 0.01
 C79-O30 = C79-O29
 2.45 with sigma of 0.01
 O36-C81 = O36-C83
 2.45 with sigma of 0.01
 C71-C72 = C72-C73 = C73-C74 = C74-C75 = C75-C76 = C76-C77 = C77-C72
 1.45 with sigma of 0.01
 C72-C74 = C73-C75 = C74-C76 = C75-C77 = C76-C72 = C77-C73
 2.45 with sigma of 0.01
 C71-C73 = C71-C77
 2.45 with sigma of 0.02
 C71-O27 = C71-O28
 1.25 with sigma of 0.01
 C72-O27 = C72-O28
 2.45 with sigma of 0.01
 O35-C74 = O35-C76
 2.45 with sigma of 0.01
3. Restrained planarity
 C2, C3, C4, C5, C6, C7
 with sigma of 0.1
 C1, C2, C3, C7
 with sigma of 0.1
 O1, O2, C1, C2
 with sigma of 0.1
 C9, C10, C11, C12, C13, C14
 with sigma of 0.1
 C8, C9, C10, C14
 with sigma of 0.1
 O3, O4, C8, C9
 with sigma of 0.1
 C16, C17, C18, C19, C20, C21
 with sigma of 0.1
 C15, C16, C17, C21
 with sigma of 0.1
 O5, O6, C15, C16
 with sigma of 0.1
 O13, C19, C18, C20
 with sigma of 0.1
 C29, C30, C31, C32, C33, C34, C35
 with sigma of 0.1
 C29, C30, C31, C35
 with sigma of 0.1
 O7, O8, C29, C30
 with sigma of 0.1
 C23, C24, C25, C26, C27, C28
 with sigma of 0.1
 O18, C26, C25, C27
 with sigma of 0.1
 O17, C33, C34, C32
 with sigma of 0.1
 C37, C38, C39, C40, C41, C42
 with sigma of 0.1
 C36, C37, C38, C42
 with sigma of 0.1
 O16, C40, C41, C39
 with sigma of 0.1
 C44, C45, C46, C47, C48, C49
 with sigma of 0.1
 C43, C44, C45, C49
 with sigma of 0.1
 C51, C52, C53, C54, C55, C56
 with sigma of 0.1
 C50, C51, C52, C56
 with sigma of 0.1
 O32, C54, C55, C53
 with sigma of 0.1
 C58, C59, C60, C61, C62, C63
 with sigma of 0.1
 C57, C58, C59, C63
 with sigma of 0.1
 O33, C61, C62, C60
 with sigma of 0.1
 C65, C66, C67, C68, C69, C70
 with sigma of 0.1
 C64, C65, C66, C70
 with sigma of 0.1
 O34, C68, C67, C69
 with sigma of 0.1
 C79, C80, C81, C82, C83, C84
 with sigma of 0.1
 C78, C80, C79, C84
 with sigma of 0.1
 O36, C82, C83, C81
 with sigma of 0.1
 C72, C73, C74, C75, C76, C77
 with sigma of 0.1
 C71, C72, C73, C77
 with sigma of 0.1
 O35, C74, C75, C76
 with sigma of 0.1
4. Rigid bond restraints
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, C10, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37, C38, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C44, C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C65, C66, C67, C68, C69, C70
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79, C80, C81, C82, C83, C84
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72, C73, C74, C75, C76, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(O23) \\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O35) \\sim Ueq,
Uanis(O38) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O41) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(O43) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(N5) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(O37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6.a Rotating group:
 O43(H43A,H43B), O40(H40A,H40B), O42(H42A,H42B), O39(H39A,H39B)
6.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C62(H62), C63(H63), C66(H66), C31(H31), C6(H6), C60(H60), C13(H13),
 C67(H67), C70(H70), C80(H80), C48(H48), C81(H81), C74(H74), C28(H28), C73(H73),
  C69(H69), C53(H53), C14(H14), C77(H77), C7(H7), C27(H27), C49(H49), C56(H56),
 C76(H76), C83(H83), C84(H84), C39(H39), C10(H10), C52(H52), C46(H46), C32(H32),
  C21(H21), C24(H24), C85(H85), C42(H42), C59(H59), C4(H4), C34(H34), C25(H25),
 C35(H35), C3(H3), C55(H55), C38(H38), C11(H11), C45(H45), C17(H17), C20(H20),
 C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.44643(8) 1.20763(14) -0.31555(6) 0.0371(7) Uani 1 1 d . . . . .
P1 P 1.67135(16) 0.9140(2) -0.32749(12) 0.0433(12) Uani 1 1 d . . . . .
P6 P 1.16895(17) 1.1449(3) -0.08957(13) 0.0518(13) Uani 1 1 d . . . . .
P5 P 1.22945(17) 1.0491(3) -0.11420(16) 0.0593(15) Uani 1 1 d . . . . .
P4 P 1.18227(18) 1.1354(3) -0.16463(14) 0.0570(14) Uani 1 1 d . . . . .
P3 P 1.65413(16) 0.9148(2) -0.40422(12) 0.0445(12) Uani 1 1 d . . . . .
P2 P 1.71391(17) 1.0057(2) -0.36942(15) 0.0525(13) Uani 1 1 d . . . . .
N5 N 1.1598(5) 1.1672(7) -0.1327(4) 0.043(4) Uani 1 1 d . U . . .
C57 C 1.3405(4) 1.3633(6) -0.0794(4) 0.025(3) Uani 1 1 d D U . . .
N2 N 1.6473(5) 0.8876(7) -0.3630(4) 0.043(4) Uani 1 1 d . U . . .
O2 O 1.5124(3) 1.2195(5) -0.3373(3) 0.033(3) Uani 1 1 d D . . . .
O11 O 1.8927(3) 0.8421(5) -0.2014(2) 0.028(2) Uani 1 1 d D U . . .
O15 O 1.6356(3) 0.9173(5) -0.2937(3) 0.030(2) Uani 1 1 d . U . . .
O8 O 1.9233(4) 0.7967(5) -0.3911(3) 0.039(3) Uani 1 1 d D . . . .
O44 O 1.4325(3) 1.3793(4) -0.1241(3) 0.029(2) Uani 1 1 d . . . . .
O41 O 1.4172(3) 1.1693(5) -0.3624(3) 0.032(2) Uani 1 1 d . U . . .
N4 N 1.2138(6) 1.0766(8) -0.1546(4) 0.061(4) Uani 1 1 d . U . . .
O36 O 1.1191(4) 1.1300(6) -0.0764(3) 0.056(3) Uani 1 1 d D U . . .
O10 O 1.8621(3) 0.7029(6) -0.4260(3) 0.048(3) Uani 1 1 d D . . . .
O16 O 1.7042(4) 0.8574(6) -0.3120(3) 0.056(3) Uani 1 1 d D . . . .
O27 O 1.0217(3) 0.8336(5) -0.1451(3) 0.044(3) Uani 1 1 d D . . . .
O22 O 1.3798(4) 1.3478(7) -0.0617(3) 0.072(5) Uani 1 1 d D . . . .
O19 O 1.4343(4) 1.2502(5) -0.1543(3) 0.042(3) Uani 1 1 d D . . . .
N1 N 1.6928(5) 0.9709(6) -0.4064(4) 0.038(3) Uani 1 1 d . U . . .
O33 O 1.1811(4) 1.2051(6) -0.0615(3) 0.053(3) Uani 1 1 d D . . . .
C72 C 1.0901(4) 0.8798(7) -0.1121(3) 0.046(4) Uani 1 1 d D U . . .
C12 C 1.5942(5) 0.9572(7) -0.3004(4) 0.053(5) Uani 1 1 d D U . . .
O1 O 1.5006(3) 1.2106(6) -0.3988(3) 0.045(3) Uani 1 1 d D . . . .
O29 O 1.0445(4) 0.9354(5) 0.0474(3) 0.045(3) Uani 1 1 d D . . . .
O25 O 0.9705(5) 0.9256(5) -0.1916(3) 0.070(4) Uani 1 1 d D . . . .
O43 O 1.4745(4) 1.3063(5) -0.0249(3) 0.040(3) Uani 1 1 d . U . . .
H43A H 1.4997 1.2825 -0.0292 0.059 Uiso 1 1 d GR . . . .
H43B H 1.4536 1.2781 -0.0170 0.059 Uiso 1 1 d GR . . . .
C65 C 1.0185(4) 1.0208(6) -0.1816(4) 0.057(5) Uani 1 1 d D U . . .
O32 O 1.2847(4) 1.0408(5) -0.1071(3) 0.061(4) Uani 1 1 d D . . . .
O24 O 1.3898(3) 1.2023(5) -0.2855(3) 0.036(3) Uani 1 1 d D . . . .
O4 O 1.4657(4) 1.1220(5) -0.2971(3) 0.042(3) Uani 1 1 d D U . . .
C54 C 1.3181(4) 1.0902(6) -0.1112(3) 0.037(4) Uani 1 1 d D U . . .
O5 O 1.5569(5) 1.1256(6) -0.5618(3) 0.061(4) Uani 1 1 d D U . . .
C50 C 1.4246(5) 1.2332(7) -0.1205(3) 0.057(5) Uani 1 1 d D U . . .
C68 C 1.1024(4) 1.0879(6) -0.1909(4) 0.044(4) Uani 1 1 d D U . . .
C2 C 1.5748(3) 1.1720(6) -0.3690(3) 0.027(3) Uani 1 1 d D U . . .
O17 O 1.7687(4) 1.0153(6) -0.3700(4) 0.086(5) Uani 1 1 d D U . . .
O14 O 1.7048(5) 1.0790(7) -0.3696(4) 0.079(4) Uani 1 1 d . U . . .
C9 C 1.5105(3) 1.0263(5) -0.3076(4) 0.042(4) Uani 1 1 d D U . . .
C23 C 1.7823(4) 0.7380(6) -0.4146(4) 0.043(4) Uani 1 1 d D U . . .
C58 C 1.2977(3) 1.3231(6) -0.0747(3) 0.040(4) Uani 1 1 d D U . . .
C44 C 1.3195(4) 1.1652(6) -0.2572(3) 0.046(4) Uani 1 1 d D U . . .
O38 O 1.4806(3) 1.2438(5) -0.2697(3) 0.031(2) Uani 1 1 d . U . . .
O21 O 1.3372(3) 1.4054(5) -0.1061(3) 0.041(3) Uani 1 1 d D . . . .
N3 N 1.7031(5) 0.9841(7) -0.3315(4) 0.052(4) Uani 1 1 d . U . . .
O40 O 1.3368(5) 1.0162(7) -0.3586(4) 0.086(5) Uani 1 1 d . . . . .
H40A H 1.3287 0.9950 -0.3385 0.130 Uiso 1 1 d GR . . . .
H40B H 1.3233 0.9945 -0.3779 0.130 Uiso 1 1 d GR . . . .
O13 O 1.6034(6) 0.9384(7) -0.4241(3) 0.091(5) Uani 1 1 d D U . . .
C41 C 1.7827(4) 0.8273(7) -0.2874(4) 0.046(4) Uani 1 1 d D U . . .
H41 H 1.7845 0.7984 -0.3079 0.055 Uiso 1 1 calc R . . . .
O31 O 1.2115(4) 1.1861(8) -0.1838(3) 0.086(5) Uani 1 1 d D . . . .
O18 O 1.6655(4) 0.8607(6) -0.4328(3) 0.052(3) Uani 1 1 d . . . . .
C37 C 1.8172(4) 0.8741(6) -0.2295(3) 0.047(4) Uani 1 1 d D U . . .
O20 O 1.4430(4) 1.2601(5) -0.0903(3) 0.044(3) Uani 1 1 d D . . . .
N6 N 1.2057(5) 1.0851(6) -0.0810(3) 0.036(3) Uani 1 1 d . . . . .
C71 C 1.0414(4) 0.8535(9) -0.1127(3) 0.061(5) Uani 1 1 d D U . . .
C62 C 1.2600(5) 1.2390(9) -0.0392(4) 0.070(6) Uani 1 1 d D U . . .
H62 H 1.2603 1.2090 -0.0191 0.084 Uiso 1 1 calc R . . . .
C63 C 1.2997(4) 1.2831(8) -0.0433(4) 0.054(5) Uani 1 1 d D U . . .
H63 H 1.3262 1.2844 -0.0250 0.065 Uiso 1 1 calc R . . . .
C66 C 1.0520(4) 0.9944(6) -0.2054(4) 0.054(5) Uani 1 1 d D U . . .
H66 H 1.0465 0.9544 -0.2177 0.065 Uiso 1 1 calc R . . . .
C31 C 1.8493(4) 0.8851(6) -0.3983(3) 0.037(4) Uani 1 1 d D U . . .
H31 H 1.8585 0.8639 -0.4204 0.045 Uiso 1 1 calc R . . . .
C6 C 1.6443(5) 1.1241(10) -0.3354(4) 0.071(6) Uani 1 1 d D U . . .
H6 H 1.6618 1.1113 -0.3128 0.085 Uiso 1 1 calc R . . . .
O28 O 1.0181(3) 0.8551(6) -0.0836(2) 0.038(3) Uani 1 1 d D . . . .
C61 C 1.2211(5) 1.2431(7) -0.0667(4) 0.062(5) Uani 1 1 d D U . . .
O26 O 0.9435(3) 1.0058(5) -0.1545(2) 0.029(2) Uani 1 1 d D . . . .
C60 C 1.2210(4) 1.2817(7) -0.0991(3) 0.046(4) Uani 1 1 d D U . . .
H60 H 1.1949 1.2805 -0.1178 0.056 Uiso 1 1 calc R . . . .
O42 O 1.3480(4) 1.5343(7) -0.1385(4) 0.065(4) Uani 1 1 d . . . . .
H42A H 1.3150 1.5383 -0.1342 0.097 Uiso 1 1 d GR . . . .
H42B H 1.3562 1.5757 -0.1471 0.097 Uiso 1 1 d GR . . . .
C13 C 1.5900(5) 1.0111(7) -0.2770(4) 0.059(5) Uani 1 1 d D U . . .
H13 H 1.6143 1.0211 -0.2578 0.071 Uiso 1 1 calc R . . . .
O30 O 1.0929(4) 0.9971(6) 0.0835(3) 0.055(3) Uani 1 1 d D U . . .
C1 C 1.5266(4) 1.1996(6) -0.3670(3) 0.034(4) Uani 1 1 d D . . . .
O12 O 1.8575(3) 0.9325(5) -0.1802(3) 0.035(3) Uani 1 1 d D . . . .
C67 C 1.0946(4) 1.0307(6) -0.2100(4) 0.050(4) Uani 1 1 d D U . . .
H67 H 1.1177 1.0154 -0.2263 0.060 Uiso 1 1 calc R . . . .
O23 O 1.3513(4) 1.1173(5) -0.3113(3) 0.038(3) Uani 1 1 d D U . . .
C70 C 1.0241(4) 1.0815(6) -0.1642(4) 0.051(4) Uani 1 1 d D U . . .
H70 H 1.0004 1.0980 -0.1489 0.061 Uiso 1 1 calc R . . . .
C40 C 1.7395(4) 0.8641(6) -0.2835(3) 0.035(4) Uani 1 1 d D U . . .
O35 O 1.2213(3) 0.9739(5) -0.1095(3) 0.056(3) Uani 1 1 d D U . . .
C80 C 1.0583(4) 1.0139(6) -0.0171(3) 0.047(4) Uani 1 1 d D U . . .
H80 H 1.0344 0.9815 -0.0198 0.057 Uiso 1 1 calc R . . . .
C48 C 1.2904(4) 1.2145(7) -0.2007(3) 0.051(4) Uani 1 1 d D U . . .
H48 H 1.2957 1.2398 -0.1785 0.061 Uiso 1 1 calc R . . . .
O3 O 1.4324(3) 1.0499(6) -0.3372(3) 0.042(3) Uani 1 1 d D . . . .
C81 C 1.0691(5) 1.0518(7) -0.0488(3) 0.055(5) Uani 1 1 d D U . . .
H81 H 1.0512 1.0473 -0.0724 0.066 Uiso 1 1 calc R . . . .
C79 C 1.0829(4) 1.0245(5) 0.0180(3) 0.037(4) Uani 1 1 d D U . . .
C74 C 1.1547(6) 0.9252(12) -0.1456(4) 0.129(10) Uani 1 1 d D U . . .
H74 H 1.1694 0.9345 -0.1684 0.155 Uiso 1 1 calc R . . . .
O37 O 1.4852(4) 1.2989(6) -0.2130(3) 0.047(3) Uani 1 1 d . U . . .
C51 C 1.3902(4) 1.1794(6) -0.1172(3) 0.048(4) Uani 1 1 d D U . . .
C33 C 1.8014(6) 0.9663(8) -0.3671(4) 0.120(10) Uani 1 1 d D U . . .
O9 O 1.8226(4) 0.6497(5) -0.3836(3) 0.036(3) Uani 1 1 d D . . . .
C28 C 1.7461(5) 0.7368(7) -0.3890(4) 0.047(4) Uani 1 1 d D U . . .
H28 H 1.7496 0.7117 -0.3665 0.057 Uiso 1 1 calc R . . . .
C73 C 1.1110(5) 0.8894(9) -0.1458(3) 0.077(7) Uani 1 1 d D U . . .
H73 H 1.0966 0.8725 -0.1688 0.092 Uiso 1 1 calc R . . . .
C69 C 1.0665(4) 1.1175(6) -0.1703(4) 0.049(4) Uani 1 1 d D U . . .
H69 H 1.0706 1.1599 -0.1608 0.059 Uiso 1 1 calc R . . . .
C82 C 1.1075(6) 1.0964(8) -0.0443(3) 0.089(7) Uani 1 1 d D U . . .
O39 O 1.4429(4) 1.2539(7) -0.4582(3) 0.069(4) Uani 1 1 d . . . . .
H39A H 1.4670 1.2456 -0.4754 0.104 Uiso 1 1 d GR . . . .
H39B H 1.4258 1.2892 -0.4697 0.104 Uiso 1 1 d GR . . . .
C30 C 1.8742(3) 0.8750(4) -0.3629(3) 0.039(3) Uani 1 1 d D U . . .
C53 C 1.3401(5) 1.0956(7) -0.1459(3) 0.065(5) Uani 1 1 d D U . . .
H53 H 1.3308 1.0680 -0.1664 0.078 Uiso 1 1 calc R . . . .
O34 O 1.1448(4) 1.1258(7) -0.1969(3) 0.077(5) Uani 1 1 d D . . . .
C75 C 1.1755(5) 0.9463(9) -0.1098(4) 0.093(7) Uani 1 1 d D U . . .
C14 C 1.5480(4) 1.0509(7) -0.2829(4) 0.050(4) Uani 1 1 d D U . . .
H14 H 1.5456 1.0913 -0.2709 0.060 Uiso 1 1 calc R . . . .
C77 C 1.1104(7) 0.9008(13) -0.0762(3) 0.114(10) Uani 1 1 d D U . . .
H77 H 1.0963 0.8896 -0.0535 0.137 Uiso 1 1 calc R . . . .
C43 C 1.3554(5) 1.1616(7) -0.2857(4) 0.049(5) Uani 1 1 d D U . . .
C7 C 1.5996(4) 1.1583(8) -0.3345(3) 0.053(4) Uani 1 1 d D U . . .
H7 H 1.5876 1.1711 -0.3112 0.064 Uiso 1 1 calc R . . . .
C27 C 1.7041(5) 0.7737(10) -0.3973(5) 0.083(7) Uani 1 1 d D U . . .
H27 H 1.6766 0.7686 -0.3832 0.099 Uiso 1 1 calc R . . . .
C78 C 1.0722(5) 0.9843(6) 0.0507(3) 0.048(5) Uani 1 1 d D . . . .
C8 C 1.4668(4) 1.0664(6) -0.3138(4) 0.050(5) Uani 1 1 d D U . . .
C15 C 1.5861(5) 1.0770(6) -0.5612(3) 0.050(5) Uani 1 1 d D . . . .
C47 C 1.2457(4) 1.1832(7) -0.2096(4) 0.052(4) Uani 1 1 d D U . . .
C49 C 1.3265(4) 1.2060(9) -0.2264(3) 0.065(6) Uani 1 1 d D U . . .
H49 H 1.3560 1.2286 -0.2225 0.078 Uiso 1 1 calc R . . . .
C56 C 1.3721(5) 1.1709(7) -0.0820(4) 0.051(4) Uani 1 1 d D U . . .
H56 H 1.3841 1.1954 -0.0608 0.061 Uiso 1 1 calc R . . . .
C76 C 1.1525(5) 0.9390(8) -0.0757(4) 0.070(5) Uani 1 1 d D U . . .
H76 H 1.1648 0.9593 -0.0531 0.084 Uiso 1 1 calc R . . . .
C83 C 1.1293(7) 1.1106(9) -0.0082(3) 0.083(7) Uani 1 1 d D U . . .
H83 H 1.1511 1.1454 -0.0052 0.099 Uiso 1 1 calc R . . . .
C84 C 1.1187(5) 1.0729(6) 0.0241(3) 0.048(4) Uani 1 1 d D U . . .
H84 H 1.1348 1.0797 0.0483 0.057 Uiso 1 1 calc R . . . .
C29 C 1.9094(4) 0.8227(6) -0.3603(3) 0.055(5) Uani 1 1 d D U . . .
C39 C 1.7353(4) 0.9031(8) -0.2517(3) 0.064(6) Uani 1 1 d D U . . .
H39 H 1.7059 0.9243 -0.2479 0.077 Uiso 1 1 calc R . . . .
C10 C 1.5119(4) 0.9685(6) -0.3276(4) 0.070(6) Uani 1 1 d D U . . .
H10 H 1.4851 0.9540 -0.3433 0.084 Uiso 1 1 calc R . . . .
C52 C 1.3760(4) 1.1425(6) -0.1498(3) 0.050(4) Uani 1 1 d D U . . .
H52 H 1.3900 1.1491 -0.1732 0.060 Uiso 1 1 calc R . . . .
C46 C 1.2376(4) 1.1434(8) -0.2419(3) 0.054(4) Uani 1 1 d D U . . .
H46 H 1.2072 1.1237 -0.2472 0.065 Uiso 1 1 calc R . . . .
O6 O 1.6088(4) 1.0597(6) -0.5893(3) 0.064(4) Uani 1 1 d D . . . .
C32 C 1.8094(5) 0.9284(8) -0.3997(4) 0.062(6) Uani 1 1 d D U . . .
H32 H 1.7886 0.9320 -0.4220 0.075 Uiso 1 1 calc R . . . .
C5 C 1.6609(5) 1.1105(10) -0.3705(4) 0.073(6) Uani 1 1 d D U . . .
C21 C 1.5652(7) 1.0603(8) -0.4953(4) 0.078(6) Uani 1 1 d D U . . .
H21 H 1.5477 1.0994 -0.4973 0.094 Uiso 1 1 calc R . . . .
C19 C 1.5984(5) 0.9700(6) -0.4585(3) 0.051(4) Uani 1 1 d D U . . .
C24 C 1.7820(4) 0.7801(7) -0.4456(4) 0.066(6) Uani 1 1 d D U . . .
H24 H 1.8082 0.7818 -0.4612 0.079 Uiso 1 1 calc R . . . .
C85 C 1.4671(8) 1.2897(15) -0.2447(7) 0.096(8) Uani 1 1 d . U . . .
H85 H 1.4412 1.3169 -0.2531 0.115 Uiso 1 1 calc R . . . .
C42 C 1.8212(4) 0.8344(8) -0.2614(4) 0.060(5) Uani 1 1 d D U . . .
H42 H 1.8504 0.8125 -0.2648 0.072 Uiso 1 1 calc R . . . .
C59 C 1.2614(5) 1.3232(8) -0.1034(4) 0.095(8) Uani 1 1 d D U . . .
H59 H 1.2632 1.3497 -0.1251 0.114 Uiso 1 1 calc R . . . .
C4 C 1.6353(5) 1.1234(9) -0.4058(4) 0.069(5) Uani 1 1 d D U . . .
H4 H 1.6477 1.1114 -0.4291 0.082 Uiso 1 1 calc R . . . .
C34 C 1.8287(6) 0.9577(7) -0.3322(3) 0.067(5) Uani 1 1 d D U . . .
H34 H 1.8226 0.9827 -0.3107 0.080 Uiso 1 1 calc R . . . .
C25 C 1.7406(5) 0.8205(7) -0.4528(3) 0.060(5) Uani 1 1 d D U . . .
H25 H 1.7380 0.8478 -0.4743 0.073 Uiso 1 1 calc R . . . .
C35 C 1.8664(5) 0.9095(6) -0.3305(3) 0.050(4) Uani 1 1 d D U . . .
H35 H 1.8853 0.9018 -0.3076 0.060 Uiso 1 1 calc R . . . .
C26 C 1.7044(5) 0.8189(7) -0.4276(4) 0.055(5) Uani 1 1 d D U . . .
C16 C 1.5895(6) 1.0381(7) -0.5259(3) 0.070(6) Uani 1 1 d D U . . .
C3 C 1.5901(4) 1.1553(8) -0.4046(3) 0.067(6) Uani 1 1 d D U . . .
H3 H 1.5711 1.1648 -0.4272 0.081 Uiso 1 1 calc R . . . .
C55 C 1.3346(6) 1.1240(7) -0.0783(3) 0.060(5) Uani 1 1 d D U . . .
H55 H 1.3215 1.1163 -0.0547 0.072 Uiso 1 1 calc R . . . .
C38 C 1.7763(4) 0.9110(7) -0.2246(3) 0.060(5) Uani 1 1 d D U . . .
H38 H 1.7753 0.9403 -0.2042 0.072 Uiso 1 1 calc R . . . .
C11 C 1.5555(5) 0.9318(7) -0.3233(5) 0.078(7) Uani 1 1 d D U . . .
H11 H 1.5582 0.8917 -0.3356 0.093 Uiso 1 1 calc R . . . .
C64 C 0.9741(4) 0.9836(6) -0.1768(4) 0.040(4) Uani 1 1 d D . . . .
C45 C 1.2750(4) 1.1332(7) -0.2664(4) 0.064(5) Uani 1 1 d D U . . .
H45 H 1.2706 1.1063 -0.2879 0.077 Uiso 1 1 calc R . . . .
C17 C 1.6185(7) 0.9831(8) -0.5248(4) 0.108(9) Uani 1 1 d D U . . .
H17 H 1.6352 0.9704 -0.5459 0.130 Uiso 1 1 calc R . . . .
C36 C 1.8593(4) 0.8836(7) -0.2025(4) 0.062(6) Uani 1 1 d D . . . .
C20 C 1.5668(5) 1.0243(7) -0.4613(4) 0.056(5) Uani 1 1 d D U . . .
H20 H 1.5476 1.0356 -0.4412 0.067 Uiso 1 1 calc R . . . .
Fe2 Fe 1.43094(9) 1.20865(14) -0.41020(7) 0.0403(7) Uani 1 1 d . . . . .
Fe3 Fe 1.37867(9) 1.09757(13) -0.36013(7) 0.0387(7) Uani 1 1 d . . . . .
Fe5 Fe 1.44872(8) 1.34918(14) -0.07456(7) 0.0382(7) Uani 1 1 d . . . . .
Fe4 Fe 1.45485(8) 1.33886(13) -0.16821(6) 0.0341(6) Uani 1 1 d . . . . .
Fe6 Fe 1.39181(9) 1.45402(13) -0.13116(6) 0.0349(6) Uani 1 1 d . . . . .
O7 O 1.9217(3) 0.7974(5) -0.3288(2) 0.041(3) Uani 1 1 d D . . . .
C18 C 1.6216(8) 0.9471(9) -0.4903(4) 0.121(9) Uani 1 1 d D U . . .
H18 H 1.6391 0.9081 -0.4887 0.146 Uiso 1 1 calc R . . . .
C22 C 1.8257(6) 0.6910(9) -0.4057(5) 0.045(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 2.060(9) . ?
Fe1 O41 1.969(10) . ?
Fe1 O24 1.971(9) . ?
Fe1 O4 1.965(10) . ?
Fe1 O38 1.978(9) . ?
Fe1 O7 2.040(11) 3_455 ?
P1 N2 1.489(14) . ?
P1 O15 1.615(10) . ?
P1 O16 1.570(11) . ?
P1 N3 1.722(16) . ?
P6 N5 1.603(14) . ?
P6 O36 1.532(11) . ?
P6 O33 1.623(12) . ?
P6 N6 1.630(14) . ?
P5 N4 1.575(17) . ?
P5 O32 1.557(12) . ?
P5 N6 1.580(14) . ?
P5 O35 1.598(12) . ?
P4 N5 1.487(15) . ?
P4 N4 1.537(17) . ?
P4 O31 1.526(14) . ?
P4 O34 1.508(13) . ?
P3 N2 1.592(14) . ?
P3 N1 1.597(14) . ?
P3 O13 1.613(14) . ?
P3 O18 1.566(13) . ?
P2 N1 1.578(14) . ?
P2 O17 1.545(12) . ?
P2 O14 1.550(16) . ?
P2 N3 1.468(16) . ?
C57 O22 1.268(11) . ?
C57 C58 1.479(10) . ?
C57 O21 1.291(10) . ?
O2 C1 1.223(10) . ?
O11 C36 1.270(11) . ?
O11 Fe4 2.030(8) 3_545 ?
O15 C12 1.431(14) . ?
O8 C29 1.299(11) . ?
O8 Fe2 1.976(10) 3_545 ?
O44 Fe5 1.891(11) . ?
O44 Fe4 1.919(9) . ?
O44 Fe6 1.935(9) . ?
O41 Fe2 1.944(10) . ?
O41 Fe3 1.849(10) . ?
O36 C82 1.394(13) . ?
O10 Fe2 1.968(10) 3_545 ?
O10 C22 1.31(2) . ?
O16 C40 1.369(12) . ?
O27 C71 1.306(11) . ?
O27 Fe4 1.991(8) 3_445 ?
O22 Fe5 2.008(10) . ?
O19 C50 1.296(11) . ?
O19 Fe4 2.008(10) . ?
O33 C61 1.394(13) . ?
C72 C71 1.465(10) . ?
C72 C73 1.381(10) . ?
C72 C77 1.425(10) . ?
C12 C13 1.407(11) . ?
C12 C11 1.410(11) . ?
O1 C1 1.318(10) . ?
O1 Fe2 1.960(9) . ?
O29 C78 1.281(11) . ?
O29 Fe5 2.043(10) 4_745 ?
O25 C64 1.321(11) . ?
O25 Fe4 2.051(12) 3_445 ?
O43 Fe5 2.061(10) . ?
C65 C66 1.416(10) . ?
C65 C70 1.411(10) . ?
C65 C64 1.481(10) . ?
O32 C54 1.405(13) . ?
O24 C43 1.282(11) . ?
O4 C8 1.306(10) . ?
C54 C53 1.415(10) . ?
C54 C55 1.415(10) . ?
O5 C15 1.299(11) . ?
O5 Fe2 2.036(10) 2_854 ?
C50 O20 1.283(11) . ?
C50 C51 1.487(11) . ?
C68 C67 1.383(11) . ?
C68 C69 1.419(11) . ?
C68 O34 1.452(13) . ?
C2 C1 1.469(9) . ?
C2 C7 1.393(10) . ?
C2 C3 1.407(10) . ?
O17 C33 1.370(14) . ?
O14 C5 1.389(18) . ?
C9 C14 1.415(10) . ?
C9 C8 1.483(9) . ?
C9 C10 1.402(10) . ?
C23 C28 1.406(10) . ?
C23 C24 1.407(11) . ?
C23 C22 1.573(18) . ?
C58 C63 1.389(10) . ?
C58 C59 1.386(10) . ?
C44 C43 1.473(10) . ?
C44 C49 1.387(10) . ?
C44 C45 1.429(10) . ?
O38 C85 1.37(3) . ?
O21 Fe6 2.082(9) . ?
O40 Fe3 2.066(12) . ?
O13 C19 1.386(13) . ?
C41 C40 1.446(10) . ?
C41 C42 1.375(10) . ?
O31 C47 1.368(13) . ?
O18 C26 1.394(15) . ?
C37 C42 1.414(10) . ?
C37 C38 1.398(11) . ?
C37 C36 1.477(10) . ?
O20 Fe5 1.945(10) . ?
C71 O28 1.254(11) . ?
C62 C63 1.455(11) . ?
C62 C61 1.410(11) . ?
C66 C67 1.427(11) . ?
C31 C30 1.409(10) . ?
C31 C32 1.433(10) . ?
C6 C7 1.439(11) . ?
C6 C5 1.385(11) . ?
O28 Fe5 1.990(9) 3_445 ?
C61 C60 1.404(11) . ?
O26 C64 1.288(10) . ?
O26 Fe6 2.025(9) 3_445 ?
C60 C59 1.439(11) . ?
O42 Fe6 2.080(13) . ?
C13 C14 1.440(11) . ?
O30 C78 1.291(11) . ?
O30 Fe6 1.936(10) 4_745 ?
O12 C36 1.293(11) . ?
O12 Fe6 1.977(9) 3_545 ?
O23 C43 1.295(11) . ?
O23 Fe3 1.984(9) . ?
C70 C69 1.432(11) . ?
C40 C39 1.401(10) . ?
O35 C75 1.404(13) . ?
C80 C81 1.424(11) . ?
C80 C79 1.399(10) . ?
C48 C47 1.425(11) . ?
C48 C49 1.418(11) . ?
O3 C8 1.269(10) . ?
O3 Fe3 1.934(10) . ?
C81 C82 1.420(11) . ?
C79 C78 1.476(10) . ?
C79 C84 1.427(10) . ?
C74 C73 1.432(11) . ?
C74 C75 1.427(11) . ?
O37 C85 1.22(3) . ?
O37 Fe4 2.028(11) . ?
C51 C56 1.388(14) . ?
C51 C52 1.424(11) . ?
C33 C32 1.430(11) . ?
C33 C34 1.419(11) . ?
O9 Fe3 2.037(9) 3_545 ?
O9 C22 1.17(2) . ?
C28 C27 1.417(11) . ?
C82 C83 1.409(11) . ?
O39 Fe2 1.995(13) . ?
C30 C29 1.468(9) . ?
C30 C35 1.384(10) . ?
C53 C52 1.415(11) . ?
C75 C76 1.416(11) . ?
C77 C76 1.419(11) . ?
C27 C26 1.431(11) . ?
C15 O6 1.273(11) . ?
C15 C16 1.489(10) . ?
C47 C46 1.419(11) . ?
C56 C55 1.446(9) . ?
C83 C84 1.437(11) . ?
C29 O7 1.262(10) . ?
C39 C38 1.451(10) . ?
C10 C11 1.436(11) . ?
C46 C45 1.419(10) . ?
O6 Fe3 2.010(11) 2_854 ?
C5 C4 1.425(11) . ?
C21 C16 1.399(11) . ?
C21 C20 1.418(12) . ?
C19 C20 1.435(11) . ?
C19 C18 1.422(11) . ?
C24 C25 1.440(11) . ?
C4 C3 1.431(11) . ?
C34 C35 1.455(11) . ?
C25 C26 1.394(11) . ?
C16 C17 1.401(10) . ?
C17 C18 1.433(11) . ?
Fe2 O8 1.976(10) 3_455 ?
Fe2 O10 1.968(10) 3_455 ?
Fe2 O5 2.036(10) 2_854 ?
Fe3 O9 2.037(9) 3_455 ?
Fe3 O6 2.010(11) 2_854 ?
Fe5 O29 2.043(10) 4_755 ?
Fe5 O28 1.990(9) 3 ?
Fe4 O11 2.030(8) 3_455 ?
Fe4 O27 1.991(8) 3 ?
Fe4 O25 2.051(12) 3 ?
Fe6 O26 2.025(9) 3 ?
Fe6 O30 1.936(10) 4_755 ?
Fe6 O12 1.977(9) 3_455 ?
O7 Fe1 2.040(11) 3_545 ?

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
O41 Fe1 O2 93.6(4) . . ?
O41 Fe1 O24 97.6(4) . . ?
O41 Fe1 O38 175.6(4) . . ?
O41 Fe1 O7 93.8(4) . 3_455 ?
O24 Fe1 O2 168.8(4) . . ?
O24 Fe1 O38 86.4(4) . . ?
O24 Fe1 O7 84.5(4) . 3_455 ?
O4 Fe1 O2 90.1(4) . . ?
O4 Fe1 O41 89.9(4) . . ?
O4 Fe1 O24 88.9(4) . . ?
O4 Fe1 O38 88.2(4) . . ?
O4 Fe1 O7 172.8(4) . 3_455 ?
O38 Fe1 O2 82.4(4) . . ?
O38 Fe1 O7 88.6(4) . 3_455 ?
O7 Fe1 O2 95.8(4) 3_455 . ?
N2 P1 O15 112.2(7) . . ?
N2 P1 O16 103.6(7) . . ?
N2 P1 N3 116.6(8) . . ?
O15 P1 N3 111.9(6) . . ?
O16 P1 O15 98.5(6) . . ?
O16 P1 N3 112.2(7) . . ?
N5 P6 O33 111.9(7) . . ?
N5 P6 N6 117.1(7) . . ?
O36 P6 N5 105.2(7) . . ?
O36 P6 O33 97.3(6) . . ?
O36 P6 N6 111.2(7) . . ?
O33 P6 N6 112.1(7) . . ?
N4 P5 N6 113.5(8) . . ?
N4 P5 O35 114.8(8) . . ?
O32 P5 N4 113.5(8) . . ?
O32 P5 N6 113.3(7) . . ?
O32 P5 O35 91.1(6) . . ?
N6 P5 O35 108.6(7) . . ?
N5 P4 N4 116.4(9) . . ?
N5 P4 O31 107.2(8) . . ?
N5 P4 O34 109.2(8) . . ?
O31 P4 N4 110.0(9) . . ?
O34 P4 N4 115.2(9) . . ?
O34 P4 O31 96.8(7) . . ?
N2 P3 N1 115.4(7) . . ?
N2 P3 O13 110.6(7) . . ?
N1 P3 O13 109.3(8) . . ?
O18 P3 N2 112.4(7) . . ?
O18 P3 N1 109.2(7) . . ?
O18 P3 O13 98.6(7) . . ?
O17 P2 N1 111.3(8) . . ?
O17 P2 O14 92.0(8) . . ?
O14 P2 N1 113.6(8) . . ?
N3 P2 N1 122.0(8) . . ?
N3 P2 O17 108.6(8) . . ?
N3 P2 O14 105.2(8) . . ?
P4 N5 P6 123.3(10) . . ?
O22 C57 C58 118.6(9) . . ?
O22 C57 O21 123.5(10) . . ?
O21 C57 C58 116.9(9) . . ?
P1 N2 P3 124.7(10) . . ?
C1 O2 Fe1 129.3(8) . . ?
C36 O11 Fe4 129.5(7) . 3_545 ?
C12 O15 P1 115.8(9) . . ?
C29 O8 Fe2 136.1(9) . 3_545 ?
Fe5 O44 Fe4 122.7(5) . . ?
Fe5 O44 Fe6 119.3(5) . . ?
Fe4 O44 Fe6 118.1(5) . . ?
Fe2 O41 Fe1 117.9(5) . . ?
Fe3 O41 Fe1 120.0(5) . . ?
Fe3 O41 Fe2 122.0(5) . . ?
P4 N4 P5 128.3(11) . . ?
C82 O36 P6 128.3(11) . . ?
C22 O10 Fe2 129.4(10) . 3_545 ?
C40 O16 P1 123.7(9) . . ?
C71 O27 Fe4 132.0(9) . 3_445 ?
C57 O22 Fe5 134.0(9) . . ?
C50 O19 Fe4 124.2(9) . . ?
P2 N1 P3 120.9(8) . . ?
C61 O33 P6 119.7(9) . . ?
C73 C72 C71 119.4(9) . . ?
C73 C72 C77 124.1(8) . . ?
C77 C72 C71 116.1(9) . . ?
C13 C12 O15 117.8(10) . . ?
C13 C12 C11 123.2(9) . . ?
C11 C12 O15 117.1(10) . . ?
C1 O1 Fe2 130.8(8) . . ?
C78 O29 Fe5 128.5(9) . 4_745 ?
C64 O25 Fe4 131.3(10) . 3_445 ?
C66 C65 C64 117.2(8) . . ?
C70 C65 C66 123.4(8) . . ?
C70 C65 C64 119.4(9) . . ?
C54 O32 P5 124.0(10) . . ?
C43 O24 Fe1 131.5(8) . . ?
C8 O4 Fe1 132.2(8) . . ?
O32 C54 C53 118.8(9) . . ?
O32 C54 C55 117.4(9) . . ?
C55 C54 C53 122.8(8) . . ?
C15 O5 Fe2 123.2(9) . 2_854 ?
O19 C50 C51 117.3(9) . . ?
O20 C50 O19 123.6(11) . . ?
O20 C50 C51 119.2(10) . . ?
C67 C68 C69 122.3(9) . . ?
C67 C68 O34 120.1(9) . . ?
C69 C68 O34 116.8(9) . . ?
C7 C2 C1 116.1(7) . . ?
C7 C2 C3 125.0(7) . . ?
C3 C2 C1 118.5(7) . . ?
C33 O17 P2 123.9(13) . . ?
C5 O14 P2 127.6(14) . . ?
C14 C9 C8 117.1(8) . . ?
C10 C9 C14 125.4(7) . . ?
C10 C9 C8 117.5(8) . . ?
C28 C23 C24 123.4(8) . . ?
C28 C23 C22 116.0(11) . . ?
C24 C23 C22 120.6(11) . . ?
C63 C58 C57 116.4(8) . . ?
C59 C58 C57 118.1(8) . . ?
C59 C58 C63 125.2(8) . . ?
C49 C44 C43 120.3(8) . . ?
C49 C44 C45 122.6(8) . . ?
C45 C44 C43 116.3(8) . . ?
C85 O38 Fe1 131.1(12) . . ?
C57 O21 Fe6 128.9(8) . . ?
P2 N3 P1 118.5(9) . . ?
C19 O13 P3 124.2(11) . . ?
C42 C41 C40 119.9(8) . . ?
C47 O31 P4 133.3(13) . . ?
C26 O18 P3 123.8(10) . . ?
C42 C37 C36 119.6(9) . . ?
C38 C37 C42 122.1(7) . . ?
C38 C37 C36 117.9(9) . . ?
C50 O20 Fe5 132.6(10) . . ?
P5 N6 P6 121.2(8) . . ?
O27 C71 C72 117.6(10) . . ?
O28 C71 O27 121.4(11) . . ?
O28 C71 C72 120.8(10) . . ?
C61 C62 C63 116.7(8) . . ?
C58 C63 C62 118.1(8) . . ?
C65 C66 C67 116.9(8) . . ?
C30 C31 C32 117.5(8) . . ?
C5 C6 C7 117.9(9) . . ?
C71 O28 Fe5 134.1(8) . 3_445 ?
O33 C61 C62 117.5(9) . . ?
O33 C61 C60 118.6(9) . . ?
C60 C61 C62 124.0(9) . . ?
C64 O26 Fe6 125.5(8) . 3_445 ?
C61 C60 C59 118.2(8) . . ?
C12 C13 C14 118.4(8) . . ?
C78 O30 Fe6 138.4(10) . 4_745 ?
O2 C1 O1 118.9(9) . . ?
O2 C1 C2 121.8(8) . . ?
O1 C1 C2 118.7(8) . . ?
C36 O12 Fe6 132.8(8) . 3_545 ?
C68 C67 C66 120.4(9) . . ?
C43 O23 Fe3 137.7(9) . . ?
C65 C70 C69 118.3(8) . . ?
O16 C40 C41 116.0(8) . . ?
O16 C40 C39 123.9(9) . . ?
C39 C40 C41 120.2(8) . . ?
C75 O35 P5 122.6(11) . . ?
C79 C80 C81 119.8(9) . . ?
C49 C48 C47 116.8(8) . . ?
C8 O3 Fe3 131.6(9) . . ?
C82 C81 C80 118.3(9) . . ?
C80 C79 C78 119.6(9) . . ?
C80 C79 C84 122.9(8) . . ?
C84 C79 C78 117.5(8) . . ?
C75 C74 C73 117.3(9) . . ?
C85 O37 Fe4 128.3(15) . . ?
C56 C51 C50 116.4(9) . . ?
C56 C51 C52 124.2(8) . . ?
C52 C51 C50 119.2(9) . . ?
O17 C33 C32 119.6(10) . . ?
O17 C33 C34 118.3(10) . . ?
C34 C33 C32 122.0(9) . . ?
C22 O9 Fe3 125.1(11) . 3_545 ?
C23 C28 C27 118.5(8) . . ?
C72 C73 C74 118.9(9) . . ?
C68 C69 C70 118.0(9) . . ?
O36 C82 C81 116.9(9) . . ?
O36 C82 C83 121.7(10) . . ?
C83 C82 C81 121.1(9) . . ?
C31 C30 C29 117.0(8) . . ?
C35 C30 C31 124.3(8) . . ?
C35 C30 C29 118.6(8) . . ?
C54 C53 C52 119.6(9) . . ?
C68 O34 P4 119.4(9) . . ?
O35 C75 C74 116.6(10) . . ?
O35 C75 C76 120.3(10) . . ?
C76 C75 C74 123.1(9) . . ?
C9 C14 C13 116.3(8) . . ?
C76 C77 C72 117.7(9) . . ?
O24 C43 C44 120.4(9) . . ?
O24 C43 O23 120.5(10) . . ?
O23 C43 C44 119.0(9) . . ?
C2 C7 C6 117.4(8) . . ?
C28 C27 C26 117.9(9) . . ?
O29 C78 O30 118.5(11) . . ?
O29 C78 C79 122.4(9) . . ?
O30 C78 C79 119.0(10) . . ?
O4 C8 C9 118.5(9) . . ?
O3 C8 O4 119.9(10) . . ?
O3 C8 C9 121.4(9) . . ?
O5 C15 C16 116.5(9) . . ?
O6 C15 O5 123.6(10) . . ?
O6 C15 C16 119.8(9) . . ?
O31 C47 C48 118.1(9) . . ?
O31 C47 C46 119.1(9) . . ?
C46 C47 C48 122.4(9) . . ?
C44 C49 C48 121.0(8) . . ?
C51 C56 C55 118.7(9) . . ?
C75 C76 C77 118.2(9) . . ?
C82 C83 C84 120.5(9) . . ?
C79 C84 C83 116.6(8) . . ?
O8 C29 C30 119.7(9) . . ?
O7 C29 O8 119.4(10) . . ?
O7 C29 C30 120.3(9) . . ?
C40 C39 C38 119.5(8) . . ?
C9 C10 C11 117.3(8) . . ?
C53 C52 C51 117.0(9) . . ?
C45 C46 C47 119.8(9) . . ?
C15 O6 Fe3 135.6(9) . 2_854 ?
C33 C32 C31 119.0(8) . . ?
O14 C5 C4 119.8(12) . . ?
C6 C5 O14 115.3(12) . . ?
C6 C5 C4 124.8(9) . . ?
C16 C21 C20 119.6(10) . . ?
O13 C19 C20 117.5(9) . . ?
O13 C19 C18 120.9(9) . . ?
C18 C19 C20 121.5(9) . . ?
C23 C24 C25 117.8(8) . . ?
O37 C85 O38 126(2) . . ?
C41 C42 C37 119.9(8) . . ?
C58 C59 C60 117.5(8) . . ?
C5 C4 C3 116.9(9) . . ?
C33 C34 C35 117.8(8) . . ?
C26 C25 C24 118.8(9) . . ?
C30 C35 C34 118.7(8) . . ?
O18 C26 C27 117.8(10) . . ?
C25 C26 O18 119.5(10) . . ?
C25 C26 C27 122.6(9) . . ?
C21 C16 C15 117.5(8) . . ?
C21 C16 C17 124.1(8) . . ?
C17 C16 C15 118.3(8) . . ?
C2 C3 C4 117.8(8) . . ?
C54 C55 C56 117.3(9) . . ?
C37 C38 C39 118.1(8) . . ?
C12 C11 C10 118.1(8) . . ?
O25 C64 C65 118.5(10) . . ?
O26 C64 O25 122.4(11) . . ?
O26 C64 C65 118.5(9) . . ?
C46 C45 C44 117.2(8) . . ?
C16 C17 C18 117.1(8) . . ?
O11 C36 C37 118.5(10) . . ?
O11 C36 O12 125.3(10) . . ?
O12 C36 C37 116.0(9) . . ?
C21 C20 C19 117.4(10) . . ?
O8 Fe2 O5 169.8(5) 3_455 2_854 ?
O8 Fe2 O39 83.2(5) 3_455 . ?
O41 Fe2 O8 93.5(4) . 3_455 ?
O41 Fe2 O10 88.6(4) . 3_455 ?
O41 Fe2 O1 94.6(4) . . ?
O41 Fe2 O5 96.5(5) . 2_854 ?
O41 Fe2 O39 176.5(5) . . ?
O10 Fe2 O8 91.6(5) 3_455 3_455 ?
O10 Fe2 O5 90.1(5) 3_455 2_854 ?
O10 Fe2 O39 90.2(5) 3_455 . ?
O1 Fe2 O8 92.2(5) . 3_455 ?
O1 Fe2 O10 174.8(5) . 3_455 ?
O1 Fe2 O5 85.5(5) . 2_854 ?
O1 Fe2 O39 86.8(5) . . ?
O39 Fe2 O5 86.8(6) . 2_854 ?
O41 Fe3 O40 178.4(6) . . ?
O41 Fe3 O23 97.5(4) . . ?
O41 Fe3 O3 89.9(5) . . ?
O41 Fe3 O9 89.0(4) . 3_455 ?
O41 Fe3 O6 98.1(5) . 2_854 ?
O23 Fe3 O40 84.0(5) . . ?
O23 Fe3 O9 85.0(4) . 3_455 ?
O23 Fe3 O6 163.9(5) . 2_854 ?
O3 Fe3 O40 89.5(5) . . ?
O3 Fe3 O23 94.3(4) . . ?
O3 Fe3 O9 178.6(5) . 3_455 ?
O3 Fe3 O6 89.7(5) . 2_854 ?
O9 Fe3 O40 91.7(5) 3_455 . ?
O6 Fe3 O40 80.4(6) 2_854 . ?
O6 Fe3 O9 91.3(5) 2_854 3_455 ?
O44 Fe5 O22 92.5(4) . . ?
O44 Fe5 O29 98.9(4) . 4_755 ?
O44 Fe5 O43 170.3(4) . . ?
O44 Fe5 O20 92.4(4) . . ?
O44 Fe5 O28 90.2(4) . 3 ?
O22 Fe5 O29 87.9(5) . 4_755 ?
O22 Fe5 O43 94.8(5) . . ?
O29 Fe5 O43 87.9(4) 4_755 . ?
O20 Fe5 O22 89.5(5) . . ?
O20 Fe5 O29 168.6(5) . 4_755 ?
O20 Fe5 O43 81.2(5) . . ?
O20 Fe5 O28 94.3(5) . 3 ?
O28 Fe5 O22 175.3(5) 3 . ?
O28 Fe5 O29 87.8(4) 3 4_755 ?
O28 Fe5 O43 83.0(4) 3 . ?
O11 Fe4 O25 86.2(5) 3_455 3 ?
O44 Fe4 O11 98.3(4) . 3_455 ?
O44 Fe4 O27 92.2(4) . 3 ?
O44 Fe4 O19 95.2(4) . . ?
O44 Fe4 O25 91.8(5) . 3 ?
O44 Fe4 O37 174.3(5) . . ?
O27 Fe4 O11 168.9(4) 3 3_455 ?
O27 Fe4 O19 97.1(5) 3 . ?
O27 Fe4 O25 89.7(5) 3 3 ?
O27 Fe4 O37 82.5(4) 3 . ?
O19 Fe4 O11 85.8(4) . 3_455 ?
O19 Fe4 O25 170.0(5) . 3 ?
O19 Fe4 O37 87.5(5) . . ?
O37 Fe4 O11 87.0(4) . 3_455 ?
O37 Fe4 O25 86.2(5) . 3 ?
O44 Fe6 O21 89.6(4) . . ?
O44 Fe6 O26 93.1(4) . 3 ?
O44 Fe6 O42 179.8(6) . . ?
O44 Fe6 O30 99.8(5) . 4_755 ?
O44 Fe6 O12 100.0(4) . 3_455 ?
O26 Fe6 O21 177.0(4) 3 . ?
O26 Fe6 O42 87.1(5) 3 . ?
O42 Fe6 O21 90.2(5) . . ?
O30 Fe6 O21 88.8(4) 4_755 . ?
O30 Fe6 O26 89.3(4) 4_755 3 ?
O30 Fe6 O42 80.1(5) 4_755 . ?
O30 Fe6 O12 159.6(5) 4_755 3_455 ?
O12 Fe6 O21 86.5(4) 3_455 . ?
O12 Fe6 O26 94.5(4) 3_455 3 ?
O12 Fe6 O42 80.1(4) 3_455 . ?
C29 O7 Fe1 130.8(8) . 3_545 ?
C19 C18 C17 119.7(9) . . ?
O10 C22 C23 112.8(15) . . ?
O9 C22 O10 127.2(15) . . ?
O9 C22 C23 120.0(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.262 -0.006 13224 5590 ' '
_platon_squeeze_details          ?


#END

