# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_Co16
_database_code_depnum_ccdc_archive 'CCDC 2153012'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C224 H216 Co16 N64 O52 S16'
_chemical_formula_weight         6092.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+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'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+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'

_cell_length_a                   37.4109(13)
_cell_length_b                   37.4109(13)
_cell_length_c                   16.2505(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22743.8(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6589
_cell_measurement_theta_min      2.3097
_cell_measurement_theta_max      22.1296

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.890
_exptl_crystal_F_000             6224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6381
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36053
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.310
_diffrn_reflns_theta_max         22.207
_diffrn_reflns_theta_full        22.207
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7443
_reflns_number_gt                5065
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1300P)²+1.0352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7443
_refine_ls_number_parameters     506
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1933
_refine_ls_wR_factor_gt          0.1727
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70168(2) 0.35282(2) 0.500000 0.0522(3) Uani 1 2 d S T P . .
Co2 Co 0.72614(2) 0.40351(2) 0.36959(5) 0.0577(3) Uani 1 1 d . . . . .
Co3 Co 0.74708(2) 0.45637(2) 0.500000 0.0569(3) Uani 1 2 d S T P . .
S1 S 0.74045(5) 0.28015(4) 0.500000 0.0591(5) Uani 1 2 d S T P . .
S2 S 0.78681(4) 0.37628(4) 0.25865(10) 0.0674(4) Uani 1 1 d . . . . .
S3 S 0.82771(5) 0.47497(5) 0.500000 0.0701(6) Uani 1 2 d S T P . .
O1 O 0.74246(8) 0.35385(8) 0.4123(2) 0.0597(9) Uani 1 1 d . . . . .
O2 O 0.77382(8) 0.42569(8) 0.4105(2) 0.0614(10) Uani 1 1 d . . . . .
O3 O 0.70556(12) 0.29761(11) 0.500000 0.0603(14) Uani 1 2 d S T P . .
O4 O 0.73957(15) 0.24200(13) 0.500000 0.0845(18) Uani 1 2 d S T P . .
O5 O 0.75153(9) 0.39264(9) 0.2591(2) 0.0678(10) Uani 1 1 d . . . . .
O6 O 0.80246(11) 0.37027(11) 0.1793(3) 0.0914(13) Uani 1 1 d . . . . .
O7 O 0.79131(12) 0.48957(12) 0.500000 0.0682(15) Uani 1 2 d S T P . .
O8 O 0.85568(14) 0.50137(14) 0.500000 0.0888(19) Uani 1 2 d S T P . .
O9 O 0.71128(11) 0.41004(10) 0.500000 0.0531(12) Uani 1 2 d S T P . .
C21 C 0.62609(11) 0.36166(12) 0.3059(3) 0.0594(9) Uani 0.5 1 d . . P A 1
N1 N 0.63330(12) 0.34625(12) 0.3782(3) 0.0594(9) Uani 0.5 1 d . . P A 1
C21' C 0.63330(12) 0.34625(12) 0.3782(3) 0.0594(9) Uani 0.5 1 d . . P A 2
N1' N 0.62609(11) 0.36166(12) 0.3059(3) 0.0594(9) Uani 0.5 1 d . . P A 2
N2 N 0.66506(10) 0.35747(10) 0.4020(3) 0.0552(11) Uani 1 1 d . . . . .
N3 N 0.67708(11) 0.38011(10) 0.3444(3) 0.0582(11) Uani 1 1 d . . . . .
N4 N 0.65353(12) 0.38305(12) 0.2854(3) 0.0702(13) Uani 1 1 d . . . . .
N7 N 0.51062(11) 0.29529(13) 0.3774(3) 0.0776(15) Uani 1 1 d . . . . .
C22 C 0.50450(13) 0.31174(15) 0.3052(4) 0.0656(15) Uani 1 1 d . . . . .
N8 N 0.47991(10) 0.28115(10) 0.4024(3) 0.0587(11) Uani 1 1 d . . . . .
N9 N 0.45542(11) 0.28964(11) 0.3448(3) 0.0628(12) Uani 1 1 d . . . . .
N10 N 0.46997(12) 0.30808(14) 0.2840(3) 0.0804(15) Uani 1 1 d . . . . .
C1 C 0.76262(12) 0.32869(12) 0.3796(3) 0.0521(13) Uani 1 1 d . . . . .
C2 C 0.76497(13) 0.29393(12) 0.4127(4) 0.0566(14) Uani 1 1 d . . . . .
C3 C 0.78639(14) 0.26784(14) 0.3792(4) 0.0618(15) Uani 1 1 d . . . . .
H3A H 0.786965 0.244931 0.404388 0.074 Uiso 1 1 calc R U . . .
C4 C 0.80693(15) 0.27377(15) 0.3108(4) 0.0748(17) Uani 1 1 d . . . . .
C5 C 0.80652(14) 0.30759(14) 0.2768(4) 0.0695(16) Uani 1 1 d . . . . .
H5A H 0.821054 0.312618 0.230321 0.083 Uiso 1 1 calc R U . . .
C6 C 0.78490(13) 0.33468(13) 0.3101(4) 0.0599(14) Uani 1 1 d . . . . .
C7 C 0.80589(13) 0.42574(12) 0.3804(4) 0.0578(14) Uani 1 1 d . . . . .
C8 C 0.81662(13) 0.40456(14) 0.3126(4) 0.0687(16) Uani 1 1 d . . . . .
C9 C 0.85158(15) 0.40407(15) 0.2840(4) 0.0836(19) Uani 1 1 d . . . . .
H9A H 0.857489 0.388877 0.239196 0.100 Uiso 1 1 calc R U . . .
C10 C 0.87824(15) 0.42513(17) 0.3189(5) 0.089(2) Uani 1 1 d . . . . .
C11 C 0.86836(15) 0.44605(16) 0.3824(5) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.885942 0.460887 0.407194 0.105 Uiso 1 1 calc R U . . .
C12 C 0.83388(13) 0.44706(14) 0.4135(4) 0.0695(16) Uani 1 1 d . . . . .
C13 C 0.9164(2) 0.4249(3) 0.2880(8) 0.155(3) Uani 1 1 d . U . . .
C14 C 0.8295(2) 0.24348(18) 0.2714(5) 0.100(2) Uani 1 1 d D . . . .
C23 C 0.5663(3) 0.3356(3) 0.3019(8) 0.068(2) Uani 0.5 1 d . U P A 1
H23A H 0.570423 0.325212 0.354403 0.081 Uiso 0.5 1 calc R U P A 1
C24 C 0.5935(3) 0.3549(3) 0.2623(8) 0.076(3) Uani 0.5 1 d . U P A 1
C25 C 0.5879(3) 0.3669(4) 0.1799(9) 0.105(3) Uani 0.5 1 d . U P A 1
H25A H 0.605986 0.379560 0.151168 0.126 Uiso 0.5 1 calc R U P A 1
C26 C 0.5555(4) 0.3595(5) 0.1430(10) 0.123(4) Uani 0.5 1 d . U P A 1
H26A H 0.552394 0.366094 0.086956 0.147 Uiso 0.5 1 calc R U P A 1
C27 C 0.5279(3) 0.3433(4) 0.1826(9) 0.109(3) Uani 0.5 1 d . U P A 1
H27A H 0.505478 0.339888 0.156087 0.131 Uiso 0.5 1 calc R U P A 1
C28 C 0.5335(3) 0.3318(4) 0.2637(8) 0.084(3) Uani 0.5 1 d . U P A 1
C23' C 0.5713(3) 0.3197(3) 0.3806(7) 0.062(2) Uani 0.5 1 d . U P A 2
H23B H 0.564255 0.337178 0.340499 0.075 Uiso 0.5 1 d R U P A 2
C24' C 0.6075(2) 0.3199(3) 0.4138(7) 0.055(2) Uani 0.5 1 d . U P A 2
C25' C 0.6166(2) 0.2944(2) 0.4726(6) 0.054(3) Uani 0.5 1 d . U P A 2
H25B H 0.640587 0.294490 0.499999 0.065 Uiso 1 2 d R U P A 2
C26' C 0.59232(18) 0.27033(19) 0.500000 0.0620(19) Uani 1 2 d S TU P A 2
H26B H 0.599318 0.253012 0.540580 0.074 Uiso 0.5 1 d R U P A 2
C27' C 0.5572(2) 0.2693(3) 0.4682(6) 0.062(3) Uani 0.5 1 d . U P A 2
H27C H 0.540365 0.251690 0.486539 0.074 Uiso 0.5 1 d R U P A 2
C28' C 0.5468(2) 0.2939(3) 0.4105(7) 0.059(2) Uani 0.5 1 d . U P A 2
C15 C 0.9307(2) 0.4606(3) 0.2698(8) 0.187(4) Uani 1 1 d . U . . .
H15A H 0.922484 0.477517 0.311828 0.280 Uiso 1 1 calc R U . . .
H15B H 0.956857 0.459767 0.269795 0.280 Uiso 1 1 calc R U . . .
H15C H 0.922188 0.468384 0.215623 0.280 Uiso 1 1 calc R U . . .
C17 C 0.9249(2) 0.3951(3) 0.2340(10) 0.252(8) Uani 1 1 d . . . . .
H17A H 0.913415 0.373330 0.254763 0.377 Uiso 1 1 calc R U . . .
H17B H 0.916219 0.400184 0.178379 0.377 Uiso 1 1 calc R U . . .
H17C H 0.950887 0.391568 0.232551 0.377 Uiso 1 1 calc R U . . .
C16 C 0.9414(3) 0.4153(3) 0.3611(8) 0.203(4) Uani 1 1 d . U . . .
H16A H 0.938879 0.433307 0.404437 0.304 Uiso 1 1 calc R U . . .
H16B H 0.934742 0.391773 0.382879 0.304 Uiso 1 1 calc R U . . .
H16C H 0.966210 0.414670 0.341999 0.304 Uiso 1 1 calc R U . . .
C18 C 0.8150(6) 0.2072(5) 0.2891(17) 0.147(5) Uani 0.431(8) 1 d D U P B 1
H18A H 0.788816 0.208370 0.291928 0.220 Uiso 0.431(8) 1 calc R U P B 1
H18B H 0.822090 0.190701 0.245282 0.220 Uiso 0.431(8) 1 calc R U P B 1
H18C H 0.824388 0.198694 0.341883 0.220 Uiso 0.431(8) 1 calc R U P B 1
C19 C 0.8677(4) 0.2533(6) 0.2623(17) 0.144(5) Uani 0.431(8) 1 d D U P B 1
H19A H 0.869676 0.278919 0.250797 0.216 Uiso 0.431(8) 1 calc R U P B 1
H19B H 0.880505 0.247694 0.313320 0.216 Uiso 0.431(8) 1 calc R U P B 1
H19C H 0.878206 0.239702 0.216720 0.216 Uiso 0.431(8) 1 calc R U P B 1
C20 C 0.8195(7) 0.2405(7) 0.1810(11) 0.140(5) Uani 0.431(8) 1 d D U P B 1
H20A H 0.794271 0.234013 0.176076 0.210 Uiso 0.431(8) 1 calc R U P B 1
H20B H 0.823638 0.263576 0.153822 0.210 Uiso 0.431(8) 1 calc R U P B 1
H20C H 0.834309 0.222153 0.154705 0.210 Uiso 0.431(8) 1 calc R U P B 1
C18' C 0.8547(4) 0.2295(4) 0.3353(9) 0.137(4) Uani 0.569(8) 1 d D U P B 2
H18D H 0.841154 0.222440 0.384315 0.206 Uiso 0.569(8) 1 calc R U P B 2
H18E H 0.867550 0.208786 0.313482 0.206 Uiso 0.569(8) 1 calc R U P B 2
H18F H 0.871854 0.248260 0.350113 0.206 Uiso 0.569(8) 1 calc R U P B 2
C19' C 0.8482(5) 0.2546(5) 0.1963(11) 0.149(5) Uani 0.569(8) 1 d D U P B 2
H19D H 0.830821 0.263505 0.156217 0.223 Uiso 0.569(8) 1 calc R U P B 2
H19E H 0.865318 0.273568 0.209644 0.223 Uiso 0.569(8) 1 calc R U P B 2
H19F H 0.861015 0.234094 0.173013 0.223 Uiso 0.569(8) 1 calc R U P B 2
C20' C 0.8034(4) 0.2135(5) 0.2425(13) 0.141(5) Uani 0.569(8) 1 d D U P B 2
H20D H 0.789824 0.204570 0.289805 0.211 Uiso 0.569(8) 1 calc R U P B 2
H20E H 0.786928 0.223145 0.201345 0.211 Uiso 0.569(8) 1 calc R U P B 2
H20F H 0.817170 0.193795 0.218253 0.211 Uiso 0.569(8) 1 calc R U P B 2


_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
Co1 O3 2.071(4) . ?
Co1 O1 2.088(3) . ?
Co1 O1 2.088(3) 10_556 ?
Co1 N2 2.108(4) 10_556 ?
Co1 N2 2.108(4) . ?
Co1 O9 2.171(4) . ?
Co1 Co2 2.9876(9) . ?
Co1 Co2 2.9878(9) 10_556 ?
Co2 N9 2.070(4) 3_655 ?
Co2 O5 2.071(4) . ?
Co2 N3 2.074(4) . ?
Co2 O1 2.075(3) . ?
Co2 O2 2.077(3) . ?
Co2 O9 2.2045(14) . ?
Co3 O7 2.069(5) . ?
Co3 N8 2.099(4) 3_655 ?
Co3 N8 2.099(4) 12_656 ?
Co3 O2 2.106(4) 10_556 ?
Co3 O2 2.106(4) . ?
Co3 O9 2.190(4) . ?
S1 O4 1.428(5) . ?
S1 O3 1.460(5) . ?
S1 C2 1.766(6) . ?
S1 C2 1.766(6) 10_556 ?
S2 O6 1.433(4) . ?
S2 O5 1.455(4) . ?
S2 C6 1.768(5) . ?
S2 C8 1.770(6) . ?
S3 O8 1.439(5) . ?
S3 O7 1.467(5) . ?
S3 C12 1.767(6) . ?
S3 C12 1.767(6) 10_556 ?
O1 C1 1.318(5) . ?
O2 C7 1.295(6) . ?
C21 N1 1.336(6) . ?
C21 N4 1.344(6) . ?
C21 C24 1.434(11) . ?
N1 N2 1.318(6) . ?
C21' N2 1.318(6) . ?
C21' N1' 1.336(6) . ?
C21' C24' 1.496(11) . ?
N1' N4 1.344(6) . ?
N2 N3 1.340(6) . ?
N3 N4 1.307(6) . ?
N7 N8 1.328(6) . ?
N7 C22 1.345(7) . ?
N7 C28' 1.457(10) . ?
C22 N10 1.344(6) . ?
C22 C28 1.481(12) . ?
N8 N9 1.348(6) . ?
N9 N10 1.322(6) . ?
C1 C2 1.410(7) . ?
C1 C6 1.422(7) . ?
C2 C3 1.375(7) . ?
C3 C4 1.370(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(8) . ?
C4 C14 1.552(8) . ?
C5 C6 1.405(7) . ?
C5 H5A 0.9500 . ?
C7 C8 1.415(8) . ?
C7 C12 1.422(7) . ?
C8 C9 1.388(7) . ?
C9 C10 1.392(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.347(9) . ?
C10 C13 1.515(9) . ?
C11 C12 1.386(7) . ?
C11 H11A 0.9500 . ?
C13 C17 1.455(13) . ?
C13 C15 1.468(13) . ?
C13 C16 1.552(15) . ?
C14 C19' 1.466(14) . ?
C14 C19 1.482(16) . ?
C14 C18 1.491(16) . ?
C14 C18' 1.496(12) . ?
C14 C20 1.520(16) . ?
C14 C20' 1.560(14) . ?
C23 C28 1.383(15) . ?
C23 C24 1.403(14) . ?
C23 H23A 0.9500 . ?
C24 C25 1.428(17) . ?
C25 C26 1.378(18) . ?
C25 H25A 0.9500 . ?
C26 C27 1.362(18) . ?
C26 H26A 0.9500 . ?
C27 C28 1.403(17) . ?
C27 H27A 0.9500 . ?
C23' C28' 1.416(14) . ?
C23' C24' 1.458(13) . ?
C23' H23B 0.9600 . ?
C24' C25' 1.393(13) . ?
C25' C25' 0.889(18) 10_556 ?
C25' C26' 1.355(10) . ?
C25' H25B 1.0004 . ?
C26' C27' 1.412(11) 10_556 ?
C26' C27' 1.412(11) . ?
C26' H26B 0.9609 . ?
C26' H26B 0.9609 10_556 ?
C27' C27' 1.03(2) 10_556 ?
C27' C28' 1.370(14) . ?
C27' H27C 0.9597 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 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
O3 Co1 O1 88.12(12) . . ?
O3 Co1 O1 88.12(12) . 10_556 ?
O1 Co1 O1 86.1(2) . 10_556 ?
O3 Co1 N2 97.35(13) . 10_556 ?
O1 Co1 N2 171.48(16) . 10_556 ?
O1 Co1 N2 87.58(15) 10_556 10_556 ?
O3 Co1 N2 97.35(13) . . ?
O1 Co1 N2 87.58(15) . . ?
O1 Co1 N2 171.48(16) 10_556 . ?
N2 Co1 N2 98.1(2) 10_556 . ?
O3 Co1 O9 166.45(17) . . ?
O1 Co1 O9 82.00(12) . . ?
O1 Co1 O9 81.99(12) 10_556 . ?
N2 Co1 O9 91.50(13) 10_556 . ?
N2 Co1 O9 91.50(13) . . ?
O3 Co1 Co2 127.72(6) . . ?
O1 Co1 Co2 43.98(9) . . ?
O1 Co1 Co2 104.39(10) 10_556 . ?
N2 Co1 Co2 133.05(11) 10_556 . ?
N2 Co1 Co2 67.09(12) . . ?
O9 Co1 Co2 47.41(3) . . ?
O3 Co1 Co2 127.72(6) . 10_556 ?
O1 Co1 Co2 104.39(10) . 10_556 ?
O1 Co1 Co2 43.98(9) 10_556 10_556 ?
N2 Co1 Co2 67.09(12) 10_556 10_556 ?
N2 Co1 Co2 133.04(11) . 10_556 ?
O9 Co1 Co2 47.41(3) . 10_556 ?
Co2 Co1 Co2 90.36(4) . 10_556 ?
N9 Co2 O5 98.41(17) 3_655 . ?
N9 Co2 N3 96.05(17) 3_655 . ?
O5 Co2 N3 98.75(17) . . ?
N9 Co2 O1 171.60(17) 3_655 . ?
O5 Co2 O1 88.80(14) . . ?
N3 Co2 O1 87.04(15) . . ?
N9 Co2 O2 86.13(15) 3_655 . ?
O5 Co2 O2 87.81(15) . . ?
N3 Co2 O2 172.68(17) . . ?
O1 Co2 O2 89.87(13) . . ?
N9 Co2 O9 90.66(17) 3_655 . ?
O5 Co2 O9 166.04(14) . . ?
N3 Co2 O9 90.75(17) . . ?
O1 Co2 O9 81.47(15) . . ?
O2 Co2 O9 82.22(15) . . ?
N9 Co2 Co1 130.29(13) 3_655 . ?
O5 Co2 Co1 129.09(10) . . ?
N3 Co2 Co1 66.47(13) . . ?
O1 Co2 Co1 44.32(9) . . ?
O2 Co2 Co1 106.84(11) . . ?
O9 Co2 Co1 46.46(10) . . ?
O7 Co3 N8 98.66(14) . 3_655 ?
O7 Co3 N8 98.66(14) . 12_656 ?
N8 Co3 N8 98.1(2) 3_655 12_656 ?
O7 Co3 O2 86.98(13) . 10_556 ?
N8 Co3 O2 171.74(15) 3_655 10_556 ?
N8 Co3 O2 86.89(15) 12_656 10_556 ?
O7 Co3 O2 86.98(13) . . ?
N8 Co3 O2 86.89(15) 3_655 . ?
N8 Co3 O2 171.74(15) 12_656 . ?
O2 Co3 O2 87.4(2) 10_556 . ?
O7 Co3 O9 164.59(17) . . ?
N8 Co3 O9 91.40(13) 3_655 . ?
N8 Co3 O9 91.40(13) 12_656 . ?
O2 Co3 O9 81.90(12) 10_556 . ?
O2 Co3 O9 81.90(12) . . ?
O4 S1 O3 115.3(3) . . ?
O4 S1 C2 107.7(2) . . ?
O3 S1 C2 109.51(19) . . ?
O4 S1 C2 107.7(2) . 10_556 ?
O3 S1 C2 109.51(19) . 10_556 ?
C2 S1 C2 106.9(3) . 10_556 ?
O6 S2 O5 116.2(3) . . ?
O6 S2 C6 107.7(3) . . ?
O5 S2 C6 109.3(2) . . ?
O6 S2 C8 106.4(3) . . ?
O5 S2 C8 108.5(2) . . ?
C6 S2 C8 108.5(3) . . ?
O8 S3 O7 114.8(3) . . ?
O8 S3 C12 108.1(2) . . ?
O7 S3 C12 110.0(2) . . ?
O8 S3 C12 108.1(2) . 10_556 ?
O7 S3 C12 110.0(2) . 10_556 ?
C12 S3 C12 105.5(4) . 10_556 ?
C1 O1 Co2 132.3(3) . . ?
C1 O1 Co1 132.8(3) . . ?
Co2 O1 Co1 91.71(12) . . ?
C7 O2 Co2 132.5(4) . . ?
C7 O2 Co3 134.4(3) . . ?
Co2 O2 Co3 91.76(13) . . ?
S1 O3 Co1 120.6(3) . . ?
S2 O5 Co2 120.2(2) . . ?
S3 O7 Co3 121.2(3) . . ?
Co1 O9 Co3 151.8(2) . . ?
Co1 O9 Co2 86.13(11) . . ?
Co3 O9 Co2 86.19(11) . . ?
Co1 O9 Co2 86.14(11) . 10_556 ?
Co3 O9 Co2 86.18(11) . 10_556 ?
Co2 O9 Co2 148.0(2) . 10_556 ?
N1 C21 N4 108.7(4) . . ?
N1 C21 C24 122.0(6) . . ?
N4 C21 C24 129.2(6) . . ?
N2 N1 C21 107.6(4) . . ?
N2 C21' N1' 107.6(4) . . ?
N2 C21' C24' 132.7(6) . . ?
N1' C21' C24' 119.6(6) . . ?
C21' N1' N4 108.7(4) . . ?
C21' N2 N3 107.4(4) . . ?
N1 N2 N3 107.4(4) . . ?
C21' N2 Co1 141.4(4) . . ?
N1 N2 Co1 141.4(4) . . ?
N3 N2 Co1 111.2(3) . . ?
N4 N3 N2 109.8(4) . . ?
N4 N3 Co2 134.9(4) . . ?
N2 N3 Co2 115.2(3) . . ?
N3 N4 C21 106.4(4) . . ?
N3 N4 N1' 106.4(4) . . ?
N8 N7 C22 107.6(4) . . ?
N8 N7 C28' 132.6(6) . . ?
C22 N7 C28' 119.7(6) . . ?
N10 C22 N7 109.9(5) . . ?
N10 C22 C28 129.7(7) . . ?
N7 C22 C28 120.3(6) . . ?
N7 N8 N9 106.4(4) . . ?
N7 N8 Co3 142.6(4) . 11_566 ?
N9 N8 Co3 111.0(3) . 11_566 ?
N10 N9 N8 111.2(4) . . ?
N10 N9 Co2 132.9(4) . 4_565 ?
N8 N9 Co2 115.8(3) . 4_565 ?
N9 N10 C22 104.9(5) . . ?
O1 C1 C2 122.7(5) . . ?
O1 C1 C6 122.9(4) . . ?
C2 C1 C6 114.3(4) . . ?
C3 C2 C1 122.7(5) . . ?
C3 C2 S1 114.4(4) . . ?
C1 C2 S1 122.9(4) . . ?
C4 C3 C2 122.2(5) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C3 C4 C5 117.8(5) . . ?
C3 C4 C14 121.5(6) . . ?
C5 C4 C14 120.7(6) . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 122.0(5) . . ?
C5 C6 S2 115.5(4) . . ?
C1 C6 S2 122.6(4) . . ?
O2 C7 C8 123.7(5) . . ?
O2 C7 C12 122.7(5) . . ?
C8 C7 C12 113.5(5) . . ?
C9 C8 C7 122.4(5) . . ?
C9 C8 S2 114.8(5) . . ?
C7 C8 S2 122.8(4) . . ?
C8 C9 C10 122.1(6) . . ?
C8 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C11 C10 C9 116.4(5) . . ?
C11 C10 C13 121.1(7) . . ?
C9 C10 C13 122.5(7) . . ?
C10 C11 C12 123.4(6) . . ?
C10 C11 H11A 118.3 . . ?
C12 C11 H11A 118.3 . . ?
C11 C12 C7 122.2(6) . . ?
C11 C12 S3 115.3(5) . . ?
C7 C12 S3 122.4(4) . . ?
C17 C13 C15 119.8(10) . . ?
C17 C13 C10 114.2(8) . . ?
C15 C13 C10 113.9(8) . . ?
C17 C13 C16 98.7(10) . . ?
C15 C13 C16 98.5(9) . . ?
C10 C13 C16 108.3(10) . . ?
C19 C14 C18 126.6(13) . . ?
C19' C14 C18' 112.1(11) . . ?
C19 C14 C20 99.1(15) . . ?
C18 C14 C20 91.8(15) . . ?
C19' C14 C4 113.3(8) . . ?
C19 C14 C4 112.7(9) . . ?
C18 C14 C4 112.7(10) . . ?
C18' C14 C4 108.1(7) . . ?
C20 C14 C4 108.5(10) . . ?
C19' C14 C20' 104.6(12) . . ?
C18' C14 C20' 110.6(11) . . ?
C4 C14 C20' 108.0(8) . . ?
C28 C23 C24 119.3(11) . . ?
C28 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C23 C24 C25 119.1(11) . . ?
C23 C24 C21 118.7(10) . . ?
C25 C24 C21 122.3(10) . . ?
C26 C25 C24 118.3(12) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
C27 C26 C25 123.4(14) . . ?
C27 C26 H26A 118.3 . . ?
C25 C26 H26A 118.3 . . ?
C26 C27 C28 117.8(13) . . ?
C26 C27 H27A 121.1 . . ?
C28 C27 H27A 121.1 . . ?
C23 C28 C27 121.6(11) . . ?
C23 C28 C22 119.8(10) . . ?
C27 C28 C22 118.3(10) . . ?
C28' C23' C24' 118.5(10) . . ?
C28' C23' H23B 121.2 . . ?
C24' C23' H23B 120.2 . . ?
C25' C24' C23' 118.6(9) . . ?
C25' C24' C21' 124.0(8) . . ?
C23' C24' C21' 117.3(9) . . ?
C25' C25' C26' 70.8(4) 10_556 . ?
C25' C25' C24' 133.3(5) 10_556 . ?
C26' C25' C24' 121.0(8) . . ?
C25' C25' H25B 63.6 10_556 . ?
C26' C25' H25B 117.2 . . ?
C24' C25' H25B 121.5 . . ?
C25' C26' C25' 38.3(8) 10_556 . ?
C25' C26' C27' 121.5(7) 10_556 10_556 ?
C25' C26' C27' 139.7(8) . 10_556 ?
C25' C26' C27' 139.6(8) 10_556 . ?
C25' C26' C27' 121.5(7) . . ?
C27' C26' C27' 42.9(8) 10_556 . ?
C25' C26' H26B 92.3 10_556 . ?
C25' C26' H26B 119.4 . . ?
C27' C26' H26B 89.1 10_556 . ?
C27' C26' H26B 119.1 . . ?
C27' C27' C28' 133.2(6) 10_556 . ?
C27' C27' C26' 68.5(4) 10_556 . ?
C28' C27' C26' 119.8(9) . . ?
C27' C27' H27C 71.9 10_556 . ?
C28' C27' H27C 119.2 . . ?
C26' C27' H27C 121.0 . . ?
C27' C28' C23' 120.5(9) . . ?
C27' C28' N7 122.6(8) . . ?
C23' C28' N7 116.8(9) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C18' H18D 109.5 . . ?
C14 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C14 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C14 C19' H19D 109.5 . . ?
C14 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C14 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C14 C20' H20D 109.5 . . ?
C14 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C14 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.065

# start Validation Reply Form

_vrf_THETM01_Co16                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal does not diffract well at the high 2-theta angle
because of disorder.
;

_vrf_FORMU01_Co16                
;
PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data. 
RESPONSE: H atoms on coordinated water molecules cannot be properly added and included
in molecular formula directly.
;

# end Validation Reply Form




####################################################################### 
# 
# 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_CoFe16
_database_code_depnum_ccdc_archive 'CCDC 2153014'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2022-08-21 deposited with the CCDC.	2022-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C224 H216 Co9.60 Fe6.40 N64 O52 S16'
_chemical_formula_weight         6072.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+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'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+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'

_cell_length_a                   37.212(3)
_cell_length_b                   37.212(3)
_cell_length_c                   15.8033(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21884(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.1891
_cell_measurement_theta_max      24.8161

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.922
_exptl_crystal_F_000             6211
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51005
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.189
_diffrn_reflns_theta_max         25.102
_diffrn_reflns_theta_full        25.102
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10093
_reflns_number_gt                6470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1207P)²+31.0998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10093
_refine_ls_number_parameters     569
_refine_ls_number_restraints     474
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.2115
_refine_ls_wR_factor_gt          0.1906
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.6432(5) 0.2977(5) 1.000000 0.035(2) Uani 0.6 2 d S TU P B .
Fe1 Fe 0.6458(8) 0.2946(9) 1.000000 0.033(2) Uani 0.4 2 d S TU P B .
Co2 Co 0.59463(19) 0.27189(18) 0.8638(4) 0.0501(17) Uani 0.6 1 d . U P B .
Fe2 Fe 0.5938(2) 0.2708(2) 0.8654(5) 0.0254(17) Uani 0.4 1 d . U P B .
Co3 Co 0.5408(4) 0.2523(5) 1.000000 0.0335(14) Uani 0.6 2 d S TU P B .
Fe3 Fe 0.5414(7) 0.2497(8) 1.000000 0.044(3) Uani 0.4 2 d S TU P B .
S1 S 0.71799(4) 0.25886(4) 1.000000 0.0428(4) Uani 1 2 d S T P . .
S2 S 0.62245(3) 0.20983(3) 0.75263(8) 0.0467(3) Uani 1 1 d . . . . .
S3 S 0.52234(4) 0.16994(4) 1.000000 0.0455(5) Uani 1 2 d S T P . .
O1 O 0.64401(7) 0.25535(8) 0.9092(2) 0.0429(8) Uani 1 1 d . . . . .
O2 O 0.57144(8) 0.22381(8) 0.9071(2) 0.0448(8) Uani 1 1 d . . . . .
O3 O 0.69943(10) 0.29358(11) 1.000000 0.0436(11) Uani 1 2 d S T P B .
O4 O 0.75668(12) 0.26082(14) 1.000000 0.0661(15) Uani 1 2 d S T P . .
O5 O 0.60535(8) 0.24530(9) 0.7512(2) 0.0485(8) Uani 1 1 d . . . . .
O6 O 0.62882(9) 0.19374(10) 0.6715(2) 0.0647(10) Uani 1 1 d . . . . .
O7 O 0.50813(11) 0.20652(11) 1.000000 0.0447(11) Uani 1 2 d S T P B .
O8 O 0.49601(13) 0.14189(13) 1.000000 0.0652(15) Uani 1 2 d S T P . .
O9 O 0.58685(10) 0.28672(10) 1.000000 0.0369(10) Uani 1 2 d S T P B .
C1 C 0.66949(12) 0.23512(11) 0.8771(3) 0.0386(11) Uani 1 1 d . . . . .
C2 C 0.70461(11) 0.23387(11) 0.9112(3) 0.0387(11) Uani 1 1 d . . . . .
C3 C 0.73135(12) 0.21236(13) 0.8767(3) 0.0456(12) Uani 1 1 d . . . . .
H3A H 0.754425 0.212383 0.902385 0.055 Uiso 1 1 calc R U . . .
C4 C 0.72586(13) 0.19123(13) 0.8075(3) 0.0520(13) Uani 1 1 d . . . . .
C5 C 0.69148(13) 0.19174(13) 0.7724(3) 0.0490(12) Uani 1 1 d . . . . .
H5A H 0.686665 0.177332 0.724036 0.059 Uiso 1 1 calc R U . . .
C6 C 0.66410(12) 0.21266(12) 0.8059(3) 0.0418(11) Uani 1 1 d . . . . .
C7 C 0.57246(11) 0.19135(11) 0.8772(3) 0.0397(11) Uani 1 1 d . . . . .
C8 C 0.59471(12) 0.18009(12) 0.8102(3) 0.0459(12) Uani 1 1 d . . . . .
C9 C 0.59669(13) 0.14459(13) 0.7829(4) 0.0551(14) Uani 1 1 d . . . . .
H9A H 0.612739 0.138515 0.738352 0.066 Uiso 1 1 calc R U . . .
C10 C 0.57561(14) 0.11772(13) 0.8194(4) 0.0582(14) Uani 1 1 d . . . . .
C11 C 0.55234(13) 0.12824(13) 0.8831(4) 0.0541(13) Uani 1 1 d . . . . .
H11A H 0.537042 0.110850 0.908452 0.065 Uiso 1 1 calc R U . . .
C12 C 0.55083(12) 0.16373(12) 0.9110(3) 0.0467(12) Uani 1 1 d . . . . .
C13 C 0.75682(17) 0.16951(19) 0.7697(5) 0.0842(17) Uani 1 1 d . U . . .
C15 C 0.7898(3) 0.1950(3) 0.7543(9) 0.095(3) Uani 0.600(6) 1 d . U P A 1
H15A H 0.809696 0.181078 0.730084 0.143 Uiso 0.600(6) 1 calc R U P A 1
H15B H 0.782933 0.214123 0.714972 0.143 Uiso 0.600(6) 1 calc R U P A 1
H15C H 0.797407 0.205548 0.808168 0.143 Uiso 0.600(6) 1 calc R U P A 1
C16 C 0.7706(3) 0.1431(3) 0.8395(8) 0.091(3) Uani 0.600(6) 1 d . U P A 1
H16A H 0.790564 0.128821 0.816973 0.137 Uiso 0.600(6) 1 calc R U P A 1
H16B H 0.778955 0.156924 0.888586 0.137 Uiso 0.600(6) 1 calc R U P A 1
H16C H 0.751054 0.127120 0.856758 0.137 Uiso 0.600(6) 1 calc R U P A 1
C17 C 0.7398(3) 0.1370(4) 0.7108(10) 0.112(3) Uani 0.600(6) 1 d . U P A 1
H17A H 0.759315 0.122846 0.686129 0.168 Uiso 0.600(6) 1 calc R U P A 1
H17B H 0.724652 0.121479 0.745981 0.168 Uiso 0.600(6) 1 calc R U P A 1
H17C H 0.725215 0.147532 0.665424 0.168 Uiso 0.600(6) 1 calc R U P A 1
C15' C 0.7912(5) 0.1735(6) 0.8146(13) 0.101(3) Uani 0.400(6) 1 d . U P A 2
H15D H 0.799497 0.198442 0.810083 0.152 Uiso 0.400(6) 1 calc R U P A 2
H15E H 0.787987 0.167275 0.874380 0.152 Uiso 0.400(6) 1 calc R U P A 2
H15F H 0.809150 0.157474 0.789299 0.152 Uiso 0.400(6) 1 calc R U P A 2
C16' C 0.7481(5) 0.1300(5) 0.7830(15) 0.100(3) Uani 0.400(6) 1 d . U P A 2
H16D H 0.725308 0.124207 0.755177 0.150 Uiso 0.400(6) 1 calc R U P A 2
H16E H 0.767330 0.115184 0.758632 0.150 Uiso 0.400(6) 1 calc R U P A 2
H16F H 0.746167 0.124985 0.843714 0.150 Uiso 0.400(6) 1 calc R U P A 2
C17' C 0.7588(4) 0.1798(5) 0.6760(11) 0.094(3) Uani 0.400(6) 1 d . U P A 2
H17D H 0.735192 0.176516 0.649848 0.141 Uiso 0.400(6) 1 calc R U P A 2
H17E H 0.766214 0.204941 0.670797 0.141 Uiso 0.400(6) 1 calc R U P A 2
H17F H 0.776432 0.164365 0.647418 0.141 Uiso 0.400(6) 1 calc R U P A 2
C14 C 0.57767(16) 0.07820(15) 0.7929(5) 0.0734(18) Uani 1 1 d . . . . .
C18 C 0.6048(2) 0.0721(2) 0.7264(7) 0.136(4) Uani 1 1 d . U . . .
H18A H 0.627876 0.082053 0.744574 0.203 Uiso 1 1 calc R U . . .
H18B H 0.607342 0.046194 0.716513 0.203 Uiso 1 1 calc R U . . .
H18C H 0.597082 0.083857 0.674012 0.203 Uiso 1 1 calc R U . . .
C19 C 0.5908(2) 0.05557(19) 0.8694(6) 0.127(3) Uani 1 1 d . . . . .
H19A H 0.573906 0.058354 0.916523 0.190 Uiso 1 1 calc R U . . .
H19B H 0.592082 0.030196 0.853069 0.190 Uiso 1 1 calc R U . . .
H19C H 0.614650 0.063876 0.886846 0.190 Uiso 1 1 calc R U . . .
C20 C 0.54056(19) 0.0641(2) 0.7730(7) 0.133(4) Uani 1 1 d . . . . .
H20A H 0.524387 0.069285 0.820354 0.199 Uiso 1 1 calc R U . . .
H20B H 0.531484 0.075676 0.721616 0.199 Uiso 1 1 calc R U . . .
H20C H 0.541743 0.038014 0.764117 0.199 Uiso 1 1 calc R U . . .
N4' N 0.6333(7) 0.3729(10) 0.797(2) 0.037(3) Uani 0.5 1 d . U P B 1
C21 C 0.6396(9) 0.3716(13) 0.804(3) 0.039(4) Uani 0.5 1 d . U P B 1
C22 C 0.6440(3) 0.4044(3) 0.7554(6) 0.049(2) Uani 0.5 1 d . U P B 1
C23 C 0.6628(3) 0.4320(2) 0.7967(6) 0.045(2) Uani 0.5 1 d . U P B 1
H23A H 0.670508 0.428472 0.853367 0.054 Uiso 0.5 1 calc R U P B 1
C24 C 0.6705(3) 0.4651(3) 0.7559(7) 0.054(2) Uani 0.5 1 d . U P B 1
C25 C 0.6586(4) 0.4702(3) 0.6717(8) 0.080(3) Uani 0.5 1 d . U P B 1
H25A H 0.663950 0.491875 0.642613 0.096 Uiso 0.5 1 calc R U P B 1
C26 C 0.6394(4) 0.4438(3) 0.6328(8) 0.098(4) Uani 0.5 1 d . U P B 1
H26A H 0.630516 0.447985 0.577289 0.117 Uiso 0.5 1 calc R U P B 1
C27 C 0.6321(4) 0.4109(3) 0.6708(8) 0.076(3) Uani 0.5 1 d . U P B 1
H27A H 0.619367 0.392869 0.640772 0.092 Uiso 0.5 1 calc R U P B 1
N8' N 0.6880(10) 0.4921(9) 0.8041(18) 0.048(4) Uani 0.5 1 d . U P B 1
C28 C 0.6911(13) 0.4950(12) 0.790(2) 0.051(4) Uani 0.5 1 d . U P B 1
N1 N 0.63989(9) 0.33356(10) 0.8995(2) 0.0410(9) Uani 1 1 d . U . B 1
N2 N 0.61770(10) 0.32089(10) 0.8395(3) 0.0432(9) Uani 1 1 d . U . B 1
N3 N 0.61533(10) 0.34463(10) 0.7776(3) 0.0492(10) Uani 1 1 d . U . B 1
C21' C 0.6475(10) 0.3656(14) 0.878(3) 0.036(4) Uani 0.5 1 d . U P B 1
N4 N 0.6535(7) 0.3658(11) 0.874(3) 0.032(3) Uani 0.5 1 d . U P B 1
N5 N 0.69353(12) 0.52775(11) 0.7769(3) 0.0572(11) Uani 1 1 d . U . B 1
N6 N 0.71258(10) 0.54220(10) 0.8385(3) 0.0467(10) Uani 1 1 d . U . B 1
N7 N 0.72012(10) 0.51758(9) 0.8979(2) 0.0413(9) Uani 1 1 d . U . B 1
C28' C 0.706(2) 0.4884(16) 0.868(4) 0.043(4) Uani 0.5 1 d . U P B 1
N8 N 0.7049(17) 0.4858(13) 0.876(3) 0.044(4) Uani 0.5 1 d . U P B 1
C22' C 0.6787(2) 0.3905(2) 0.9107(6) 0.040(2) Uani 0.5 1 d . U P C 2
C23' C 0.6795(2) 0.4267(2) 0.8762(6) 0.043(2) Uani 0.5 1 d . U P C 2
H23B H 0.662610 0.433612 0.833193 0.052 Uiso 0.5 1 d R U P C 2
C24' C 0.7046(2) 0.4510(2) 0.9056(6) 0.044(2) Uani 0.5 1 d . U P C 2
C25' C 0.7296(2) 0.4396(2) 0.9676(5) 0.041(2) Uani 0.5 1 d . U P C 2
H25B H 0.746977 0.456594 0.988061 0.050 Uiso 0.5 1 d R U P C 2
C26' C 0.72815(16) 0.40652(15) 1.000000 0.0374(15) Uani 1 2 d S TU P C 2
H26B H 0.745398 0.399473 1.042410 0.045 Uiso 0.5 1 d R U P C 2
C27' C 0.7024(2) 0.3811(2) 0.9734(5) 0.042(3) Uani 0.5 1 d . U P C 2
H27B H 0.701632 0.357379 0.999999 0.051 Uiso 1 2 d R U P C 2


_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
Co1 N1 2.077(14) 10_557 ?
Co1 N1 2.077(14) . ?
Co1 O3 2.10(2) . ?
Co1 O1 2.131(15) 10_557 ?
Co1 O1 2.131(15) . ?
Co1 O9 2.135(19) . ?
Co1 Co2 2.970(14) . ?
Co1 Co2 2.970(14) 10_557 ?
Co1 Fe2 2.982(15) . ?
Fe1 O3 2.00(3) . ?
Fe1 O1 2.05(2) 10_557 ?
Fe1 O1 2.05(2) . ?
Fe1 N1 2.16(2) 10_557 ?
Fe1 N1 2.16(2) . ?
Fe1 O9 2.21(3) . ?
Co2 N2 2.051(8) . ?
Co2 O1 2.067(8) . ?
Co2 N6 2.074(8) 4_565 ?
Co2 O5 2.074(6) . ?
Co2 O2 2.101(8) . ?
Co2 O9 2.242(6) . ?
Fe2 O2 2.047(10) . ?
Fe2 N6 2.061(10) 4_565 ?
Fe2 O1 2.074(10) . ?
Fe2 O5 2.085(7) . ?
Fe2 N2 2.104(10) . ?
Fe2 O9 2.222(7) . ?
Fe2 Co3 2.981(14) . ?
Co3 O7 2.093(17) . ?
Co3 N7 2.098(12) 11_567 ?
Co3 N7 2.098(12) 4_565 ?
Co3 O9 2.139(16) . ?
Co3 O2 2.142(13) 10_557 ?
Co3 O2 2.142(13) . ?
Fe3 O7 2.03(3) . ?
Fe3 O2 2.08(2) 10_557 ?
Fe3 O2 2.08(2) . ?
Fe3 N7 2.16(2) 11_567 ?
Fe3 N7 2.16(2) 4_565 ?
Fe3 O9 2.18(3) . ?
S1 O4 1.441(5) . ?
S1 O3 1.465(4) . ?
S1 C2 1.756(5) 10_557 ?
S1 C2 1.756(5) . ?
S2 O6 1.435(4) . ?
S2 O5 1.466(3) . ?
S2 C8 1.766(5) . ?
S2 C6 1.766(5) . ?
S3 O8 1.432(5) . ?
S3 O7 1.460(4) . ?
S3 C12 1.776(5) . ?
S3 C12 1.776(5) 10_557 ?
O1 C1 1.313(5) . ?
O2 C7 1.297(5) . ?
C1 C2 1.414(6) . ?
C1 C6 1.417(6) . ?
C2 C3 1.388(6) . ?
C3 C4 1.363(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(7) . ?
C4 C13 1.529(7) . ?
C5 C6 1.387(6) . ?
C5 H5A 0.9500 . ?
C7 C8 1.408(6) . ?
C7 C12 1.411(6) . ?
C8 C9 1.392(6) . ?
C9 C10 1.396(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.385(7) . ?
C10 C14 1.531(7) . ?
C11 C12 1.393(6) . ?
C11 H11A 0.9500 . ?
C13 C15' 1.472(19) . ?
C13 C16' 1.52(2) . ?
C13 C17' 1.531(18) . ?
C13 C16 1.564(13) . ?
C13 C15 1.569(14) . ?
C13 C17 1.652(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C14 C18 1.473(9) . ?
C14 C20 1.511(9) . ?
C14 C19 1.552(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N4' N3 1.28(4) . ?
N4' C22 1.40(4) . ?
N4' C21' 1.41(6) . ?
N4' N4 1.45(5) . ?
C21 C21' 1.23(7) . ?
C21 N4 1.24(5) . ?
C21 N3 1.41(4) . ?
C21 C22 1.45(5) . ?
C22 C23 1.404(13) . ?
C22 C27 1.428(14) . ?
C23 C24 1.418(13) . ?
C23 H23A 0.9500 . ?
C24 C25 1.414(15) . ?
C24 N8' 1.42(4) . ?
C24 C28 1.45(4) . ?
C25 C26 1.363(16) . ?
C25 H25A 0.9500 . ?
C26 C27 1.388(15) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
N8' C28' 1.22(8) . ?
N8' N8 1.32(5) . ?
N8' N5 1.41(3) . ?
C28 N5 1.24(4) . ?
C28 C28' 1.38(6) . ?
C28 N8 1.50(7) . ?
N1 C21' 1.27(5) . ?
N1 N2 1.343(5) . ?
N1 N4 1.36(4) . ?
N2 N3 1.321(5) . ?
N5 N6 1.319(5) . ?
N6 N7 1.342(5) . ?
N7 C28' 1.30(7) . ?
N7 N8 1.36(5) . ?
C22' C27' 1.373(12) . ?
C22' C23' 1.455(12) . ?
C23' C24' 1.380(12) . ?
C23' H23B 0.9600 . ?
C24' C25' 1.417(13) . ?
C25' C25' 1.023(16) 10_557 ?
C25' C26' 1.336(9) . ?
C25' H25B 0.9599 . ?
C26' C27' 1.411(10) 10_557 ?
C26' C27' 1.411(10) . ?
C26' H26B 0.9644 . ?
C26' H26B 0.9644 10_557 ?
C27' C27' 0.840(16) 10_557 ?
C27' H27B 0.9772 . ?

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 Co1 N1 99.7(9) 10_557 . ?
N1 Co1 O3 96.1(6) 10_557 . ?
N1 Co1 O3 96.0(6) . . ?
N1 Co1 O1 87.78(15) 10_557 10_557 ?
N1 Co1 O1 171.9(8) . 10_557 ?
O3 Co1 O1 86.0(7) . 10_557 ?
N1 Co1 O1 171.9(8) 10_557 . ?
N1 Co1 O1 87.79(15) . . ?
O3 Co1 O1 86.0(7) . . ?
O1 Co1 O1 84.6(8) 10_557 . ?
N1 Co1 O9 93.8(7) 10_557 . ?
N1 Co1 O9 93.8(7) . . ?
O3 Co1 O9 164.8(11) . . ?
O1 Co1 O9 82.7(6) 10_557 . ?
O1 Co1 O9 82.7(6) . . ?
N1 Co1 Co2 136.6(9) 10_557 . ?
N1 Co1 Co2 67.5(3) . . ?
O3 Co1 Co2 125.6(5) . . ?
O1 Co1 Co2 104.9(7) 10_557 . ?
O1 Co1 Co2 44.1(3) . . ?
O9 Co1 Co2 48.8(3) . . ?
N1 Co1 Co2 67.5(3) 10_557 10_557 ?
N1 Co1 Co2 136.6(9) . 10_557 ?
O3 Co1 Co2 125.6(5) . 10_557 ?
O1 Co1 Co2 44.1(3) 10_557 10_557 ?
O1 Co1 Co2 104.9(7) . 10_557 ?
O9 Co1 Co2 48.8(3) . 10_557 ?
Co2 Co1 Co2 92.9(6) . 10_557 ?
N1 Co1 Fe2 136.4(9) 10_557 . ?
N1 Co1 Fe2 68.5(3) . . ?
O3 Co1 Fe2 126.1(5) . . ?
O1 Co1 Fe2 104.0(7) 10_557 . ?
O1 Co1 Fe2 44.1(3) . . ?
O9 Co1 Fe2 48.0(3) . . ?
Co2 Co1 Fe2 1.1(3) . . ?
Co2 Co1 Fe2 91.9(5) 10_557 . ?
O3 Fe1 O1 91.1(12) . 10_557 ?
O3 Fe1 O1 91.1(12) . . ?
O1 Fe1 O1 88.9(12) 10_557 . ?
O3 Fe1 N1 96.5(9) . 10_557 ?
O1 Fe1 N1 87.74(17) 10_557 10_557 ?
O1 Fe1 N1 171.8(14) . 10_557 ?
O3 Fe1 N1 96.5(9) . . ?
O1 Fe1 N1 171.8(14) 10_557 . ?
O1 Fe1 N1 87.74(17) . . ?
N1 Fe1 N1 94.5(13) 10_557 . ?
O3 Fe1 O9 171.3(18) . . ?
O1 Fe1 O9 82.8(8) 10_557 . ?
O1 Fe1 O9 82.8(8) . . ?
N1 Fe1 O9 89.3(10) 10_557 . ?
N1 Fe1 O9 89.4(10) . . ?
N2 Co2 O1 87.6(3) . . ?
N2 Co2 N6 96.3(3) . 4_565 ?
O1 Co2 N6 170.6(4) . 4_565 ?
N2 Co2 O5 100.6(3) . . ?
O1 Co2 O5 89.2(3) . . ?
N6 Co2 O5 98.5(3) 4_565 . ?
N2 Co2 O2 171.7(4) . . ?
O1 Co2 O2 89.9(3) . . ?
N6 Co2 O2 85.0(3) 4_565 . ?
O5 Co2 O2 87.3(3) . . ?
N2 Co2 O9 90.8(3) . . ?
O1 Co2 O9 81.6(3) . . ?
N6 Co2 O9 89.7(3) 4_565 . ?
O5 Co2 O9 165.0(4) . . ?
O2 Co2 O9 81.0(3) . . ?
N2 Co2 Co1 66.0(4) . . ?
O1 Co2 Co1 45.9(4) . . ?
N6 Co2 Co1 128.4(5) 4_565 . ?
O5 Co2 Co1 131.2(5) . . ?
O2 Co2 Co1 106.8(4) . . ?
O9 Co2 Co1 45.8(3) . . ?
O2 Fe2 N6 86.8(4) . 4_565 ?
O2 Fe2 O1 91.2(4) . . ?
N6 Fe2 O1 172.4(4) 4_565 . ?
O2 Fe2 O5 88.4(3) . . ?
N6 Fe2 O5 98.6(4) 4_565 . ?
O1 Fe2 O5 88.7(3) . . ?
O2 Fe2 N2 172.5(4) . . ?
N6 Fe2 N2 95.1(4) 4_565 . ?
O1 Fe2 N2 86.0(4) . . ?
O5 Fe2 N2 98.5(4) . . ?
O2 Fe2 O9 82.7(3) . . ?
N6 Fe2 O9 90.6(3) 4_565 . ?
O1 Fe2 O9 81.9(3) . . ?
O5 Fe2 O9 166.8(5) . . ?
N2 Fe2 O9 90.0(3) . . ?
O2 Fe2 Co3 45.9(4) . . ?
N6 Fe2 Co3 66.4(4) 4_565 . ?
O1 Fe2 Co3 107.1(4) . . ?
O5 Fe2 Co3 130.4(5) . . ?
N2 Fe2 Co3 128.5(4) . . ?
O9 Fe2 Co3 45.7(3) . . ?
O2 Fe2 Co1 107.9(5) . . ?
N6 Fe2 Co1 128.4(5) 4_565 . ?
O1 Fe2 Co1 45.6(4) . . ?
O5 Fe2 Co1 130.0(5) . . ?
N2 Fe2 Co1 65.3(4) . . ?
O9 Fe2 Co1 45.6(3) . . ?
Co3 Fe2 Co1 88.7(4) . . ?
O7 Co3 N7 99.1(5) . 11_567 ?
O7 Co3 N7 99.1(5) . 4_565 ?
N7 Co3 N7 100.6(8) 11_567 4_565 ?
O7 Co3 O9 162.2(9) . . ?
N7 Co3 O9 92.2(6) 11_567 . ?
N7 Co3 O9 92.2(6) 4_565 . ?
O7 Co3 O2 84.6(6) . 10_557 ?
N7 Co3 O2 86.20(14) 11_567 10_557 ?
N7 Co3 O2 171.5(7) 4_565 10_557 ?
O9 Co3 O2 82.5(5) . 10_557 ?
O7 Co3 O2 84.6(6) . . ?
N7 Co3 O2 171.5(7) 11_567 . ?
N7 Co3 O2 86.20(14) 4_565 . ?
O9 Co3 O2 82.5(5) . . ?
O2 Co3 O2 86.6(7) 10_557 . ?
O7 Co3 Fe2 124.9(5) . . ?
N7 Co3 Fe2 135.1(7) 11_567 . ?
N7 Co3 Fe2 67.1(3) 4_565 . ?
O9 Co3 Fe2 48.0(3) . . ?
O2 Co3 Fe2 104.5(6) 10_557 . ?
O2 Co3 Fe2 43.3(3) . . ?
O7 Fe3 O2 87.8(10) . 10_557 ?
O7 Fe3 O2 87.8(10) . . ?
O2 Fe3 O2 89.7(12) 10_557 . ?
O7 Fe3 N7 99.3(9) . 11_567 ?
O2 Fe3 N7 86.20(16) 10_557 11_567 ?
O2 Fe3 N7 171.6(14) . 11_567 ?
O7 Fe3 N7 99.3(9) . 4_565 ?
O2 Fe3 N7 171.7(14) 10_557 4_565 ?
O2 Fe3 N7 86.20(16) . 4_565 ?
N7 Fe3 N7 96.9(12) 11_567 4_565 ?
O7 Fe3 O9 166.8(16) . . ?
O2 Fe3 O9 82.9(9) 10_557 . ?
O2 Fe3 O9 82.9(9) . . ?
N7 Fe3 O9 89.4(9) 11_567 . ?
N7 Fe3 O9 89.4(9) 4_565 . ?
O4 S1 O3 115.2(3) . . ?
O4 S1 C2 108.06(19) . 10_557 ?
O3 S1 C2 109.48(17) . 10_557 ?
O4 S1 C2 108.06(19) . . ?
O3 S1 C2 109.48(17) . . ?
C2 S1 C2 106.1(3) 10_557 . ?
O6 S2 O5 115.7(2) . . ?
O6 S2 C8 107.2(2) . . ?
O5 S2 C8 108.6(2) . . ?
O6 S2 C6 107.8(2) . . ?
O5 S2 C6 109.5(2) . . ?
C8 S2 C6 107.8(2) . . ?
O8 S3 O7 115.6(3) . . ?
O8 S3 C12 108.27(19) . . ?
O7 S3 C12 109.73(18) . . ?
O8 S3 C12 108.27(19) . 10_557 ?
O7 S3 C12 109.73(18) . 10_557 ?
C12 S3 C12 104.7(3) . 10_557 ?
C1 O1 Fe1 131.1(9) . . ?
C1 O1 Co2 132.7(3) . . ?
Fe1 O1 Co2 93.4(9) . . ?
C1 O1 Fe2 132.9(3) . . ?
Fe1 O1 Fe2 93.7(9) . . ?
Co2 O1 Fe2 1.5(5) . . ?
C1 O1 Co1 134.0(6) . . ?
Fe1 O1 Co1 3.5(13) . . ?
Co2 O1 Co1 90.0(5) . . ?
Fe2 O1 Co1 90.3(6) . . ?
C7 O2 Fe2 131.9(3) . . ?
C7 O2 Fe3 134.6(8) . . ?
Fe2 O2 Fe3 92.8(8) . . ?
C7 O2 Co2 131.5(3) . . ?
Fe2 O2 Co2 0.4(4) . . ?
Fe3 O2 Co2 93.2(8) . . ?
C7 O2 Co3 136.6(5) . . ?
Fe2 O2 Co3 90.7(5) . . ?
Fe3 O2 Co3 2.2(11) . . ?
Co2 O2 Co3 91.1(5) . . ?
S1 O3 Fe1 119.2(9) . . ?
S1 O3 Co1 122.3(6) . . ?
Fe1 O3 Co1 3.1(15) . . ?
S2 O5 Co2 120.0(3) . . ?
S2 O5 Fe2 119.1(3) . . ?
Co2 O5 Fe2 1.5(5) . . ?
S3 O7 Fe3 121.2(9) . . ?
S3 O7 Co3 123.3(5) . . ?
Fe3 O7 Co3 2.1(13) . . ?
Co1 O9 Co3 154.3(8) . . ?
Co1 O9 Fe3 151.9(10) . . ?
Co3 O9 Fe3 2.4(13) . . ?
Co1 O9 Fe1 3.4(14) . . ?
Co3 O9 Fe1 150.9(10) . . ?
Fe3 O9 Fe1 148.4(12) . . ?
Co1 O9 Fe2 86.4(3) . . ?
Co3 O9 Fe2 86.2(3) . . ?
Fe3 O9 Fe2 85.5(3) . . ?
Fe1 O9 Fe2 85.4(3) . . ?
Co1 O9 Co2 85.4(3) . 10_557 ?
Co3 O9 Co2 87.5(2) . 10_557 ?
Fe3 O9 Co2 86.8(3) . 10_557 ?
Fe1 O9 Co2 84.5(3) . 10_557 ?
Fe2 O9 Co2 147.0(2) . 10_557 ?
Co1 O9 Co2 85.4(3) . . ?
Co3 O9 Co2 87.5(2) . . ?
Fe3 O9 Co2 86.8(3) . . ?
Fe1 O9 Co2 84.5(3) . . ?
Fe2 O9 Co2 1.4(4) . . ?
Co2 O9 Co2 147.7(4) 10_557 . ?
O1 C1 C2 122.6(4) . . ?
O1 C1 C6 122.9(4) . . ?
C2 C1 C6 114.5(4) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 S1 114.6(4) . . ?
C1 C2 S1 123.3(3) . . ?
C4 C3 C2 122.7(5) . . ?
C4 C3 H3A 118.6 . . ?
C2 C3 H3A 118.6 . . ?
C3 C4 C5 116.7(4) . . ?
C3 C4 C13 120.4(5) . . ?
C5 C4 C13 122.9(5) . . ?
C6 C5 C4 122.0(5) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C1 122.0(4) . . ?
C5 C6 S2 115.4(4) . . ?
C1 C6 S2 122.6(3) . . ?
O2 C7 C8 124.6(4) . . ?
O2 C7 C12 121.6(4) . . ?
C8 C7 C12 113.8(4) . . ?
C9 C8 C7 123.2(4) . . ?
C9 C8 S2 113.8(4) . . ?
C7 C8 S2 123.0(3) . . ?
C8 C9 C10 121.4(5) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C11 C10 C9 116.7(5) . . ?
C11 C10 C14 120.1(5) . . ?
C9 C10 C14 123.1(5) . . ?
C10 C11 C12 121.5(5) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C7 123.2(4) . . ?
C11 C12 S3 113.4(4) . . ?
C7 C12 S3 123.0(3) . . ?
C15' C13 C16' 102.5(12) . . ?
C15' C13 C4 114.5(8) . . ?
C16' C13 C4 107.3(8) . . ?
C15' C13 C17' 113.5(12) . . ?
C16' C13 C17' 112.6(12) . . ?
C4 C13 C17' 106.4(7) . . ?
C4 C13 C16 107.7(6) . . ?
C4 C13 C15 109.3(6) . . ?
C16 C13 C15 103.4(8) . . ?
C4 C13 C17 108.5(6) . . ?
C16 C13 C17 93.7(8) . . ?
C15 C13 C17 130.9(8) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C15' H15D 109.5 . . ?
C13 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C13 C16' H16D 109.5 . . ?
C13 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C13 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C13 C17' H17D 109.5 . . ?
C13 C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C13 C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C18 C14 C20 115.0(7) . . ?
C18 C14 C10 112.2(5) . . ?
C20 C14 C10 110.2(5) . . ?
C18 C14 C19 104.8(6) . . ?
C20 C14 C19 105.1(7) . . ?
C10 C14 C19 108.8(5) . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 N4' C22 136(2) . . ?
N3 N4' C21' 105(3) . . ?
C22 N4' C21' 119(3) . . ?
N3 N4' N4 109(3) . . ?
C22 N4' N4 113(3) . . ?
C21' N4' N4 9(3) . . ?
C21' C21 N4 11(3) . . ?
C21' C21 N3 108(4) . . ?
N4 C21 N3 114(3) . . ?
C21' C21 C22 129(5) . . ?
N4 C21 C22 125(3) . . ?
N3 C21 C22 121(3) . . ?
C23 C22 N4' 122.3(15) . . ?
C23 C22 C27 117.7(9) . . ?
N4' C22 C27 119.6(14) . . ?
C23 C22 C21 115.4(18) . . ?
N4' C22 C21 10(2) . . ?
C27 C22 C21 126.9(18) . . ?
C22 C23 C24 121.6(9) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C25 C24 C23 118.8(9) . . ?
C25 C24 N8' 123.5(14) . . ?
C23 C24 N8' 117.6(13) . . ?
C25 C24 C28 113.9(16) . . ?
C23 C24 C28 127.2(16) . . ?
N8' C24 C28 11(2) . . ?
C26 C25 C24 119.4(10) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C25 C26 C27 122.8(11) . . ?
C25 C26 H26A 118.6 . . ?
C27 C26 H26A 118.6 . . ?
C26 C27 C22 119.7(10) . . ?
C26 C27 H27A 120.2 . . ?
C22 C27 H27A 120.2 . . ?
C28' N8' N8 6(5) . . ?
C28' N8' N5 106(4) . . ?
N8 N8' N5 111(3) . . ?
C28' N8' C24 128(4) . . ?
N8 N8' C24 124(3) . . ?
N5 N8' C24 125(2) . . ?
N5 C28 C28' 107(4) . . ?
N5 C28 C24 137(3) . . ?
C28' C28 C24 114(3) . . ?
N5 C28 N8 110(4) . . ?
C28' C28 N8 4(5) . . ?
C24 C28 N8 110(3) . . ?
C21' N1 N2 106(2) . . ?
C21' N1 N4 9(3) . . ?
N2 N1 N4 109.1(17) . . ?
C21' N1 Co1 143(2) . . ?
N2 N1 Co1 110.5(5) . . ?
N4 N1 Co1 140.4(18) . . ?
C21' N1 Fe1 143(2) . . ?
N2 N1 Fe1 110.2(7) . . ?
N4 N1 Fe1 140.5(18) . . ?
Co1 N1 Fe1 3.4(13) . . ?
N3 N2 N1 109.2(3) . . ?
N3 N2 Co2 134.8(4) . . ?
N1 N2 Co2 116.0(3) . . ?
N3 N2 Fe2 135.0(4) . . ?
N1 N2 Fe2 115.7(4) . . ?
Co2 N2 Fe2 0.6(4) . . ?
N4' N3 N2 109.5(14) . . ?
N4' N3 C21 10(3) . . ?
N2 N3 C21 102.5(17) . . ?
C21 C21' N1 112(5) . . ?
C21 C21' N4' 8(3) . . ?
N1 C21' N4' 110(3) . . ?
C21 N4 N1 105(3) . . ?
C21 N4 N4' 7(3) . . ?
N1 N4 N4' 102(3) . . ?
C28 N5 N6 108.8(19) . . ?
C28 N5 N8' 10(3) . . ?
N6 N5 N8' 103.7(14) . . ?
N5 N6 N7 110.5(3) . . ?
N5 N6 Co2 132.5(4) . 3_655 ?
N7 N6 Co2 116.7(3) . 3_655 ?
C28' N7 N6 104(2) . . ?
C28' N7 N8 6(4) . . ?
N6 N7 N8 109(2) . . ?
C28' N7 Co3 145(2) . 3_655 ?
N6 N7 Co3 111.1(5) . 3_655 ?
N8 N7 Co3 139.3(19) . 3_655 ?
C28' N7 Fe3 146(3) . 3_655 ?
N6 N7 Fe3 110.6(7) . 3_655 ?
N8 N7 Fe3 140(2) . 3_655 ?
Co3 N7 Fe3 2.2(11) 3_655 3_655 ?
N8' C28' N7 115(5) . . ?
N8' C28' C28 10(3) . . ?
N7 C28' C28 110(4) . . ?
N8' N8 N7 105(3) . . ?
N8' N8 C28 9(3) . . ?
N7 N8 C28 100(3) . . ?
C27' C22' C23' 119.6(8) . . ?
C24' C23' C22' 119.7(9) . . ?
C24' C23' H23B 120.4 . . ?
C22' C23' H23B 119.9 . . ?
C23' C24' C25' 118.8(8) . . ?
C25' C25' C26' 67.5(4) 10_557 . ?
C25' C25' C24' 133.8(5) 10_557 . ?
C26' C25' C24' 121.0(8) . . ?
C25' C25' H25B 70.3 10_557 . ?
C26' C25' H25B 120.3 . . ?
C24' C25' H25B 118.6 . . ?
C25' C26' C27' 139.5(7) . 10_557 ?
C25' C26' C27' 122.2(6) 10_557 10_557 ?
C25' C26' C27' 122.2(6) . . ?
C25' C26' C27' 139.5(7) 10_557 . ?
C27' C26' C27' 34.6(7) 10_557 . ?
C25' C26' H26B 119.4 . . ?
C25' C26' H26B 87.6 10_557 . ?
C27' C26' H26B 93.6 10_557 . ?
C27' C26' H26B 118.4 . . ?
C27' C27' C22' 136.2(5) 10_557 . ?
C27' C27' C26' 72.7(3) 10_557 . ?
C22' C27' C26' 118.7(8) . . ?
C27' C27' H27B 64.6 10_557 . ?
C22' C27' H27B 121.4 . . ?
C26' C27' H27B 119.8 . . ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.082

# start Validation Reply Form

_vrf_FORMU01_CoFe16              
;
PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data. 
RESPONSE: H atoms on coordinated water molecules cannot be properly added and included
in molecular formula directly.
;

# end Validation Reply Form




####################################################################### 
# 
# 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_Fe16
_database_code_depnum_ccdc_archive 'CCDC 2153013'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C224 H216 Fe16 N64 O52 S16'
_chemical_formula_weight         6043.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   51.070(3)
_cell_length_b                   17.5178(11)
_cell_length_c                   52.146(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.784(2)
_cell_angle_gamma                90
_cell_volume                     46489(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9364
_cell_measurement_theta_min      2.3142
_cell_measurement_theta_max      23.4206

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.863
_exptl_crystal_F_000             12384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.602
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132196
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.222
_diffrn_reflns_theta_max         23.545
_diffrn_reflns_theta_full        23.545
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             34333
_reflns_number_gt                21429
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1038P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34333
_refine_ls_number_parameters     1834
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1798
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.76774(2) 0.58308(4) 0.67251(2) 0.03089(18) Uani 1 1 d . . . . .
Fe2 Fe 0.77194(2) 0.42498(4) 0.64965(2) 0.03256(19) Uani 1 1 d . . . . .
Fe3 Fe 0.82771(2) 0.46512(4) 0.64068(2) 0.03249(19) Uani 1 1 d . . . . .
Fe4 Fe 0.82494(2) 0.61567(4) 0.66956(2) 0.03249(19) Uani 1 1 d . . . . .
Fe5 Fe 0.62815(2) 0.94517(4) 0.60735(2) 0.03126(18) Uani 1 1 d . . . . .
Fe6 Fe 0.64117(2) 1.09189(4) 0.58094(2) 0.03367(19) Uani 1 1 d . . . . .
Fe7 Fe 0.60805(2) 1.04533(4) 0.53332(2) 0.03461(19) Uani 1 1 d . . . . .
Fe8 Fe 0.59223(2) 0.90191(4) 0.56067(2) 0.03477(19) Uani 1 1 d . . . . .
S1 S 0.75190(2) 0.57975(7) 0.72899(2) 0.0347(3) Uani 1 1 d . . . . .
S2 S 0.76352(3) 0.29126(7) 0.68723(2) 0.0380(3) Uani 1 1 d . . . . .
S3 S 0.86823(3) 0.35361(8) 0.66928(3) 0.0404(3) Uani 1 1 d . . . . .
S4 S 0.85933(3) 0.62805(8) 0.72124(2) 0.0384(3) Uani 1 1 d . . . . .
S5 S 0.59660(3) 0.96746(8) 0.65583(2) 0.0382(3) Uani 1 1 d . . . . .
S6 S 0.62287(3) 1.23957(7) 0.60738(2) 0.0429(4) Uani 1 1 d . . . . .
S7 S 0.56113(3) 1.15603(8) 0.51869(2) 0.0427(4) Uani 1 1 d . . . . .
S8 S 0.53291(3) 0.88748(8) 0.56815(2) 0.0396(3) Uani 1 1 d . . . . .
O1 O 0.76805(6) 0.46630(16) 0.68790(6) 0.0336(8) Uani 1 1 d . . . . .
O2 O 0.80811(6) 0.38042(17) 0.66183(6) 0.0339(8) Uani 1 1 d . . . . .
O3 O 0.84396(6) 0.51058(17) 0.67795(6) 0.0370(8) Uani 1 1 d . . . . .
O4 O 0.80129(6) 0.60073(17) 0.69898(5) 0.0310(8) Uani 1 1 d . . . . .
O5 O 0.74700(6) 0.61376(16) 0.70315(5) 0.0304(8) Uani 1 1 d . . . . .
O6 O 0.73615(6) 0.61039(18) 0.74829(6) 0.0397(9) Uani 1 1 d . . . . .
O7 O 0.75696(6) 0.31918(17) 0.66102(6) 0.0373(8) Uani 1 1 d . . . . .
O8 O 0.75285(6) 0.21787(18) 0.69283(6) 0.0442(9) Uani 1 1 d . . . . .
O9 O 0.85865(6) 0.38929(17) 0.64497(6) 0.0368(8) Uani 1 1 d . . . . .
O10 O 0.88903(7) 0.3002(2) 0.66739(7) 0.0542(10) Uani 1 1 d . . . . .
O11 O 0.85146(6) 0.66739(17) 0.69744(6) 0.0362(8) Uani 1 1 d . . . . .
O12 O 0.87735(6) 0.6693(2) 0.73903(6) 0.0482(9) Uani 1 1 d . . . . .
O13 O 0.62185(6) 1.06296(17) 0.61366(6) 0.0340(8) Uani 1 1 d . . . . .
O14 O 0.60606(6) 1.13374(19) 0.56137(6) 0.0416(9) Uani 1 1 d . . . . .
O15 O 0.57322(6) 1.00054(18) 0.54624(6) 0.0362(8) Uani 1 1 d . . . . .
O16 O 0.58517(6) 0.93807(17) 0.59807(6) 0.0326(8) Uani 1 1 d . . . . .
O17 O 0.61921(6) 0.93183(17) 0.64527(6) 0.0350(8) Uani 1 1 d . . . . .
O18 O 0.59468(6) 0.95474(19) 0.68281(6) 0.0442(9) Uani 1 1 d . . . . .
O19 O 0.64511(6) 1.20027(18) 0.59780(6) 0.0399(9) Uani 1 1 d . . . . .
O20 O 0.62922(7) 1.31206(19) 0.61884(6) 0.0531(10) Uani 1 1 d . . . . .
O21 O 0.58341(6) 1.11546(19) 0.50962(6) 0.0451(9) Uani 1 1 d . . . . .
O22 O 0.54635(7) 1.2001(2) 0.49977(6) 0.0570(11) Uani 1 1 d . . . . .
O23 O 0.55539(6) 0.85108(18) 0.55751(6) 0.0405(9) Uani 1 1 d . . . . .
O24 O 0.50884(6) 0.8469(2) 0.56478(6) 0.0455(9) Uani 1 1 d . . . . .
O25 O 0.79491(6) 0.53517(17) 0.64792(5) 0.0323(8) Uani 1 1 d . . . . .
O26 O 0.62655(6) 0.98019(17) 0.56742(5) 0.0323(8) Uani 1 1 d . . . . .
N1 N 0.77365(8) 0.6975(2) 0.65858(7) 0.0339(10) Uani 1 1 d . . . . .
N2 N 0.79975(8) 0.7082(2) 0.65783(7) 0.0364(10) Uani 1 1 d . . . . .
N3 N 0.80463(8) 0.7776(3) 0.65007(8) 0.0471(12) Uani 1 1 d . . . . .
N4 N 0.78138(9) 0.8135(3) 0.64574(9) 0.0569(13) Uani 1 1 d . . . . .
N5 N 0.67007(8) 0.9709(2) 0.61248(7) 0.0307(10) Uani 1 1 d . . . . .
N6 N 0.67398(8) 1.0377(2) 0.60038(7) 0.0324(10) Uani 1 1 d . . . . .
N7 N 0.69893(9) 1.0529(2) 0.60124(8) 0.0384(11) Uani 1 1 d . . . . .
N8 N 0.71199(8) 0.9956(3) 0.61384(8) 0.0438(11) Uani 1 1 d . . . . .
N9 N 0.71259(9) 0.5802(2) 0.63825(8) 0.0445(11) Uani 1 1 d . . . . .
N10 N 0.73496(8) 0.5495(2) 0.64744(7) 0.0336(10) Uani 1 1 d . . . . .
N11 N 0.73628(8) 0.4796(2) 0.63820(8) 0.0366(10) Uani 1 1 d . . . . .
N12 N 0.71495(9) 0.4638(2) 0.62299(8) 0.0434(11) Uani 1 1 d . . . . .
N13 N 0.64248(8) 0.7651(3) 0.60622(8) 0.0462(11) Uani 1 1 d . . . . .
N14 N 0.62978(8) 0.8275(2) 0.59766(7) 0.0363(10) Uani 1 1 d . . . . .
N15 N 0.61270(8) 0.8083(3) 0.57814(8) 0.0428(11) Uani 1 1 d . . . . .
N16 N 0.61359(8) 0.7338(3) 0.57377(8) 0.0480(12) Uani 1 1 d . . . . .
N17 N 0.85504(8) 0.6808(2) 0.62441(8) 0.0456(11) Uani 1 1 d . . . . .
N18 N 0.84605(8) 0.6232(2) 0.63703(7) 0.0354(10) Uani 1 1 d . . . . .
N19 N 0.84649(7) 0.5588(2) 0.62300(7) 0.0340(10) Uani 1 1 d . . . . .
N21 N 0.89387(8) 0.6789(2) 0.49141(8) 0.0448(11) Uani 1 1 d . . . . .
N22 N 0.89599(8) 0.6184(3) 0.47646(7) 0.0374(10) Uani 1 1 d . . . . .
N23 N 0.88905(7) 0.5557(2) 0.48856(7) 0.0378(10) Uani 1 1 d . . . . .
N25 N 0.64475(8) 1.0922(2) 0.52455(7) 0.0361(10) Uani 1 1 d . . . . .
N26 N 0.65934(9) 1.1104(2) 0.54632(8) 0.0390(11) Uani 1 1 d . . . . .
N27 N 0.68313(9) 1.1325(3) 0.54128(8) 0.0486(12) Uani 1 1 d . . . . .
N29 N 0.69323(8) 1.0821(2) 0.39352(7) 0.0337(10) Uani 1 1 d . . . . .
N30 N 0.71796(8) 1.0988(2) 0.38820(7) 0.0359(10) Uani 1 1 d . . . . .
N31 N 0.73153(8) 1.1236(3) 0.40882(9) 0.0495(12) Uani 1 1 d . . . . .
C1 C 0.75606(9) 0.4374(3) 0.70667(9) 0.0306(12) Uani 1 1 d . . . . .
C2 C 0.74651(9) 0.4819(3) 0.72641(9) 0.0345(12) Uani 1 1 d . . . . .
C3 C 0.73239(10) 0.4495(3) 0.74571(9) 0.0434(14) Uani 1 1 d . . . . .
H3A H 0.726033 0.481736 0.758466 0.052 Uiso 1 1 calc R U . . .
C4 C 0.72757(10) 0.3726(3) 0.74658(10) 0.0434(14) Uani 1 1 d . . . . .
C5 C 0.73821(10) 0.3278(3) 0.72884(10) 0.0438(14) Uani 1 1 d . . . . .
H5A H 0.736153 0.274082 0.729951 0.053 Uiso 1 1 calc R U . . .
C6 C 0.75200(10) 0.3573(3) 0.70909(9) 0.0365(13) Uani 1 1 d . . . . .
C7 C 0.81548(10) 0.3288(3) 0.67858(9) 0.0331(12) Uani 1 1 d . . . . .
C8 C 0.79819(10) 0.2857(3) 0.69232(10) 0.0420(14) Uani 1 1 d . . . . .
C9 C 0.80702(12) 0.2316(3) 0.71045(11) 0.0640(18) Uani 1 1 d . . . . .
H9A H 0.794418 0.205743 0.719682 0.077 Uiso 1 1 calc R U . . .
C10 C 0.83331(13) 0.2134(4) 0.71574(14) 0.087(2) Uani 1 1 d . . . . .
C11 C 0.85086(12) 0.2542(3) 0.70169(13) 0.075(2) Uani 1 1 d . . . . .
H11A H 0.869149 0.244244 0.704642 0.090 Uiso 1 1 calc R U . . .
C12 C 0.84233(11) 0.3087(3) 0.68358(10) 0.0436(14) Uani 1 1 d . . . . .
C13 C 0.86436(9) 0.4929(3) 0.69344(9) 0.0313(12) Uani 1 1 d . . . . .
C14 C 0.87867(9) 0.4242(3) 0.69179(9) 0.0320(12) Uani 1 1 d . . . . .
C15 C 0.90054(10) 0.4059(3) 0.70816(9) 0.0421(14) Uani 1 1 d . . . . .
H15A H 0.909304 0.358988 0.705649 0.050 Uiso 1 1 calc R U . . .
C16 C 0.91010(10) 0.4532(3) 0.72799(9) 0.0412(14) Uani 1 1 d . . . . .
C17 C 0.89633(10) 0.5207(3) 0.73073(9) 0.0413(14) Uani 1 1 d . . . . .
H17A H 0.901988 0.554515 0.744329 0.050 Uiso 1 1 calc R U . . .
C18 C 0.87442(9) 0.5407(3) 0.71415(9) 0.0328(12) Uani 1 1 d . . . . .
C19 C 0.80555(10) 0.5990(3) 0.72382(9) 0.0309(12) Uani 1 1 d . . . . .
C20 C 0.83067(9) 0.6079(3) 0.73701(9) 0.0369(13) Uani 1 1 d . . . . .
C21 C 0.83461(10) 0.6069(3) 0.76380(9) 0.0458(14) Uani 1 1 d . . . . .
H21A H 0.851978 0.612811 0.771596 0.055 Uiso 1 1 calc R U . . .
C22 C 0.81414(11) 0.5976(3) 0.77965(10) 0.0521(16) Uani 1 1 d . . . . .
C23 C 0.78934(10) 0.5901(3) 0.76700(9) 0.0440(14) Uani 1 1 d . . . . .
H23A H 0.774652 0.584749 0.776893 0.053 Uiso 1 1 calc R U . . .
C24 C 0.78522(9) 0.5903(3) 0.74042(9) 0.0330(12) Uani 1 1 d . . . . .
C25 C 0.71151(13) 0.3382(3) 0.76729(12) 0.0632(18) Uani 1 1 d . . . . .
C27 C 0.93373(11) 0.4302(4) 0.74595(10) 0.0540(16) Uani 1 1 d . . . . .
C28 C 0.81931(12) 0.5999(5) 0.80931(11) 0.069(2) Uani 1 1 d . . . . .
C29 C 0.70289(16) 0.3983(4) 0.78642(14) 0.109(3) Uani 1 1 d . . . . .
H29A H 0.691839 0.436708 0.777132 0.164 Uiso 1 1 calc R U . . .
H29B H 0.692883 0.373358 0.799305 0.164 Uiso 1 1 calc R U . . .
H29C H 0.718447 0.423035 0.795002 0.164 Uiso 1 1 calc R U . . .
C30 C 0.68676(13) 0.2993(4) 0.75382(13) 0.088(2) Uani 1 1 d . . . . .
H30A H 0.675904 0.337626 0.744285 0.132 Uiso 1 1 calc R U . . .
H30B H 0.692149 0.260199 0.741879 0.132 Uiso 1 1 calc R U . . .
H30C H 0.676604 0.275381 0.766795 0.132 Uiso 1 1 calc R U . . .
C31 C 0.72848(13) 0.2798(4) 0.78209(11) 0.078(2) Uani 1 1 d . . . . .
H31A H 0.718610 0.256977 0.795481 0.118 Uiso 1 1 calc R U . . .
H31B H 0.733537 0.239860 0.770308 0.118 Uiso 1 1 calc R U . . .
H31C H 0.744298 0.304706 0.790081 0.118 Uiso 1 1 calc R U . . .
C26 C 0.8402(3) 0.1627(7) 0.7412(3) 0.091(3) Uani 0.593(6) 1 d D . P A 1
C32 C 0.8280(3) 0.0845(7) 0.7318(2) 0.091(3) Uani 0.593(6) 1 d D . P A 1
H32A H 0.809032 0.090230 0.727986 0.136 Uiso 0.593(6) 1 calc R U P A 1
H32B H 0.835985 0.068348 0.716191 0.136 Uiso 0.593(6) 1 calc R U P A 1
H32C H 0.831535 0.045954 0.745262 0.136 Uiso 0.593(6) 1 calc R U P A 1
C33 C 0.8691(3) 0.1685(14) 0.7483(4) 0.091(3) Uani 0.593(6) 1 d D . P A 1
H33A H 0.878586 0.155522 0.733284 0.136 Uiso 0.593(6) 1 calc R U P A 1
H33B H 0.873494 0.220799 0.753756 0.136 Uiso 0.593(6) 1 calc R U P A 1
H33C H 0.874138 0.133075 0.762351 0.136 Uiso 0.593(6) 1 calc R U P A 1
C34 C 0.8275(2) 0.1841(7) 0.7659(2) 0.091(3) Uani 0.593(6) 1 d D . P A 1
H34A H 0.808331 0.181561 0.762760 0.136 Uiso 0.593(6) 1 calc R U P A 1
H34B H 0.833351 0.148380 0.779681 0.136 Uiso 0.593(6) 1 calc R U P A 1
H34C H 0.832708 0.236104 0.771085 0.136 Uiso 0.593(6) 1 calc R U P A 1
C26' C 0.8453(4) 0.1352(11) 0.7269(4) 0.091(3) Uani 0.407(6) 1 d D . P A 2
C32' C 0.8261(4) 0.1009(12) 0.7447(4) 0.091(3) Uani 0.407(6) 1 d D . P A 2
H32D H 0.809480 0.089065 0.734826 0.136 Uiso 0.407(6) 1 calc R U P A 2
H32E H 0.833644 0.054024 0.752519 0.136 Uiso 0.407(6) 1 calc R U P A 2
H32F H 0.822994 0.137653 0.758323 0.136 Uiso 0.407(6) 1 calc R U P A 2
C33' C 0.8704(5) 0.152(2) 0.7429(6) 0.091(3) Uani 0.407(6) 1 d D . P A 2
H33D H 0.883126 0.174552 0.731889 0.136 Uiso 0.407(6) 1 calc R U P A 2
H33E H 0.866959 0.188768 0.756454 0.136 Uiso 0.407(6) 1 calc R U P A 2
H33F H 0.877609 0.105139 0.750650 0.136 Uiso 0.407(6) 1 calc R U P A 2
C34' C 0.8554(3) 0.0722(9) 0.7094(3) 0.091(3) Uani 0.407(6) 1 d D . P A 2
H34D H 0.840845 0.054191 0.697473 0.136 Uiso 0.407(6) 1 calc R U P A 2
H34E H 0.869316 0.092970 0.699673 0.136 Uiso 0.407(6) 1 calc R U P A 2
H34F H 0.862292 0.029493 0.720078 0.136 Uiso 0.407(6) 1 calc R U P A 2
C35 C 0.95644(11) 0.4102(4) 0.73003(11) 0.078(2) Uani 1 1 d . . . . .
H35A H 0.971754 0.395344 0.741522 0.117 Uiso 1 1 calc R U . . .
H35B H 0.951304 0.367759 0.718459 0.117 Uiso 1 1 calc R U . . .
H35C H 0.960882 0.454753 0.719874 0.117 Uiso 1 1 calc R U . . .
C36 C 0.94170(11) 0.4942(4) 0.76506(10) 0.0663(18) Uani 1 1 d . . . . .
H36A H 0.956954 0.477893 0.776388 0.099 Uiso 1 1 calc R U . . .
H36B H 0.946228 0.540037 0.755601 0.099 Uiso 1 1 calc R U . . .
H36C H 0.927028 0.505604 0.775409 0.099 Uiso 1 1 calc R U . . .
C37 C 0.92634(12) 0.3587(4) 0.76128(11) 0.0700(19) Uani 1 1 d . . . . .
H37A H 0.941410 0.343094 0.772974 0.105 Uiso 1 1 calc R U . . .
H37B H 0.911442 0.370687 0.771262 0.105 Uiso 1 1 calc R U . . .
H37C H 0.921490 0.316942 0.749285 0.105 Uiso 1 1 calc R U . . .
C38 C 0.82891(18) 0.6737(7) 0.81703(14) 0.154(5) Uani 1 1 d . . . . .
H38A H 0.844642 0.685398 0.808215 0.231 Uiso 1 1 calc R U . . .
H38B H 0.815346 0.712026 0.812483 0.231 Uiso 1 1 calc R U . . .
H38C H 0.833333 0.674181 0.835679 0.231 Uiso 1 1 calc R U . . .
C39 C 0.83940(15) 0.5374(6) 0.81724(13) 0.152(5) Uani 1 1 d . . . . .
H39A H 0.832289 0.487559 0.811708 0.228 Uiso 1 1 calc R U . . .
H39B H 0.855696 0.547063 0.809098 0.228 Uiso 1 1 calc R U . . .
H39C H 0.843060 0.537687 0.835992 0.228 Uiso 1 1 calc R U . . .
C40 C 0.79543(12) 0.5814(4) 0.82256(10) 0.078(2) Uani 1 1 d . . . . .
H40A H 0.788967 0.530758 0.817170 0.117 Uiso 1 1 calc R U . . .
H40B H 0.799785 0.581758 0.841224 0.117 Uiso 1 1 calc R U . . .
H40C H 0.781799 0.619603 0.818028 0.117 Uiso 1 1 calc R U . . .
C41 C 0.60971(9) 1.1018(3) 0.63065(9) 0.0326(12) Uani 1 1 d . . . . .
C42 C 0.59729(10) 1.0674(3) 0.65085(9) 0.0384(13) Uani 1 1 d . . . . .
C43 C 0.58471(11) 1.1089(3) 0.66830(10) 0.0496(15) Uani 1 1 d . . . . .
H43A H 0.576495 1.082363 0.681335 0.060 Uiso 1 1 calc R U . . .
C44 C 0.58336(12) 1.1876(4) 0.66789(10) 0.0614(17) Uani 1 1 d . . . . .
C45 C 0.59552(11) 1.2227(3) 0.64826(10) 0.0575(16) Uani 1 1 d . . . . .
H45A H 0.594828 1.276757 0.646990 0.069 Uiso 1 1 calc R U . . .
C46 C 0.60870(10) 1.1823(3) 0.63033(9) 0.0409(13) Uani 1 1 d . . . . .
C47 C 0.59285(10) 1.1964(3) 0.56245(9) 0.0369(13) Uani 1 1 d . . . . .
C48 C 0.59820(10) 1.2528(3) 0.58237(9) 0.0416(14) Uani 1 1 d . . . . .
C49 C 0.58327(11) 1.3182(3) 0.58370(11) 0.0525(15) Uani 1 1 d . . . . .
H49A H 0.587262 1.352939 0.597465 0.063 Uiso 1 1 calc R U . . .
C50 C 0.56257(12) 1.3348(3) 0.56548(13) 0.0582(17) Uani 1 1 d . . . . .
C51 C 0.55782(10) 1.2834(3) 0.54614(12) 0.0524(15) Uani 1 1 d . . . . .
H51A H 0.544107 1.294119 0.533190 0.063 Uiso 1 1 calc R U . . .
C52 C 0.57175(10) 1.2170(3) 0.54427(10) 0.0406(13) Uani 1 1 d . . . . .
C53 C 0.54878(10) 1.0220(3) 0.54445(9) 0.0368(13) Uani 1 1 d . . . . .
C54 C 0.54007(9) 1.0916(3) 0.53204(8) 0.0330(12) Uani 1 1 d . . . . .
C55 C 0.51393(10) 1.1150(3) 0.53054(9) 0.0388(13) Uani 1 1 d . . . . .
H55A H 0.509276 1.162033 0.522321 0.047 Uiso 1 1 calc R U . . .
C56 C 0.49444(9) 1.0719(3) 0.54065(9) 0.0376(13) Uani 1 1 d . . . . .
C57 C 0.50219(9) 1.0031(3) 0.55222(9) 0.0379(13) Uani 1 1 d . . . . .
H57A H 0.489291 0.971959 0.559186 0.045 Uiso 1 1 calc R U . . .
C58 C 0.52811(9) 0.9781(3) 0.55395(8) 0.0321(12) Uani 1 1 d . . . . .
C59 C 0.56545(9) 0.9243(3) 0.61207(9) 0.0351(12) Uani 1 1 d . . . . .
C60 C 0.54042(10) 0.9016(3) 0.60157(9) 0.0411(14) Uani 1 1 d . . . . .
C61 C 0.51983(10) 0.8875(3) 0.61630(10) 0.0585(17) Uani 1 1 d . . . . .
H61A H 0.503296 0.872678 0.608121 0.070 Uiso 1 1 calc R U . . .
C62 C 0.52278(11) 0.8947(4) 0.64333(11) 0.069(2) Uani 1 1 d . . . . .
C63 C 0.54711(11) 0.9187(4) 0.65402(10) 0.0585(17) Uani 1 1 d . . . . .
H63A H 0.549784 0.924484 0.672163 0.070 Uiso 1 1 calc R U . . .
C64 C 0.56776(9) 0.9346(3) 0.63912(9) 0.0394(13) Uani 1 1 d . . . . .
C65 C 0.56919(16) 1.2336(4) 0.68735(12) 0.080(2) Uani 1 1 d . . . . .
C66 C 0.54563(15) 1.4057(4) 0.56887(17) 0.091(2) Uani 1 1 d D . . . .
C67 C 0.46602(10) 1.0971(3) 0.53866(10) 0.0476(15) Uani 1 1 d . . . . .
C68 C 0.50011(15) 0.8678(5) 0.65941(15) 0.1407(19) Uani 1 1 d D U . . .
C69 C 0.5897(3) 1.2855(8) 0.7023(2) 0.089(2) Uani 0.558(6) 1 d . . P B 1
H69A H 0.603425 1.253840 0.711207 0.134 Uiso 0.558(6) 1 calc R U P B 1
H69B H 0.597651 1.319584 0.690186 0.134 Uiso 0.558(6) 1 calc R U P B 1
H69C H 0.581077 1.315987 0.714885 0.134 Uiso 0.558(6) 1 calc R U P B 1
C70 C 0.5599(3) 1.1869(7) 0.7089(3) 0.089(2) Uani 0.558(6) 1 d . . P B 1
H70A H 0.574636 1.157405 0.717019 0.134 Uiso 0.558(6) 1 calc R U P B 1
H70B H 0.552978 1.220840 0.721647 0.134 Uiso 0.558(6) 1 calc R U P B 1
H70C H 0.546032 1.152037 0.702063 0.134 Uiso 0.558(6) 1 calc R U P B 1
C71 C 0.5483(3) 1.2806(8) 0.6737(2) 0.089(2) Uani 0.558(6) 1 d . . P B 1
H71A H 0.555681 1.309564 0.659939 0.134 Uiso 0.558(6) 1 calc R U P B 1
H71B H 0.534219 1.247319 0.666304 0.134 Uiso 0.558(6) 1 calc R U P B 1
H71C H 0.541166 1.316121 0.685889 0.134 Uiso 0.558(6) 1 calc R U P B 1
C69' C 0.5825(4) 1.2221(10) 0.7129(3) 0.089(2) Uani 0.442(6) 1 d . . P B 2
H69D H 0.584845 1.167314 0.716149 0.134 Uiso 0.442(6) 1 calc R U P B 2
H69E H 0.599769 1.247037 0.713844 0.134 Uiso 0.442(6) 1 calc R U P B 2
H69F H 0.571964 1.244229 0.725875 0.134 Uiso 0.442(6) 1 calc R U P B 2
C70' C 0.5398(3) 1.1898(9) 0.6900(3) 0.089(2) Uani 0.442(6) 1 d . . P B 2
H70D H 0.528964 1.193998 0.673672 0.134 Uiso 0.442(6) 1 calc R U P B 2
H70E H 0.542762 1.135829 0.694258 0.134 Uiso 0.442(6) 1 calc R U P B 2
H70F H 0.530772 1.214401 0.703682 0.134 Uiso 0.442(6) 1 calc R U P B 2
C71' C 0.5645(4) 1.3145(10) 0.6800(3) 0.089(2) Uani 0.442(6) 1 d . . P B 2
H71D H 0.555475 1.316972 0.662678 0.134 Uiso 0.442(6) 1 calc R U P B 2
H71E H 0.553500 1.338657 0.692267 0.134 Uiso 0.442(6) 1 calc R U P B 2
H71F H 0.581306 1.341465 0.680236 0.134 Uiso 0.442(6) 1 calc R U P B 2
C72 C 0.5554(4) 1.4533(10) 0.5930(4) 0.131(4) Uani 0.493(7) 1 d D . P C 1
H72A H 0.543960 1.497891 0.594329 0.197 Uiso 0.493(7) 1 calc R U P C 1
H72B H 0.554847 1.421777 0.608453 0.197 Uiso 0.493(7) 1 calc R U P C 1
H72C H 0.573435 1.470368 0.591362 0.197 Uiso 0.493(7) 1 calc R U P C 1
C73 C 0.5452(4) 1.4492(9) 0.5428(3) 0.131(4) Uani 0.493(7) 1 d D . P C 1
H73A H 0.534551 1.495549 0.543681 0.197 Uiso 0.493(7) 1 calc R U P C 1
H73B H 0.563137 1.462998 0.539388 0.197 Uiso 0.493(7) 1 calc R U P C 1
H73C H 0.537506 1.416306 0.528927 0.197 Uiso 0.493(7) 1 calc R U P C 1
C74 C 0.5165(3) 1.3836(10) 0.5685(5) 0.131(4) Uani 0.493(7) 1 d D . P C 1
H74A H 0.505951 1.429447 0.570643 0.197 Uiso 0.493(7) 1 calc R U P C 1
H74B H 0.510901 1.359380 0.551956 0.197 Uiso 0.493(7) 1 calc R U P C 1
H74C H 0.514088 1.347732 0.582496 0.197 Uiso 0.493(7) 1 calc R U P C 1
C72' C 0.5614(4) 1.4763(9) 0.5721(5) 0.131(4) Uani 0.507(7) 1 d . . P C 2
H72D H 0.577159 1.466364 0.583573 0.197 Uiso 0.507(7) 1 calc R U P C 2
H72E H 0.566462 1.493060 0.555269 0.197 Uiso 0.507(7) 1 calc R U P C 2
H72F H 0.550884 1.516220 0.579495 0.197 Uiso 0.507(7) 1 calc R U P C 2
C73' C 0.5200(4) 1.4030(11) 0.5521(4) 0.131(4) Uani 0.507(7) 1 d . . P C 2
H73D H 0.512577 1.351400 0.552500 0.197 Uiso 0.507(7) 1 calc R U P C 2
H73E H 0.507572 1.439471 0.558620 0.197 Uiso 0.507(7) 1 calc R U P C 2
H73F H 0.523150 1.416311 0.534394 0.197 Uiso 0.507(7) 1 calc R U P C 2
C74' C 0.5323(4) 1.3944(9) 0.5959(4) 0.131(4) Uani 0.507(7) 1 d . . P C 2
H74D H 0.521498 1.348038 0.594970 0.197 Uiso 0.507(7) 1 calc R U P C 2
H74E H 0.546105 1.389672 0.609998 0.197 Uiso 0.507(7) 1 calc R U P C 2
H74F H 0.521222 1.438619 0.598927 0.197 Uiso 0.507(7) 1 calc R U P C 2
C75 C 0.4622(2) 1.1771(8) 0.5249(3) 0.0832(19) Uani 0.489(5) 1 d . . P D 1
H75A H 0.468676 1.174412 0.507767 0.125 Uiso 0.489(5) 1 calc R U P D 1
H75B H 0.443485 1.190386 0.523276 0.125 Uiso 0.489(5) 1 calc R U P D 1
H75C H 0.472030 1.216115 0.535150 0.125 Uiso 0.489(5) 1 calc R U P D 1
C76 C 0.4500(2) 1.0345(8) 0.5227(3) 0.0832(19) Uani 0.489(5) 1 d . . P D 1
H76A H 0.455948 1.031994 0.505317 0.125 Uiso 0.489(5) 1 calc R U P D 1
H76B H 0.452713 0.984820 0.531143 0.125 Uiso 0.489(5) 1 calc R U P D 1
H76C H 0.431253 1.047414 0.521579 0.125 Uiso 0.489(5) 1 calc R U P D 1
C77 C 0.4564(2) 1.0989(9) 0.5648(3) 0.0832(19) Uani 0.489(5) 1 d . . P D 1
H77A H 0.437940 1.115259 0.563545 0.125 Uiso 0.489(5) 1 calc R U P D 1
H77B H 0.457806 1.047864 0.572472 0.125 Uiso 0.489(5) 1 calc R U P D 1
H77C H 0.466975 1.134944 0.575672 0.125 Uiso 0.489(5) 1 calc R U P D 1
C75' C 0.4573(2) 1.1133(9) 0.5093(3) 0.0832(19) Uani 0.511(5) 1 d . . P D 2
H75D H 0.438911 1.129755 0.507585 0.125 Uiso 0.511(5) 1 calc R U P D 2
H75E H 0.468403 1.153599 0.502975 0.125 Uiso 0.511(5) 1 calc R U P D 2
H75F H 0.459241 1.066638 0.499315 0.125 Uiso 0.511(5) 1 calc R U P D 2
C76' C 0.4465(2) 1.0402(8) 0.5486(3) 0.0832(19) Uani 0.511(5) 1 d . . P D 2
H76D H 0.428745 1.061767 0.546454 0.125 Uiso 0.511(5) 1 calc R U P D 2
H76E H 0.446997 0.992522 0.538812 0.125 Uiso 0.511(5) 1 calc R U P D 2
H76F H 0.451256 1.029893 0.566854 0.125 Uiso 0.511(5) 1 calc R U P D 2
C77' C 0.4649(2) 1.1701(8) 0.5550(3) 0.0832(19) Uani 0.511(5) 1 d . . P D 2
H77D H 0.446735 1.188624 0.554336 0.125 Uiso 0.511(5) 1 calc R U P D 2
H77E H 0.471088 1.158620 0.572919 0.125 Uiso 0.511(5) 1 calc R U P D 2
H77F H 0.476110 1.209369 0.548286 0.125 Uiso 0.511(5) 1 calc R U P D 2
C78 C 0.47787(15) 0.9188(5) 0.65368(16) 0.142(2) Uani 1 1 d D U . . .
H78A H 0.474320 0.923598 0.634992 0.213 Uiso 1 1 calc R U . . .
H78B H 0.462350 0.897929 0.661052 0.213 Uiso 1 1 calc R U . . .
H78C H 0.481986 0.969142 0.661149 0.213 Uiso 1 1 calc R U . . .
C79 C 0.48820(15) 0.7855(5) 0.64926(14) 0.142(2) Uani 1 1 d D U . . .
H79A H 0.501715 0.746055 0.652192 0.214 Uiso 1 1 calc R U . . .
H79B H 0.473001 0.772432 0.658680 0.214 Uiso 1 1 calc R U . . .
H79C H 0.482752 0.788844 0.630826 0.214 Uiso 1 1 calc R U . . .
C80 C 0.50871(15) 0.8527(5) 0.68671(13) 0.139(2) Uani 1 1 d D U . . .
H80A H 0.523737 0.817735 0.687758 0.208 Uiso 1 1 calc R U . . .
H80B H 0.513871 0.900853 0.695288 0.208 Uiso 1 1 calc R U . . .
H80C H 0.494235 0.829640 0.695192 0.208 Uiso 1 1 calc R U . . .
C81 C 0.76279(9) 0.7629(3) 0.65079(9) 0.0339(12) Uani 1 1 d . . . . .
C82 C 0.73587(11) 0.7877(3) 0.65021(10) 0.0534(15) Uani 1 1 d . . . . .
C83 C 0.71672(12) 0.7461(3) 0.66259(10) 0.0586(17) Uani 1 1 d . . . . .
H83A H 0.721747 0.700594 0.671640 0.070 Uiso 1 1 calc R U . . .
C84 C 0.69089(11) 0.7702(3) 0.66178(9) 0.0441(14) Uani 1 1 d . . . . .
H84A H 0.678548 0.741858 0.670578 0.053 Uiso 1 1 calc R U . . .
C85 C 0.68278(12) 0.8359(4) 0.64813(10) 0.0620(17) Uani 1 1 d . . . . .
H85A H 0.664991 0.852101 0.647539 0.074 Uiso 1 1 calc R U . . .
C86 C 0.70159(11) 0.8785(3) 0.63504(10) 0.0531(16) Uani 1 1 d . . . . .
C87 C 0.72793(11) 0.8543(3) 0.63627(10) 0.0534(16) Uani 1 1 d . . . . .
H87A H 0.740431 0.882746 0.627715 0.064 Uiso 1 1 calc R U . . .
C88 C 0.69391(10) 0.9467(3) 0.62042(9) 0.0308(12) Uani 1 1 d . . . . .
C89 C 0.70027(10) 0.5262(3) 0.62346(10) 0.0394(13) Uani 1 1 d . . . . .
C90 C 0.67441(12) 0.5407(4) 0.61056(12) 0.0639(18) Uani 1 1 d . . . . .
C91 C 0.65931(14) 0.4806(4) 0.59917(15) 0.094(3) Uani 1 1 d . . . . .
H91A H 0.665616 0.429632 0.600491 0.113 Uiso 1 1 calc R U . . .
C92 C 0.63528(14) 0.4961(4) 0.58607(16) 0.101(3) Uani 1 1 d . . . . .
H92A H 0.624970 0.454879 0.578980 0.122 Uiso 1 1 calc R U . . .
C93 C 0.62576(14) 0.5697(4) 0.58295(15) 0.093(3) Uani 1 1 d . . . . .
H93A H 0.609428 0.579436 0.573409 0.112 Uiso 1 1 calc R U . . .
C94 C 0.64089(13) 0.6299(4) 0.59428(12) 0.0655(18) Uani 1 1 d . . . . .
C95 C 0.66482(12) 0.6155(3) 0.60816(12) 0.0625(17) Uani 1 1 d . . . . .
H95A H 0.674681 0.656425 0.616032 0.075 Uiso 1 1 calc R U . . .
C96 C 0.63239(10) 0.7074(3) 0.59114(10) 0.0432(14) Uani 1 1 d . . . . .
C98 C 0.87064(15) 0.6930(4) 0.58065(14) 0.0476(18) Uani 0.716(3) 1 d . U P E 1
C99 C 0.87663(19) 0.7692(5) 0.58245(17) 0.076(2) Uani 0.716(3) 1 d . U P E 1
H99A H 0.874139 0.796184 0.597854 0.091 Uiso 0.716(3) 1 calc R U P E 1
C100 C 0.8863(2) 0.8068(5) 0.56198(17) 0.084(3) Uani 0.716(3) 1 d . U P E 1
H10A H 0.891257 0.858842 0.563909 0.101 Uiso 0.716(3) 1 calc R U P E 1
C101 C 0.88877(17) 0.7716(4) 0.53931(15) 0.066(2) Uani 0.716(3) 1 d . U P E 1
H10B H 0.894417 0.799390 0.525119 0.079 Uiso 0.716(3) 1 calc R U P E 1
C102 C 0.88301(14) 0.6947(4) 0.53697(13) 0.0421(17) Uani 0.716(3) 1 d . U P E 1
C103 C 0.87459(13) 0.6543(4) 0.55778(13) 0.0392(17) Uani 0.716(3) 1 d . U P E 1
H10C H 0.871541 0.600893 0.556472 0.047 Uiso 0.716(3) 1 calc R U P E 1
N20 N 0.8571(3) 0.5755(12) 0.6019(3) 0.031(2) Uani 0.716(3) 1 d . U P E 1
C97 C 0.8622(4) 0.6559(7) 0.6022(4) 0.036(2) Uani 0.716(3) 1 d . U P E 1
N24 N 0.8828(4) 0.5783(5) 0.5117(4) 0.027(2) Uani 0.716(3) 1 d . U P E 1
C104 C 0.8862(5) 0.6545(9) 0.5138(5) 0.030(2) Uani 0.716(3) 1 d . U P E 1
C98' C 0.8669(3) 0.5316(10) 0.5807(3) 0.039(3) Uani 0.284(3) 1 d . U P E 2
C99' C 0.8700(4) 0.4545(11) 0.5811(3) 0.038(4) Uani 0.284(3) 1 d . U P E 2
H99B H 0.866467 0.425523 0.595833 0.045 Uiso 0.284(3) 1 calc R U P E 2
C201 C 0.8814(3) 0.4502(11) 0.5381(3) 0.029(4) Uani 0.284(3) 1 d . U P E 2
H20A H 0.885397 0.421223 0.523557 0.035 Uiso 0.284(3) 1 calc R U P E 2
C200 C 0.8784(12) 0.419(4) 0.5592(14) 0.030(5) Uani 0.284(3) 1 d . U P E 2
H20B H 0.882268 0.366039 0.560483 0.036 Uiso 0.284(3) 1 calc R U P E 2
C202 C 0.8788(3) 0.5271(9) 0.5368(3) 0.032(3) Uani 0.284(3) 1 d . U P E 2
C203 C 0.8726(3) 0.5698(10) 0.5578(3) 0.037(3) Uani 0.284(3) 1 d . U P E 2
H20C H 0.872107 0.623924 0.556843 0.044 Uiso 0.284(3) 1 calc R U P E 2
N20' N 0.8598(8) 0.6374(19) 0.6021(8) 0.037(3) Uani 0.284(3) 1 d . U P E 2
C97' C 0.8525(11) 0.571(4) 0.5984(11) 0.037(3) Uani 0.284(3) 1 d . U P E 2
C204 C 0.8828(13) 0.561(2) 0.5127(13) 0.030(3) Uani 0.284(3) 1 d D U P E 2
N24' N 0.8853(11) 0.640(2) 0.5129(10) 0.031(3) Uani 0.284(3) 1 d D U P E 2
N28 N 0.68373(10) 1.1293(3) 0.51590(9) 0.0539(17) Uani 0.666(4) 1 d . U P F 1
C105 C 0.66015(9) 1.1020(3) 0.50551(9) 0.0428(19) Uani 0.666(4) 1 d . U P F 1
N32 N 0.71527(10) 1.1236(3) 0.42771(9) 0.0543(17) Uani 0.666(4) 1 d . U P F 1
C112 C 0.69217(9) 1.0971(3) 0.41804(9) 0.0413(19) Uani 0.666(4) 1 d . U P F 1
C106 C 0.65421(14) 1.0994(4) 0.47688(13) 0.0359(17) Uani 0.666(4) 1 d . U P F 1
C107 C 0.62850(16) 1.0903(5) 0.46614(14) 0.036(2) Uani 0.666(4) 1 d . U P F 1
H10D H 0.614269 1.086512 0.476696 0.043 Uiso 0.666(4) 1 calc R U P F 1
C108 C 0.6243(5) 1.0868(16) 0.4393(6) 0.035(3) Uani 0.666(4) 1 d . U P F 1
H10E H 0.606794 1.083426 0.431700 0.042 Uiso 0.666(4) 1 calc R U P F 1
C109 C 0.64427(15) 1.0880(4) 0.42393(13) 0.0314(18) Uani 0.666(4) 1 d . U P F 1
H10F H 0.640811 1.082177 0.405850 0.038 Uiso 0.666(4) 1 calc R U P F 1
C110 C 0.66984(13) 1.0979(4) 0.43457(12) 0.0279(15) Uani 0.666(4) 1 d . U P F 1
C111 C 0.67440(15) 1.1034(4) 0.46071(13) 0.0359(17) Uani 0.666(4) 1 d . U P F 1
H11B H 0.691911 1.110157 0.468024 0.043 Uiso 0.666(4) 1 calc R U P F 1
C206 C 0.7065(3) 1.1279(10) 0.4994(3) 0.054(3) Uani 0.334(4) 1 d . U P F 2
C207 C 0.7317(3) 1.1456(11) 0.5078(3) 0.062(4) Uani 0.334(4) 1 d . U P F 2
H20D H 0.735684 1.153333 0.525731 0.075 Uiso 0.334(4) 1 calc R U P F 2
C208 C 0.7506(3) 1.1525(11) 0.4930(3) 0.063(4) Uani 0.334(4) 1 d . U P F 2
H20E H 0.767325 1.169323 0.500202 0.076 Uiso 0.334(4) 1 calc R U P F 2
C209 C 0.7477(3) 1.1379(10) 0.4695(3) 0.060(4) Uani 0.334(4) 1 d . U P F 2
H20F H 0.762914 1.135062 0.460147 0.072 Uiso 0.334(4) 1 calc R U P F 2
C210 C 0.7205(3) 1.1242(10) 0.4550(3) 0.056(3) Uani 0.334(4) 1 d . U P F 2
C211 C 0.7007(3) 1.1145(9) 0.4720(3) 0.047(3) Uani 0.334(4) 1 d . U P F 2
H21B H 0.683513 1.099296 0.465604 0.056 Uiso 0.334(4) 1 calc R U P F 2
C205 C 0.68373(10) 1.1293(3) 0.51590(9) 0.065(3) Uani 0.334(4) 1 d . U P F 2
N28' N 0.66015(9) 1.1020(3) 0.50551(9) 0.037(2) Uani 0.334(4) 1 d . U P F 2
C212 C 0.71527(10) 1.1236(3) 0.42771(9) 0.052(3) Uani 0.334(4) 1 d . U P F 2
N32' N 0.69217(9) 1.0971(3) 0.41804(9) 0.031(2) Uani 0.334(4) 1 d . U P F 2


_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 O5 2.060(3) . ?
Fe1 N10 2.119(4) . ?
Fe1 O4 2.131(3) . ?
Fe1 O25 2.138(3) . ?
Fe1 N1 2.161(4) . ?
Fe1 O1 2.197(3) . ?
Fe2 O2 2.057(3) . ?
Fe2 N11 2.100(4) . ?
Fe2 O7 2.109(3) . ?
Fe2 N30 2.123(4) 7_666 ?
Fe2 O1 2.146(3) . ?
Fe2 O25 2.264(3) . ?
Fe3 O9 2.062(3) . ?
Fe3 O25 2.135(3) . ?
Fe3 O2 2.145(3) . ?
Fe3 N19 2.147(4) . ?
Fe3 N29 2.166(4) 7_666 ?
Fe3 O3 2.198(3) . ?
Fe4 O4 2.047(3) . ?
Fe4 N18 2.088(4) . ?
Fe4 O11 2.107(3) . ?
Fe4 O3 2.110(3) . ?
Fe4 N2 2.127(4) . ?
Fe4 O25 2.308(3) . ?
Fe5 O17 2.079(3) . ?
Fe5 O13 2.118(3) . ?
Fe5 N14 2.125(4) . ?
Fe5 O26 2.166(3) . ?
Fe5 N5 2.182(4) . ?
Fe5 O16 2.211(3) . ?
Fe6 O19 2.095(3) . ?
Fe6 O13 2.103(3) . ?
Fe6 N6 2.110(4) . ?
Fe6 O14 2.119(3) . ?
Fe6 N26 2.123(4) . ?
Fe6 O26 2.190(3) . ?
Fe7 O21 2.088(3) . ?
Fe7 O15 2.106(3) . ?
Fe7 N23 2.118(4) 7_666 ?
Fe7 N25 2.131(4) . ?
Fe7 O14 2.139(3) . ?
Fe7 O26 2.253(3) . ?
Fe8 O23 2.076(3) . ?
Fe8 O15 2.091(3) . ?
Fe8 N22 2.105(4) 7_666 ?
Fe8 N15 2.110(4) . ?
Fe8 O16 2.110(3) . ?
Fe8 O26 2.230(3) . ?
S1 O6 1.443(3) . ?
S1 O5 1.476(3) . ?
S1 C2 1.740(5) . ?
S1 C24 1.766(5) . ?
S2 O8 1.436(3) . ?
S2 O7 1.464(3) . ?
S2 C6 1.760(5) . ?
S2 C8 1.771(5) . ?
S3 O10 1.425(3) . ?
S3 O9 1.461(3) . ?
S3 C14 1.757(5) . ?
S3 C12 1.758(5) . ?
S4 O12 1.445(3) . ?
S4 O11 1.447(3) . ?
S4 C18 1.766(5) . ?
S4 C20 1.773(5) . ?
S5 O18 1.436(3) . ?
S5 O17 1.460(3) . ?
S5 C64 1.746(5) . ?
S5 C42 1.770(5) . ?
S6 O20 1.429(3) . ?
S6 O19 1.452(3) . ?
S6 C48 1.752(5) . ?
S6 C46 1.762(5) . ?
S7 O22 1.420(3) . ?
S7 O21 1.454(3) . ?
S7 C54 1.744(5) . ?
S7 C52 1.759(5) . ?
S8 O24 1.418(3) . ?
S8 O23 1.463(3) . ?
S8 C58 1.760(5) . ?
S8 C60 1.770(5) . ?
O1 C1 1.299(5) . ?
O2 C7 1.291(5) . ?
O3 C13 1.302(5) . ?
O4 C19 1.296(5) . ?
O13 C41 1.313(5) . ?
O14 C47 1.292(5) . ?
O15 C53 1.300(5) . ?
O16 C59 1.314(5) . ?
N1 C81 1.322(6) . ?
N1 N2 1.350(5) . ?
N2 N3 1.312(5) . ?
N3 N4 1.346(5) . ?
N4 C81 1.341(6) . ?
N5 C88 1.323(5) . ?
N5 N6 1.352(5) . ?
N6 N7 1.299(5) . ?
N7 N8 1.346(5) . ?
N8 C88 1.326(6) . ?
N9 N10 1.316(5) . ?
N9 C89 1.344(6) . ?
N10 N11 1.320(5) . ?
N11 N12 1.322(5) . ?
N12 C89 1.326(6) . ?
N13 N14 1.330(5) . ?
N13 C96 1.356(6) . ?
N14 N15 1.327(5) . ?
N15 N16 1.326(5) . ?
N16 C96 1.346(6) . ?
N17 N18 1.310(5) . ?
N17 C97 1.316(19) . ?
N17 N20' 1.43(4) . ?
N18 N19 1.345(5) . ?
N19 N20 1.300(18) . ?
N19 C97' 1.36(6) . ?
N21 N22 1.325(5) . ?
N21 C104 1.33(3) . ?
N21 N24' 1.41(5) . ?
N22 N23 1.330(5) . ?
N23 C204 1.33(7) . ?
N23 N24 1.333(19) . ?
N25 N28' 1.328(5) . ?
N25 C105 1.328(5) . ?
N25 N26 1.343(5) . ?
N26 N27 1.322(5) . ?
N27 C205 1.327(6) . ?
N27 N28 1.327(6) . ?
N29 N32' 1.311(5) . ?
N29 C112 1.311(5) . ?
N29 N30 1.347(5) . ?
N30 N31 1.304(5) . ?
N31 C212 1.340(6) . ?
N31 N32 1.340(6) . ?
C1 C2 1.410(6) . ?
C1 C6 1.425(6) . ?
C2 C3 1.405(6) . ?
C3 C4 1.372(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.360(7) . ?
C4 C25 1.532(7) . ?
C5 C6 1.395(6) . ?
C5 H5A 0.9500 . ?
C7 C8 1.403(6) . ?
C7 C12 1.418(7) . ?
C8 C9 1.388(7) . ?
C9 C10 1.385(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.400(8) . ?
C10 C26' 1.590(19) . ?
C10 C26 1.613(13) . ?
C11 C12 1.388(7) . ?
C11 H11A 0.9500 . ?
C13 C14 1.415(6) . ?
C13 C18 1.428(6) . ?
C14 C15 1.385(6) . ?
C15 C16 1.382(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.390(7) . ?
C16 C27 1.519(7) . ?
C17 C18 1.401(6) . ?
C17 H17A 0.9500 . ?
C19 C20 1.413(6) . ?
C19 C24 1.414(6) . ?
C20 C21 1.395(6) . ?
C21 C22 1.395(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.384(7) . ?
C22 C28 1.548(7) . ?
C23 C24 1.384(6) . ?
C23 H23A 0.9500 . ?
C25 C31 1.510(8) . ?
C25 C29 1.540(8) . ?
C25 C30 1.552(8) . ?
C27 C35 1.522(7) . ?
C27 C36 1.532(7) . ?
C27 C37 1.550(8) . ?
C28 C38 1.428(11) . ?
C28 C40 1.487(8) . ?
C28 C39 1.533(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 C33 1.494(14) . ?
C26 C34 1.535(14) . ?
C26 C32 1.567(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C26' C33' 1.502(17) . ?
C26' C32' 1.527(16) . ?
C26' C34' 1.547(16) . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.410(6) . ?
C41 C46 1.412(7) . ?
C42 C43 1.367(6) . ?
C43 C44 1.380(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.385(7) . ?
C44 C65 1.525(8) . ?
C45 C46 1.390(6) . ?
C45 H45A 0.9500 . ?
C47 C52 1.421(7) . ?
C47 C48 1.443(7) . ?
C48 C49 1.381(7) . ?
C49 C50 1.392(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.358(7) . ?
C50 C66 1.532(8) . ?
C51 C52 1.372(7) . ?
C51 H51A 0.9500 . ?
C53 C58 1.428(6) . ?
C53 C54 1.433(6) . ?
C54 C55 1.393(6) . ?
C55 C56 1.387(7) . ?
C55 H55A 0.9500 . ?
C56 C57 1.391(7) . ?
C56 C67 1.513(7) . ?
C57 C58 1.390(6) . ?
C57 H57A 0.9500 . ?
C59 C60 1.405(7) . ?
C59 C64 1.417(6) . ?
C60 C61 1.376(7) . ?
C61 C62 1.410(7) . ?
C61 H61A 0.9500 . ?
C62 C63 1.384(7) . ?
C62 C68 1.558(9) . ?
C63 C64 1.389(7) . ?
C63 H63A 0.9500 . ?
C65 C69' 1.459(17) . ?
C65 C71' 1.483(18) . ?
C65 C71 1.482(14) . ?
C65 C70 1.497(13) . ?
C65 C69 1.548(14) . ?
C65 C70' 1.701(17) . ?
C66 C72' 1.477(19) . ?
C66 C73' 1.51(2) . ?
C66 C74 1.535(16) . ?
C66 C73 1.557(14) . ?
C66 C72 1.556(15) . ?
C66 C74' 1.63(2) . ?
C67 C77 1.489(15) . ?
C67 C76' 1.530(14) . ?
C67 C77' 1.541(14) . ?
C67 C76 1.567(14) . ?
C67 C75' 1.582(14) . ?
C67 C75 1.579(15) . ?
C68 C78 1.457(7) . ?
C68 C80 1.478(7) . ?
C68 C79 1.634(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C69' H69D 0.9800 . ?
C69' H69E 0.9800 . ?
C69' H69F 0.9800 . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
C73' H73D 0.9800 . ?
C73' H73E 0.9800 . ?
C73' H73F 0.9800 . ?
C74' H74D 0.9800 . ?
C74' H74E 0.9800 . ?
C74' H74F 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?
C77' H77D 0.9800 . ?
C77' H77E 0.9800 . ?
C77' H77F 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.440(7) . ?
C82 C83 1.418(7) . ?
C82 C87 1.416(7) . ?
C83 C84 1.382(7) . ?
C83 H83A 0.9500 . ?
C84 C85 1.397(7) . ?
C84 H84A 0.9500 . ?
C85 C86 1.434(8) . ?
C85 H85A 0.9500 . ?
C86 C87 1.407(7) . ?
C86 C88 1.452(7) . ?
C87 H87A 0.9500 . ?
C89 C90 1.453(7) . ?
C90 C95 1.401(8) . ?
C90 C91 1.406(8) . ?
C91 C92 1.381(8) . ?
C91 H91A 0.9500 . ?
C92 C93 1.384(8) . ?
C92 H92A 0.9500 . ?
C93 C94 1.407(8) . ?
C93 H93A 0.9500 . ?
C94 C95 1.391(8) . ?
C94 C96 1.430(7) . ?
C95 H95A 0.9500 . ?
C98 C99 1.370(10) . ?
C98 C97 1.399(18) . ?
C98 C103 1.401(9) . ?
C99 C100 1.379(11) . ?
C99 H99A 0.9500 . ?
C100 C101 1.349(10) . ?
C100 H10A 0.9500 . ?
C101 C102 1.383(10) . ?
C101 H10B 0.9500 . ?
C102 C103 1.393(9) . ?
C102 C104 1.42(2) . ?
C103 H10C 0.9500 . ?
N20 C97 1.43(2) . ?
N24 C104 1.349(12) . ?
C98' C99' 1.36(2) . ?
C98' C203 1.42(2) . ?
C98' C97' 1.41(6) . ?
C99' C200 1.40(7) . ?
C99' H99B 0.9500 . ?
C201 C200 1.25(7) . ?
C201 C202 1.35(2) . ?
C201 H20A 0.9500 . ?
C200 H20B 0.9500 . ?
C202 C203 1.38(2) . ?
C202 C204 1.42(6) . ?
C203 H20C 0.9500 . ?
N20' C97' 1.22(7) . ?
C204 N24' 1.401(19) . ?
N28 C105 1.365(6) . ?
C105 C106 1.499(8) . ?
N32 C112 1.328(6) . ?
C112 C110 1.485(8) . ?
C106 C111 1.387(9) . ?
C106 C107 1.393(10) . ?
C107 C108 1.40(3) . ?
C107 H10D 0.9500 . ?
C108 C109 1.35(3) . ?
C108 H10E 0.9500 . ?
C109 C110 1.387(10) . ?
C109 H10F 0.9500 . ?
C110 C111 1.367(9) . ?
C111 H11B 0.9500 . ?
C206 C207 1.36(2) . ?
C206 C211 1.45(2) . ?
C206 C205 1.502(16) . ?
C207 C208 1.29(2) . ?
C207 H20D 0.9500 . ?
C208 C209 1.25(2) . ?
C208 H20E 0.9500 . ?
C209 C210 1.54(2) . ?
C209 H20F 0.9500 . ?
C210 C211 1.41(2) . ?
C210 C212 1.425(16) . ?
C211 H21B 0.9500 . ?
C205 N28' 1.365(6) . ?
C212 N32' 1.328(6) . ?

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
O5 Fe1 N10 96.88(14) . . ?
O5 Fe1 O4 84.12(11) . . ?
N10 Fe1 O4 172.19(14) . . ?
O5 Fe1 O25 165.65(12) . . ?
N10 Fe1 O25 92.30(14) . . ?
O4 Fe1 O25 85.32(11) . . ?
O5 Fe1 N1 96.54(13) . . ?
N10 Fe1 N1 100.08(15) . . ?
O4 Fe1 N1 87.47(13) . . ?
O25 Fe1 N1 92.67(13) . . ?
O5 Fe1 O1 87.03(11) . . ?
N10 Fe1 O1 87.05(14) . . ?
O4 Fe1 O1 85.27(11) . . ?
O25 Fe1 O1 82.43(11) . . ?
N1 Fe1 O1 171.55(14) . . ?
O2 Fe2 N11 175.13(16) . . ?
O2 Fe2 O7 85.25(12) . . ?
N11 Fe2 O7 98.86(15) . . ?
O2 Fe2 N30 86.03(14) . 7_666 ?
N11 Fe2 N30 95.58(16) . 7_666 ?
O7 Fe2 N30 102.14(14) . 7_666 ?
O2 Fe2 O1 89.52(12) . . ?
N11 Fe2 O1 88.01(14) . . ?
O7 Fe2 O1 88.36(11) . . ?
N30 Fe2 O1 168.19(14) 7_666 . ?
O2 Fe2 O25 83.16(12) . . ?
N11 Fe2 O25 92.30(14) . . ?
O7 Fe2 O25 164.08(12) . . ?
N30 Fe2 O25 87.92(13) 7_666 . ?
O1 Fe2 O25 80.69(11) . . ?
O9 Fe3 O25 163.01(12) . . ?
O9 Fe3 O2 83.39(12) . . ?
O25 Fe3 O2 84.27(11) . . ?
O9 Fe3 N19 99.97(14) . . ?
O25 Fe3 N19 91.24(13) . . ?
O2 Fe3 N19 173.43(13) . . ?
O9 Fe3 N29 99.46(13) . 7_666 ?
O25 Fe3 N29 91.39(13) . 7_666 ?
O2 Fe3 N29 86.52(13) . 7_666 ?
N19 Fe3 N29 98.41(15) . 7_666 ?
O9 Fe3 O3 84.74(12) . . ?
O25 Fe3 O3 83.07(12) . . ?
O2 Fe3 O3 87.36(12) . . ?
N19 Fe3 O3 87.34(13) . . ?
N29 Fe3 O3 172.13(14) 7_666 . ?
O4 Fe4 N18 173.51(14) . . ?
O4 Fe4 O11 85.59(12) . . ?
N18 Fe4 O11 100.82(14) . . ?
O4 Fe4 O3 91.31(12) . . ?
N18 Fe4 O3 87.91(14) . . ?
O11 Fe4 O3 88.49(12) . . ?
O4 Fe4 N2 86.13(13) . . ?
N18 Fe4 N2 93.42(15) . . ?
O11 Fe4 N2 102.07(14) . . ?
O3 Fe4 N2 168.88(15) . . ?
O4 Fe4 O25 83.04(11) . . ?
N18 Fe4 O25 90.48(13) . . ?
O11 Fe4 O25 164.31(11) . . ?
O3 Fe4 O25 81.01(12) . . ?
N2 Fe4 O25 87.93(14) . . ?
O17 Fe5 O13 85.04(12) . . ?
O17 Fe5 N14 97.65(14) . . ?
O13 Fe5 N14 172.30(14) . . ?
O17 Fe5 O26 162.26(12) . . ?
O13 Fe5 O26 83.07(11) . . ?
N14 Fe5 O26 92.59(13) . . ?
O17 Fe5 N5 101.40(13) . . ?
O13 Fe5 N5 86.57(13) . . ?
N14 Fe5 N5 99.90(15) . . ?
O26 Fe5 N5 90.99(13) . . ?
O17 Fe5 O16 84.78(11) . . ?
O13 Fe5 O16 85.86(12) . . ?
N14 Fe5 O16 87.20(14) . . ?
O26 Fe5 O16 81.29(11) . . ?
N5 Fe5 O16 169.78(13) . . ?
O19 Fe6 O13 85.01(12) . . ?
O19 Fe6 N6 99.30(14) . . ?
O13 Fe6 N6 84.81(14) . . ?
O19 Fe6 O14 86.34(13) . . ?
O13 Fe6 O14 92.20(12) . . ?
N6 Fe6 O14 173.34(15) . . ?
O19 Fe6 N26 100.66(14) . . ?
O13 Fe6 N26 174.22(15) . . ?
N6 Fe6 N26 95.25(16) . . ?
O14 Fe6 N26 87.12(14) . . ?
O19 Fe6 O26 164.40(12) . . ?
O13 Fe6 O26 82.84(11) . . ?
N6 Fe6 O26 89.33(13) . . ?
O14 Fe6 O26 84.38(12) . . ?
N26 Fe6 O26 91.38(14) . . ?
O21 Fe7 O15 85.71(12) . . ?
O21 Fe7 N23 103.81(15) . 7_666 ?
O15 Fe7 N23 87.70(14) . 7_666 ?
O21 Fe7 N25 98.27(14) . . ?
O15 Fe7 N25 173.75(14) . . ?
N23 Fe7 N25 95.99(15) 7_666 . ?
O21 Fe7 O14 85.31(13) . . ?
O15 Fe7 O14 87.78(13) . . ?
N23 Fe7 O14 169.49(15) 7_666 . ?
N25 Fe7 O14 87.74(14) . . ?
O21 Fe7 O26 163.21(12) . . ?
O15 Fe7 O26 82.44(11) . . ?
N23 Fe7 O26 87.61(14) 7_666 . ?
N25 Fe7 O26 92.64(13) . . ?
O14 Fe7 O26 82.39(12) . . ?
O23 Fe8 O15 86.29(12) . . ?
O23 Fe8 N22 100.42(14) . 7_666 ?
O15 Fe8 N22 88.21(14) . 7_666 ?
O23 Fe8 N15 96.55(15) . . ?
O15 Fe8 N15 174.80(15) . . ?
N22 Fe8 N15 95.53(16) 7_666 . ?
O23 Fe8 O16 88.77(12) . . ?
O15 Fe8 O16 88.54(12) . . ?
N22 Fe8 O16 170.03(15) 7_666 . ?
N15 Fe8 O16 87.18(14) . . ?
O23 Fe8 O26 166.31(12) . . ?
O15 Fe8 O26 83.34(12) . . ?
N22 Fe8 O26 88.19(14) 7_666 . ?
N15 Fe8 O26 93.16(14) . . ?
O16 Fe8 O26 82.07(11) . . ?
O6 S1 O5 115.14(19) . . ?
O6 S1 C2 109.1(2) . . ?
O5 S1 C2 108.3(2) . . ?
O6 S1 C24 107.7(2) . . ?
O5 S1 C24 110.6(2) . . ?
C2 S1 C24 105.7(2) . . ?
O8 S2 O7 115.3(2) . . ?
O8 S2 C6 107.7(2) . . ?
O7 S2 C6 108.8(2) . . ?
O8 S2 C8 108.2(2) . . ?
O7 S2 C8 107.8(2) . . ?
C6 S2 C8 108.8(2) . . ?
O10 S3 O9 114.8(2) . . ?
O10 S3 C14 108.8(2) . . ?
O9 S3 C14 109.9(2) . . ?
O10 S3 C12 109.1(2) . . ?
O9 S3 C12 110.5(2) . . ?
C14 S3 C12 103.2(2) . . ?
O12 S4 O11 115.4(2) . . ?
O12 S4 C18 107.6(2) . . ?
O11 S4 C18 109.1(2) . . ?
O12 S4 C20 108.0(2) . . ?
O11 S4 C20 108.2(2) . . ?
C18 S4 C20 108.4(2) . . ?
O18 S5 O17 115.08(19) . . ?
O18 S5 C64 108.3(2) . . ?
O17 S5 C64 109.4(2) . . ?
O18 S5 C42 107.5(2) . . ?
O17 S5 C42 110.0(2) . . ?
C64 S5 C42 106.2(2) . . ?
O20 S6 O19 114.1(2) . . ?
O20 S6 C48 108.6(2) . . ?
O19 S6 C48 109.9(2) . . ?
O20 S6 C46 108.3(2) . . ?
O19 S6 C46 109.9(2) . . ?
C48 S6 C46 105.7(2) . . ?
O22 S7 O21 115.2(2) . . ?
O22 S7 C54 108.6(2) . . ?
O21 S7 C54 109.8(2) . . ?
O22 S7 C52 108.0(2) . . ?
O21 S7 C52 110.1(2) . . ?
C54 S7 C52 104.6(2) . . ?
O24 S8 O23 115.7(2) . . ?
O24 S8 C58 108.1(2) . . ?
O23 S8 C58 108.7(2) . . ?
O24 S8 C60 107.8(2) . . ?
O23 S8 C60 108.8(2) . . ?
C58 S8 C60 107.4(2) . . ?
C1 O1 Fe2 130.9(3) . . ?
C1 O1 Fe1 130.4(3) . . ?
Fe2 O1 Fe1 88.45(11) . . ?
C7 O2 Fe2 132.7(3) . . ?
C7 O2 Fe3 135.2(3) . . ?
Fe2 O2 Fe3 91.39(12) . . ?
C13 O3 Fe4 131.8(3) . . ?
C13 O3 Fe3 133.3(3) . . ?
Fe4 O3 Fe3 89.96(12) . . ?
C19 O4 Fe4 133.8(3) . . ?
C19 O4 Fe1 134.6(3) . . ?
Fe4 O4 Fe1 91.47(12) . . ?
S1 O5 Fe1 122.94(18) . . ?
S2 O7 Fe2 119.72(18) . . ?
S3 O9 Fe3 124.60(19) . . ?
S4 O11 Fe4 120.25(18) . . ?
C41 O13 Fe6 134.6(3) . . ?
C41 O13 Fe5 134.1(3) . . ?
Fe6 O13 Fe5 91.21(11) . . ?
C47 O14 Fe6 134.2(3) . . ?
C47 O14 Fe7 134.4(3) . . ?
Fe6 O14 Fe7 89.55(12) . . ?
C53 O15 Fe8 132.8(3) . . ?
C53 O15 Fe7 134.5(3) . . ?
Fe8 O15 Fe7 92.51(12) . . ?
C59 O16 Fe8 131.0(3) . . ?
C59 O16 Fe5 133.0(3) . . ?
Fe8 O16 Fe5 88.63(11) . . ?
S5 O17 Fe5 123.63(18) . . ?
S6 O19 Fe6 121.58(19) . . ?
S7 O21 Fe7 122.99(19) . . ?
S8 O23 Fe8 121.20(19) . . ?
Fe3 O25 Fe1 152.82(15) . . ?
Fe3 O25 Fe2 86.21(11) . . ?
Fe1 O25 Fe2 86.92(11) . . ?
Fe3 O25 Fe4 86.48(11) . . ?
Fe1 O25 Fe4 84.55(10) . . ?
Fe2 O25 Fe4 145.77(14) . . ?
Fe5 O26 Fe6 87.65(10) . . ?
Fe5 O26 Fe8 86.77(11) . . ?
Fe6 O26 Fe8 147.42(15) . . ?
Fe5 O26 Fe7 151.88(15) . . ?
Fe6 O26 Fe7 84.89(11) . . ?
Fe8 O26 Fe7 85.09(10) . . ?
C81 N1 N2 105.1(4) . . ?
C81 N1 Fe1 147.1(3) . . ?
N2 N1 Fe1 107.7(3) . . ?
N3 N2 N1 110.6(4) . . ?
N3 N2 Fe4 132.0(3) . . ?
N1 N2 Fe4 117.4(3) . . ?
N2 N3 N4 107.3(4) . . ?
C81 N4 N3 106.7(4) . . ?
C88 N5 N6 104.8(4) . . ?
C88 N5 Fe5 147.1(3) . . ?
N6 N5 Fe5 107.6(3) . . ?
N7 N6 N5 110.1(4) . . ?
N7 N6 Fe6 131.4(3) . . ?
N5 N6 Fe6 118.1(3) . . ?
N6 N7 N8 108.0(4) . . ?
C88 N8 N7 106.3(4) . . ?
N10 N9 C89 105.8(4) . . ?
N9 N10 N11 108.4(4) . . ?
N9 N10 Fe1 136.8(3) . . ?
N11 N10 Fe1 114.9(3) . . ?
N10 N11 N12 110.4(4) . . ?
N10 N11 Fe2 112.9(3) . . ?
N12 N11 Fe2 136.6(3) . . ?
N11 N12 C89 104.8(4) . . ?
N14 N13 C96 105.5(4) . . ?
N15 N14 N13 108.6(4) . . ?
N15 N14 Fe5 113.1(3) . . ?
N13 N14 Fe5 138.2(3) . . ?
N16 N15 N14 110.6(4) . . ?
N16 N15 Fe8 135.5(3) . . ?
N14 N15 Fe8 113.8(3) . . ?
N15 N16 C96 104.8(4) . . ?
N18 N17 C97 108.7(6) . . ?
N18 N17 N20' 95.1(14) . . ?
N17 N18 N19 110.5(4) . . ?
N17 N18 Fe4 133.1(3) . . ?
N19 N18 Fe4 115.0(3) . . ?
N20 N19 N18 107.4(9) . . ?
C97' N19 N18 113(3) . . ?
N20 N19 Fe3 140.2(9) . . ?
C97' N19 Fe3 132(3) . . ?
N18 N19 Fe3 112.3(3) . . ?
N22 N21 C104 107.7(8) . . ?
N22 N21 N24' 97.5(17) . . ?
N21 N22 N23 110.1(4) . . ?
N21 N22 Fe8 136.1(3) . 7_666 ?
N23 N22 Fe8 113.9(3) . 7_666 ?
C204 N23 N22 119.4(17) . . ?
N22 N23 N24 106.1(5) . . ?
N22 N23 Fe7 113.7(3) . 7_666 ?
N24 N23 Fe7 140.2(5) . 7_666 ?
N28' N25 N26 106.3(4) . . ?
C105 N25 N26 106.3(4) . . ?
N28' N25 Fe7 142.8(3) . . ?
C105 N25 Fe7 142.8(3) . . ?
N26 N25 Fe7 110.2(3) . . ?
N27 N26 N25 110.8(4) . . ?
N27 N26 Fe6 133.5(3) . . ?
N25 N26 Fe6 115.6(3) . . ?
N26 N27 C205 106.5(4) . . ?
N26 N27 N28 106.5(4) . . ?
N32' N29 N30 105.9(4) . . ?
C112 N29 N30 105.9(4) . . ?
C112 N29 Fe3 145.3(3) . 7_666 ?
N30 N29 Fe3 108.7(3) . 7_666 ?
N31 N30 N29 110.2(4) . . ?
N31 N30 Fe2 132.7(3) . 7_666 ?
N29 N30 Fe2 116.9(3) . 7_666 ?
N30 N31 C212 106.7(4) . . ?
N30 N31 N32 106.7(4) . . ?
O1 C1 C2 123.2(4) . . ?
O1 C1 C6 122.1(4) . . ?
C2 C1 C6 114.7(4) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 S1 115.4(4) . . ?
C1 C2 S1 122.6(4) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 C25 121.4(5) . . ?
C3 C4 C25 121.2(5) . . ?
C4 C5 C6 123.0(5) . . ?
C4 C5 H5A 118.5 . . ?
C6 C5 H5A 118.5 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 S2 116.9(4) . . ?
C1 C6 S2 122.1(4) . . ?
O2 C7 C8 124.2(4) . . ?
O2 C7 C12 121.4(4) . . ?
C8 C7 C12 114.4(4) . . ?
C9 C8 C7 122.2(5) . . ?
C9 C8 S2 113.8(4) . . ?
C7 C8 S2 123.9(4) . . ?
C10 C9 C8 123.2(5) . . ?
C10 C9 H9A 118.4 . . ?
C8 C9 H9A 118.4 . . ?
C9 C10 C11 115.5(5) . . ?
C9 C10 C26' 127.4(8) . . ?
C11 C10 C26' 112.8(8) . . ?
C9 C10 C26 115.6(7) . . ?
C11 C10 C26 127.4(7) . . ?
C12 C11 C10 121.9(6) . . ?
C12 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C11 C12 C7 122.7(5) . . ?
C11 C12 S3 113.1(4) . . ?
C7 C12 S3 124.1(4) . . ?
O3 C13 C14 123.7(4) . . ?
O3 C13 C18 123.3(4) . . ?
C14 C13 C18 113.0(4) . . ?
C15 C14 C13 123.6(5) . . ?
C15 C14 S3 115.7(4) . . ?
C13 C14 S3 120.7(4) . . ?
C16 C15 C14 122.6(5) . . ?
C16 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
C15 C16 C17 115.9(5) . . ?
C15 C16 C27 121.0(5) . . ?
C17 C16 C27 123.0(5) . . ?
C16 C17 C18 122.3(5) . . ?
C16 C17 H17A 118.8 . . ?
C18 C17 H17A 118.8 . . ?
C17 C18 C13 122.6(4) . . ?
C17 C18 S4 115.3(4) . . ?
C13 C18 S4 122.1(4) . . ?
O4 C19 C20 123.6(4) . . ?
O4 C19 C24 123.0(4) . . ?
C20 C19 C24 113.4(4) . . ?
C21 C20 C19 122.4(4) . . ?
C21 C20 S4 114.3(4) . . ?
C19 C20 S4 123.2(3) . . ?
C20 C21 C22 122.8(5) . . ?
C20 C21 H21A 118.6 . . ?
C22 C21 H21A 118.6 . . ?
C23 C22 C21 115.4(5) . . ?
C23 C22 C28 123.5(5) . . ?
C21 C22 C28 121.0(5) . . ?
C24 C23 C22 122.2(5) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C23 C24 C19 123.7(5) . . ?
C23 C24 S1 113.5(4) . . ?
C19 C24 S1 122.7(4) . . ?
C31 C25 C4 107.9(5) . . ?
C31 C25 C29 108.4(5) . . ?
C4 C25 C29 112.8(5) . . ?
C31 C25 C30 110.1(5) . . ?
C4 C25 C30 108.5(5) . . ?
C29 C25 C30 109.1(6) . . ?
C16 C27 C35 109.1(4) . . ?
C16 C27 C36 111.2(5) . . ?
C35 C27 C36 110.5(5) . . ?
C16 C27 C37 108.5(5) . . ?
C35 C27 C37 109.0(5) . . ?
C36 C27 C37 108.6(5) . . ?
C38 C28 C40 110.0(6) . . ?
C38 C28 C39 111.3(7) . . ?
C40 C28 C39 106.0(6) . . ?
C38 C28 C22 109.3(6) . . ?
C40 C28 C22 112.4(5) . . ?
C39 C28 C22 107.8(5) . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C26 C34 104.8(12) . . ?
C33 C26 C32 119.6(13) . . ?
C34 C26 C32 107.1(11) . . ?
C33 C26 C10 107.9(12) . . ?
C34 C26 C10 118.6(10) . . ?
C32 C26 C10 99.7(9) . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33' C26' C32' 107.6(19) . . ?
C33' C26' C34' 99.1(16) . . ?
C32' C26' C34' 109.8(17) . . ?
C33' C26' C10 108.3(18) . . ?
C32' C26' C10 108.4(14) . . ?
C34' C26' C10 122.4(13) . . ?
C26' C32' H32D 109.5 . . ?
C26' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C26' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C26' C33' H33D 109.5 . . ?
C26' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C26' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C26' C34' H34D 109.5 . . ?
C26' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C26' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C36 H36A 109.5 . . ?
C27 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C27 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C37 H37A 109.5 . . ?
C27 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C27 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C39 H39A 109.5 . . ?
C28 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C28 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C28 C40 H40A 109.5 . . ?
C28 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C28 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O13 C41 C42 123.3(4) . . ?
O13 C41 C46 121.9(4) . . ?
C42 C41 C46 114.7(4) . . ?
C43 C42 C41 122.3(5) . . ?
C43 C42 S5 114.4(4) . . ?
C41 C42 S5 123.3(4) . . ?
C42 C43 C44 123.2(5) . . ?
C42 C43 H43A 118.4 . . ?
C44 C43 H43A 118.4 . . ?
C43 C44 C45 115.5(5) . . ?
C43 C44 C65 122.9(5) . . ?
C45 C44 C65 121.6(6) . . ?
C44 C45 C46 122.9(5) . . ?
C44 C45 H45A 118.5 . . ?
C46 C45 H45A 118.5 . . ?
C45 C46 C41 121.3(5) . . ?
C45 C46 S6 114.6(4) . . ?
C41 C46 S6 124.0(4) . . ?
O14 C47 C52 123.8(5) . . ?
O14 C47 C48 123.0(5) . . ?
C52 C47 C48 113.2(4) . . ?
C49 C48 C47 122.2(5) . . ?
C49 C48 S6 116.0(4) . . ?
C47 C48 S6 121.8(4) . . ?
C48 C49 C50 122.0(5) . . ?
C48 C49 H49A 119.0 . . ?
C50 C49 H49A 119.0 . . ?
C51 C50 C49 116.6(5) . . ?
C51 C50 C66 123.7(6) . . ?
C49 C50 C66 119.6(6) . . ?
C50 C51 C52 123.6(5) . . ?
C50 C51 H51A 118.2 . . ?
C52 C51 H51A 118.2 . . ?
C51 C52 C47 122.5(5) . . ?
C51 C52 S7 116.1(4) . . ?
C47 C52 S7 121.4(4) . . ?
O15 C53 C58 123.5(4) . . ?
O15 C53 C54 122.6(5) . . ?
C58 C53 C54 113.9(4) . . ?
C55 C54 C53 122.4(5) . . ?
C55 C54 S7 114.0(4) . . ?
C53 C54 S7 123.5(4) . . ?
C56 C55 C54 122.2(5) . . ?
C56 C55 H55A 118.9 . . ?
C54 C55 H55A 118.9 . . ?
C55 C56 C57 116.7(4) . . ?
C55 C56 C67 122.0(5) . . ?
C57 C56 C67 121.3(5) . . ?
C56 C57 C58 122.4(5) . . ?
C56 C57 H57A 118.8 . . ?
C58 C57 H57A 118.8 . . ?
C57 C58 C53 122.4(4) . . ?
C57 C58 S8 114.2(4) . . ?
C53 C58 S8 123.4(4) . . ?
O16 C59 C60 123.4(4) . . ?
O16 C59 C64 121.7(4) . . ?
C60 C59 C64 114.9(4) . . ?
C61 C60 C59 123.1(5) . . ?
C61 C60 S8 114.3(4) . . ?
C59 C60 S8 122.6(4) . . ?
C60 C61 C62 121.3(5) . . ?
C60 C61 H61A 119.4 . . ?
C62 C61 H61A 119.4 . . ?
C63 C62 C61 116.6(5) . . ?
C63 C62 C68 123.9(5) . . ?
C61 C62 C68 119.2(6) . . ?
C62 C63 C64 122.2(5) . . ?
C62 C63 H63A 118.9 . . ?
C64 C63 H63A 118.9 . . ?
C63 C64 C59 121.8(5) . . ?
C63 C64 S5 115.8(4) . . ?
C59 C64 S5 122.4(4) . . ?
C69' C65 C71' 114.9(11) . . ?
C71 C65 C70 113.8(9) . . ?
C69' C65 C44 108.9(8) . . ?
C71' C65 C44 114.2(8) . . ?
C71 C65 C44 109.7(7) . . ?
C70 C65 C44 114.1(7) . . ?
C71 C65 C69 110.2(9) . . ?
C70 C65 C69 100.8(8) . . ?
C44 C65 C69 107.8(7) . . ?
C69' C65 C70' 102.2(10) . . ?
C71' C65 C70' 109.1(10) . . ?
C44 C65 C70' 106.7(7) . . ?
C72' C66 C73' 121.8(11) . . ?
C72' C66 C50 112.6(9) . . ?
C73' C66 C50 112.2(9) . . ?
C50 C66 C74 110.5(9) . . ?
C50 C66 C73 105.3(8) . . ?
C74 C66 C73 99.6(12) . . ?
C50 C66 C72 112.5(8) . . ?
C74 C66 C72 113.0(12) . . ?
C73 C66 C72 115.0(12) . . ?
C72' C66 C74' 105.5(12) . . ?
C73' C66 C74' 95.2(12) . . ?
C50 C66 C74' 106.4(7) . . ?
C77 C67 C56 109.4(6) . . ?
C56 C67 C76' 115.8(6) . . ?
C56 C67 C77' 106.5(6) . . ?
C76' C67 C77' 107.3(8) . . ?
C77 C67 C76 107.7(9) . . ?
C56 C67 C76 106.8(6) . . ?
C56 C67 C75' 108.0(6) . . ?
C76' C67 C75' 107.8(8) . . ?
C77' C67 C75' 111.5(8) . . ?
C77 C67 C75 111.0(8) . . ?
C56 C67 C75 111.8(6) . . ?
C76 C67 C75 109.9(8) . . ?
C78 C68 C80 118.1(8) . . ?
C78 C68 C62 107.8(6) . . ?
C80 C68 C62 113.5(6) . . ?
C78 C68 C79 102.2(6) . . ?
C80 C68 C79 103.2(6) . . ?
C62 C68 C79 111.5(7) . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C65 C71 H71A 109.5 . . ?
C65 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C65 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C65 C69' H69D 109.5 . . ?
C65 C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C65 C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C65 C70' H70D 109.5 . . ?
C65 C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C65 C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C65 C71' H71D 109.5 . . ?
C65 C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C65 C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C66 C73 H73A 109.5 . . ?
C66 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C66 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C66 C74 H74A 109.5 . . ?
C66 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C66 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C66 C72' H72D 109.5 . . ?
C66 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C66 C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C66 C73' H73D 109.5 . . ?
C66 C73' H73E 109.5 . . ?
H73D C73' H73E 109.5 . . ?
C66 C73' H73F 109.5 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?
C66 C74' H74D 109.5 . . ?
C66 C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
C66 C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C67 C75 H75A 109.5 . . ?
C67 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C67 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C67 C76 H76A 109.5 . . ?
C67 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C67 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C67 C77 H77A 109.5 . . ?
C67 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C67 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C67 C75' H75D 109.5 . . ?
C67 C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
C67 C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C67 C76' H76D 109.5 . . ?
C67 C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
C67 C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
C67 C77' H77D 109.5 . . ?
C67 C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
C67 C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
C68 C78 H78A 109.5 . . ?
C68 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C68 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C68 C79 H79A 109.5 . . ?
C68 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C68 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C68 C80 H80A 109.5 . . ?
C68 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C68 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N1 C81 N4 110.3(4) . . ?
N1 C81 C82 130.1(5) . . ?
N4 C81 C82 119.1(5) . . ?
C83 C82 C87 118.6(5) . . ?
C83 C82 C81 121.9(5) . . ?
C87 C82 C81 119.5(5) . . ?
C84 C83 C82 121.4(5) . . ?
C84 C83 H83A 119.3 . . ?
C82 C83 H83A 119.3 . . ?
C83 C84 C85 120.6(5) . . ?
C83 C84 H84A 119.7 . . ?
C85 C84 H84A 119.7 . . ?
C84 C85 C86 119.3(5) . . ?
C84 C85 H85A 120.3 . . ?
C86 C85 H85A 120.3 . . ?
C87 C86 C85 119.8(5) . . ?
C87 C86 C88 119.2(5) . . ?
C85 C86 C88 121.0(5) . . ?
C86 C87 C82 120.3(5) . . ?
C86 C87 H87A 119.9 . . ?
C82 C87 H87A 119.9 . . ?
N5 C88 N8 110.7(4) . . ?
N5 C88 C86 129.0(5) . . ?
N8 C88 C86 120.2(5) . . ?
N12 C89 N9 110.6(4) . . ?
N12 C89 C90 128.9(5) . . ?
N9 C89 C90 120.4(5) . . ?
C95 C90 C91 119.1(6) . . ?
C95 C90 C89 120.1(5) . . ?
C91 C90 C89 120.7(6) . . ?
C92 C91 C90 119.7(6) . . ?
C92 C91 H91A 120.1 . . ?
C90 C91 H91A 120.1 . . ?
C91 C92 C93 122.0(7) . . ?
C91 C92 H92A 119.0 . . ?
C93 C92 H92A 119.0 . . ?
C92 C93 C94 118.3(6) . . ?
C92 C93 H93A 120.9 . . ?
C94 C93 H93A 120.9 . . ?
C95 C94 C93 120.7(6) . . ?
C95 C94 C96 118.5(6) . . ?
C93 C94 C96 120.8(6) . . ?
C94 C95 C90 120.1(6) . . ?
C94 C95 H95A 119.9 . . ?
C90 C95 H95A 119.9 . . ?
N16 C96 N13 110.4(4) . . ?
N16 C96 C94 126.6(5) . . ?
N13 C96 C94 123.0(5) . . ?
C99 C98 C97 118.6(9) . . ?
C99 C98 C103 118.9(7) . . ?
C97 C98 C103 122.4(8) . . ?
C98 C99 C100 120.3(8) . . ?
C98 C99 H99A 119.9 . . ?
C100 C99 H99A 119.9 . . ?
C101 C100 C99 121.8(8) . . ?
C101 C100 H10A 119.1 . . ?
C99 C100 H10A 119.1 . . ?
C100 C101 C102 119.2(7) . . ?
C100 C101 H10B 120.4 . . ?
C102 C101 H10B 120.4 . . ?
C101 C102 C103 120.2(7) . . ?
C101 C102 C104 121.3(10) . . ?
C103 C102 C104 118.4(10) . . ?
C102 C103 C98 119.5(7) . . ?
C102 C103 H10C 120.2 . . ?
C98 C103 H10C 120.2 . . ?
N19 N20 C97 107.4(13) . . ?
N17 C97 C98 132.8(10) . . ?
N17 C97 N20 105.9(12) . . ?
C98 C97 N20 121.0(13) . . ?
N23 N24 C104 109.2(13) . . ?
N21 C104 N24 106.9(15) . . ?
N21 C104 C102 130.5(12) . . ?
N24 C104 C102 122.4(18) . . ?
C99' C98' C203 116.8(16) . . ?
C99' C98' C97' 123(3) . . ?
C203 C98' C97' 118(3) . . ?
C98' C99' C200 118(3) . . ?
C98' C99' H99B 121.0 . . ?
C200 C99' H99B 121.0 . . ?
C200 C201 C202 117(4) . . ?
C200 C201 H20A 121.3 . . ?
C202 C201 H20A 121.3 . . ?
C201 C200 C99' 126(6) . . ?
C201 C200 H20B 116.8 . . ?
C99' C200 H20B 116.8 . . ?
C201 C202 C203 121.8(16) . . ?
C201 C202 C204 116(2) . . ?
C203 C202 C204 122(2) . . ?
C202 C203 C98' 119.1(17) . . ?
C202 C203 H20C 120.5 . . ?
C98' C203 H20C 120.5 . . ?
C97' N20' N17 124(4) . . ?
N20' C97' N19 95(4) . . ?
N20' C97' C98' 114(5) . . ?
N19 C97' C98' 135(5) . . ?
N23 C204 N24' 92(3) . . ?
N23 C204 C202 151(3) . . ?
N24' C204 C202 115(4) . . ?
C204 N24' N21 120(4) . . ?
N27 N28 C105 108.5(4) . . ?
N25 C105 N28 107.8(4) . . ?
N25 C105 C106 131.1(5) . . ?
N28 C105 C106 120.3(5) . . ?
C112 N32 N31 107.8(4) . . ?
N29 C112 N32 109.4(4) . . ?
N29 C112 C110 131.6(5) . . ?
N32 C112 C110 118.5(5) . . ?
C111 C106 C107 119.0(7) . . ?
C111 C106 C105 120.3(6) . . ?
C107 C106 C105 120.6(6) . . ?
C106 C107 C108 117.9(12) . . ?
C106 C107 H10D 121.0 . . ?
C108 C107 H10D 121.0 . . ?
C109 C108 C107 122(2) . . ?
C109 C108 H10E 118.9 . . ?
C107 C108 H10E 118.9 . . ?
C108 C109 C110 119.8(14) . . ?
C108 C109 H10F 120.1 . . ?
C110 C109 H10F 120.1 . . ?
C111 C110 C109 119.0(6) . . ?
C111 C110 C112 120.3(6) . . ?
C109 C110 C112 120.6(5) . . ?
C110 C111 C106 122.0(7) . . ?
C110 C111 H11B 119.0 . . ?
C106 C111 H11B 119.0 . . ?
C207 C206 C211 117.6(15) . . ?
C207 C206 C205 124.7(13) . . ?
C211 C206 C205 117.4(13) . . ?
C208 C207 C206 124.3(16) . . ?
C208 C207 H20D 117.8 . . ?
C206 C207 H20D 117.8 . . ?
C209 C208 C207 122.4(17) . . ?
C209 C208 H20E 118.8 . . ?
C207 C208 H20E 118.8 . . ?
C208 C209 C210 122.7(15) . . ?
C208 C209 H20F 118.6 . . ?
C210 C209 H20F 118.6 . . ?
C211 C210 C212 122.7(14) . . ?
C211 C210 C209 112.0(13) . . ?
C212 C210 C209 125.3(13) . . ?
C210 C211 C206 120.0(15) . . ?
C210 C211 H21B 120.0 . . ?
C206 C211 H21B 120.0 . . ?
N27 C205 N28' 108.5(4) . . ?
N27 C205 C206 130.9(8) . . ?
N28' C205 C206 117.8(7) . . ?
N25 N28' C205 107.8(4) . . ?
N32' C212 N31 107.8(4) . . ?
N32' C212 C210 118.0(8) . . ?
N31 C212 C210 131.0(8) . . ?
N29 N32' C212 109.4(4) . . ?

_refine_diff_density_max         1.077
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.071

# start Validation Reply Form

_vrf_THETM01_Fe16                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal does not diffract well at the high 2-theta angle
because of disorder.
;

_vrf_FORMU01_Fe16                
;
PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data. 
RESPONSE: H atoms on coordinated water molecules cannot be properly added and included
in molecular formula directly.
;

# end Validation Reply Form



