# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_2220
_database_code_depnum_ccdc_archive 'CCDC 2298176'
loop_
_audit_author_name
_audit_author_address
'Galina Romanenko'
;International Tomography Center
Russia
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2023-12-18 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            'C27 H23 Co F12 Fe N2 O6'
_chemical_formula_weight         814.25

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'
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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2966(11)
_cell_length_b                   15.5154(13)
_cell_length_c                   14.4767(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.601(5)
_cell_angle_gamma                90
_cell_volume                     3189.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3847
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      19.52

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31177
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.931
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7926
_reflns_number_gt                3741
_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. 
  
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0387P)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         7926
_refine_ls_number_parameters     533
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.068
_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
Co Co 0.79214(3) 0.16476(3) 0.27943(3) 0.03630(16) Uani 1 1 d . . . . .
O1 O 0.77384(16) 0.09290(15) 0.16165(17) 0.0451(7) Uani 1 1 d . . . . .
C1 C 0.7977(4) 0.0335(5) 0.0187(4) 0.0854(19) Uani 1 1 d . . . . .
F1 F 0.7302(6) -0.0229(6) 0.0263(5) 0.163(3) Uani 0.756(5) 1 d . . P A 1
F3 F 0.7614(7) 0.0932(4) -0.0392(3) 0.134(2) Uani 0.756(5) 1 d . . P A 1
F2 F 0.8579(3) -0.0096(5) -0.0243(4) 0.1101(19) Uani 0.756(5) 1 d . U P A 1
F1A F 0.8589(17) 0.0575(17) -0.0446(15) 0.163(3) Uani 0.244(5) 1 d . . P A 2
F2A F 0.7192(14) 0.043(2) 0.0013(16) 0.1101(19) Uani 0.244(5) 1 d . U P A 2
F3A F 0.813(2) -0.0466(13) 0.0256(12) 0.134(2) Uani 0.244(5) 1 d . . P A 2
C2 C 0.8363(3) 0.0726(2) 0.1120(3) 0.0467(10) Uani 1 1 d . . . . .
C3 C 0.9331(3) 0.0830(3) 0.1307(3) 0.0525(11) Uani 1 1 d . . . . .
H3A H 0.971475 0.068773 0.085332 0.063 Uiso 1 1 calc R U . . .
C4 C 0.9734(2) 0.1140(2) 0.2157(3) 0.0419(10) Uani 1 1 d . . . . .
C5 C 1.0818(3) 0.1154(5) 0.2321(4) 0.0677(14) Uani 1 1 d . . . . .
F4 F 1.1139(19) 0.151(2) 0.1578(19) 0.130(11) Uani 0.5 1 d . . P B 1
F5 F 1.1121(18) 0.0387(16) 0.238(2) 0.130(10) Uani 0.5 1 d . . P B 1
F6 F 1.1159(15) 0.1709(15) 0.3072(18) 0.081(5) Uani 0.5 1 d . . P B 1
F4A F 1.1244(19) 0.129(2) 0.1594(16) 0.095(6) Uani 0.5 1 d . . P B 2
F5A F 1.1163(18) 0.0402(18) 0.2692(18) 0.115(8) Uani 0.5 1 d . . P B 2
F6A F 1.1103(15) 0.165(2) 0.2888(19) 0.124(9) Uani 0.5 1 d . . P B 2
O2 O 0.93418(15) 0.13667(15) 0.28372(17) 0.0407(6) Uani 1 1 d . . . . .
O3 O 0.83581(15) 0.20817(15) 0.41009(17) 0.0427(6) Uani 1 1 d . . . . .
C6 C 0.8373(4) 0.2500(4) 0.5649(3) 0.0575(12) Uani 1 1 d . . . . .
F7 F 0.7879(12) 0.2792(13) 0.6296(10) 0.109(7) Uani 0.5 1 d . . P C 1
F8 F 0.8758(10) 0.1790(8) 0.6007(9) 0.091(4) Uani 0.5 1 d . . P C 1
F9 F 0.9088(10) 0.3003(9) 0.5627(12) 0.111(7) Uani 0.5 1 d . . P C 1
F7A F 0.8075(13) 0.3194(12) 0.6009(10) 0.115(6) Uani 0.5 1 d . . P C 2
F8A F 0.8232(13) 0.1860(12) 0.6174(10) 0.148(8) Uani 0.5 1 d . . P C 2
F9A F 0.9251(8) 0.2584(15) 0.5649(11) 0.131(8) Uani 0.5 1 d . . P C 2
C7 C 0.7850(3) 0.2354(2) 0.4681(3) 0.0412(10) Uani 1 1 d . . . . .
C8 C 0.6888(3) 0.2522(3) 0.4532(3) 0.0519(11) Uani 1 1 d . . . . .
H8A H 0.657727 0.268233 0.503529 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6382(2) 0.2461(2) 0.3671(3) 0.0438(10) Uani 1 1 d . . . . .
C10 C 0.5342(3) 0.2733(4) 0.3588(5) 0.0637(13) Uani 1 1 d . . . . .
F10 F 0.4905(13) 0.2623(16) 0.2801(11) 0.105(9) Uani 0.5 1 d . . P D 1
F11 F 0.5321(12) 0.3536(13) 0.3779(17) 0.146(9) Uani 0.5 1 d . . P D 1
F12 F 0.4909(10) 0.2321(15) 0.4166(15) 0.116(8) Uani 0.5 1 d . . P D 1
F10A F 0.5191(11) 0.3529(15) 0.3266(18) 0.140(9) Uani 0.5 1 d . . P D 2
F11A F 0.4971(13) 0.2731(17) 0.4372(15) 0.136(10) Uani 0.5 1 d . . P D 2
F12A F 0.4802(15) 0.2236(17) 0.3005(17) 0.142(11) Uani 0.5 1 d . . P D 2
O4 O 0.66527(15) 0.22162(15) 0.29224(18) 0.0445(7) Uani 1 1 d . . . . .
Fe Fe 0.47172(3) -0.04994(4) 0.24741(4) 0.04403(18) Uani 1 1 d . . . . .
O1R O 0.66914(14) -0.23271(15) 0.30544(16) 0.0407(6) Uani 1 1 d . . . . .
N2R N 0.71037(18) -0.16112(19) 0.33222(19) 0.0331(7) Uani 1 1 d . . . . .
C3R C 0.7735(2) -0.1557(2) 0.4223(2) 0.0375(9) Uani 1 1 d . . . . .
C4R C 0.8471(2) -0.2274(2) 0.4303(3) 0.0547(12) Uani 1 1 d . . . . .
H4RA H 0.886337 -0.222284 0.488449 0.082 Uiso 1 1 calc R U . . .
H4RB H 0.816129 -0.282419 0.427289 0.082 Uiso 1 1 calc R U . . .
H4RC H 0.885229 -0.222704 0.380040 0.082 Uiso 1 1 calc R U . . .
C5R C 0.7084(3) -0.1649(3) 0.4983(3) 0.0606(12) Uani 1 1 d . . . . .
H5RA H 0.744920 -0.161946 0.558168 0.091 Uiso 1 1 calc R U . . .
H5RB H 0.662925 -0.119154 0.492708 0.091 Uiso 1 1 calc R U . . .
H5RC H 0.676545 -0.219395 0.491785 0.091 Uiso 1 1 calc R U . . .
C6R C 0.8138(2) -0.0647(2) 0.4140(3) 0.0458(10) Uani 1 1 d . . . . .
C7R C 0.9022(3) -0.0627(3) 0.3644(4) 0.0845(17) Uani 1 1 d . . . . .
H7RA H 0.953569 -0.088170 0.403591 0.127 Uiso 1 1 calc R U . . .
H7RB H 0.891333 -0.094504 0.307346 0.127 Uiso 1 1 calc R U . . .
H7RC H 0.917419 -0.004025 0.351154 0.127 Uiso 1 1 calc R U . . .
C8R C 0.8289(4) -0.0127(3) 0.5026(3) 0.0997(19) Uani 1 1 d . . . . .
H8RA H 0.877963 -0.038647 0.544360 0.150 Uiso 1 1 calc R U . . .
H8RB H 0.846710 0.045076 0.488514 0.150 Uiso 1 1 calc R U . . .
H8RC H 0.771667 -0.011413 0.531393 0.150 Uiso 1 1 calc R U . . .
N9R N 0.73686(18) -0.02391(19) 0.3487(2) 0.0366(7) Uani 1 1 d . . . . .
O10R O 0.72509(15) 0.05855(15) 0.34413(17) 0.0440(7) Uani 1 1 d . . . . .
C11R C 0.6827(2) -0.0828(2) 0.2985(2) 0.0321(9) Uani 1 1 d . . . . .
C12R C 0.6081(2) -0.0655(2) 0.2253(2) 0.0367(9) Uani 1 1 d . . . . .
C13R C 0.5745(2) 0.0176(3) 0.1945(3) 0.0458(10) Uani 1 1 d . . . . .
H13A H 0.600258 0.073453 0.216358 0.055 Uiso 1 1 calc R U . . .
C14R C 0.4982(3) 0.0034(3) 0.1246(3) 0.0551(11) Uani 1 1 d . . . . .
H14A H 0.460399 0.048696 0.091130 0.066 Uiso 1 1 calc R U . . .
C15R C 0.4835(3) -0.0846(3) 0.1124(3) 0.0558(12) Uani 1 1 d . . . . .
H15A H 0.433928 -0.111299 0.069394 0.067 Uiso 1 1 calc R U . . .
C16R C 0.5495(2) -0.1290(3) 0.1754(3) 0.0492(11) Uani 1 1 d . . . . .
H16A H 0.555218 -0.191649 0.182456 0.059 Uiso 1 1 calc R U . . .
C17R C 0.3777(7) 0.0231(6) 0.3044(7) 0.143(3) Uani 1 1 d . . . . .
H17A H 0.357854 0.081723 0.285934 0.172 Uiso 1 1 calc R U . . .
C18R C 0.3361(4) -0.0538(9) 0.2705(5) 0.143(4) Uani 1 1 d . . . . .
H18A H 0.281214 -0.059974 0.223847 0.171 Uiso 1 1 calc R U . . .
C19R C 0.3844(7) -0.1181(5) 0.3188(7) 0.128(2) Uani 1 1 d . U . . .
H19A H 0.371331 -0.179966 0.312312 0.154 Uiso 1 1 calc R U . . .
C20R C 0.4506(4) -0.0820(5) 0.3787(4) 0.1018(19) Uani 1 1 d . U . . .
H20A H 0.495303 -0.113201 0.423070 0.122 Uiso 1 1 calc R U . . .
C21R C 0.4463(5) 0.0014(6) 0.3688(5) 0.115(2) Uani 1 1 d . U . . .
H21A H 0.487847 0.042421 0.405054 0.138 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O1 2.029(2) . ?
Co O3 2.037(2) . ?
Co O4 2.044(2) . ?
Co O2 2.071(2) . ?
Co O1R 2.122(2) 2_655 ?
Co O10R 2.172(2) . ?
O1 C2 1.249(4) . ?
C1 F2A 1.131(19) . ?
C1 F3A 1.266(19) . ?
C1 F3 1.315(7) . ?
C1 F1 1.316(7) . ?
C1 F2 1.304(6) . ?
C1 F1A 1.39(2) . ?
C1 C2 1.525(6) . ?
C2 C3 1.389(5) . ?
C3 C4 1.383(5) . ?
C4 O2 1.240(4) . ?
C4 C5 1.540(5) . ?
C5 F6A 1.16(3) . ?
C5 F5 1.27(2) . ?
C5 F4A 1.29(3) . ?
C5 F4 1.34(3) . ?
C5 F5A 1.35(2) . ?
C5 F6 1.43(3) . ?
O3 C7 1.246(4) . ?
C6 F9A 1.262(13) . ?
C6 F8A 1.280(14) . ?
C6 F9 1.290(12) . ?
C6 F7A 1.290(17) . ?
C6 F7 1.316(16) . ?
C6 F8 1.311(13) . ?
C6 C7 1.528(5) . ?
C7 C8 1.392(5) . ?
C8 C9 1.370(5) . ?
C9 O4 1.251(4) . ?
C9 C10 1.536(5) . ?
C10 F10 1.247(17) . ?
C10 F12 1.269(17) . ?
C10 F11A 1.306(19) . ?
C10 F11 1.28(2) . ?
C10 F10A 1.330(18) . ?
C10 F12A 1.32(2) . ?
Fe C21R 2.001(6) . ?
Fe C20R 2.021(5) . ?
Fe C19R 2.011(6) . ?
Fe C17R 2.007(5) . ?
Fe C18R 2.006(5) . ?
Fe C16R 2.023(4) . ?
Fe C12R 2.026(3) . ?
Fe C13R 2.025(4) . ?
Fe C14R 2.036(4) . ?
Fe C15R 2.052(4) . ?
O1R N2R 1.296(3) . ?
N2R C11R 1.352(4) . ?
N2R C3R 1.500(4) . ?
C3R C4R 1.527(4) . ?
C3R C5R 1.527(5) . ?
C3R C6R 1.535(5) . ?
C6R N9R 1.505(4) . ?
C6R C8R 1.511(5) . ?
C6R C7R 1.524(5) . ?
N9R O10R 1.291(3) . ?
N9R C11R 1.353(4) . ?
C11R C12R 1.439(4) . ?
C12R C16R 1.433(5) . ?
C12R C13R 1.429(5) . ?
C13R C14R 1.418(5) . ?
C14R C15R 1.388(5) . ?
C15R C16R 1.414(5) . ?
C17R C21R 1.318(9) . ?
C17R C18R 1.396(10) . ?
C18R C19R 1.361(9) . ?
C19R C20R 1.330(8) . ?
C20R C21R 1.303(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co O3 163.38(10) . . ?
O1 Co O4 106.46(10) . . ?
O3 Co O4 87.34(10) . . ?
O1 Co O2 86.61(10) . . ?
O3 Co O2 81.19(9) . . ?
O4 Co O2 164.84(10) . . ?
O1 Co O1R 86.69(10) . 2_655 ?
O3 Co O1R 102.55(9) . 2_655 ?
O4 Co O1R 91.27(9) . 2_655 ?
O2 Co O1R 81.66(9) . 2_655 ?
O1 Co O10R 85.69(10) . . ?
O3 Co O10R 87.36(9) . . ?
O4 Co O10R 81.26(9) . . ?
O2 Co O10R 107.90(9) . . ?
O1R Co O10R 167.37(9) 2_655 . ?
C2 O1 Co 126.2(2) . . ?
F2A C1 F3A 107.9(17) . . ?
F3 C1 F1 106.4(7) . . ?
F3 C1 F2 106.9(7) . . ?
F1 C1 F2 103.2(6) . . ?
F2A C1 F1A 120.2(18) . . ?
F3A C1 F1A 101.2(15) . . ?
F2A C1 C2 113.3(9) . . ?
F3A C1 C2 106.1(8) . . ?
F3 C1 C2 111.2(5) . . ?
F1 C1 C2 112.6(6) . . ?
F2 C1 C2 115.8(4) . . ?
F1A C1 C2 106.7(8) . . ?
O1 C2 C3 128.4(4) . . ?
O1 C2 C1 113.6(4) . . ?
C3 C2 C1 118.0(4) . . ?
C4 C3 C2 121.2(4) . . ?
O2 C4 C3 128.7(3) . . ?
O2 C4 C5 114.3(4) . . ?
C3 C4 C5 116.8(4) . . ?
F6A C5 F4A 108.0(17) . . ?
F5 C5 F4 107(2) . . ?
F6A C5 F5A 102.0(18) . . ?
F4A C5 F5A 106(2) . . ?
F5 C5 F6 115.5(16) . . ?
F4 C5 F6 104.1(15) . . ?
F6A C5 C4 112.5(13) . . ?
F5 C5 C4 109.2(14) . . ?
F4A C5 C4 115.9(13) . . ?
F4 C5 C4 108.3(14) . . ?
F5A C5 C4 111.3(13) . . ?
F6 C5 C4 112.1(10) . . ?
C4 O2 Co 124.6(2) . . ?
C7 O3 Co 126.7(2) . . ?
F9A C6 F8A 107.7(11) . . ?
F9A C6 F7A 106.8(12) . . ?
F8A C6 F7A 109.1(11) . . ?
F9 C6 F7 107.5(12) . . ?
F9 C6 F8 102.7(9) . . ?
F7 C6 F8 104.1(10) . . ?
F9A C6 C7 113.4(8) . . ?
F8A C6 C7 109.6(7) . . ?
F9 C6 C7 111.9(9) . . ?
F7A C6 C7 110.1(8) . . ?
F7 C6 C7 117.3(8) . . ?
F8 C6 C7 112.1(6) . . ?
O3 C7 C8 127.0(4) . . ?
O3 C7 C6 114.0(3) . . ?
C8 C7 C6 119.0(4) . . ?
C9 C8 C7 122.5(4) . . ?
O4 C9 C8 128.7(3) . . ?
O4 C9 C10 114.1(4) . . ?
C8 C9 C10 117.2(4) . . ?
F10 C10 F12 107.6(14) . . ?
F10 C10 F11 108.0(14) . . ?
F12 C10 F11 108.8(15) . . ?
F11A C10 F10A 103.9(14) . . ?
F11A C10 F12A 106.7(14) . . ?
F10A C10 F12A 104.9(13) . . ?
F10 C10 C9 114.4(11) . . ?
F12 C10 C9 110.6(10) . . ?
F11A C10 C9 114.7(11) . . ?
F11 C10 C9 107.3(9) . . ?
F10A C10 C9 113.5(8) . . ?
F12A C10 C9 112.2(12) . . ?
C9 O4 Co 125.1(2) . . ?
C21R Fe C20R 37.8(2) . . ?
C21R Fe C19R 64.6(3) . . ?
C20R Fe C19R 38.5(2) . . ?
C21R Fe C17R 38.4(3) . . ?
C20R Fe C17R 64.7(3) . . ?
C19R Fe C17R 66.5(3) . . ?
C21R Fe C18R 65.7(3) . . ?
C20R Fe C18R 65.4(3) . . ?
C19R Fe C18R 39.6(3) . . ?
C17R Fe C18R 40.7(3) . . ?
C21R Fe C16R 149.3(3) . . ?
C20R Fe C16R 119.1(2) . . ?
C19R Fe C16R 110.9(2) . . ?
C17R Fe C16R 171.1(4) . . ?
C18R Fe C16R 131.8(3) . . ?
C21R Fe C12R 117.5(2) . . ?
C20R Fe C12R 111.70(19) . . ?
C19R Fe C12R 133.1(3) . . ?
C17R Fe C12R 146.6(4) . . ?
C18R Fe C12R 171.4(4) . . ?
C16R Fe C12R 41.46(13) . . ?
C21R Fe C13R 109.8(2) . . ?
C20R Fe C13R 132.6(3) . . ?
C19R Fe C13R 170.7(3) . . ?
C17R Fe C13R 114.4(3) . . ?
C18R Fe C13R 146.7(4) . . ?
C16R Fe C13R 69.70(16) . . ?
C12R Fe C13R 41.31(13) . . ?
C21R Fe C14R 132.6(3) . . ?
C20R Fe C14R 169.9(3) . . ?
C19R Fe C14R 148.4(3) . . ?
C17R Fe C14R 109.3(2) . . ?
C18R Fe C14R 116.0(3) . . ?
C16R Fe C14R 68.16(16) . . ?
C12R Fe C14R 68.41(14) . . ?
C13R Fe C14R 40.89(14) . . ?
C21R Fe C15R 169.7(3) . . ?
C20R Fe C15R 150.3(3) . . ?
C19R Fe C15R 118.4(3) . . ?
C17R Fe C15R 132.2(3) . . ?
C18R Fe C15R 109.7(2) . . ?
C16R Fe C15R 40.60(14) . . ?
C12R Fe C15R 68.46(14) . . ?
C13R Fe C15R 68.47(16) . . ?
C14R Fe C15R 39.71(15) . . ?
N2R O1R Co 132.52(18) . 2_645 ?
O1R N2R C11R 124.0(3) . . ?
O1R N2R C3R 121.0(3) . . ?
C11R N2R C3R 112.7(3) . . ?
N2R C3R C4R 111.4(3) . . ?
N2R C3R C5R 105.4(3) . . ?
C4R C3R C5R 110.5(3) . . ?
N2R C3R C6R 100.2(3) . . ?
C4R C3R C6R 114.5(3) . . ?
C5R C3R C6R 114.1(3) . . ?
N9R C6R C8R 109.4(3) . . ?
N9R C6R C7R 106.4(3) . . ?
C8R C6R C7R 110.1(4) . . ?
N9R C6R C3R 100.5(3) . . ?
C8R C6R C3R 116.3(4) . . ?
C7R C6R C3R 113.3(3) . . ?
O10R N9R C11R 125.3(3) . . ?
O10R N9R C6R 122.0(3) . . ?
C11R N9R C6R 112.6(3) . . ?
N9R O10R Co 135.4(2) . . ?
N9R C11R N2R 106.7(3) . . ?
N9R C11R C12R 126.8(3) . . ?
N2R C11R C12R 126.4(3) . . ?
C16R C12R C13R 107.9(3) . . ?
C16R C12R C11R 125.7(3) . . ?
C13R C12R C11R 126.2(3) . . ?
C16R C12R Fe 69.16(19) . . ?
C13R C12R Fe 69.32(19) . . ?
C11R C12R Fe 123.4(2) . . ?
C14R C13R C12R 106.6(4) . . ?
C14R C13R Fe 69.9(2) . . ?
C12R C13R Fe 69.4(2) . . ?
C15R C14R C13R 109.6(3) . . ?
C15R C14R Fe 70.8(2) . . ?
C13R C14R Fe 69.2(2) . . ?
C14R C15R C16R 108.5(4) . . ?
C14R C15R Fe 69.5(2) . . ?
C16R C15R Fe 68.6(2) . . ?
C15R C16R C12R 107.4(3) . . ?
C15R C16R Fe 70.8(2) . . ?
C12R C16R Fe 69.4(2) . . ?
C21R C17R C18R 106.4(7) . . ?
C21R C17R Fe 70.6(4) . . ?
C18R C17R Fe 69.6(4) . . ?
C19R C18R C17R 106.0(7) . . ?
C19R C18R Fe 70.4(4) . . ?
C17R C18R Fe 69.7(3) . . ?
C18R C19R C20R 107.9(7) . . ?
C18R C19R Fe 70.0(4) . . ?
C20R C19R Fe 71.2(4) . . ?
C21R C20R C19R 109.0(6) . . ?
C21R C20R Fe 70.2(4) . . ?
C19R C20R Fe 70.3(4) . . ?
C17R C21R C20R 110.7(7) . . ?
C17R C21R Fe 71.0(4) . . ?
C20R C21R Fe 71.9(4) . . ?

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_2218s
_database_code_depnum_ccdc_archive 'CCDC 2298178'
loop_
_audit_author_name
_audit_author_address
'Galina Romanenko'
;International Tomography Center
Russia
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2023-12-18 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            'C64 H48 Cu3 F36 Fe2 N4 O16'
_chemical_formula_weight         2115.38

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'
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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.2065(12)
_cell_length_b                   12.3811(12)
_cell_length_c                   14.0205(13)
_cell_angle_alpha                86.613(5)
_cell_angle_beta                 71.390(5)
_cell_angle_gamma                83.519(6)
_cell_volume                     1994.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8713
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.06

_exptl_crystal_description       block
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             1051
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.290
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3283
_exptl_absorpt_correction_T_max  0.3977
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38678
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.769
_diffrn_reflns_theta_max         29.602
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10991
_reflns_number_gt                4993
_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. 
  
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0504P)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         10991
_refine_ls_number_parameters     743
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_restrained_S_all      0.773
_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
Fe Fe 0.38439(4) 0.20508(3) 0.78247(3) 0.07173(13) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.500000 1.000000 0.05577(13) Uani 1 2 d S . P . .
Cu2 Cu 0.27665(3) 0.26878(2) 0.42650(2) 0.05818(10) Uani 1 1 d . . . . .
O1 O 0.12465(13) 0.47898(12) 1.05797(12) 0.0581(4) Uani 1 1 d . . . . .
C1 C 0.2694(3) 0.5140(3) 1.1244(3) 0.0724(8) Uani 1 1 d . . . . .
O2 O 0.01463(14) 0.65377(12) 0.97765(12) 0.0576(4) Uani 1 1 d . . . . .
C2 C 0.17799(19) 0.5537(2) 1.07296(17) 0.0518(6) Uani 1 1 d . . . . .
C3 C 0.1648(2) 0.66312(19) 1.04874(17) 0.0547(6) Uani 1 1 d . . . . .
H3 H 0.211420 0.709752 1.063622 0.066 Uiso 1 1 calc R U . . .
O3 O 0.13633(14) 0.27426(13) 0.53827(12) 0.0613(4) Uani 1 1 d . . . . .
O4 O 0.31347(15) 0.09432(13) 0.45727(13) 0.0661(5) Uani 1 1 d . . . . .
C4 C 0.0839(2) 0.70465(18) 1.00293(17) 0.0499(6) Uani 1 1 d . . . . .
O5 O 0.18978(14) 0.22117(14) 0.34034(12) 0.0643(4) Uani 1 1 d . . . . .
C5 C 0.0753(3) 0.8264(2) 0.9765(3) 0.0651(7) Uani 1 1 d . . . . .
F4 F 0.1560(9) 0.8750(8) 0.9999(9) 0.086(2) Uani 0.58(4) 1 d . . P A 1
F5 F 0.0963(14) 0.8439(14) 0.8787(10) 0.089(3) Uani 0.58(4) 1 d . . P A 1
F6 F -0.0242(13) 0.8718(11) 1.0209(15) 0.106(4) Uani 0.58(4) 1 d . . P A 1
F4A F -0.0387(17) 0.8694(17) 1.0011(17) 0.092(4) Uani 0.42(4) 1 d . . P A 2
F5A F 0.114(4) 0.8875(14) 1.027(3) 0.132(6) Uani 0.42(4) 1 d . . P A 2
F6A F 0.120(2) 0.8445(18) 0.8818(14) 0.098(6) Uani 0.42(4) 1 d . . P A 2
C6 C -0.0279(3) 0.2269(3) 0.6643(3) 0.0766(8) Uani 1 1 d . . . . .
O6 O 0.41398(14) 0.27706(15) 0.31316(12) 0.0687(5) Uani 1 1 d . . . . .
C7 C 0.0898(2) 0.1930(2) 0.58677(18) 0.0576(6) Uani 1 1 d . . . . .
C8 C 0.1289(2) 0.0859(2) 0.5803(2) 0.0712(7) Uani 1 1 d . . . . .
H8 H 0.080834 0.036814 0.621035 0.085 Uiso 1 1 calc R U . . .
C9 C 0.2378(2) 0.0443(2) 0.5157(2) 0.0661(7) Uani 1 1 d . . . . .
C10 C 0.2671(5) -0.0808(3) 0.5176(4) 0.1014(12) Uani 1 1 d . . . . .
C11 C 0.1621(3) 0.1275(4) 0.2106(3) 0.0968(11) Uani 1 1 d . . . . .
C12 C 0.2403(2) 0.1793(2) 0.25712(19) 0.0567(6) Uani 1 1 d . U . . .
C13 C 0.3561(2) 0.1776(2) 0.20211(18) 0.0632(7) Uani 1 1 d . . . . .
H13 H 0.383561 0.140019 0.142222 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4318(2) 0.2289(2) 0.23232(18) 0.0614(7) Uani 1 1 d . . . . .
C15 C 0.5551(3) 0.2347(5) 0.1602(3) 0.0996(13) Uani 1 1 d . . . . .
C1P C 0.4310(6) 0.3337(4) 0.8388(5) 0.1351(17) Uani 1 1 d . . . . .
H1P H 0.409307 0.406792 0.828449 0.162 Uiso 1 1 calc R U . . .
C2P C 0.5327(5) 0.2683(6) 0.7774(4) 0.1342(16) Uani 1 1 d . . . . .
H2P H 0.588914 0.290473 0.719556 0.161 Uiso 1 1 calc R U . . .
C3P C 0.5283(5) 0.1664(6) 0.8229(5) 0.1433(18) Uani 1 1 d . . . . .
H3P H 0.583653 0.107766 0.800003 0.172 Uiso 1 1 calc R U . . .
C4P C 0.4310(6) 0.1624(5) 0.9070(4) 0.1521(19) Uani 1 1 d . . . . .
H4P H 0.409352 0.102209 0.948906 0.183 Uiso 1 1 calc R U . . .
C5P C 0.3726(5) 0.2652(6) 0.9163(4) 0.1451(18) Uani 1 1 d . . . . .
H5P H 0.303998 0.285841 0.967080 0.174 Uiso 1 1 calc R U . . .
O1R O 0.14460(16) 0.43435(14) 0.82216(13) 0.0769(5) Uani 1 1 d . . . . .
N2R N 0.19068(17) 0.44640(16) 0.72783(15) 0.0581(5) Uani 1 1 d . . . . .
C3R C 0.1832(3) 0.5535(2) 0.6744(2) 0.0730(8) Uani 1 1 d . . . . .
C6R C 0.2492(3) 0.5269(2) 0.5659(2) 0.0809(9) Uani 1 1 d . . . . .
N9R N 0.29111(17) 0.40990(15) 0.57336(15) 0.0552(5) Uani 1 1 d . . . . .
O10R O 0.35190(14) 0.35613(13) 0.49284(11) 0.0592(4) Uani 1 1 d . . . . .
C11R C 0.2570(2) 0.36712(19) 0.66648(17) 0.0500(6) Uani 1 1 d . . . . .
C12R C 0.2840(2) 0.25731(19) 0.69496(18) 0.0532(6) Uani 1 1 d . . . . .
C13R C 0.3816(2) 0.1845(2) 0.64099(19) 0.0624(7) Uani 1 1 d . . . . .
H13R H 0.438902 0.200893 0.581540 0.075 Uiso 1 1 calc R U . . .
C14R C 0.3751(3) 0.0843(2) 0.6939(2) 0.0796(8) Uani 1 1 d . . . . .
H14R H 0.427488 0.022777 0.675501 0.096 Uiso 1 1 calc R U . . .
C15R C 0.2771(3) 0.0928(2) 0.7784(3) 0.0898(9) Uani 1 1 d . . . . .
H15R H 0.252630 0.037350 0.825626 0.108 Uiso 1 1 calc R U . . .
C16R C 0.2208(2) 0.1988(2) 0.7810(2) 0.0780(8) Uani 1 1 d . . . . .
H16R H 0.153795 0.225718 0.830481 0.094 Uiso 1 1 calc R U . . .
F1A F 0.3438(10) 0.4425(11) 1.0784(9) 0.121(3) Uani 0.5 1 d . . P B 1
F2A F 0.2172(7) 0.4706(11) 1.2144(6) 0.114(3) Uani 0.5 1 d . . P B 1
F3A F 0.3181(12) 0.5924(7) 1.1446(12) 0.129(5) Uani 0.5 1 d . . P B 1
F7A F -0.0339(11) 0.3233(8) 0.7010(11) 0.157(7) Uani 0.5 1 d . . P C 1
F8A F -0.0444(7) 0.1625(10) 0.7458(6) 0.100(3) Uani 0.5 1 d . . P C 1
F9A F -0.1063(8) 0.2209(12) 0.6270(11) 0.154(6) Uani 0.5 1 d . . P C 1
F10A F 0.1733(8) -0.1344(5) 0.5510(11) 0.138(5) Uani 0.560(15) 1 d . . P D 1
F11A F 0.3140(9) -0.1194(7) 0.4261(6) 0.126(3) Uani 0.560(15) 1 d . . P D 1
F12A F 0.3445(17) -0.1094(8) 0.5588(14) 0.176(7) Uani 0.560(15) 1 d . . P D 1
F13A F 0.0627(3) 0.1067(3) 0.2716(3) 0.1280(15) Uani 0.787(3) 1 d . . P E 1
F14A F 0.1297(4) 0.2067(3) 0.1468(3) 0.1512(13) Uani 0.787(3) 1 d . . P E 1
F15A F 0.2089(3) 0.0449(3) 0.1574(4) 0.1338(16) Uani 0.787(3) 1 d . . P E 1
F16A F 0.5779(5) 0.3411(7) 0.1437(7) 0.135(2) Uani 0.80(2) 1 d . . P F 1
F17A F 0.6311(4) 0.1902(4) 0.2051(4) 0.1175(14) Uani 0.80(2) 1 d . . P F 1
F18A F 0.5755(6) 0.1930(15) 0.0736(6) 0.174(4) Uani 0.80(2) 1 d . . P F 1
F1B F 0.2686(14) 0.5746(12) 1.1944(10) 0.153(6) Uani 0.5 1 d . . P B 2
F2B F 0.3723(6) 0.5144(16) 1.0597(8) 0.156(5) Uani 0.5 1 d . . P B 2
F3B F 0.2615(14) 0.4173(9) 1.1585(16) 0.159(5) Uani 0.5 1 d . . P B 2
F7B F -0.0807(8) 0.1494(9) 0.7200(9) 0.152(5) Uani 0.5 1 d . . P C 2
F8B F -0.1046(10) 0.2767(11) 0.6272(9) 0.129(5) Uani 0.5 1 d . . P C 2
F9B F -0.0138(11) 0.2961(10) 0.7239(9) 0.138(5) Uani 0.5 1 d . . P C 2
F10B F 0.3725(10) -0.1056(11) 0.5130(18) 0.186(10) Uani 0.440(15) 1 d . . P D 2
F11B F 0.2246(15) -0.1162(8) 0.6196(11) 0.145(6) Uani 0.440(15) 1 d . . P D 2
F12B F 0.236(3) -0.1232(12) 0.465(3) 0.287(13) Uani 0.440(15) 1 d . . P D 2
F13B F 0.2095(15) 0.1035(17) 0.1249(14) 0.1280(15) Uani 0.213(3) 1 d . . P E 2
F14B F 0.1575(12) 0.0210(11) 0.2751(11) 0.1512(13) Uani 0.213(3) 1 d . . P E 2
F15B F 0.0708(17) 0.1610(14) 0.2394(17) 0.1338(16) Uani 0.213(3) 1 d . . P E 2
F16B F 0.5824(16) 0.1335(19) 0.109(2) 0.115(7) Uani 0.20(2) 1 d . . P F 2
F17B F 0.563(3) 0.297(3) 0.097(3) 0.145(15) Uani 0.20(2) 1 d . . P F 2
F18B F 0.629(2) 0.224(5) 0.1955(19) 0.174(4) Uani 0.20(2) 1 d . . P F 2
C4X C 0.2806(7) 0.6120(6) 0.7089(6) 0.088(2) Uani 0.5 1 d . . P G 1
H4XA H 0.354563 0.569582 0.686371 0.132 Uiso 0.5 1 calc R U P G 1
H4XB H 0.287461 0.683928 0.679415 0.132 Uiso 0.5 1 calc R U P G 1
H4XC H 0.255939 0.616340 0.780961 0.132 Uiso 0.5 1 calc R U P G 1
C5X C 0.0752(7) 0.6196(6) 0.7096(5) 0.086(2) Uani 0.5 1 d . . P G 1
H5XA H 0.079210 0.686260 0.670628 0.128 Uiso 0.5 1 calc R U P G 1
H5XB H 0.013963 0.581415 0.702749 0.128 Uiso 0.5 1 calc R U P G 1
H5XC H 0.059703 0.635437 0.779161 0.128 Uiso 0.5 1 calc R U P G 1
C7X C 0.3237(9) 0.5910(5) 0.4934(6) 0.095(2) Uani 0.5 1 d . . P H 1
H7XA H 0.288069 0.664401 0.495312 0.142 Uiso 0.5 1 calc R U P H 1
H7XB H 0.395772 0.590057 0.507578 0.142 Uiso 0.5 1 calc R U P H 1
H7XC H 0.338304 0.562541 0.427837 0.142 Uiso 0.5 1 calc R U P H 1
C8X C 0.1361(8) 0.5193(6) 0.5186(6) 0.090(2) Uani 0.5 1 d . . P H 1
H8XA H 0.079869 0.476285 0.563845 0.135 Uiso 0.5 1 calc R U P H 1
H8XB H 0.100171 0.591163 0.511849 0.135 Uiso 0.5 1 calc R U P H 1
H8XC H 0.165309 0.486255 0.453959 0.135 Uiso 0.5 1 calc R U P H 1
C4Y C 0.1817(12) 0.6452(6) 0.7295(6) 0.128(4) Uani 0.5 1 d . . P G 2
H4YA H 0.176824 0.709839 0.689089 0.192 Uiso 0.5 1 calc R U P G 2
H4YB H 0.115721 0.647738 0.789398 0.192 Uiso 0.5 1 calc R U P G 2
H4YC H 0.251669 0.640695 0.747541 0.192 Uiso 0.5 1 calc R U P G 2
C5Y C 0.0464(6) 0.5562(7) 0.6709(6) 0.103(2) Uani 0.5 1 d . . P G 2
H5YA H 0.040566 0.495279 0.634031 0.155 Uiso 0.5 1 calc R U P G 2
H5YB H -0.006206 0.552254 0.738263 0.155 Uiso 0.5 1 calc R U P G 2
H5YC H 0.026689 0.622496 0.638297 0.155 Uiso 0.5 1 calc R U P G 2
C7Y C 0.3784(7) 0.5821(6) 0.5523(8) 0.127(3) Uani 0.5 1 d . . P H 2
H7YA H 0.401650 0.564440 0.611091 0.190 Uiso 0.5 1 calc R U P H 2
H7YB H 0.437799 0.552761 0.494104 0.190 Uiso 0.5 1 calc R U P H 2
H7YC H 0.367075 0.659718 0.544241 0.190 Uiso 0.5 1 calc R U P H 2
C8Y C 0.2226(10) 0.5554(7) 0.4803(6) 0.112(3) Uani 0.5 1 d . . P H 2
H8YA H 0.196459 0.631488 0.480881 0.134 Uiso 0.5 1 calc R U P H 2
H8YB H 0.290358 0.540769 0.422978 0.134 Uiso 0.5 1 calc R U P H 2
H8YC H 0.162238 0.514007 0.476556 0.134 Uiso 0.5 1 calc R U P H 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
Fe C3P 2.012(4) . ?
Fe C16R 2.014(3) . ?
Fe C5P 2.016(4) . ?
Fe C13R 2.026(2) . ?
Fe C4P 2.027(4) . ?
Fe C12R 2.028(2) . ?
Fe C15R 2.030(3) . ?
Fe C1P 2.031(4) . ?
Fe C2P 2.031(4) . ?
Fe C14R 2.034(3) . ?
Cu1 O1 1.9283(14) . ?
Cu1 O1 1.9283(14) 2_567 ?
Cu1 O2 1.9301(14) . ?
Cu1 O2 1.9301(14) 2_567 ?
Cu1 O1R 2.6645(17) . ?
Cu1 O1R 2.6645(17) 2_567 ?
Cu1 C2 2.834(2) 2_567 ?
Cu1 C2 2.834(2) . ?
Cu2 O6 1.9145(16) . ?
Cu2 O3 1.9150(16) . ?
Cu2 O10R 1.9409(16) . ?
Cu2 O5 1.9934(16) . ?
Cu2 O4 2.2018(17) . ?
Cu2 C14 2.811(2) . ?
Cu2 N9R 2.8374(19) . ?
Cu2 C7 2.845(2) . ?
O1 C2 1.253(2) . ?
C1 F1A 1.240(7) . ?
C1 F3B 1.265(7) . ?
C1 F1B 1.267(9) . ?
C1 F3A 1.283(7) . ?
C1 F2B 1.294(8) . ?
C1 F2A 1.331(8) . ?
C1 C2 1.535(3) . ?
O2 C4 1.255(2) . ?
C2 C3 1.381(3) . ?
C3 C4 1.379(3) . ?
O3 C7 1.264(3) . ?
O4 C9 1.223(3) . ?
C4 C5 1.531(3) . ?
O5 C12 1.245(3) . ?
C5 F6 1.258(14) . ?
C5 F6A 1.280(18) . ?
C5 F5A 1.288(14) . ?
C5 F5 1.320(14) . ?
C5 F4 1.342(11) . ?
C5 F4A 1.37(2) . ?
C6 F9A 1.239(13) . ?
C6 F8B 1.292(12) . ?
C6 F9B 1.293(10) . ?
C6 F7B 1.295(10) . ?
C6 F7A 1.312(10) . ?
C6 F8A 1.329(11) . ?
C6 C7 1.530(4) . ?
O6 C14 1.257(3) . ?
C7 C8 1.356(3) . ?
C8 C9 1.408(4) . ?
C9 C10 1.550(4) . ?
C10 F12B 1.111(13) . ?
C10 F12A 1.265(10) . ?
C10 F10B 1.270(16) . ?
C10 F11A 1.321(10) . ?
C10 F10A 1.328(10) . ?
C10 F11B 1.417(12) . ?
C11 F15B 1.098(17) . ?
C11 F13B 1.194(19) . ?
C11 F15A 1.271(5) . ?
C11 F13A 1.285(5) . ?
C11 F14A 1.398(5) . ?
C11 C12 1.527(4) . ?
C11 F14B 1.549(12) . ?
C12 C13 1.376(3) . ?
C13 C14 1.361(3) . ?
C14 C15 1.529(4) . ?
C15 F17B 1.13(2) . ?
C15 F18B 1.15(4) . ?
C15 F18A 1.286(6) . ?
C15 F17A 1.334(7) . ?
C15 F16A 1.369(10) . ?
C15 F16B 1.43(2) . ?
C1P C5P 1.394(6) . ?
C1P C2P 1.453(6) . ?
C2P C3P 1.378(6) . ?
C3P C4P 1.384(6) . ?
C4P C5P 1.379(6) . ?
O1R N2R 1.268(2) . ?
N2R C11R 1.355(3) . ?
N2R C3R 1.493(3) . ?
C3R C4Y 1.405(8) . ?
C3R C5X 1.428(7) . ?
C3R C6R 1.514(4) . ?
C3R C4X 1.666(7) . ?
C3R C5Y 1.683(8) . ?
C6R C8Y 1.357(8) . ?
C6R C7X 1.402(7) . ?
C6R N9R 1.490(3) . ?
C6R C8X 1.725(8) . ?
C6R C7Y 1.740(8) . ?
N9R O10R 1.308(2) . ?
N9R C11R 1.334(3) . ?
C11R C12R 1.427(3) . ?
C12R C16R 1.415(3) . ?
C12R C13R 1.437(3) . ?
C13R C14R 1.404(3) . ?
C14R C15R 1.387(4) . ?
C15R C16R 1.409(4) . ?

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
C3P Fe C16R 158.3(3) . . ?
C3P Fe C5P 66.7(2) . . ?
C16R Fe C5P 106.89(19) . . ?
C3P Fe C13R 122.34(19) . . ?
C16R Fe C13R 69.02(11) . . ?
C5P Fe C13R 165.2(2) . . ?
C3P Fe C4P 40.06(18) . . ?
C16R Fe C4P 121.7(2) . . ?
C5P Fe C4P 39.88(17) . . ?
C13R Fe C4P 154.5(2) . . ?
C3P Fe C12R 159.2(2) . . ?
C16R Fe C12R 41.00(9) . . ?
C5P Fe C12R 126.25(19) . . ?
C13R Fe C12R 41.53(9) . . ?
C4P Fe C12R 160.2(2) . . ?
C3P Fe C15R 122.3(2) . . ?
C16R Fe C15R 40.78(11) . . ?
C5P Fe C15R 118.9(2) . . ?
C13R Fe C15R 67.88(12) . . ?
C4P Fe C15R 104.1(2) . . ?
C12R Fe C15R 68.55(11) . . ?
C3P Fe C1P 67.8(2) . . ?
C16R Fe C1P 121.8(2) . . ?
C5P Fe C1P 40.29(18) . . ?
C13R Fe C1P 128.8(2) . . ?
C4P Fe C1P 68.18(19) . . ?
C12R Fe C1P 110.35(14) . . ?
C15R Fe C1P 155.2(3) . . ?
C3P Fe C2P 39.85(18) . . ?
C16R Fe C2P 159.6(2) . . ?
C5P Fe C2P 68.5(2) . . ?
C13R Fe C2P 110.04(17) . . ?
C4P Fe C2P 68.4(2) . . ?
C12R Fe C2P 124.6(2) . . ?
C15R Fe C2P 159.2(2) . . ?
C1P Fe C2P 41.92(18) . . ?
C3P Fe C14R 107.19(18) . . ?
C16R Fe C14R 68.42(12) . . ?
C5P Fe C14R 152.7(2) . . ?
C13R Fe C14R 40.47(10) . . ?
C4P Fe C14R 118.0(2) . . ?
C12R Fe C14R 68.89(10) . . ?
C15R Fe C14R 39.93(12) . . ?
C1P Fe C14R 164.7(3) . . ?
C2P Fe C14R 125.0(2) . . ?
O1 Cu1 O1 180.0 . 2_567 ?
O1 Cu1 O2 92.56(6) . . ?
O1 Cu1 O2 87.44(6) 2_567 . ?
O1 Cu1 O2 87.44(6) . 2_567 ?
O1 Cu1 O2 92.56(6) 2_567 2_567 ?
O2 Cu1 O2 180.0 . 2_567 ?
O1 Cu1 O1R 90.83(7) . . ?
O1 Cu1 O1R 89.17(6) 2_567 . ?
O2 Cu1 O1R 97.51(6) . . ?
O2 Cu1 O1R 82.49(6) 2_567 . ?
O1 Cu1 O1R 89.17(6) . 2_567 ?
O1 Cu1 O1R 90.83(6) 2_567 2_567 ?
O2 Cu1 O1R 82.49(6) . 2_567 ?
O2 Cu1 O1R 97.51(6) 2_567 2_567 ?
O1R Cu1 O1R 180.00(8) . 2_567 ?
O1 Cu1 C2 158.66(6) . 2_567 ?
O1 Cu1 C2 21.34(6) 2_567 2_567 ?
O2 Cu1 C2 108.74(7) . 2_567 ?
O2 Cu1 C2 71.26(7) 2_567 2_567 ?
O1R Cu1 C2 85.27(6) . 2_567 ?
O1R Cu1 C2 94.73(6) 2_567 2_567 ?
O1 Cu1 C2 21.34(6) . . ?
O1 Cu1 C2 158.66(6) 2_567 . ?
O2 Cu1 C2 71.26(7) . . ?
O2 Cu1 C2 108.74(7) 2_567 . ?
O1R Cu1 C2 94.73(6) . . ?
O1R Cu1 C2 85.27(6) 2_567 . ?
C2 Cu1 C2 180.0 2_567 . ?
O6 Cu2 O3 174.85(7) . . ?
O6 Cu2 O10R 85.00(7) . . ?
O3 Cu2 O10R 92.93(7) . . ?
O6 Cu2 O5 91.54(7) . . ?
O3 Cu2 O5 89.11(7) . . ?
O10R Cu2 O5 163.21(7) . . ?
O6 Cu2 O4 94.75(7) . . ?
O3 Cu2 O4 90.39(7) . . ?
O10R Cu2 O4 110.86(7) . . ?
O5 Cu2 O4 85.77(7) . . ?
O6 Cu2 C14 21.91(7) . . ?
O3 Cu2 C14 159.92(7) . . ?
O10R Cu2 C14 106.87(7) . . ?
O5 Cu2 C14 70.98(7) . . ?
O4 Cu2 C14 85.72(7) . . ?
O6 Cu2 N9R 107.17(6) . . ?
O3 Cu2 N9R 70.21(6) . . ?
O10R Cu2 N9R 23.42(6) . . ?
O5 Cu2 N9R 149.76(7) . . ?
O4 Cu2 N9R 115.19(6) . . ?
C14 Cu2 N9R 129.02(7) . . ?
O6 Cu2 C7 163.93(8) . . ?
O3 Cu2 C7 21.15(7) . . ?
O10R Cu2 C7 103.85(7) . . ?
O5 Cu2 C7 83.64(7) . . ?
O4 Cu2 C7 69.67(7) . . ?
C14 Cu2 C7 145.91(7) . . ?
N9R Cu2 C7 83.87(6) . . ?
C2 O1 Cu1 124.61(15) . . ?
F3B C1 F1B 108.8(8) . . ?
F1A C1 F3A 110.4(7) . . ?
F3B C1 F2B 105.8(7) . . ?
F1B C1 F2B 105.5(7) . . ?
F1A C1 F2A 106.1(6) . . ?
F3A C1 F2A 103.7(6) . . ?
F1A C1 C2 114.2(4) . . ?
F3B C1 C2 113.1(4) . . ?
F1B C1 C2 113.5(6) . . ?
F3A C1 C2 112.4(5) . . ?
F2B C1 C2 109.6(5) . . ?
F2A C1 C2 109.3(4) . . ?
C4 O2 Cu1 125.22(14) . . ?
O1 C2 C3 128.5(2) . . ?
O1 C2 C1 113.3(2) . . ?
C3 C2 C1 118.2(2) . . ?
O1 C2 Cu1 34.05(10) . . ?
C3 C2 Cu1 94.46(14) . . ?
C1 C2 Cu1 147.34(18) . . ?
C4 C3 C2 121.4(2) . . ?
C7 O3 Cu2 125.74(15) . . ?
C9 O4 Cu2 119.86(16) . . ?
O2 C4 C3 127.7(2) . . ?
O2 C4 C5 113.7(2) . . ?
C3 C4 C5 118.7(2) . . ?
O2 C4 Cu1 33.65(10) . . ?
C3 C4 Cu1 94.03(14) . . ?
C5 C4 Cu1 147.30(18) . . ?
C12 O5 Cu2 122.07(15) . . ?
F6A C5 F5A 110.8(15) . . ?
F6 C5 F5 108.0(11) . . ?
F6 C5 F4 109.8(10) . . ?
F5 C5 F4 105.5(7) . . ?
F6A C5 F4A 105.9(13) . . ?
F5A C5 F4A 100.8(19) . . ?
F6 C5 C4 111.2(6) . . ?
F6A C5 C4 111.5(10) . . ?
F5A C5 C4 116.0(7) . . ?
F5 C5 C4 111.4(8) . . ?
F4 C5 C4 110.8(5) . . ?
F4A C5 C4 110.9(9) . . ?
F8B C6 F9B 104.6(8) . . ?
F8B C6 F7B 104.0(8) . . ?
F9B C6 F7B 107.3(9) . . ?
F9A C6 F7A 111.6(9) . . ?
F9A C6 F8A 109.6(9) . . ?
F7A C6 F8A 102.4(8) . . ?
F9A C6 C7 109.5(7) . . ?
F8B C6 C7 115.0(6) . . ?
F9B C6 C7 109.0(6) . . ?
F7B C6 C7 116.1(5) . . ?
F7A C6 C7 113.4(6) . . ?
F8A C6 C7 110.1(5) . . ?
C14 O6 Cu2 123.46(16) . . ?
O3 C7 C8 130.1(2) . . ?
O3 C7 C6 111.6(2) . . ?
C8 C7 C6 118.3(2) . . ?
O3 C7 Cu2 33.12(10) . . ?
C8 C7 Cu2 97.15(16) . . ?
C6 C7 Cu2 144.4(2) . . ?
C7 C8 C9 124.1(2) . . ?
O4 C9 C8 128.3(2) . . ?
O4 C9 C10 114.9(3) . . ?
C8 C9 C10 116.9(3) . . ?
O4 C9 Cu2 39.47(12) . . ?
C8 C9 Cu2 89.22(16) . . ?
C10 C9 Cu2 153.2(2) . . ?
F12B C10 F10B 115.9(14) . . ?
F12A C10 F11A 103.0(8) . . ?
F12A C10 F10A 114.8(9) . . ?
F11A C10 F10A 100.8(8) . . ?
F12B C10 F11B 114.7(17) . . ?
F10B C10 F11B 93.1(9) . . ?
F12B C10 C9 113.4(9) . . ?
F12A C10 C9 112.3(6) . . ?
F10B C10 C9 111.1(8) . . ?
F11A C10 C9 112.0(5) . . ?
F10A C10 C9 113.0(5) . . ?
F11B C10 C9 106.7(6) . . ?
F15B C11 F13B 123.5(14) . . ?
F15A C11 F13A 109.3(4) . . ?
F15A C11 F14A 106.7(4) . . ?
F13A C11 F14A 101.5(4) . . ?
F15B C11 C12 112.7(8) . . ?
F13B C11 C12 113.1(7) . . ?
F15A C11 C12 115.8(3) . . ?
F13A C11 C12 115.7(3) . . ?
F14A C11 C12 106.5(3) . . ?
F15B C11 F14B 99.9(13) . . ?
F13B C11 F14B 107.2(11) . . ?
C12 C11 F14B 95.1(4) . . ?
O5 C12 C13 127.6(2) . . ?
O5 C12 C11 115.2(2) . . ?
C13 C12 C11 117.2(2) . . ?
O5 C12 Cu2 36.26(11) . . ?
C13 C12 Cu2 92.09(15) . . ?
C11 C12 Cu2 150.1(2) . . ?
C14 C13 C12 122.3(2) . . ?
O6 C14 C13 128.6(2) . . ?
O6 C14 C15 112.9(2) . . ?
C13 C14 C15 118.5(3) . . ?
O6 C14 Cu2 34.63(10) . . ?
C13 C14 Cu2 94.40(15) . . ?
C15 C14 Cu2 146.9(2) . . ?
F17B C15 F18B 117(2) . . ?
F18A C15 F17A 110.8(8) . . ?
F18A C15 F16A 107.3(7) . . ?
F17A C15 F16A 104.2(5) . . ?
F17B C15 F16B 103(2) . . ?
F18B C15 F16B 97(2) . . ?
F17B C15 C14 114.5(14) . . ?
F18B C15 C14 116.5(13) . . ?
F18A C15 C14 115.4(4) . . ?
F17A C15 C14 109.3(4) . . ?
F16A C15 C14 109.3(5) . . ?
F16B C15 C14 104.4(10) . . ?
C5P C1P C2P 106.4(4) . . ?
C5P C1P Fe 69.3(2) . . ?
C2P C1P Fe 69.0(2) . . ?
C3P C2P C1P 105.5(5) . . ?
C3P C2P Fe 69.3(3) . . ?
C1P C2P Fe 69.0(3) . . ?
C2P C3P C4P 111.4(5) . . ?
C2P C3P Fe 70.8(3) . . ?
C4P C3P Fe 70.5(3) . . ?
C5P C4P C3P 106.5(5) . . ?
C5P C4P Fe 69.7(2) . . ?
C3P C4P Fe 69.4(2) . . ?
C4P C5P C1P 110.2(5) . . ?
C4P C5P Fe 70.5(2) . . ?
C1P C5P Fe 70.4(2) . . ?
N2R O1R Cu1 152.45(14) . . ?
O1R N2R C11R 124.4(2) . . ?
O1R N2R C3R 122.4(2) . . ?
C11R N2R C3R 113.1(2) . . ?
C4Y C3R N2R 115.6(4) . . ?
C5X C3R N2R 115.9(4) . . ?
C4Y C3R C6R 130.1(5) . . ?
C5X C3R C6R 126.2(4) . . ?
N2R C3R C6R 102.8(2) . . ?
C5X C3R C4X 107.3(5) . . ?
N2R C3R C4X 98.5(3) . . ?
C6R C3R C4X 102.0(4) . . ?
C4Y C3R C5Y 104.7(6) . . ?
N2R C3R C5Y 98.6(3) . . ?
C6R C3R C5Y 99.5(4) . . ?
C8Y C6R N9R 114.3(4) . . ?
C7X C6R N9R 116.7(4) . . ?
C8Y C6R C3R 130.4(5) . . ?
C7X C6R C3R 127.8(4) . . ?
N9R C6R C3R 102.5(2) . . ?
C7X C6R C8X 103.4(6) . . ?
N9R C6R C8X 101.6(3) . . ?
C3R C6R C8X 100.8(4) . . ?
C8Y C6R C7Y 105.8(6) . . ?
N9R C6R C7Y 98.5(3) . . ?
C3R C6R C7Y 100.2(4) . . ?
O10R N9R C11R 124.97(19) . . ?
O10R N9R C6R 120.81(19) . . ?
C11R N9R C6R 114.2(2) . . ?
O10R N9R Cu2 36.14(9) . . ?
C11R N9R Cu2 112.81(13) . . ?
C6R N9R Cu2 117.86(16) . . ?
N9R O10R Cu2 120.44(13) . . ?
N9R C11R N2R 107.4(2) . . ?
N9R C11R C12R 125.9(2) . . ?
N2R C11R C12R 126.7(2) . . ?
C16R C12R C11R 127.1(2) . . ?
C16R C12R C13R 106.7(2) . . ?
C11R C12R C13R 126.2(2) . . ?
C16R C12R Fe 68.99(15) . . ?
C11R C12R Fe 126.79(16) . . ?
C13R C12R Fe 69.18(13) . . ?
C14R C13R C12R 107.9(2) . . ?
C14R C13R Fe 70.06(15) . . ?
C12R C13R Fe 69.28(14) . . ?
C15R C14R C13R 108.4(3) . . ?
C15R C14R Fe 69.88(18) . . ?
C13R C14R Fe 69.47(15) . . ?
C14R C15R C16R 109.0(3) . . ?
C14R C15R Fe 70.19(17) . . ?
C16R C15R Fe 69.01(17) . . ?
C15R C16R C12R 108.0(3) . . ?
C15R C16R Fe 70.21(17) . . ?
C12R C16R Fe 70.01(15) . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.056



# start Validation Reply Form
_vrf_PLAT230_2218s               
;
PROBLEM: Hirshfeld Test Diff for C11 --C12 . 9.7 s.u.
RESPONSE: Disordered CF3 group
;
# 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_010as
_database_code_depnum_ccdc_archive 'CCDC 2298180'
loop_
_audit_author_name
_audit_author_address
'Galina Romanenko'
;International Tomography Center
Russia
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2023-12-18 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            'C54 H46 Co2 F24 Fe2 N4 O11'
_chemical_formula_weight         1612.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.6953(13)
_cell_length_b                   21.185(2)
_cell_length_c                   21.563(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6256.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6489
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      66.93

_exptl_crystal_description       stick
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    8.930
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1717
_exptl_absorpt_correction_T_max  0.3961
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37249
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.357
_diffrn_reflns_theta_max         67.956
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5655
_reflns_number_gt                4066
_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. 
  
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0622P)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         5655
_refine_ls_number_parameters     599
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.932
_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
Co Co 0.46474(3) 0.30146(2) 0.67502(2) 0.04216(13) Uani 1 1 d . . . . .
Fe Fe 0.18336(4) 0.42907(3) 0.82400(2) 0.06305(16) Uani 1 1 d . . . . .
O1 O 0.45052(14) 0.20891(10) 0.64601(8) 0.0529(5) Uani 1 1 d . . . . .
O2 O 0.53100(15) 0.31463(11) 0.58901(10) 0.0624(6) Uani 1 1 d . . . . .
C1 C 0.4094(3) 0.1224(2) 0.58310(18) 0.0781(10) Uani 1 1 d . . . . .
F1A F 0.4113(17) 0.0901(7) 0.6327(5) 0.112(6) Uani 0.5 1 d . . P A 1
F2A F 0.3200(13) 0.1238(10) 0.5606(9) 0.152(8) Uani 0.5 1 d . . P A 1
F3A F 0.4615(14) 0.0924(6) 0.5413(6) 0.134(6) Uani 0.5 1 d . . P A 1
F1B F 0.4406(14) 0.0944(7) 0.5348(5) 0.128(6) Uani 0.5 1 d . . P A 2
F2B F 0.443(2) 0.0869(9) 0.6296(8) 0.156(8) Uani 0.5 1 d . . P A 2
F3B F 0.3186(12) 0.1175(9) 0.5867(11) 0.168(8) Uani 0.5 1 d . . P A 2
C2 C 0.4464(2) 0.19041(16) 0.59102(13) 0.0565(7) Uani 1 1 d . . . . .
C3 C 0.4707(3) 0.22362(18) 0.53795(13) 0.0665(9) Uani 1 1 d . . . . .
H3 H 0.459572 0.205362 0.499367 0.080 Uiso 1 1 calc R U . . .
C4 C 0.5111(2) 0.28337(18) 0.54103(13) 0.0632(9) Uani 1 1 d . . . . .
C5 C 0.5341(5) 0.3179(3) 0.4806(2) 0.1008(15) Uani 1 1 d . . . . .
F4A F 0.5159(9) 0.2789(7) 0.4268(5) 0.094(2) Uani 0.5 1 d . . P B 1
F5A F 0.6384(19) 0.3212(15) 0.4788(10) 0.192(10) Uani 0.5 1 d . . P B 1
F6A F 0.5149(17) 0.3753(8) 0.4844(6) 0.239(11) Uani 0.5 1 d . . P B 1
F4B F 0.6142(16) 0.3415(13) 0.4784(8) 0.165(10) Uani 0.5 1 d . . P B 2
F5B F 0.4598(8) 0.3602(6) 0.4688(5) 0.113(3) Uani 0.5 1 d . . P B 2
F6B F 0.5244(15) 0.2934(10) 0.4364(7) 0.190(9) Uani 0.5 1 d . . P B 2
O3 O 0.32838(14) 0.31243(10) 0.63441(9) 0.0547(5) Uani 1 1 d . . . . .
O4 O 0.47499(13) 0.39789(9) 0.67620(9) 0.0515(5) Uani 1 1 d . . . . .
C6 C 0.2104(4) 0.3514(3) 0.5663(2) 0.0927(13) Uani 1 1 d . . . . .
F7A F 0.2195(10) 0.3012(8) 0.5274(8) 0.123(5) Uani 0.5 1 d . . P C 1
F8A F 0.1924(13) 0.3976(9) 0.5279(8) 0.184(8) Uani 0.5 1 d . . P C 1
F9A F 0.1371(10) 0.3325(12) 0.6010(10) 0.120(7) Uani 0.5 1 d . . P C 1
F7B F 0.1610(8) 0.4051(10) 0.5590(6) 0.145(5) Uani 0.5 1 d . . P C 2
F8B F 0.1441(13) 0.3179(12) 0.5931(10) 0.136(7) Uani 0.5 1 d . . P C 2
F9B F 0.2326(13) 0.3269(11) 0.5167(7) 0.190(11) Uani 0.5 1 d . . P C 2
C7 C 0.3026(2) 0.36102(18) 0.60562(14) 0.0608(8) Uani 1 1 d . . . . .
C8 C 0.3466(2) 0.42018(16) 0.60661(15) 0.0628(8) Uani 1 1 d . . . . .
H8 H 0.319465 0.452212 0.582693 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4278(2) 0.43350(15) 0.64100(15) 0.0581(8) Uani 1 1 d . . . . .
C10 C 0.4679(4) 0.5002(2) 0.6363(3) 0.0887(13) Uani 1 1 d . . . . .
F10A F 0.5484(7) 0.5060(4) 0.6142(9) 0.130(4) Uani 0.5 1 d . . P D 1
F11A F 0.4106(11) 0.5414(7) 0.6135(9) 0.142(7) Uani 0.5 1 d . . P D 1
F12A F 0.4769(12) 0.5245(5) 0.6965(5) 0.135(4) Uani 0.5 1 d . . P D 1
F10B F 0.4059(13) 0.5422(5) 0.6398(12) 0.170(9) Uani 0.5 1 d . . P D 2
F11B F 0.5423(13) 0.5109(4) 0.6680(11) 0.181(7) Uani 0.5 1 d . . P D 2
F12B F 0.5046(15) 0.5058(7) 0.5766(5) 0.176(6) Uani 0.5 1 d . . P D 2
O1R O 0.40827(11) 0.29030(9) 0.76467(7) 0.0410(4) Uani 1 1 d . . . . .
N2R N 0.31605(14) 0.26938(11) 0.77248(10) 0.0421(5) Uani 1 1 d . . . . .
C3R C 0.2919(2) 0.20409(14) 0.79573(13) 0.0480(6) Uani 1 1 d . . . . .
C4R C 0.3631(2) 0.15479(14) 0.77267(14) 0.0545(7) Uani 1 1 d . . . . .
H4RA H 0.368592 0.157716 0.728380 0.082 Uiso 1 1 calc R U . . .
H4RB H 0.339893 0.113553 0.783793 0.082 Uiso 1 1 calc R U . . .
H4RC H 0.425883 0.161813 0.791192 0.082 Uiso 1 1 calc R U . . .
C5R C 0.2937(2) 0.20710(17) 0.86668(13) 0.0633(8) Uani 1 1 d . . . . .
H5RA H 0.245779 0.236905 0.880783 0.095 Uiso 1 1 calc R U . . .
H5RB H 0.357264 0.220126 0.880372 0.095 Uiso 1 1 calc R U . . .
H5RC H 0.279089 0.166156 0.883352 0.095 Uiso 1 1 calc R U . . .
C6R C 0.18761(19) 0.19793(14) 0.76863(15) 0.0544(7) Uani 1 1 d . . . . .
C7R C 0.1858(2) 0.17814(18) 0.70089(15) 0.0653(8) Uani 1 1 d . . . . .
H7RA H 0.121301 0.184240 0.684439 0.098 Uiso 1 1 calc R U . . .
H7RB H 0.203350 0.134406 0.697585 0.098 Uiso 1 1 calc R U . . .
H7RC H 0.231430 0.203275 0.677851 0.098 Uiso 1 1 calc R U . . .
C8R C 0.1191(3) 0.15722(19) 0.80735(17) 0.0757(10) Uani 1 1 d . . . . .
H8RA H 0.057786 0.152789 0.786191 0.114 Uiso 1 1 calc R U . . .
H8RB H 0.108552 0.176895 0.846895 0.114 Uiso 1 1 calc R U . . .
H8RC H 0.147717 0.116311 0.813370 0.114 Uiso 1 1 calc R U . . .
N9R N 0.15678(16) 0.26556(13) 0.77083(13) 0.0596(7) Uani 1 1 d . . . . .
O10R O 0.0669(3) 0.2838(2) 0.7628(2) 0.0719(13) Uani 0.5 1 d . . P . .
C11R C 0.23625(18) 0.30392(14) 0.76580(12) 0.0467(6) Uani 1 1 d . . . . .
C12R C 0.22940(19) 0.37071(15) 0.75560(13) 0.0501(7) Uani 1 1 d . . . . .
C13R C 0.3018(2) 0.41715(14) 0.76838(14) 0.0534(7) Uani 1 1 d . . . . .
H13R H 0.365348 0.409501 0.781659 0.064 Uiso 1 1 calc R U . . .
C14R C 0.2596(2) 0.47713(17) 0.75718(17) 0.0698(9) Uani 1 1 d . . . . .
H14R H 0.290821 0.515813 0.761839 0.084 Uiso 1 1 calc R U . . .
C15R C 0.1620(3) 0.46834(18) 0.73778(18) 0.0767(10) Uani 1 1 d . . . . .
H15R H 0.118346 0.500221 0.727268 0.092 Uiso 1 1 calc R U . . .
C16R C 0.1421(2) 0.40341(18) 0.73703(16) 0.0660(9) Uani 1 1 d . . . . .
H16R H 0.082905 0.384786 0.726416 0.079 Uiso 1 1 calc R U . . .
C1X C 0.1942(12) 0.3780(12) 0.9062(9) 0.081(4) Uani 0.5 1 d . U P E 1
H1X H 0.230560 0.341228 0.911061 0.097 Uiso 0.5 1 calc R U P E 1
C2X C 0.0914(11) 0.3845(8) 0.8898(6) 0.072(3) Uani 0.5 1 d . U P E 1
H2X H 0.048145 0.351286 0.883187 0.087 Uiso 0.5 1 calc R U P E 1
C3X C 0.0677(18) 0.4506(9) 0.8854(10) 0.084(4) Uani 0.5 1 d . U P E 1
H3X H 0.007976 0.468424 0.874704 0.100 Uiso 0.5 1 calc R U P E 1
C4X C 0.1523(17) 0.4815(11) 0.9006(9) 0.091(5) Uani 0.5 1 d . U P E 1
H4X H 0.156927 0.525301 0.901745 0.109 Uiso 0.5 1 calc R U P E 1
C5X C 0.2265(13) 0.4443(10) 0.9132(8) 0.084(5) Uani 0.5 1 d . U P E 1
H5X H 0.288746 0.457408 0.924716 0.100 Uiso 0.5 1 calc R U P E 1
C1Y C 0.1470(19) 0.3804(9) 0.8989(8) 0.099(6) Uani 0.5 1 d . U P E 2
H1Y H 0.139403 0.336860 0.901356 0.119 Uiso 0.5 1 calc R U P E 2
C2Y C 0.0743(15) 0.4250(13) 0.8822(10) 0.094(5) Uani 0.5 1 d . U P E 2
H2Y H 0.010751 0.416002 0.869827 0.113 Uiso 0.5 1 calc R U P E 2
C3Y C 0.1175(18) 0.4874(15) 0.8880(12) 0.110(6) Uani 0.5 1 d . U P E 2
H3Y H 0.085677 0.525822 0.882719 0.132 Uiso 0.5 1 calc R U P E 2
C4Y C 0.2129(18) 0.4791(11) 0.9024(9) 0.115(5) Uani 0.5 1 d . U P E 2
H4Y H 0.259347 0.510909 0.906262 0.139 Uiso 0.5 1 calc R U P E 2
C5Y C 0.2297(19) 0.4136(12) 0.9107(8) 0.097(6) Uani 0.5 1 d . U P E 2
H5Y H 0.288961 0.395903 0.922538 0.116 Uiso 0.5 1 calc R U P E 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
Co O4 2.048(2) . ?
Co O1 2.067(2) . ?
Co O3 2.0757(19) . ?
Co O2 2.084(2) . ?
Co O1R 2.0953(16) . ?
Co O1R 2.1845(16) 3_656 ?
Fe C2Y 1.95(2) . ?
Fe C1Y 1.980(16) . ?
Fe C5Y 2.001(19) . ?
Fe C12R 2.025(3) . ?
Fe C4Y 2.037(19) . ?
Fe C16R 2.033(3) . ?
Fe C13R 2.033(3) . ?
Fe C4X 2.035(18) . ?
Fe C5X 2.039(15) . ?
Fe C14R 2.050(4) . ?
Fe C3Y 2.06(3) . ?
Fe C15R 2.058(4) . ?
O1 C2 1.250(3) . ?
O2 C4 1.258(4) . ?
C1 F3B 1.250(17) . ?
C1 F1B 1.272(11) . ?
C1 F1A 1.271(15) . ?
C1 F3A 1.314(13) . ?
C1 F2A 1.317(15) . ?
C1 F2B 1.34(2) . ?
C1 C2 1.537(5) . ?
C2 C3 1.384(4) . ?
C3 C4 1.383(5) . ?
C4 C5 1.527(5) . ?
C5 F6B 1.094(16) . ?
C5 F4B 1.206(19) . ?
C5 F6A 1.248(16) . ?
C5 F5B 1.380(13) . ?
C5 F5A 1.43(3) . ?
C5 F4A 1.445(15) . ?
O3 C7 1.253(4) . ?
O4 C9 1.250(4) . ?
C6 F9B 1.228(17) . ?
C6 F8B 1.29(2) . ?
C6 F8A 1.306(16) . ?
C6 F9A 1.31(2) . ?
C6 F7B 1.332(17) . ?
C6 F7A 1.361(15) . ?
C6 C7 1.535(5) . ?
C7 C8 1.391(5) . ?
C8 C9 1.366(5) . ?
C9 C10 1.520(5) . ?
C10 F10A 1.207(8) . ?
C10 F10B 1.231(13) . ?
C10 F11B 1.249(10) . ?
C10 F11A 1.272(12) . ?
C10 F12B 1.387(11) . ?
C10 F12A 1.403(11) . ?
O1R N2R 1.349(2) . ?
N2R C11R 1.323(3) . ?
N2R C3R 1.508(3) . ?
C3R C4R 1.512(4) . ?
C3R C5R 1.531(4) . ?
C3R C6R 1.549(4) . ?
C6R N9R 1.494(4) . ?
C6R C7R 1.520(4) . ?
C6R C8R 1.524(4) . ?
N9R O10R 1.301(5) . ?
N9R C11R 1.363(4) . ?
C11R C12R 1.435(4) . ?
C12R C13R 1.424(4) . ?
C12R C16R 1.439(4) . ?
C13R C14R 1.417(4) . ?
C14R C15R 1.412(5) . ?
C15R C16R 1.402(5) . ?
C1X C5X 1.48(3) . ?
C1X C2X 1.458(18) . ?
C2X C3X 1.44(2) . ?
C3X C4X 1.37(3) . ?
C4X C5X 1.31(2) . ?
C1Y C5Y 1.36(3) . ?
C1Y C2Y 1.42(2) . ?
C2Y C3Y 1.45(4) . ?
C3Y C4Y 1.35(3) . ?
C4Y C5Y 1.42(2) . ?

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
O4 Co O1 163.01(8) . . ?
O4 Co O3 87.43(8) . . ?
O1 Co O3 83.91(8) . . ?
O4 Co O2 81.23(8) . . ?
O1 Co O2 84.18(8) . . ?
O3 Co O2 90.07(8) . . ?
O4 Co O1R 97.26(7) . . ?
O1 Co O1R 97.90(7) . . ?
O3 Co O1R 94.00(7) . . ?
O2 Co O1R 175.60(8) . . ?
O4 Co O1R 92.63(7) . 3_656 ?
O1 Co O1R 98.78(7) . 3_656 ?
O3 Co O1R 168.41(7) . 3_656 ?
O2 Co O1R 101.40(7) . 3_656 ?
O1R Co O1R 74.48(7) . 3_656 ?
C2Y Fe C1Y 42.3(7) . . ?
C2Y Fe C5Y 68.6(9) . . ?
C1Y Fe C5Y 39.9(8) . . ?
C2Y Fe C12R 132.8(7) . . ?
C1Y Fe C12R 110.8(5) . . ?
C5Y Fe C12R 118.8(5) . . ?
C2Y Fe C4Y 69.0(9) . . ?
C1Y Fe C4Y 69.1(8) . . ?
C5Y Fe C4Y 41.1(7) . . ?
C12R Fe C4Y 149.4(7) . . ?
C2Y Fe C16R 111.6(6) . . ?
C1Y Fe C16R 122.9(7) . . ?
C5Y Fe C16R 155.0(7) . . ?
C12R Fe C16R 41.54(12) . . ?
C4Y Fe C16R 163.8(7) . . ?
C2Y Fe C13R 169.7(8) . . ?
C1Y Fe C13R 128.1(7) . . ?
C5Y Fe C13R 106.1(6) . . ?
C12R Fe C13R 41.08(12) . . ?
C4Y Fe C13R 113.3(7) . . ?
C16R Fe C13R 69.18(13) . . ?
C12R Fe C4X 171.6(6) . . ?
C16R Fe C4X 146.8(6) . . ?
C13R Fe C4X 135.5(7) . . ?
C12R Fe C5X 133.9(6) . . ?
C16R Fe C5X 173.6(6) . . ?
C13R Fe C5X 110.2(5) . . ?
C4X Fe C5X 37.7(7) . . ?
C2Y Fe C14R 149.6(8) . . ?
C1Y Fe C14R 163.8(8) . . ?
C5Y Fe C14R 125.2(9) . . ?
C12R Fe C14R 68.46(13) . . ?
C4Y Fe C14R 102.9(7) . . ?
C16R Fe C14R 68.04(15) . . ?
C13R Fe C14R 40.61(12) . . ?
C4X Fe C14R 113.9(8) . . ?
C5X Fe C14R 115.9(5) . . ?
C2Y Fe C3Y 42.4(10) . . ?
C1Y Fe C3Y 69.9(10) . . ?
C5Y Fe C3Y 67.1(8) . . ?
C12R Fe C3Y 172.0(7) . . ?
C4Y Fe C3Y 38.6(7) . . ?
C16R Fe C3Y 131.0(7) . . ?
C13R Fe C3Y 144.9(9) . . ?
C14R Fe C3Y 113.3(9) . . ?
C2Y Fe C15R 119.3(8) . . ?
C1Y Fe C15R 155.8(8) . . ?
C5Y Fe C15R 162.8(9) . . ?
C12R Fe C15R 68.48(13) . . ?
C4Y Fe C15R 124.6(7) . . ?
C16R Fe C15R 40.09(15) . . ?
C13R Fe C15R 68.33(13) . . ?
C4X Fe C15R 118.9(7) . . ?
C5X Fe C15R 146.1(6) . . ?
C14R Fe C15R 40.23(14) . . ?
C3Y Fe C15R 107.5(7) . . ?
C2 O1 Co 126.1(2) . . ?
C4 O2 Co 124.6(2) . . ?
F3B C1 F1B 110.3(12) . . ?
F1A C1 F3A 107.8(11) . . ?
F1A C1 F2A 109.9(15) . . ?
F3A C1 F2A 105.3(12) . . ?
F3B C1 F2B 104.6(16) . . ?
F1B C1 F2B 103.5(11) . . ?
F3B C1 C2 113.5(9) . . ?
F1B C1 C2 114.6(9) . . ?
F1A C1 C2 113.8(7) . . ?
F3A C1 C2 110.5(8) . . ?
F2A C1 C2 109.1(10) . . ?
F2B C1 C2 109.2(9) . . ?
O1 C2 C3 127.9(3) . . ?
O1 C2 C1 114.5(3) . . ?
C3 C2 C1 117.6(3) . . ?
C4 C3 C2 121.5(3) . . ?
O2 C4 C3 127.4(3) . . ?
O2 C4 C5 113.9(4) . . ?
C3 C4 C5 118.7(4) . . ?
F6B C5 F4B 105.9(17) . . ?
F6B C5 F5B 93.3(12) . . ?
F4B C5 F5B 113.2(16) . . ?
F6A C5 F5A 99.5(17) . . ?
F6A C5 F4A 125.0(10) . . ?
F5A C5 F4A 100.3(13) . . ?
F6B C5 C4 119.4(12) . . ?
F4B C5 C4 114.8(8) . . ?
F6A C5 C4 111.5(7) . . ?
F5B C5 C4 108.4(6) . . ?
F5A C5 C4 104.6(9) . . ?
F4A C5 C4 112.1(7) . . ?
C7 O3 Co 123.7(2) . . ?
C9 O4 Co 124.0(2) . . ?
F9B C6 F8B 109.4(16) . . ?
F8A C6 F9A 116.5(13) . . ?
F9B C6 F7B 112.6(13) . . ?
F8B C6 F7B 99.6(12) . . ?
F8A C6 F7A 102.3(12) . . ?
F9A C6 F7A 100.6(13) . . ?
F9B C6 C7 109.5(9) . . ?
F8B C6 C7 113.9(10) . . ?
F8A C6 C7 114.0(9) . . ?
F9A C6 C7 110.7(10) . . ?
F7B C6 C7 111.7(9) . . ?
F7A C6 C7 111.6(7) . . ?
O3 C7 C8 127.6(3) . . ?
O3 C7 C6 113.4(4) . . ?
C8 C7 C6 119.0(3) . . ?
C9 C8 C7 123.2(3) . . ?
O4 C9 C8 128.7(3) . . ?
O4 C9 C10 114.5(3) . . ?
C8 C9 C10 116.7(3) . . ?
F10B C10 F11B 113.4(12) . . ?
F10A C10 F11A 110.0(10) . . ?
F10B C10 F12B 104.2(11) . . ?
F11B C10 F12B 101.4(11) . . ?
F10A C10 F12A 104.3(9) . . ?
F11A C10 F12A 99.2(9) . . ?
F10A C10 C9 116.7(6) . . ?
F10B C10 C9 114.8(9) . . ?
F11B C10 C9 115.3(5) . . ?
F11A C10 C9 116.2(8) . . ?
F12B C10 C9 105.9(6) . . ?
F12A C10 C9 108.1(5) . . ?
N2R O1R Co 119.86(13) . . ?
N2R O1R Co 134.95(14) . 3_656 ?
Co O1R Co 104.07(7) . 3_656 ?
C11R N2R O1R 125.3(2) . . ?
C11R N2R C3R 111.3(2) . . ?
O1R N2R C3R 123.2(2) . . ?
N2R C3R C4R 112.5(2) . . ?
N2R C3R C5R 106.9(2) . . ?
C4R C3R C5R 110.3(3) . . ?
N2R C3R C6R 98.8(2) . . ?
C4R C3R C6R 114.3(2) . . ?
C5R C3R C6R 113.2(2) . . ?
N9R C6R C7R 106.9(3) . . ?
N9R C6R C8R 110.6(3) . . ?
C7R C6R C8R 111.1(3) . . ?
N9R C6R C3R 99.7(2) . . ?
C7R C6R C3R 113.7(2) . . ?
C8R C6R C3R 114.1(3) . . ?
O10R N9R C11R 124.6(3) . . ?
O10R N9R C6R 123.2(3) . . ?
C11R N9R C6R 110.1(2) . . ?
N2R C11R N9R 108.7(3) . . ?
N2R C11R C12R 128.0(2) . . ?
N9R C11R C12R 123.2(2) . . ?
C13R C12R C11R 127.3(3) . . ?
C13R C12R C16R 107.5(3) . . ?
C11R C12R C16R 124.9(3) . . ?
C13R C12R Fe 69.77(17) . . ?
C11R C12R Fe 120.7(2) . . ?
C16R C12R Fe 69.51(18) . . ?
C14R C13R C12R 107.6(3) . . ?
C14R C13R Fe 70.31(18) . . ?
C12R C13R Fe 69.15(16) . . ?
C15R C14R C13R 108.6(3) . . ?
C15R C14R Fe 70.2(2) . . ?
C13R C14R Fe 69.07(18) . . ?
C16R C15R C14R 108.5(3) . . ?
C16R C15R Fe 69.0(2) . . ?
C14R C15R Fe 69.6(2) . . ?
C15R C16R C12R 107.9(3) . . ?
C15R C16R Fe 70.9(2) . . ?
C12R C16R Fe 68.95(18) . . ?
C5X C1X C2X 102.9(18) . . ?
C5X C1X Fe 67.4(11) . . ?
C2X C1X Fe 71.1(11) . . ?
C3X C2X C1X 109(2) . . ?
C3X C2X Fe 69.9(11) . . ?
C1X C2X Fe 68.3(11) . . ?
C4X C3X C2X 105(2) . . ?
C4X C3X Fe 67.6(12) . . ?
C2X C3X Fe 70.3(10) . . ?
C5X C4X C3X 114.6(19) . . ?
C5X C4X Fe 71.3(10) . . ?
C3X C4X Fe 73.9(10) . . ?
C4X C5X C1X 108.5(15) . . ?
C4X C5X Fe 71.0(10) . . ?
C1X C5X Fe 70.5(10) . . ?
C5Y C1Y C2Y 106.7(16) . . ?
C5Y C1Y Fe 70.9(10) . . ?
C2Y C1Y Fe 67.8(11) . . ?
C1Y C2Y C3Y 107.3(17) . . ?
C1Y C2Y Fe 69.9(10) . . ?
C3Y C2Y Fe 72.8(13) . . ?
C4Y C3Y C2Y 107(2) . . ?
C4Y C3Y Fe 69.8(13) . . ?
C2Y C3Y Fe 64.9(12) . . ?
C3Y C4Y C5Y 108(3) . . ?
C3Y C4Y Fe 71.6(15) . . ?
C5Y C4Y Fe 68.1(12) . . ?
C1Y C5Y C4Y 110(2) . . ?
C1Y C5Y Fe 69.2(10) . . ?
C4Y C5Y Fe 70.8(12) . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.052


# start Validation Reply Form
_vrf_PLAT430_010as               
;
PROBLEM: Short Inter D...A Contact O10R ..O10R . 1.91 Ang.
RESPONSE: Disordered atom sof = 0.5
;
# 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_2219
_database_code_depnum_ccdc_archive 'CCDC 2298179'
loop_
_audit_author_name
_audit_author_address
'Galina Romanenko'
;International Tomography Center
Russia
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2023-12-18 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            'C27 H23 F12 Fe Mn N2 O6'
_chemical_formula_weight         810.26

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Mn Mn 0.3368 0.7283 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3528(3)
_cell_length_b                   15.6852(4)
_cell_length_c                   14.5169(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.424(2)
_cell_angle_gamma                90
_cell_volume                     3240.74(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4693
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      20.83

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.949
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32684
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.920
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7917
_reflns_number_gt                4339
_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. 
  
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0540P)²+0.8374P] 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         7917
_refine_ls_number_parameters     523
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.049
_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
Mn Mn 0.79334(3) 0.66298(3) 0.28393(3) 0.03968(14) Uani 1 1 d . . . . .
O1 O 0.78038(15) 0.58784(14) 0.16088(15) 0.0524(6) Uani 1 1 d . . . . .
C1 C 0.8055(4) 0.5358(4) 0.0153(4) 0.0825(14) Uani 1 1 d . . . . .
F1 F 0.7287(9) 0.4919(13) 0.0128(10) 0.121(5) Uani 0.5 1 d . . P A 1
F2 F 0.7807(15) 0.6011(14) -0.0440(13) 0.148(9) Uani 0.5 1 d . . P A 1
F3 F 0.8609(11) 0.4824(11) -0.0180(13) 0.126(7) Uani 0.5 1 d . . P A 1
F1A F 0.7459(14) 0.5797(16) -0.0267(13) 0.161(11) Uani 0.5 1 d . . P A 2
F2A F 0.8741(12) 0.5248(12) -0.0374(12) 0.140(8) Uani 0.5 1 d . . P A 2
F3A F 0.7678(14) 0.4613(12) 0.0294(14) 0.174(8) Uani 0.5 1 d . . P A 2
C2 C 0.8432(2) 0.5717(2) 0.1115(2) 0.0493(8) Uani 1 1 d . . . . .
C3 C 0.9391(2) 0.5840(2) 0.1318(2) 0.0548(9) Uani 1 1 d . . . . .
H3A H 0.977567 0.571660 0.086613 0.066 Uiso 1 1 calc R U . . .
C4 C 0.9792(2) 0.6140(2) 0.2166(2) 0.0431(8) Uani 1 1 d . . . . .
C5 C 1.0862(3) 0.6196(3) 0.2326(3) 0.0705(11) Uani 1 1 d . . . . .
F4 F 1.1215(2) 0.5451(2) 0.2611(3) 0.1493(14) Uani 1 1 d . . . . .
F5 F 1.11760(18) 0.6728(2) 0.2983(2) 0.1244(12) Uani 1 1 d . . . . .
F6 F 1.12412(18) 0.6374(3) 0.15970(18) 0.1365(13) Uani 1 1 d . . . . .
O2 O 0.94047(15) 0.63508(13) 0.28542(14) 0.0449(5) Uani 1 1 d . . . . .
O3 O 0.66667(15) 0.72747(14) 0.30288(15) 0.0504(6) Uani 1 1 d . . . . .
C6 C 0.5397(3) 0.7793(4) 0.3724(4) 0.0715(12) Uani 1 1 d . . . . .
F7 F 0.4932(9) 0.7654(16) 0.2956(7) 0.119(7) Uani 0.5 1 d . . P B 1
F8 F 0.4967(11) 0.7430(16) 0.4348(13) 0.136(8) Uani 0.5 1 d . . P B 1
F9 F 0.5392(12) 0.8628(10) 0.387(2) 0.154(8) Uani 0.5 1 d . . P B 1
F7A F 0.4817(11) 0.7252(15) 0.3239(19) 0.174(10) Uani 0.5 1 d . . P B 2
F8A F 0.5074(14) 0.7906(15) 0.4492(12) 0.136(9) Uani 0.5 1 d . . P B 2
F9A F 0.5217(11) 0.8505(14) 0.3303(17) 0.146(8) Uani 0.5 1 d . . P B 2
C7 C 0.6419(2) 0.7507(2) 0.3787(2) 0.0477(8) Uani 1 1 d . . . . .
C8 C 0.6953(3) 0.7555(2) 0.4645(3) 0.0604(10) Uani 1 1 d . . . . .
H8A H 0.666441 0.773438 0.514927 0.072 Uiso 1 1 calc R U . . .
C9 C 0.7897(2) 0.7349(2) 0.4791(2) 0.0467(8) Uani 1 1 d . . . . .
C10 C 0.8432(3) 0.7456(3) 0.5771(3) 0.0680(11) Uani 1 1 d . . . . .
F10 F 0.7924(9) 0.7665(10) 0.6425(7) 0.106(5) Uani 0.5 1 d . . P C 1
F11 F 0.9109(13) 0.8006(12) 0.5750(13) 0.165(9) Uani 0.5 1 d . . P C 1
F12 F 0.8846(12) 0.6751(9) 0.6079(10) 0.128(8) Uani 0.5 1 d . . P C 1
F10A F 0.8116(10) 0.8135(10) 0.6181(8) 0.118(4) Uani 0.5 1 d . . P C 2
F11A F 0.9278(6) 0.7656(12) 0.5780(9) 0.110(6) Uani 0.5 1 d . . P C 2
F12A F 0.8371(17) 0.6810(10) 0.6246(9) 0.160(8) Uani 0.5 1 d . . P C 2
O4 O 0.83947(15) 0.70708(14) 0.42167(15) 0.0501(6) Uani 1 1 d . . . . .
Fe Fe 1.02788(3) 0.95187(3) 0.25353(3) 0.04821(16) Uani 1 1 d . . . . .
O1R O 0.82942(14) 0.76828(13) 0.19791(15) 0.0462(5) Uani 1 1 d . . . . .
N2R N 0.79008(17) 0.83934(15) 0.16918(17) 0.0381(6) Uani 1 1 d . . . . .
C3R C 0.7263(2) 0.8435(2) 0.0787(2) 0.0443(8) Uani 1 1 d . . . . .
C4R C 0.7907(3) 0.8337(3) 0.0034(2) 0.0677(11) Uani 1 1 d . . . . .
H4RA H 0.753839 0.835843 -0.056651 0.102 Uiso 1 1 calc R U . . .
H4RB H 0.835839 0.879170 0.008663 0.102 Uiso 1 1 calc R U . . .
H4RC H 0.822805 0.779991 0.010882 0.102 Uiso 1 1 calc R U . . .
C5R C 0.6543(2) 0.7731(2) 0.0724(3) 0.0616(10) Uani 1 1 d . . . . .
H5RA H 0.614442 0.776963 0.014118 0.092 Uiso 1 1 calc R U . . .
H5RB H 0.685704 0.718871 0.076521 0.092 Uiso 1 1 calc R U . . .
H5RC H 0.617065 0.778472 0.122400 0.092 Uiso 1 1 calc R U . . .
C6R C 0.6864(2) 0.9347(2) 0.0865(2) 0.0513(9) Uani 1 1 d . . . . .
C7R C 0.6697(4) 0.9845(3) -0.0025(3) 0.1057(19) Uani 1 1 d . . . . .
H7RA H 0.619808 0.958462 -0.043408 0.159 Uiso 1 1 calc R U . . .
H7RB H 0.652550 1.041977 0.010662 0.159 Uiso 1 1 calc R U . . .
H7RC H 0.725994 0.984970 -0.031754 0.159 Uiso 1 1 calc R U . . .
C8R C 0.5992(3) 0.9363(3) 0.1371(4) 0.0905(16) Uani 1 1 d . . . . .
H8RA H 0.547121 0.911333 0.098184 0.136 Uiso 1 1 calc R U . . .
H8RB H 0.611334 0.904405 0.193808 0.136 Uiso 1 1 calc R U . . .
H8RC H 0.584401 0.994204 0.150992 0.136 Uiso 1 1 calc R U . . .
N9R N 0.76435(18) 0.97454(15) 0.15139(17) 0.0397(6) Uani 1 1 d . . . . .
O10R O 0.77547(16) 1.05613(13) 0.15671(15) 0.0485(6) Uani 1 1 d . . . . .
C11R C 0.8181(2) 0.91694(19) 0.2024(2) 0.0357(7) Uani 1 1 d . . . . .
C12R C 0.8928(2) 0.9339(2) 0.2758(2) 0.0427(8) Uani 1 1 d . . . . .
C13R C 0.9530(2) 0.8716(2) 0.3253(2) 0.0583(10) Uani 1 1 d . . . . .
H13A H 0.948218 0.809677 0.317382 0.070 Uiso 1 1 calc R U . . .
C14R C 1.0199(3) 0.9154(3) 0.3877(2) 0.0668(11) Uani 1 1 d . . . . .
H14A H 1.070541 0.888934 0.429853 0.080 Uiso 1 1 calc R U . . .
C15R C 1.0036(3) 1.0024(3) 0.3774(3) 0.0650(11) Uani 1 1 d . . . . .
H15A H 1.041126 1.047316 0.411311 0.078 Uiso 1 1 calc R U . . .
C16R C 0.9261(2) 1.0162(2) 0.3083(2) 0.0565(9) Uani 1 1 d . . . . .
H16A H 0.899361 1.071475 0.287437 0.068 Uiso 1 1 calc R U . . .
C17R C 1.1138(7) 0.8859(5) 0.1807(7) 0.148(3) Uani 1 1 d . U . . .
H17A H 1.128327 0.824846 0.185521 0.178 Uiso 1 1 calc R U . . .
C18R C 1.1620(4) 0.9522(9) 0.2303(4) 0.153(4) Uani 1 1 d . . . . .
H18A H 1.217610 0.947227 0.276843 0.183 Uiso 1 1 calc R U . . .
C19R C 1.1179(7) 1.0278(6) 0.1962(6) 0.158(4) Uani 1 1 d . . . . .
H19A H 1.135980 1.086345 0.213927 0.190 Uiso 1 1 calc R U . . .
C20R C 1.0483(6) 1.0029(6) 0.1318(5) 0.129(2) Uani 1 1 d . U . . .
H20A H 1.004236 1.041775 0.095794 0.155 Uiso 1 1 calc R U . . .
C21R C 1.0479(4) 0.9230(5) 0.1218(4) 0.1098(18) Uani 1 1 d . U . . .
H21A H 1.002371 0.892004 0.078043 0.132 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn O1 2.128(2) . ?
Mn O3 2.129(2) . ?
Mn O4 2.139(2) . ?
Mn O2 2.154(2) . ?
Mn O1R 2.173(2) . ?
Mn O10R 2.179(2) 2_645 ?
O1 C2 1.249(4) . ?
C1 F1A 1.201(15) . ?
C1 F3 1.292(14) . ?
C1 F1 1.296(16) . ?
C1 F3A 1.31(2) . ?
C1 F2A 1.334(16) . ?
C1 F2 1.355(19) . ?
C1 C2 1.538(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.373(4) . ?
C4 O2 1.250(3) . ?
C4 C5 1.525(5) . ?
C5 F6 1.283(4) . ?
C5 F5 1.303(5) . ?
C5 F4 1.319(5) . ?
O3 C7 1.254(4) . ?
C6 F7 1.242(11) . ?
C6 F8A 1.274(14) . ?
C6 F9A 1.283(16) . ?
C6 F8 1.292(15) . ?
C6 F7A 1.326(17) . ?
C6 F9 1.327(18) . ?
C6 C7 1.525(5) . ?
C7 C8 1.377(5) . ?
C8 C9 1.383(5) . ?
C9 O4 1.246(4) . ?
C9 C10 1.536(5) . ?
C10 F12A 1.235(13) . ?
C10 F11A 1.253(11) . ?
C10 F11 1.303(15) . ?
C10 F12 1.306(13) . ?
C10 F10 1.311(12) . ?
C10 F10A 1.328(13) . ?
Fe C20R 1.995(6) . ?
Fe C18R 1.997(5) . ?
Fe C17R 2.012(6) . ?
Fe C19R 2.015(5) . ?
Fe C21R 2.021(5) . ?
Fe C16R 2.021(3) . ?
Fe C12R 2.025(3) . ?
Fe C13R 2.028(3) . ?
Fe C15R 2.036(4) . ?
Fe C14R 2.048(4) . ?
O1R N2R 1.294(3) . ?
N2R C11R 1.351(4) . ?
N2R C3R 1.502(4) . ?
C3R C5R 1.507(4) . ?
C3R C4R 1.528(5) . ?
C3R C6R 1.550(4) . ?
C6R N9R 1.503(4) . ?
C6R C7R 1.503(5) . ?
C6R C8R 1.532(5) . ?
N9R O10R 1.291(3) . ?
N9R C11R 1.346(4) . ?
C11R C12R 1.435(4) . ?
C12R C13R 1.434(5) . ?
C12R C16R 1.434(4) . ?
C13R C14R 1.410(5) . ?
C14R C15R 1.390(5) . ?
C15R C16R 1.415(5) . ?
C17R C21R 1.325(9) . ?
C17R C18R 1.397(10) . ?
C18R C19R 1.403(10) . ?
C19R C20R 1.335(9) . ?
C20R C21R 1.261(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn O3 112.84(9) . . ?
O1 Mn O4 161.25(9) . . ?
O3 Mn O4 83.79(8) . . ?
O1 Mn O2 82.83(8) . . ?
O3 Mn O2 161.37(9) . . ?
O4 Mn O2 82.62(8) . . ?
O1 Mn O1R 86.57(8) . . ?
O3 Mn O1R 89.09(8) . . ?
O4 Mn O1R 102.91(8) . . ?
O2 Mn O1R 81.61(8) . . ?
O1 Mn O10R 84.90(8) . 2_645 ?
O3 Mn O10R 82.88(8) . 2_645 ?
O4 Mn O10R 88.88(8) . 2_645 ?
O2 Mn O10R 109.49(8) . 2_645 ?
O1R Mn O10R 164.97(9) . 2_645 ?
C2 O1 Mn 127.1(2) . . ?
F3 C1 F1 102.0(11) . . ?
F1A C1 F3A 108.0(14) . . ?
F1A C1 F2A 108.2(14) . . ?
F3A C1 F2A 108.8(12) . . ?
F3 C1 F2 112.1(13) . . ?
F1 C1 F2 103.4(11) . . ?
F1A C1 C2 113.3(10) . . ?
F3 C1 C2 114.6(9) . . ?
F1 C1 C2 114.7(7) . . ?
F3A C1 C2 106.7(9) . . ?
F2A C1 C2 111.6(8) . . ?
F2 C1 C2 109.5(11) . . ?
O1 C2 C3 128.5(3) . . ?
O1 C2 C1 113.6(3) . . ?
C3 C2 C1 117.9(3) . . ?
C4 C3 C2 121.9(3) . . ?
O2 C4 C3 129.0(3) . . ?
O2 C4 C5 114.0(3) . . ?
C3 C4 C5 117.0(3) . . ?
F6 C5 F5 108.7(4) . . ?
F6 C5 F4 105.3(4) . . ?
F5 C5 F4 104.8(4) . . ?
F6 C5 C4 114.4(3) . . ?
F5 C5 C4 113.3(3) . . ?
F4 C5 C4 109.7(4) . . ?
C4 O2 Mn 125.7(2) . . ?
C7 O3 Mn 126.5(2) . . ?
F8A C6 F9A 102.9(11) . . ?
F7 C6 F8 107.6(12) . . ?
F8A C6 F7A 106.2(12) . . ?
F9A C6 F7A 103.3(11) . . ?
F7 C6 F9 107.7(11) . . ?
F8 C6 F9 108.1(11) . . ?
F7 C6 C7 113.7(7) . . ?
F8A C6 C7 116.4(10) . . ?
F9A C6 C7 114.7(8) . . ?
F8 C6 C7 111.8(10) . . ?
F7A C6 C7 112.1(9) . . ?
F9 C6 C7 107.8(8) . . ?
O3 C7 C8 128.4(3) . . ?
O3 C7 C6 114.4(3) . . ?
C8 C7 C6 117.2(3) . . ?
C7 C8 C9 123.1(3) . . ?
O4 C9 C8 127.9(3) . . ?
O4 C9 C10 113.4(3) . . ?
C8 C9 C10 118.7(3) . . ?
F12A C10 F11A 109.8(11) . . ?
F11 C10 F12 105.1(10) . . ?
F11 C10 F10 109.8(10) . . ?
F12 C10 F10 103.6(9) . . ?
F12A C10 F10A 110.8(10) . . ?
F11A C10 F10A 100.4(9) . . ?
F12A C10 C9 111.4(8) . . ?
F11A C10 C9 113.9(7) . . ?
F11 C10 C9 109.6(9) . . ?
F12 C10 C9 112.0(7) . . ?
F10 C10 C9 116.0(6) . . ?
F10A C10 C9 110.1(6) . . ?
C9 O4 Mn 127.2(2) . . ?
C20R Fe C18R 66.1(3) . . ?
C20R Fe C17R 64.6(3) . . ?
C18R Fe C17R 40.8(3) . . ?
C20R Fe C19R 38.9(3) . . ?
C18R Fe C19R 40.9(3) . . ?
C17R Fe C19R 67.5(3) . . ?
C20R Fe C21R 36.6(2) . . ?
C18R Fe C21R 65.4(3) . . ?
C17R Fe C21R 38.3(3) . . ?
C19R Fe C21R 64.2(3) . . ?
C20R Fe C16R 110.1(2) . . ?
C18R Fe C16R 145.8(4) . . ?
C17R Fe C16R 170.7(4) . . ?
C19R Fe C16R 113.7(3) . . ?
C21R Fe C16R 133.0(3) . . ?
C20R Fe C12R 116.7(3) . . ?
C18R Fe C12R 172.2(4) . . ?
C17R Fe C12R 132.6(3) . . ?
C19R Fe C12R 145.7(4) . . ?
C21R Fe C12R 112.07(19) . . ?
C16R Fe C12R 41.52(13) . . ?
C20R Fe C13R 148.4(3) . . ?
C18R Fe C13R 132.4(3) . . ?
C17R Fe C13R 110.6(3) . . ?
C19R Fe C13R 171.8(4) . . ?
C21R Fe C13R 119.8(2) . . ?
C16R Fe C13R 69.49(16) . . ?
C12R Fe C13R 41.43(13) . . ?
C20R Fe C15R 133.4(3) . . ?
C18R Fe C15R 115.3(3) . . ?
C17R Fe C15R 148.3(4) . . ?
C19R Fe C15R 109.1(2) . . ?
C21R Fe C15R 169.8(3) . . ?
C16R Fe C15R 40.82(14) . . ?
C12R Fe C15R 68.69(13) . . ?
C13R Fe C15R 68.00(16) . . ?
C20R Fe C14R 170.8(3) . . ?
C18R Fe C14R 109.6(2) . . ?
C17R Fe C14R 118.0(3) . . ?
C19R Fe C14R 132.5(3) . . ?
C21R Fe C14R 150.4(3) . . ?
C16R Fe C14R 68.48(17) . . ?
C12R Fe C14R 68.72(14) . . ?
C13R Fe C14R 40.49(14) . . ?
C15R Fe C14R 39.80(16) . . ?
N2R O1R Mn 135.52(17) . . ?
O1R N2R C11R 124.3(2) . . ?
O1R N2R C3R 120.7(2) . . ?
C11R N2R C3R 113.1(2) . . ?
N2R C3R C5R 110.9(3) . . ?
N2R C3R C4R 105.3(3) . . ?
C5R C3R C4R 110.8(3) . . ?
N2R C3R C6R 99.5(2) . . ?
C5R C3R C6R 115.1(3) . . ?
C4R C3R C6R 114.1(3) . . ?
N9R C6R C7R 110.2(3) . . ?
N9R C6R C8R 106.3(3) . . ?
C7R C6R C8R 110.7(4) . . ?
N9R C6R C3R 100.3(2) . . ?
C7R C6R C3R 115.9(3) . . ?
C8R C6R C3R 112.5(3) . . ?
O10R N9R C11R 125.1(3) . . ?
O10R N9R C6R 121.8(2) . . ?
C11R N9R C6R 113.1(2) . . ?
N9R O10R Mn 136.67(18) . 2_655 ?
N9R C11R N2R 106.6(2) . . ?
N9R C11R C12R 127.1(3) . . ?
N2R C11R C12R 126.3(3) . . ?
C13R C12R C16R 107.2(3) . . ?
C13R C12R C11R 126.1(3) . . ?
C16R C12R C11R 126.6(3) . . ?
C13R C12R Fe 69.39(19) . . ?
C16R C12R Fe 69.08(18) . . ?
C11R C12R Fe 123.1(2) . . ?
C14R C13R C12R 107.8(3) . . ?
C14R C13R Fe 70.5(2) . . ?
C12R C13R Fe 69.18(18) . . ?
C15R C14R C13R 108.5(3) . . ?
C15R C14R Fe 69.7(2) . . ?
C13R C14R Fe 69.02(19) . . ?
C14R C15R C16R 109.4(3) . . ?
C14R C15R Fe 70.5(2) . . ?
C16R C15R Fe 69.01(19) . . ?
C15R C16R C12R 107.1(3) . . ?
C15R C16R Fe 70.2(2) . . ?
C12R C16R Fe 69.40(18) . . ?
C21R C17R C18R 105.6(7) . . ?
C21R C17R Fe 71.2(4) . . ?
C18R C17R Fe 69.0(3) . . ?
C17R C18R C19R 106.0(6) . . ?
C17R C18R Fe 70.2(3) . . ?
C19R C18R Fe 70.2(3) . . ?
C20R C19R C18R 105.2(7) . . ?
C20R C19R Fe 69.7(3) . . ?
C18R C19R Fe 68.8(3) . . ?
C21R C20R C19R 111.3(8) . . ?
C21R C20R Fe 72.8(4) . . ?
C19R C20R Fe 71.4(3) . . ?
C20R C21R C17R 111.8(7) . . ?
C20R C21R Fe 70.6(4) . . ?
C17R C21R Fe 70.5(4) . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_z013
_database_code_depnum_ccdc_archive 'CCDC 2298177'
loop_
_audit_author_name
_audit_author_address
'Galina Romanenko'
;International Tomography Center
Russia
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2023-12-18 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            'C28.50 H26.50 F12 Fe N2 O6 Zn'
_chemical_formula_weight         842.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.2352(11)
_cell_length_b                   15.0010(14)
_cell_length_c                   21.498(2)
_cell_angle_alpha                72.553(4)
_cell_angle_beta                 89.059(5)
_cell_angle_gamma                76.936(5)
_cell_volume                     3661.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5598
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      54.18

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1694
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.918
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35506
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.174
_diffrn_reflns_theta_max         67.922
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             12953
_reflns_number_gt                7674
_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. 
  
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1226P)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         12953
_refine_ls_number_parameters     937
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1817
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Zn1 Zn 0.03602(6) 0.52459(5) 0.66361(4) 0.0713(2) Uani 1 1 d . . . . .
O1 O 0.2015(3) 0.5136(3) 0.6391(2) 0.0884(12) Uani 1 1 d . . . . .
C1 C 0.3588(7) 0.5162(7) 0.5767(6) 0.133(4) Uani 1 1 d . . . . .
F1 F 0.4078(5) 0.5512(7) 0.6160(6) 0.254(5) Uani 1 1 d . . . . .
F2 F 0.3969(5) 0.5606(7) 0.5248(4) 0.254(5) Uani 1 1 d . . . . .
F3 F 0.4044(5) 0.4346(4) 0.5983(5) 0.268(5) Uani 1 1 d . . . . .
C2 C 0.2331(5) 0.5427(4) 0.5825(4) 0.0877(19) Uani 1 1 d . . . . .
C3 C 0.1687(6) 0.5945(5) 0.5246(3) 0.0933(19) Uani 1 1 d . . . . .
H3A H 0.204438 0.612905 0.485904 0.112 Uiso 1 1 calc R U . . .
C4 C 0.0533(6) 0.6187(4) 0.5240(3) 0.0804(16) Uani 1 1 d . . . . .
C5 C -0.0117(8) 0.6735(6) 0.4594(4) 0.111(2) Uani 1 1 d . . . . .
F4 F 0.0503(5) 0.7204(5) 0.4152(3) 0.181(2) Uani 1 1 d . . . . .
F5 F -0.0904(5) 0.7440(4) 0.4617(2) 0.158(2) Uani 1 1 d . . . . .
F6 F -0.0445(7) 0.6199(4) 0.4338(3) 0.220(4) Uani 1 1 d . . . . .
O2 O -0.0090(3) 0.5991(3) 0.5705(2) 0.0814(11) Uani 1 1 d . . . . .
O3 O 0.0777(3) 0.3830(3) 0.7099(2) 0.0833(11) Uani 1 1 d . . . . .
C6 C 0.0719(9) 0.2223(7) 0.7531(8) 0.155(5) Uani 1 1 d . . . . .
F7 F 0.0109(6) 0.1669(4) 0.7680(7) 0.345(8) Uani 1 1 d . . . . .
F8 F 0.1405(7) 0.1942(5) 0.7151(6) 0.256(5) Uani 1 1 d . . . . .
F9 F 0.1373(12) 0.2091(6) 0.8014(5) 0.305(7) Uani 1 1 d . . . . .
C7 C 0.0123(6) 0.3279(4) 0.7256(3) 0.0841(17) Uani 1 1 d . . . . .
C8 C -0.1020(5) 0.3501(4) 0.7189(3) 0.0881(19) Uani 1 1 d . . . . .
H8A H -0.139978 0.300915 0.732319 0.106 Uiso 1 1 calc R U . . .
C9 C -0.1627(5) 0.4427(4) 0.6929(3) 0.0770(15) Uani 1 1 d . . . . .
C10 C -0.2899(7) 0.4582(5) 0.6862(6) 0.118(3) Uani 1 1 d . . . . .
F10 F -0.3308(4) 0.3875(3) 0.7117(4) 0.191(3) Uani 1 1 d . . . . .
F11 F -0.3459(4) 0.5282(4) 0.6930(5) 0.208(4) Uani 1 1 d . . . . .
F12 F -0.3155(5) 0.4785(10) 0.6216(5) 0.282(6) Uani 1 1 d . . . . .
O4 O -0.1284(3) 0.5179(2) 0.6737(2) 0.0830(11) Uani 1 1 d . . . . .
Fe1 Fe 0.13025(7) 0.88568(6) 0.62496(4) 0.0641(2) Uani 1 1 d . . . . .
O1R O 0.0386(3) 0.6058(3) 0.72030(18) 0.0735(10) Uani 1 1 d . . . . .
N2R N 0.1383(4) 0.6150(3) 0.7381(2) 0.0741(12) Uani 1 1 d . . . . .
C3R C 0.1863(6) 0.5656(5) 0.8066(3) 0.093(2) Uani 1 1 d . . . . .
C4R C 0.1170(8) 0.6201(8) 0.8475(4) 0.147(3) Uani 1 1 d . . . . .
H4RA H 0.143783 0.591738 0.892381 0.221 Uiso 1 1 calc R U . . .
H4RB H 0.123183 0.685803 0.832899 0.221 Uiso 1 1 calc R U . . .
H4RC H 0.039818 0.617791 0.843266 0.221 Uiso 1 1 calc R U . . .
C5R C 0.1737(8) 0.4615(6) 0.8279(4) 0.142(3) Uani 1 1 d . . . . .
H5RA H 0.204510 0.429924 0.871803 0.213 Uiso 1 1 calc R U . . .
H5RB H 0.095504 0.460979 0.825865 0.213 Uiso 1 1 calc R U . . .
H5RC H 0.213081 0.428453 0.799263 0.213 Uiso 1 1 calc R U . . .
C6R C 0.3086(6) 0.5808(6) 0.8001(4) 0.119(3) Uani 1 1 d . . . . .
C7R C 0.3538(12) 0.6092(11) 0.8523(5) 0.243(8) Uani 1 1 d . . . . .
H7RA H 0.361394 0.557997 0.892601 0.364 Uiso 1 1 calc R U . . .
H7RB H 0.426037 0.622581 0.841298 0.364 Uiso 1 1 calc R U . . .
H7RC H 0.303494 0.665735 0.857043 0.364 Uiso 1 1 calc R U . . .
C8R C 0.3901(8) 0.4941(8) 0.7878(7) 0.229(8) Uani 1 1 d . . . . .
H8RA H 0.358497 0.477113 0.753603 0.343 Uiso 1 1 calc R U . . .
H8RB H 0.460436 0.510340 0.775169 0.343 Uiso 1 1 calc R U . . .
H8RC H 0.402245 0.440580 0.827073 0.343 Uiso 1 1 calc R U . . .
N9R N 0.2955(4) 0.6590(4) 0.7363(3) 0.0934(16) Uani 1 1 d . . . . .
O10R O 0.3719(4) 0.7030(4) 0.7161(3) 0.1210(18) Uani 1 1 d . . . . .
C11R C 0.1961(4) 0.6740(4) 0.7017(3) 0.0710(14) Uani 1 1 d . . . . .
C12R C 0.1635(4) 0.7419(4) 0.6395(3) 0.0682(13) Uani 1 1 d . . . . .
C13R C 0.0487(5) 0.7863(4) 0.6138(3) 0.0683(13) Uani 1 1 d . . . . .
H13A H -0.019684 0.771771 0.634752 0.082 Uiso 1 1 calc R U . . .
C14R C 0.0544(6) 0.8542(4) 0.5524(3) 0.0839(17) Uani 1 1 d . . . . .
H14A H -0.010775 0.896552 0.524389 0.101 Uiso 1 1 calc R U . . .
C15R C 0.1658(6) 0.8545(4) 0.5388(3) 0.0837(17) Uani 1 1 d . . . . .
H15A H 0.191924 0.895931 0.499810 0.100 Uiso 1 1 calc R U . . .
C16R C 0.2351(5) 0.7869(4) 0.5927(3) 0.0823(17) Uani 1 1 d . . . . .
H16A H 0.317408 0.772218 0.596556 0.099 Uiso 1 1 calc R U . . .
C17R C 0.1615(9) 0.9109(5) 0.7102(3) 0.113(3) Uani 1 1 d . . . . .
H17A H 0.191710 0.862058 0.751485 0.135 Uiso 1 1 calc R U . . .
C18T C 0.2247(6) 0.9560(5) 0.6607(4) 0.103(2) Uani 1 1 d . . . . .
H18A H 0.306813 0.944713 0.661514 0.123 Uiso 1 1 calc R U . . .
C19R C 0.1506(7) 1.0211(5) 0.6116(4) 0.097(2) Uani 1 1 d . . . . .
H19A H 0.171381 1.063328 0.571007 0.116 Uiso 1 1 calc R U . . .
C20R C 0.0420(7) 1.0169(5) 0.6292(4) 0.099(2) Uani 1 1 d . . . . .
H20A H -0.027177 1.055511 0.603403 0.119 Uiso 1 1 calc R U . . .
C21R C 0.0488(8) 0.9474(7) 0.6903(5) 0.113(3) Uani 1 1 d . . . . .
H21A H -0.014820 0.929121 0.715084 0.135 Uiso 1 1 calc R U . . .
Zn2 Zn 0.46951(6) -0.06378(6) 0.84113(4) 0.0729(2) Uani 1 1 d . . . . .
O5 O 0.5130(4) -0.2041(3) 0.8905(2) 0.0948(13) Uani 1 1 d . . . . .
C11 C 0.6257(13) -0.3614(10) 0.9473(9) 0.203(8) Uani 1 1 d . . . . .
F13 F 0.5394(14) -0.3617(7) 0.9885(7) 0.333(8) Uani 1 1 d . . . . .
F14 F 0.5957(12) -0.4070(5) 0.9217(6) 0.294(7) Uani 1 1 d . . . . .
F15 F 0.7015(8) -0.3982(5) 0.9870(5) 0.254(5) Uani 1 1 d . . . . .
C12 C 0.6089(7) -0.2536(5) 0.9101(3) 0.0934(19) Uani 1 1 d . . . . .
C13 C 0.7108(6) -0.2257(6) 0.8973(4) 0.099(2) Uani 1 1 d . . . . .
H13B H 0.777618 -0.271499 0.912170 0.119 Uiso 1 1 calc R U . . .
C14 C 0.7156(5) -0.1327(6) 0.8635(3) 0.0834(17) Uani 1 1 d . . . . .
C15 C 0.8314(6) -0.1090(9) 0.8575(5) 0.131(3) Uani 1 1 d . . . . .
F16 F 0.9116(5) -0.1797(6) 0.8565(5) 0.246(5) Uani 1 1 d . . . . .
F17 F 0.8561(6) -0.0810(9) 0.9010(4) 0.264(5) Uani 1 1 d . . . . .
F18 F 0.8419(4) -0.0508(5) 0.8027(3) 0.174(2) Uani 1 1 d . . . . .
O6 O 0.6362(3) -0.0627(3) 0.8381(2) 0.0836(11) Uani 1 1 d . . . . .
O7 O 0.3086(3) -0.0776(3) 0.8533(2) 0.0865(12) Uani 1 1 d . . . . .
C16 C 0.1305(6) -0.0692(7) 0.8939(4) 0.103(2) Uani 1 1 d . . . . .
F19 F 0.0745(5) -0.0512(6) 0.9406(3) 0.204(3) Uani 1 1 d . . . . .
F20 F 0.1430(4) -0.1602(5) 0.9013(4) 0.191(3) Uani 1 1 d . . . . .
F21 F 0.0681(4) -0.0284(4) 0.8409(3) 0.153(2) Uani 1 1 d . . . . .
C17 C 0.2427(5) -0.0399(5) 0.8871(3) 0.0758(15) Uani 1 1 d . . . . .
C18 C 0.2575(5) 0.0266(5) 0.9169(3) 0.0904(19) Uani 1 1 d . . . . .
H18B H 0.200584 0.047757 0.941974 0.109 Uiso 1 1 calc R U . . .
C19 C 0.3528(6) 0.0636(5) 0.9116(3) 0.0838(17) Uani 1 1 d . . . . .
C20 C 0.3575(10) 0.1428(9) 0.9405(5) 0.130(3) Uani 1 1 d . . . . .
F22 F 0.3717(7) 0.2182(5) 0.8958(4) 0.196(3) Uani 1 1 d . . . . .
F23 F 0.4340(6) 0.1216(5) 0.9835(3) 0.197(3) Uani 1 1 d . . . . .
F24 F 0.2609(6) 0.1762(6) 0.9635(4) 0.222(4) Uani 1 1 d . . . . .
O8 O 0.4402(3) 0.0388(3) 0.8842(2) 0.0845(11) Uani 1 1 d . . . . .
Fe2 Fe 0.64799(7) -0.19254(5) 0.64111(4) 0.0615(2) Uani 1 1 d . . . . .
O1S O 0.4404(3) -0.0068(2) 0.74538(17) 0.0659(9) Uani 1 1 d . . . . .
N2S N 0.5163(3) 0.0312(3) 0.7083(2) 0.0613(10) Uani 1 1 d . . . . .
C3S C 0.4926(5) 0.1373(4) 0.6746(3) 0.0717(14) Uani 1 1 d . . . . .
C4S C 0.4472(6) 0.1897(5) 0.7241(4) 0.105(2) Uani 1 1 d . . . . .
H4SA H 0.431588 0.257828 0.703249 0.158 Uiso 1 1 calc R U . . .
H4SB H 0.379351 0.171659 0.740556 0.158 Uiso 1 1 calc R U . . .
H4SC H 0.502147 0.172496 0.759636 0.158 Uiso 1 1 calc R U . . .
C5S C 0.4066(6) 0.1590(5) 0.6193(3) 0.0952(19) Uani 1 1 d . . . . .
H5SA H 0.389292 0.226574 0.596433 0.143 Uiso 1 1 calc R U . . .
H5SB H 0.436412 0.123850 0.589686 0.143 Uiso 1 1 calc R U . . .
H5SC H 0.339537 0.140326 0.636528 0.143 Uiso 1 1 calc R U . . .
C6S C 0.6107(5) 0.1472(4) 0.6528(3) 0.0786(16) Uani 1 1 d . . . . .
C7S C 0.6175(7) 0.2189(4) 0.5858(4) 0.123(3) Uani 1 1 d . . . . .
H7SA H 0.584498 0.282896 0.586806 0.185 Uiso 1 1 calc R U . . .
H7SB H 0.694721 0.214109 0.575302 0.185 Uiso 1 1 calc R U . . .
H7SC H 0.577419 0.204659 0.553324 0.185 Uiso 1 1 calc R U . . .
C8S C 0.6852(7) 0.1610(5) 0.7049(4) 0.118(3) Uani 1 1 d . . . . .
H8SA H 0.657961 0.223991 0.709303 0.177 Uiso 1 1 calc R U . . .
H8SB H 0.682667 0.113536 0.746066 0.177 Uiso 1 1 calc R U . . .
H8SC H 0.761277 0.154167 0.691840 0.177 Uiso 1 1 calc R U . . .
N9S N 0.6621(4) 0.0476(3) 0.6512(2) 0.0687(11) Uani 1 1 d . . . . .
O10S O 0.7515(3) 0.0259(3) 0.6228(2) 0.0925(13) Uani 1 1 d . . . . .
C11S C 0.6075(4) -0.0173(3) 0.6897(2) 0.0584(12) Uani 1 1 d . . . . .
C12S C 0.6441(4) -0.1199(3) 0.7064(2) 0.0608(12) Uani 1 1 d . . . . .
C13S C 0.7555(4) -0.1746(4) 0.7041(3) 0.0711(14) Uani 1 1 d . . . . .
H13C H 0.822243 -0.148644 0.692531 0.085 Uiso 1 1 calc R U . . .
C14S C 0.7527(5) -0.2711(4) 0.7218(3) 0.0774(15) Uani 1 1 d . . . . .
H14B H 0.817081 -0.324437 0.723533 0.093 Uiso 1 1 calc R U . . .
C15S C 0.6401(6) -0.2792(4) 0.7344(3) 0.0802(16) Uani 1 1 d . . . . .
H15B H 0.614124 -0.339009 0.746369 0.096 Uiso 1 1 calc R U . . .
C16S C 0.5728(5) -0.1874(4) 0.7261(3) 0.0663(13) Uani 1 1 d . . . . .
H16B H 0.491763 -0.171460 0.731692 0.080 Uiso 1 1 calc R U . . .
C17B C 0.5771(6) -0.2455(5) 0.5788(3) 0.0863(17) Uani 1 1 d . . . . .
H17B H 0.538107 -0.298037 0.591519 0.104 Uiso 1 1 calc R U . . .
C18S C 0.5270(5) -0.1469(4) 0.5668(3) 0.0865(17) Uani 1 1 d . . . . .
H18C H 0.447206 -0.119441 0.570001 0.104 Uiso 1 1 calc R U . . .
C19B C 0.6107(6) -0.0954(5) 0.5506(3) 0.0862(17) Uani 1 1 d . . . . .
H19B H 0.600578 -0.025611 0.539293 0.103 Uiso 1 1 calc R U . . .
C20B C 0.7131(6) -0.1640(6) 0.5527(3) 0.092(2) Uani 1 1 d . . . . .
H20B H 0.786774 -0.149196 0.543252 0.111 Uiso 1 1 calc R U . . .
C21B C 0.6922(6) -0.2551(5) 0.5695(3) 0.0857(17) Uani 1 1 d . . . . .
H21B H 0.747894 -0.315345 0.574192 0.103 Uiso 1 1 calc R U . . .
C1X C -0.008(3) 0.361(3) 0.9750(16) 0.28(2) Uani 0.5 1 d D . P . .
H1XA H 0.053154 0.391695 0.962400 0.416 Uiso 0.5 1 calc R U P . .
H1XB H -0.036933 0.372606 1.014418 0.416 Uiso 0.5 1 calc R U P . .
H1XC H 0.017861 0.293157 0.982436 0.416 Uiso 0.5 1 calc R U P . .
C2X C -0.097(3) 0.400(2) 0.9234(15) 0.28(2) Uani 0.5 1 d D . P . .
H2XA H -0.066763 0.389177 0.883471 0.332 Uiso 0.5 1 calc R U P . .
H2XB H -0.121589 0.468672 0.915472 0.332 Uiso 0.5 1 calc R U P . .
C3X C -0.193(2) 0.355(2) 0.9400(16) 0.45(5) Uani 0.5 1 d D . P . .
H3XA H -0.189108 0.323135 0.986644 0.546 Uiso 0.5 1 calc R U P . .
H3XB H -0.262255 0.405156 0.929337 0.546 Uiso 0.5 1 calc R U P . .
C4X C -0.196(3) 0.286(2) 0.9047(14) 0.35(4) Uani 0.5 1 d D . P . .
H4XA H -0.135824 0.229237 0.922452 0.414 Uiso 0.5 1 calc R U P . .
H4XB H -0.183237 0.314067 0.859025 0.414 Uiso 0.5 1 calc R U P . .
C5X C -0.307(2) 0.259(3) 0.9106(18) 0.31(3) Uani 0.5 1 d D . P . .
H5XA H -0.327148 0.243883 0.955730 0.370 Uiso 0.5 1 calc R U P . .
H5XB H -0.364491 0.311552 0.884324 0.370 Uiso 0.5 1 calc R U P . .
C6X C -0.297(3) 0.173(2) 0.8878(14) 0.244(18) Uani 0.5 1 d D . P . .
H6XA H -0.367311 0.154851 0.891255 0.366 Uiso 0.5 1 calc R U P . .
H6XB H -0.276854 0.188646 0.843028 0.366 Uiso 0.5 1 calc R U P . .
H6XC H -0.239639 0.121210 0.914189 0.366 Uiso 0.5 1 calc R U P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1R 1.969(4) . ?
Zn1 O2 1.994(4) . ?
Zn1 O3 2.005(4) . ?
Zn1 O4 2.041(4) . ?
Zn1 O1 2.067(4) . ?
O1 C2 1.252(8) . ?
C1 F3 1.177(10) . ?
C1 F2 1.257(10) . ?
C1 F1 1.331(13) . ?
C1 C2 1.512(9) . ?
C2 C3 1.395(9) . ?
C3 C4 1.376(9) . ?
C4 O2 1.253(7) . ?
C4 C5 1.513(10) . ?
C5 F6 1.236(9) . ?
C5 F5 1.272(9) . ?
C5 F4 1.338(9) . ?
O3 C7 1.249(7) . ?
C6 F7 1.209(10) . ?
C6 F8 1.255(15) . ?
C6 F9 1.261(15) . ?
C6 C7 1.524(10) . ?
C7 C8 1.363(8) . ?
C8 C9 1.370(8) . ?
C9 O4 1.244(6) . ?
C9 C10 1.523(9) . ?
C10 F11 1.165(9) . ?
C10 F10 1.249(8) . ?
C10 F12 1.356(12) . ?
Fe1 C16R 2.013(6) . ?
Fe1 C18T 2.027(6) . ?
Fe1 C12R 2.030(5) . ?
Fe1 C21R 2.035(7) . ?
Fe1 C19R 2.036(6) . ?
Fe1 C17R 2.037(6) . ?
Fe1 C13R 2.042(5) . ?
Fe1 C20R 2.048(7) . ?
Fe1 C14R 2.050(6) . ?
Fe1 C15R 2.059(6) . ?
O1R N2R 1.334(5) . ?
N2R C11R 1.320(6) . ?
N2R C3R 1.496(7) . ?
C3R C4R 1.502(10) . ?
C3R C5R 1.532(9) . ?
C3R C6R 1.562(9) . ?
C6R C7R 1.470(12) . ?
C6R N9R 1.497(8) . ?
C6R C8R 1.539(14) . ?
N9R O10R 1.261(6) . ?
N9R C11R 1.376(7) . ?
C11R C12R 1.414(7) . ?
C12R C16R 1.439(7) . ?
C12R C13R 1.451(7) . ?
C13R C14R 1.417(7) . ?
C14R C15R 1.390(8) . ?
C15R C16R 1.424(8) . ?
C17R C21R 1.387(11) . ?
C17R C18T 1.401(10) . ?
C18T C19R 1.380(9) . ?
C19R C20R 1.386(9) . ?
C20R C21R 1.401(11) . ?
Zn2 O1S 1.981(4) . ?
Zn2 O8 1.987(4) . ?
Zn2 O5 2.003(5) . ?
Zn2 O7 2.030(4) . ?
Zn2 O6 2.043(4) . ?
O5 C12 1.241(8) . ?
C11 F14 1.119(17) . ?
C11 F15 1.187(12) . ?
C11 F13 1.366(19) . ?
C11 C12 1.542(13) . ?
C12 C13 1.400(9) . ?
C13 C14 1.381(9) . ?
C14 O6 1.248(8) . ?
C14 C15 1.532(9) . ?
C15 F17 1.201(11) . ?
C15 F18 1.262(10) . ?
C15 F16 1.277(12) . ?
O7 C17 1.233(7) . ?
C16 F19 1.269(9) . ?
C16 F21 1.285(8) . ?
C16 F20 1.300(9) . ?
C16 C17 1.524(8) . ?
C17 C18 1.383(9) . ?
C18 C19 1.389(9) . ?
C19 O8 1.249(7) . ?
C19 C20 1.509(11) . ?
C20 F23 1.246(11) . ?
C20 F22 1.290(11) . ?
C20 F24 1.325(11) . ?
Fe2 C20B 2.013(6) . ?
Fe2 C12S 2.013(5) . ?
Fe2 C13S 2.018(6) . ?
Fe2 C19B 2.037(6) . ?
Fe2 C21B 2.038(6) . ?
Fe2 C17B 2.040(6) . ?
Fe2 C18S 2.043(6) . ?
Fe2 C16S 2.046(5) . ?
Fe2 C14S 2.050(6) . ?
Fe2 C15S 2.052(6) . ?
O1S N2S 1.329(5) . ?
N2S C11S 1.315(6) . ?
N2S C3S 1.500(6) . ?
C3S C5S 1.510(8) . ?
C3S C4S 1.532(8) . ?
C3S C6S 1.537(8) . ?
C6S N9S 1.495(7) . ?
C6S C7S 1.532(9) . ?
C6S C8S 1.545(9) . ?
N9S O10S 1.269(5) . ?
N9S C11S 1.368(6) . ?
C11S C12S 1.435(7) . ?
C12S C13S 1.432(7) . ?
C12S C16S 1.448(6) . ?
C13S C14S 1.389(7) . ?
C14S C15S 1.425(8) . ?
C15S C16S 1.397(7) . ?
C17B C21B 1.400(8) . ?
C17B C18S 1.413(8) . ?
C18S C19B 1.397(8) . ?
C19B C20B 1.423(9) . ?
C20B C21B 1.386(9) . ?
C1X C2X 1.453(19) . ?
C2X C3X 1.473(17) . ?
C3X C4X 1.465(17) . ?
C4X C5X 1.498(18) . ?
C5X C6X 1.484(18) . ?

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
O1R Zn1 O2 113.63(16) . . ?
O1R Zn1 O3 114.46(17) . . ?
O2 Zn1 O3 131.91(17) . . ?
O1R Zn1 O4 96.73(15) . . ?
O2 Zn1 O4 86.30(17) . . ?
O3 Zn1 O4 87.79(15) . . ?
O1R Zn1 O1 96.14(16) . . ?
O2 Zn1 O1 87.99(17) . . ?
O3 Zn1 O1 87.45(16) . . ?
O4 Zn1 O1 167.11(18) . . ?
C2 O1 Zn1 125.0(4) . . ?
F3 C1 F2 114.9(10) . . ?
F3 C1 F1 98.9(11) . . ?
F2 C1 F1 96.1(9) . . ?
F3 C1 C2 117.1(7) . . ?
F2 C1 C2 116.9(9) . . ?
F1 C1 C2 108.4(9) . . ?
O1 C2 C3 129.1(6) . . ?
O1 C2 C1 114.6(7) . . ?
C3 C2 C1 116.3(7) . . ?
C4 C3 C2 121.1(6) . . ?
O2 C4 C3 128.5(6) . . ?
O2 C4 C5 113.0(6) . . ?
C3 C4 C5 118.4(6) . . ?
F6 C5 F5 112.0(9) . . ?
F6 C5 F4 105.2(8) . . ?
F5 C5 F4 99.5(7) . . ?
F6 C5 C4 112.3(7) . . ?
F5 C5 C4 114.2(6) . . ?
F4 C5 C4 112.6(8) . . ?
C4 O2 Zn1 128.1(4) . . ?
C7 O3 Zn1 126.8(4) . . ?
F7 C6 F8 107.1(14) . . ?
F7 C6 F9 109.3(12) . . ?
F8 C6 F9 100.4(10) . . ?
F7 C6 C7 115.4(8) . . ?
F8 C6 C7 112.7(10) . . ?
F9 C6 C7 110.8(12) . . ?
O3 C7 C8 128.6(6) . . ?
O3 C7 C6 113.7(6) . . ?
C8 C7 C6 117.6(6) . . ?
C7 C8 C9 121.8(5) . . ?
O4 C9 C8 128.9(5) . . ?
O4 C9 C10 114.1(5) . . ?
C8 C9 C10 117.0(5) . . ?
F11 C10 F10 111.2(9) . . ?
F11 C10 F12 97.3(9) . . ?
F10 C10 F12 103.2(9) . . ?
F11 C10 C9 118.5(7) . . ?
F10 C10 C9 117.2(7) . . ?
F12 C10 C9 105.8(8) . . ?
C9 O4 Zn1 125.3(4) . . ?
C16R Fe1 C18T 107.9(3) . . ?
C16R Fe1 C12R 41.7(2) . . ?
C18T Fe1 C12R 126.0(3) . . ?
C16R Fe1 C21R 158.1(4) . . ?
C18T Fe1 C21R 67.4(3) . . ?
C12R Fe1 C21R 122.3(3) . . ?
C16R Fe1 C19R 123.9(3) . . ?
C18T Fe1 C19R 39.7(3) . . ?
C12R Fe1 C19R 161.9(3) . . ?
C21R Fe1 C19R 67.2(3) . . ?
C16R Fe1 C17R 122.7(4) . . ?
C18T Fe1 C17R 40.3(3) . . ?
C12R Fe1 C17R 109.4(3) . . ?
C21R Fe1 C17R 39.8(3) . . ?
C19R Fe1 C17R 67.0(3) . . ?
C16R Fe1 C13R 69.8(2) . . ?
C18T Fe1 C13R 163.8(3) . . ?
C12R Fe1 C13R 41.7(2) . . ?
C21R Fe1 C13R 108.3(3) . . ?
C19R Fe1 C13R 154.8(3) . . ?
C17R Fe1 C13R 126.5(3) . . ?
C16R Fe1 C20R 159.8(3) . . ?
C18T Fe1 C20R 66.9(3) . . ?
C12R Fe1 C20R 157.1(3) . . ?
C21R Fe1 C20R 40.1(3) . . ?
C19R Fe1 C20R 39.7(3) . . ?
C17R Fe1 C20R 66.9(3) . . ?
C13R Fe1 C20R 120.8(3) . . ?
C16R Fe1 C14R 68.2(3) . . ?
C18T Fe1 C14R 154.8(3) . . ?
C12R Fe1 C14R 68.7(2) . . ?
C21R Fe1 C14R 125.4(3) . . ?
C19R Fe1 C14R 120.3(3) . . ?
C17R Fe1 C14R 162.6(4) . . ?
C13R Fe1 C14R 40.5(2) . . ?
C20R Fe1 C14R 107.7(3) . . ?
C16R Fe1 C15R 40.9(2) . . ?
C18T Fe1 C15R 121.1(3) . . ?
C12R Fe1 C15R 69.0(2) . . ?
C21R Fe1 C15R 160.2(4) . . ?
C19R Fe1 C15R 107.1(3) . . ?
C17R Fe1 C15R 157.4(4) . . ?
C13R Fe1 C15R 68.3(2) . . ?
C20R Fe1 C15R 123.5(3) . . ?
C14R Fe1 C15R 39.5(2) . . ?
N2R O1R Zn1 117.8(3) . . ?
C11R N2R O1R 124.9(5) . . ?
C11R N2R C3R 114.6(5) . . ?
O1R N2R C3R 120.1(4) . . ?
N2R C3R C4R 105.3(6) . . ?
N2R C3R C5R 109.6(5) . . ?
C4R C3R C5R 109.9(7) . . ?
N2R C3R C6R 101.1(5) . . ?
C4R C3R C6R 113.1(7) . . ?
C5R C3R C6R 116.8(7) . . ?
C7R C6R N9R 111.1(8) . . ?
C7R C6R C8R 111.3(10) . . ?
N9R C6R C8R 104.9(7) . . ?
C7R C6R C3R 116.6(9) . . ?
N9R C6R C3R 100.6(5) . . ?
C8R C6R C3R 111.2(8) . . ?
O10R N9R C11R 124.4(5) . . ?
O10R N9R C6R 122.0(5) . . ?
C11R N9R C6R 113.6(5) . . ?
N2R C11R N9R 106.9(5) . . ?
N2R C11R C12R 127.8(5) . . ?
N9R C11R C12R 125.3(5) . . ?
C11R C12R C16R 127.4(5) . . ?
C11R C12R C13R 125.5(5) . . ?
C16R C12R C13R 106.9(5) . . ?
C11R C12R Fe1 122.5(4) . . ?
C16R C12R Fe1 68.5(3) . . ?
C13R C12R Fe1 69.6(3) . . ?
C14R C13R C12R 106.8(5) . . ?
C14R C13R Fe1 70.0(3) . . ?
C12R C13R Fe1 68.7(3) . . ?
C15R C14R C13R 110.2(6) . . ?
C15R C14R Fe1 70.6(3) . . ?
C13R C14R Fe1 69.4(3) . . ?
C14R C15R C16R 108.1(5) . . ?
C14R C15R Fe1 69.9(3) . . ?
C16R C15R Fe1 67.8(3) . . ?
C15R C16R C12R 108.1(5) . . ?
C15R C16R Fe1 71.3(4) . . ?
C12R C16R Fe1 69.8(3) . . ?
C21R C17R C18T 108.0(7) . . ?
C21R C17R Fe1 70.0(4) . . ?
C18T C17R Fe1 69.4(4) . . ?
C19R C18T C17R 107.8(7) . . ?
C19R C18T Fe1 70.5(4) . . ?
C17R C18T Fe1 70.2(4) . . ?
C18T C19R C20R 108.6(7) . . ?
C18T C19R Fe1 69.8(4) . . ?
C20R C19R Fe1 70.6(4) . . ?
C19R C20R C21R 107.8(7) . . ?
C19R C20R Fe1 69.7(4) . . ?
C21R C20R Fe1 69.4(4) . . ?
C17R C21R C20R 107.8(7) . . ?
C17R C21R Fe1 70.2(4) . . ?
C20R C21R Fe1 70.4(4) . . ?
O1S Zn2 O8 110.25(17) . . ?
O1S Zn2 O5 126.37(17) . . ?
O8 Zn2 O5 123.28(19) . . ?
O1S Zn2 O7 91.68(16) . . ?
O8 Zn2 O7 90.14(17) . . ?
O5 Zn2 O7 85.55(18) . . ?
O1S Zn2 O6 93.99(15) . . ?
O8 Zn2 O6 90.71(17) . . ?
O5 Zn2 O6 88.68(18) . . ?
O7 Zn2 O6 173.59(18) . . ?
C12 O5 Zn2 127.4(4) . . ?
F14 C11 F15 118.3(17) . . ?
F14 C11 F13 94.2(12) . . ?
F15 C11 F13 98.5(17) . . ?
F14 C11 C12 117.3(12) . . ?
F15 C11 C12 118.4(9) . . ?
F13 C11 C12 102.0(15) . . ?
O5 C12 C13 127.4(7) . . ?
O5 C12 C11 119.8(8) . . ?
C13 C12 C11 112.5(8) . . ?
C14 C13 C12 122.3(6) . . ?
O6 C14 C13 128.3(6) . . ?
O6 C14 C15 114.2(7) . . ?
C13 C14 C15 117.5(7) . . ?
F17 C15 F18 110.6(11) . . ?
F17 C15 F16 106.4(9) . . ?
F18 C15 F16 99.3(9) . . ?
F17 C15 C14 113.1(8) . . ?
F18 C15 C14 112.6(7) . . ?
F16 C15 C14 113.8(10) . . ?
C14 O6 Zn2 125.7(4) . . ?
C17 O7 Zn2 124.6(4) . . ?
F19 C16 F21 108.0(7) . . ?
F19 C16 F20 107.3(7) . . ?
F21 C16 F20 103.3(8) . . ?
F19 C16 C17 114.7(7) . . ?
F21 C16 C17 110.9(6) . . ?
F20 C16 C17 111.8(6) . . ?
O7 C17 C18 127.8(5) . . ?
O7 C17 C16 114.6(6) . . ?
C18 C17 C16 117.6(6) . . ?
C17 C18 C19 123.5(6) . . ?
O8 C19 C18 127.2(6) . . ?
O8 C19 C20 112.8(7) . . ?
C18 C19 C20 120.0(7) . . ?
F23 C20 F22 106.8(10) . . ?
F23 C20 F24 108.9(9) . . ?
F22 C20 F24 101.9(10) . . ?
F23 C20 C19 114.5(9) . . ?
F22 C20 C19 110.7(8) . . ?
F24 C20 C19 113.0(9) . . ?
C19 O8 Zn2 125.8(4) . . ?
C20B Fe2 C12S 127.6(3) . . ?
C20B Fe2 C13S 107.8(3) . . ?
C12S Fe2 C13S 41.6(2) . . ?
C20B Fe2 C19B 41.1(3) . . ?
C12S Fe2 C19B 108.2(2) . . ?
C13S Fe2 C19B 120.0(2) . . ?
C20B Fe2 C21B 40.0(3) . . ?
C12S Fe2 C21B 164.4(2) . . ?
C13S Fe2 C21B 125.7(3) . . ?
C19B Fe2 C21B 68.4(3) . . ?
C20B Fe2 C17B 67.4(3) . . ?
C12S Fe2 C17B 154.3(2) . . ?
C13S Fe2 C17B 162.9(2) . . ?
C19B Fe2 C17B 68.0(3) . . ?
C21B Fe2 C17B 40.1(2) . . ?
C20B Fe2 C18S 67.7(3) . . ?
C12S Fe2 C18S 120.1(2) . . ?
C13S Fe2 C18S 154.8(2) . . ?
C19B Fe2 C18S 40.0(2) . . ?
C21B Fe2 C18S 67.9(3) . . ?
C17B Fe2 C18S 40.5(2) . . ?
C20B Fe2 C16S 166.6(3) . . ?
C12S Fe2 C16S 41.79(18) . . ?
C13S Fe2 C16S 69.5(2) . . ?
C19B Fe2 C16S 128.0(3) . . ?
C21B Fe2 C16S 152.2(2) . . ?
C17B Fe2 C16S 119.1(2) . . ?
C18S Fe2 C16S 108.9(3) . . ?
C20B Fe2 C14S 118.9(3) . . ?
C12S Fe2 C14S 68.4(2) . . ?
C13S Fe2 C14S 39.9(2) . . ?
C19B Fe2 C14S 153.7(3) . . ?
C21B Fe2 C14S 107.4(2) . . ?
C17B Fe2 C14S 126.5(2) . . ?
C18S Fe2 C14S 164.5(3) . . ?
C16S Fe2 C14S 68.0(2) . . ?
C20B Fe2 C15S 152.5(3) . . ?
C12S Fe2 C15S 68.7(2) . . ?
C13S Fe2 C15S 68.4(2) . . ?
C19B Fe2 C15S 164.6(3) . . ?
C21B Fe2 C15S 118.6(3) . . ?
C17B Fe2 C15S 107.8(3) . . ?
C18S Fe2 C15S 127.3(3) . . ?
C16S Fe2 C15S 39.9(2) . . ?
C14S Fe2 C15S 40.7(2) . . ?
N2S O1S Zn2 120.8(3) . . ?
C11S N2S O1S 125.6(4) . . ?
C11S N2S C3S 113.5(4) . . ?
O1S N2S C3S 120.2(4) . . ?
N2S C3S C5S 107.1(4) . . ?
N2S C3S C4S 108.5(5) . . ?
C5S C3S C4S 111.2(5) . . ?
N2S C3S C6S 99.9(4) . . ?
C5S C3S C6S 114.5(5) . . ?
C4S C3S C6S 114.6(5) . . ?
N9S C6S C7S 109.4(5) . . ?
N9S C6S C3S 101.0(4) . . ?
C7S C6S C3S 116.7(6) . . ?
N9S C6S C8S 103.7(5) . . ?
C7S C6S C8S 110.7(6) . . ?
C3S C6S C8S 113.9(5) . . ?
O10S N9S C11S 124.8(4) . . ?
O10S N9S C6S 123.6(4) . . ?
C11S N9S C6S 111.3(4) . . ?
N2S C11S N9S 107.7(4) . . ?
N2S C11S C12S 126.5(4) . . ?
N9S C11S C12S 125.7(4) . . ?
C13S C12S C11S 127.1(4) . . ?
C13S C12S C16S 107.0(5) . . ?
C11S C12S C16S 125.8(5) . . ?
C13S C12S Fe2 69.4(3) . . ?
C11S C12S Fe2 123.4(4) . . ?
C16S C12S Fe2 70.4(3) . . ?
C14S C13S C12S 108.2(5) . . ?
C14S C13S Fe2 71.3(3) . . ?
C12S C13S Fe2 69.0(3) . . ?
C13S C14S C15S 108.8(5) . . ?
C13S C14S Fe2 68.8(3) . . ?
C15S C14S Fe2 69.7(3) . . ?
C16S C15S C14S 108.5(5) . . ?
C16S C15S Fe2 69.9(3) . . ?
C14S C15S Fe2 69.6(3) . . ?
C15S C16S C12S 107.5(5) . . ?
C15S C16S Fe2 70.3(3) . . ?
C12S C16S Fe2 67.9(3) . . ?
C21B C17B C18S 108.2(6) . . ?
C21B C17B Fe2 69.8(4) . . ?
C18S C17B Fe2 69.9(4) . . ?
C19B C18S C17B 108.5(6) . . ?
C19B C18S Fe2 69.7(4) . . ?
C17B C18S Fe2 69.7(3) . . ?
C18S C19B C20B 106.5(6) . . ?
C18S C19B Fe2 70.2(3) . . ?
C20B C19B Fe2 68.5(3) . . ?
C21B C20B C19B 109.3(6) . . ?
C21B C20B Fe2 71.0(4) . . ?
C19B C20B Fe2 70.3(3) . . ?
C20B C21B C17B 107.6(6) . . ?
C20B C21B Fe2 69.0(4) . . ?
C17B C21B Fe2 70.0(4) . . ?
C1X C2X C3X 112.0(19) . . ?
C4X C3X C2X 111.6(17) . . ?
C3X C4X C5X 110.4(15) . . ?
C6X C5X C4X 108.5(18) . . ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.076


# start Validation Reply Form
_vrf_PLAT234_z013                
;
PROBLEM: Large Hirshfeld Difference F13 --C11 . 0.28 Ang.
RESPONSE: Possible disordered group
;
_vrf_PLAT250_z013                
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.6 Note
RESPONSE: Crystal is a solvate
;
_vrf_PLAT260_z013                
;
PROBLEM: Large Average Ueq of Residue Including C1X 0.317 Check
RESPONSE: Solvent molecule
;
# 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_023ms
_database_code_depnum_ccdc_archive 'CCDC 2308668'
loop_
_audit_author_name
_audit_author_address
'Gleb Letyagin'
;International Tomography Center SB RAS
Russia
;
_audit_update_record             
;
2023-11-17 deposited with the CCDC.	2023-12-18 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            'C32 H26 Co F18 Fe N2 O7'
_chemical_formula_weight         1007.33

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'
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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3968(19)
_cell_length_b                   11.6830(10)
_cell_length_c                   22.175(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.779(9)
_cell_angle_gamma                90
_cell_volume                     3952.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1454
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      15.53

_exptl_crystal_description       stick
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             2012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.919
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2443
_exptl_absorpt_correction_T_max  0.2843
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39717
_diffrn_reflns_av_unetI/netI     0.2043
_diffrn_reflns_av_R_equivalents  0.1702
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7239
_reflns_number_gt                2278
_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. 
  
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)] 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         7239
_refine_ls_number_parameters     663
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0451
_refine_ls_goodness_of_fit_ref   0.661
_refine_ls_restrained_S_all      0.660
_refine_ls_shift/su_max          0.000
_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 0.74769(5) 0.74517(5) 0.37192(3) 0.05093(19) Uani 1 1 d . . . . .
Fe2 Fe 0.56620(5) 0.60333(6) 0.11316(4) 0.0576(2) Uani 1 1 d . . . . .
O1 O 0.8821(2) 0.7398(3) 0.39257(15) 0.0632(10) Uani 1 1 d . . . . .
C1 C 1.0270(5) 0.6728(10) 0.4032(6) 0.085(3) Uani 1 1 d . . . . .
F1A F 1.0570(7) 0.736(2) 0.3525(6) 0.142(4) Uani 0.5 1 d . . P A 1
F2A F 1.0472(16) 0.736(2) 0.4428(11) 0.128(11) Uani 0.5 1 d . . P A 1
F3A F 1.0749(16) 0.592(2) 0.407(2) 0.190(16) Uani 0.5 1 d . . P A 1
F1B F 1.0481(19) 0.7808(17) 0.4190(19) 0.141(13) Uani 0.5 1 d . . P A 2
F2B F 1.0450(8) 0.621(2) 0.4631(7) 0.127(5) Uani 0.5 1 d . . P A 2
F3B F 1.0761(17) 0.612(3) 0.3766(12) 0.126(11) Uani 0.5 1 d . . P A 2
C2 C 0.9293(4) 0.6553(5) 0.3838(3) 0.0570(15) Uani 1 1 d . . . . .
C3 C 0.9034(4) 0.5500(5) 0.3595(3) 0.0708(18) Uani 1 1 d . . . . .
H3 H 0.945841 0.493704 0.358425 0.085 Uiso 1 1 calc R U . . .
C4 C 0.8181(5) 0.5238(4) 0.3368(2) 0.0545(16) Uani 1 1 d . . . . .
C5 C 0.7947(8) 0.4007(6) 0.3156(5) 0.081(2) Uani 1 1 d . . . . .
F4A F 0.8462(16) 0.3231(19) 0.3408(17) 0.150(13) Uani 0.5 1 d . U P B 1
F5A F 0.7182(12) 0.3670(12) 0.3366(8) 0.107(5) Uani 0.5 1 d . U P B 1
F6A F 0.7749(17) 0.3914(14) 0.2568(8) 0.108(7) Uani 0.5 1 d . U P B 1
F4B F 0.7273(15) 0.3827(15) 0.2862(15) 0.174(11) Uani 0.5 1 d . U P B 2
F5B F 0.8575(14) 0.3661(11) 0.2782(10) 0.137(5) Uani 0.5 1 d . U P B 2
F6B F 0.820(2) 0.3314(19) 0.3562(11) 0.136(10) Uani 0.5 1 d . U P B 2
O2 O 0.7529(2) 0.5881(3) 0.32978(14) 0.0564(10) Uani 1 1 d . . . . .
O3 O 0.7294(2) 0.6590(3) 0.44983(14) 0.0578(10) Uani 1 1 d . . . . .
C6 C 0.6837(7) 0.5000(8) 0.5016(4) 0.078(2) Uani 1 1 d . . . . .
F7A F 0.6996(16) 0.4039(14) 0.4823(9) 0.128(8) Uani 0.5 1 d . U P C 1
F8A F 0.6013(13) 0.4837(13) 0.5253(9) 0.129(6) Uani 0.5 1 d . U P C 1
F9A F 0.732(2) 0.529(3) 0.5468(18) 0.105(10) Uani 0.5 1 d . U P C 1
F7B F 0.7566(11) 0.4332(18) 0.4896(11) 0.126(7) Uani 0.5 1 d . U P C 2
F8B F 0.6276(11) 0.4259(14) 0.5065(7) 0.112(6) Uani 0.5 1 d . U P C 2
F9B F 0.718(3) 0.546(3) 0.5549(17) 0.105(9) Uani 0.5 1 d . U P C 2
C7 C 0.6663(4) 0.5887(5) 0.4509(3) 0.0560(15) Uani 1 1 d . . . . .
C8 C 0.5888(4) 0.5843(5) 0.4127(3) 0.0627(16) Uani 1 1 d . . . . .
H8 H 0.548191 0.528570 0.419654 0.075 Uiso 1 1 calc R U . . .
C9 C 0.5676(4) 0.6585(5) 0.3639(3) 0.0542(16) Uani 1 1 d . . . . .
C10 C 0.4781(5) 0.6451(6) 0.3281(4) 0.083(2) Uani 1 1 d . . . . .
F10 F 0.4626(2) 0.5392(3) 0.30847(18) 0.1275(15) Uani 1 1 d . . . . .
F11 F 0.4643(3) 0.7100(3) 0.27946(19) 0.1304(16) Uani 1 1 d . . . . .
F12 F 0.4152(2) 0.6716(3) 0.36016(18) 0.1259(15) Uani 1 1 d . . . . .
O4 O 0.6142(2) 0.7353(3) 0.34542(14) 0.0593(10) Uani 1 1 d . . . . .
O5 O 0.7444(2) 0.8967(3) 0.41958(14) 0.0538(9) Uani 1 1 d . . . . .
C11 C 0.7563(4) 1.0932(5) 0.4451(3) 0.0638(17) Uani 1 1 d . . . . .
F13 F 0.6967(2) 1.1700(3) 0.42474(15) 0.0957(12) Uani 1 1 d . . . . .
F14 F 0.8312(2) 1.1470(3) 0.45435(15) 0.0954(12) Uani 1 1 d . . . . .
F15 F 0.7378(2) 1.0588(2) 0.49780(16) 0.1042(13) Uani 1 1 d . . . . .
C12 C 0.7585(3) 0.9943(5) 0.3993(3) 0.0479(15) Uani 1 1 d . . . . .
C13 C 0.7746(3) 1.0244(4) 0.3419(3) 0.0596(16) Uani 1 1 d . . . . .
H13 H 0.784289 1.101265 0.334313 0.072 Uiso 1 1 calc R U . . .
C14 C 0.7772(3) 0.9477(5) 0.2950(3) 0.0501(14) Uani 1 1 d . . . . .
C15 C 0.8009(8) 0.9939(8) 0.2351(4) 0.073(2) Uani 1 1 d . . . . .
F16A F 0.8772(17) 0.9535(17) 0.2215(12) 0.118(9) Uani 0.5 1 d . . P D 1
F17A F 0.8161(16) 1.101(2) 0.2359(13) 0.092(7) Uani 0.5 1 d . . P D 1
F18A F 0.7470(16) 0.963(2) 0.1869(9) 0.146(12) Uani 0.5 1 d . . P D 1
F16B F 0.7738(16) 1.106(3) 0.2247(14) 0.122(10) Uani 0.5 1 d . . P D 2
F17B F 0.756(2) 0.9446(18) 0.1891(10) 0.113(10) Uani 0.5 1 d . . P D 2
F18B F 0.8828(17) 0.984(3) 0.2355(13) 0.173(13) Uani 0.5 1 d . . P D 2
O6 O 0.7648(2) 0.8411(3) 0.29531(14) 0.0555(10) Uani 1 1 d . . . . .
O1R O 0.7792(3) 0.6606(3) 0.21063(19) 0.0919(13) Uani 1 1 d . U . . .
H1RA H 0.767475 0.716724 0.230201 0.138 Uiso 1 1 calc R U . . .
N2R N 0.8081(3) 0.6956(3) 0.1579(2) 0.0538(12) Uani 1 1 d . U . . .
C3R C 0.8943(3) 0.6469(5) 0.1462(3) 0.0570(15) Uani 1 1 d . . . . .
C4R C 0.8903(4) 0.5170(4) 0.1530(3) 0.098(2) Uani 1 1 d . . . . .
H4RA H 0.842399 0.487355 0.125117 0.147 Uiso 1 1 calc R U . . .
H4RB H 0.881675 0.498200 0.193885 0.147 Uiso 1 1 calc R U . . .
H4RC H 0.944198 0.483849 0.144169 0.147 Uiso 1 1 calc R U . . .
C5R C 0.9678(3) 0.6961(5) 0.1915(2) 0.098(2) Uani 1 1 d . . . . .
H5RA H 1.023305 0.678410 0.178472 0.146 Uiso 1 1 calc R U . . .
H5RB H 0.965423 0.663308 0.230901 0.146 Uiso 1 1 calc R U . . .
H5RC H 0.961243 0.777660 0.193632 0.146 Uiso 1 1 calc R U . . .
C6R C 0.8911(4) 0.6881(5) 0.0803(3) 0.0576(15) Uani 1 1 d . . . . .
C7R C 0.9350(3) 0.6094(4) 0.0392(2) 0.0848(19) Uani 1 1 d . . . . .
H7RA H 0.926895 0.639189 -0.001529 0.127 Uiso 1 1 calc R U . . .
H7RB H 0.909387 0.534509 0.039383 0.127 Uiso 1 1 calc R U . . .
H7RC H 0.996539 0.604647 0.053710 0.127 Uiso 1 1 calc R U . . .
C8R C 0.9222(3) 0.8125(4) 0.0747(2) 0.0783(18) Uani 1 1 d . . . . .
H8RA H 0.908144 0.837658 0.033266 0.117 Uiso 1 1 calc R U . . .
H8RB H 0.984443 0.816557 0.086469 0.117 Uiso 1 1 calc R U . . .
H8RC H 0.893326 0.860953 0.100744 0.117 Uiso 1 1 calc R U . . .
N9R N 0.7945(3) 0.6911(3) 0.06126(19) 0.0577(12) Uani 1 1 d . . . . .
H9R H 0.770315 0.686721 0.024026 0.069 Uiso 1 1 calc R U . . .
C10R C 0.7502(4) 0.7012(4) 0.1078(3) 0.0485(15) Uani 1 1 d . . . . .
C11R C 0.6575(3) 0.7220(4) 0.1040(3) 0.0487(14) Uani 1 1 d . . . . .
C12R C 0.5988(4) 0.7122(4) 0.0485(3) 0.0631(16) Uani 1 1 d . . . . .
H12R H 0.613598 0.691897 0.010606 0.076 Uiso 1 1 calc R U . . .
C13R C 0.5149(4) 0.7389(4) 0.0618(3) 0.0776(18) Uani 1 1 d . . . . .
H13R H 0.463837 0.738926 0.034078 0.093 Uiso 1 1 calc R U . . .
C14R C 0.5205(4) 0.7655(4) 0.1239(3) 0.0795(19) Uani 1 1 d . . . . .
H14R H 0.473578 0.786847 0.143843 0.095 Uiso 1 1 calc R U . . .
C15R C 0.6087(4) 0.7548(4) 0.1517(3) 0.0671(16) Uani 1 1 d . . . . .
H15R H 0.630354 0.766701 0.192440 0.081 Uiso 1 1 calc R U . . .
C16R C 0.6257(4) 0.4519(4) 0.1367(4) 0.083(2) Uani 1 1 d . . . . .
H16R H 0.685707 0.437853 0.141589 0.099 Uiso 1 1 calc R U . . .
C17R C 0.5678(5) 0.4403(4) 0.0815(3) 0.0788(19) Uani 1 1 d . . . . .
H17R H 0.583034 0.418595 0.043957 0.095 Uiso 1 1 calc R U . . .
C18R C 0.4831(4) 0.4679(4) 0.0940(3) 0.0743(18) Uani 1 1 d . . . . .
H18R H 0.432089 0.467174 0.066232 0.089 Uiso 1 1 calc R U . . .
C19R C 0.4895(5) 0.4964(4) 0.1554(3) 0.0770(19) Uani 1 1 d . . . . .
H19R H 0.442718 0.517769 0.175482 0.092 Uiso 1 1 calc R U . . .
C20R C 0.5773(5) 0.4880(5) 0.1826(3) 0.083(2) Uani 1 1 d . . . . .
H20R H 0.599010 0.503259 0.223006 0.100 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.052(3) . ?
Co1 O1 2.059(3) . ?
Co1 O4 2.063(3) . ?
Co1 O5 2.066(3) . ?
Co1 O2 2.066(3) . ?
Co1 O6 2.081(3) . ?
Fe2 C11R 2.004(5) . ?
Fe2 C16R 2.028(5) . ?
Fe2 C12R 2.030(5) . ?
Fe2 C17R 2.031(5) . ?
Fe2 C19R 2.034(5) . ?
Fe2 C15R 2.035(5) . ?
Fe2 C20R 2.036(6) . ?
Fe2 C18R 2.043(5) . ?
Fe2 C13R 2.046(5) . ?
Fe2 C14R 2.046(5) . ?
O1 C2 1.256(5) . ?
C1 F2A 1.16(2) . ?
C1 F3A 1.19(2) . ?
C1 F3B 1.24(2) . ?
C1 F1B 1.34(3) . ?
C1 F2B 1.449(17) . ?
C1 F1A 1.471(14) . ?
C1 C2 1.522(8) . ?
C2 C3 1.381(6) . ?
C3 C4 1.375(7) . ?
C4 O2 1.247(6) . ?
C4 C5 1.540(8) . ?
C5 F4B 1.168(16) . ?
C5 F6B 1.23(2) . ?
C5 F4A 1.28(3) . ?
C5 F6A 1.30(2) . ?
C5 F5A 1.382(17) . ?
C5 F5B 1.416(16) . ?
O3 C7 1.275(6) . ?
C6 F9A 1.21(4) . ?
C6 F7A 1.237(19) . ?
C6 F8B 1.237(16) . ?
C6 F9B 1.34(4) . ?
C6 F7B 1.42(2) . ?
C6 F8A 1.450(19) . ?
C6 C7 1.526(8) . ?
C7 C8 1.368(7) . ?
C8 C9 1.390(7) . ?
C9 O4 1.253(5) . ?
C9 C10 1.502(8) . ?
C10 F11 1.312(7) . ?
C10 F12 1.313(6) . ?
C10 F10 1.323(6) . ?
O5 C12 1.255(5) . ?
C11 F15 1.302(5) . ?
C11 F14 1.305(6) . ?
C11 F13 1.319(6) . ?
C11 C12 1.542(6) . ?
C12 C13 1.375(6) . ?
C13 C14 1.378(6) . ?
C14 O6 1.261(5) . ?
C14 C15 1.522(7) . ?
C15 F18B 1.27(3) . ?
C15 F17A 1.27(3) . ?
C15 F17B 1.28(2) . ?
C15 F18A 1.31(2) . ?
C15 F16A 1.34(2) . ?
C15 F16B 1.39(3) . ?
O1R N2R 1.368(4) . ?
N2R C10R 1.328(6) . ?
N2R C3R 1.499(6) . ?
C3R C5R 1.521(6) . ?
C3R C4R 1.527(6) . ?
C3R C6R 1.533(7) . ?
C6R N9R 1.491(6) . ?
C6R C7R 1.516(6) . ?
C6R C8R 1.541(6) . ?
N9R C10R 1.317(5) . ?
C10R C11R 1.439(6) . ?
C11R C12R 1.430(6) . ?
C11R C15R 1.430(6) . ?
C12R C13R 1.399(6) . ?
C13R C14R 1.404(7) . ?
C14R C15R 1.419(6) . ?
C16R C20R 1.407(7) . ?
C16R C17R 1.419(7) . ?
C17R C18R 1.406(7) . ?
C18R C19R 1.394(7) . ?
C19R C20R 1.407(7) . ?

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 92.66(14) . . ?
O3 Co1 O4 88.12(13) . . ?
O1 Co1 O4 173.83(13) . . ?
O3 Co1 O5 88.52(13) . . ?
O1 Co1 O5 90.31(13) . . ?
O4 Co1 O5 95.83(12) . . ?
O3 Co1 O2 87.87(13) . . ?
O1 Co1 O2 88.55(14) . . ?
O4 Co1 O2 85.37(13) . . ?
O5 Co1 O2 176.15(14) . . ?
O3 Co1 O6 176.80(13) . . ?
O1 Co1 O6 87.91(13) . . ?
O4 Co1 O6 91.65(13) . . ?
O5 Co1 O6 88.33(13) . . ?
O2 Co1 O6 95.30(13) . . ?
C11R Fe2 C16R 109.3(2) . . ?
C11R Fe2 C12R 41.51(18) . . ?
C16R Fe2 C12R 125.6(3) . . ?
C11R Fe2 C17R 124.9(3) . . ?
C16R Fe2 C17R 40.9(2) . . ?
C12R Fe2 C17R 109.1(2) . . ?
C11R Fe2 C19R 158.6(3) . . ?
C16R Fe2 C19R 67.4(2) . . ?
C12R Fe2 C19R 157.7(3) . . ?
C17R Fe2 C19R 67.6(2) . . ?
C11R Fe2 C15R 41.48(17) . . ?
C16R Fe2 C15R 122.9(3) . . ?
C12R Fe2 C15R 69.9(2) . . ?
C17R Fe2 C15R 160.5(3) . . ?
C19R Fe2 C15R 121.0(2) . . ?
C11R Fe2 C20R 123.1(3) . . ?
C16R Fe2 C20R 40.5(2) . . ?
C12R Fe2 C20R 161.0(3) . . ?
C17R Fe2 C20R 68.7(2) . . ?
C19R Fe2 C20R 40.5(2) . . ?
C15R Fe2 C20R 105.6(2) . . ?
C11R Fe2 C18R 160.5(3) . . ?
C16R Fe2 C18R 68.0(2) . . ?
C12R Fe2 C18R 123.1(3) . . ?
C17R Fe2 C18R 40.38(19) . . ?
C19R Fe2 C18R 39.98(19) . . ?
C15R Fe2 C18R 156.6(2) . . ?
C20R Fe2 C18R 68.3(2) . . ?
C11R Fe2 C13R 68.4(2) . . ?
C16R Fe2 C13R 161.0(3) . . ?
C12R Fe2 C13R 40.14(18) . . ?
C17R Fe2 C13R 123.7(3) . . ?
C19R Fe2 C13R 121.8(3) . . ?
C15R Fe2 C13R 68.8(2) . . ?
C20R Fe2 C13R 156.9(3) . . ?
C18R Fe2 C13R 107.4(2) . . ?
C11R Fe2 C14R 68.2(2) . . ?
C16R Fe2 C14R 158.2(3) . . ?
C12R Fe2 C14R 67.9(2) . . ?
C17R Fe2 C14R 158.3(3) . . ?
C19R Fe2 C14R 106.5(2) . . ?
C15R Fe2 C14R 40.70(18) . . ?
C20R Fe2 C14R 121.3(3) . . ?
C18R Fe2 C14R 121.7(3) . . ?
C13R Fe2 C14R 40.13(19) . . ?
C2 O1 Co1 125.0(4) . . ?
F2A C1 F3A 110(2) . . ?
F3B C1 F1B 122(2) . . ?
F3B C1 F2B 98.3(17) . . ?
F1B C1 F2B 98.2(18) . . ?
F2A C1 F1A 100.3(15) . . ?
F3A C1 F1A 101(2) . . ?
F2A C1 C2 117.0(14) . . ?
F3A C1 C2 119.5(15) . . ?
F3B C1 C2 115.5(17) . . ?
F1B C1 C2 113.3(16) . . ?
F2B C1 C2 105.2(9) . . ?
F1A C1 C2 104.6(8) . . ?
O1 C2 C3 128.2(6) . . ?
O1 C2 C1 114.9(7) . . ?
C3 C2 C1 116.9(7) . . ?
C4 C3 C2 123.5(6) . . ?
O2 C4 C3 128.7(5) . . ?
O2 C4 C5 111.9(7) . . ?
C3 C4 C5 119.5(7) . . ?
F4B C5 F6B 117(2) . . ?
F4A C5 F6A 115.1(18) . . ?
F4A C5 F5A 99.1(17) . . ?
F6A C5 F5A 102.6(15) . . ?
F4B C5 F5B 104.2(17) . . ?
F6B C5 F5B 93.8(17) . . ?
F4B C5 C4 119.5(11) . . ?
F6B C5 C4 110.6(14) . . ?
F4A C5 C4 114.9(15) . . ?
F6A C5 C4 113.4(10) . . ?
F5A C5 C4 109.8(9) . . ?
F5B C5 C4 107.2(9) . . ?
C4 O2 Co1 123.9(4) . . ?
C7 O3 Co1 121.6(3) . . ?
F9A C6 F7A 114(3) . . ?
F8B C6 F9B 113.5(19) . . ?
F8B C6 F7B 102.1(13) . . ?
F9B C6 F7B 99(2) . . ?
F9A C6 F8A 102(2) . . ?
F7A C6 F8A 103.3(15) . . ?
F9A C6 C7 116.6(17) . . ?
F7A C6 C7 112.7(11) . . ?
F8B C6 C7 118.9(11) . . ?
F9B C6 C7 112.6(18) . . ?
F7B C6 C7 107.5(11) . . ?
F8A C6 C7 106.3(10) . . ?
O3 C7 C8 128.0(5) . . ?
O3 C7 C6 113.1(6) . . ?
C8 C7 C6 118.9(7) . . ?
C7 C8 C9 123.5(5) . . ?
O4 C9 C8 128.1(6) . . ?
O4 C9 C10 115.3(6) . . ?
C8 C9 C10 116.7(6) . . ?
F11 C10 F12 105.1(6) . . ?
F11 C10 F10 105.5(6) . . ?
F12 C10 F10 106.5(6) . . ?
F11 C10 C9 114.2(6) . . ?
F12 C10 C9 112.4(6) . . ?
F10 C10 C9 112.5(6) . . ?
C9 O4 Co1 122.7(4) . . ?
C12 O5 Co1 125.3(3) . . ?
F15 C11 F14 107.7(6) . . ?
F15 C11 F13 107.0(5) . . ?
F14 C11 F13 106.6(5) . . ?
F15 C11 C12 112.7(5) . . ?
F14 C11 C12 111.5(5) . . ?
F13 C11 C12 111.1(5) . . ?
O5 C12 C13 128.7(5) . . ?
O5 C12 C11 115.1(5) . . ?
C13 C12 C11 116.2(5) . . ?
C12 C13 C14 124.1(5) . . ?
O6 C14 C13 128.2(5) . . ?
O6 C14 C15 114.1(6) . . ?
C13 C14 C15 117.6(6) . . ?
F18B C15 F17B 113(2) . . ?
F17A C15 F18A 111.9(17) . . ?
F17A C15 F16A 100.6(17) . . ?
F18A C15 F16A 101(2) . . ?
F18B C15 F16B 111.3(18) . . ?
F17B C15 F16B 100.1(19) . . ?
F18B C15 C14 108.6(16) . . ?
F17A C15 C14 113.6(15) . . ?
F17B C15 C14 111.7(12) . . ?
F18A C15 C14 114.6(12) . . ?
F16A C15 C14 113.2(11) . . ?
F16B C15 C14 112.2(16) . . ?
C14 O6 Co1 124.9(3) . . ?
C10R N2R O1R 118.1(5) . . ?
C10R N2R C3R 112.5(5) . . ?
O1R N2R C3R 115.6(4) . . ?
N2R C3R C5R 109.9(5) . . ?
N2R C3R C4R 108.1(4) . . ?
C5R C3R C4R 110.3(5) . . ?
N2R C3R C6R 97.6(4) . . ?
C5R C3R C6R 115.8(5) . . ?
C4R C3R C6R 114.1(5) . . ?
N9R C6R C7R 110.7(4) . . ?
N9R C6R C3R 100.3(4) . . ?
C7R C6R C3R 115.0(5) . . ?
N9R C6R C8R 105.3(4) . . ?
C7R C6R C8R 110.8(4) . . ?
C3R C6R C8R 113.7(5) . . ?
C10R N9R C6R 112.5(5) . . ?
N9R C10R N2R 107.0(5) . . ?
N9R C10R C11R 125.6(5) . . ?
N2R C10R C11R 127.3(5) . . ?
C12R C11R C15R 108.9(5) . . ?
C12R C11R C10R 123.0(5) . . ?
C15R C11R C10R 128.1(5) . . ?
C12R C11R Fe2 70.2(3) . . ?
C15R C11R Fe2 70.4(3) . . ?
C10R C11R Fe2 125.5(3) . . ?
C13R C12R C11R 107.1(5) . . ?
C13R C12R Fe2 70.5(3) . . ?
C11R C12R Fe2 68.3(3) . . ?
C12R C13R C14R 108.7(6) . . ?
C12R C13R Fe2 69.3(3) . . ?
C14R C13R Fe2 70.0(3) . . ?
C13R C14R C15R 109.5(5) . . ?
C13R C14R Fe2 69.9(3) . . ?
C15R C14R Fe2 69.2(3) . . ?
C14R C15R C11R 105.7(5) . . ?
C14R C15R Fe2 70.1(3) . . ?
C11R C15R Fe2 68.1(3) . . ?
C20R C16R C17R 108.7(6) . . ?
C20R C16R Fe2 70.1(3) . . ?
C17R C16R Fe2 69.6(3) . . ?
C18R C17R C16R 107.4(6) . . ?
C18R C17R Fe2 70.3(3) . . ?
C16R C17R Fe2 69.4(3) . . ?
C19R C18R C17R 107.6(6) . . ?
C19R C18R Fe2 69.6(3) . . ?
C17R C18R Fe2 69.3(3) . . ?
C18R C19R C20R 109.8(6) . . ?
C18R C19R Fe2 70.4(3) . . ?
C20R C19R Fe2 69.9(3) . . ?
C16R C20R C19R 106.5(6) . . ?
C16R C20R Fe2 69.4(3) . . ?
C19R C20R Fe2 69.7(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1R H1RA O6 0.82 2.05 2.852(5) 164.8 . yes
N9R H9R O3 0.86 2.46 3.084(5) 129.5 4_575 yes
N9R H9R O5 0.86 2.49 3.295(5) 155.3 4_575 yes

_refine_diff_density_max         0.219
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.053


# start Validation Reply Form
_vrf_PLAT026_023ms               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 31% Check
RESPONSE: Weak diffracting crystal
;
_vrf_PLAT230_023ms               
;
PROBLEM: Hirshfeld Test Diff for O1R --N2R . 12.7 s.u.
RESPONSE: Librations
;
# 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_2231s
_database_code_depnum_ccdc_archive 'CCDC 2298181'
loop_
_audit_author_name
_audit_author_address
'Galina Romanenko'
;International Tomography Center
Russia
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2023-12-18 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            'C27 H23 F12 Fe N2 O6 Zn'
_chemical_formula_weight         820.69

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.3105(6)
_cell_length_b                   15.4830(8)
_cell_length_c                   19.1434(10)
_cell_angle_alpha                75.379(3)
_cell_angle_beta                 87.408(3)
_cell_angle_gamma                69.457(3)
_cell_volume                     3302.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      22.06

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.275
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3333
_exptl_absorpt_correction_T_max  0.5547
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56995
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.452
_diffrn_reflns_theta_max         28.723
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16786
_reflns_number_gt                7403
_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. 
  
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0478P)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         16786
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_restrained_S_all      0.823
_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
Zn1 Zn 0.32403(3) 0.42988(2) 0.88827(2) 0.05649(11) Uani 1 1 d . . . . .
O1 O 0.37012(18) 0.32591(15) 0.97877(11) 0.0694(6) Uani 1 1 d . . . . .
C1 C 0.3757(7) 0.2075(5) 1.0814(3) 0.1103(18) Uani 1 1 d . . . . .
F1 F 0.3138(15) 0.1582(10) 1.1191(10) 0.145(4) Uani 0.5 1 d . . P A 1
F2 F 0.402(2) 0.2425(16) 1.1289(9) 0.145(8) Uani 0.5 1 d . . P A 1
F3 F 0.4692(10) 0.1435(10) 1.0585(8) 0.154(7) Uani 0.5 1 d . . P A 1
F1A F 0.407(3) 0.1350(10) 1.0709(10) 0.248(13) Uani 0.5 1 d . . P A 2
F2A F 0.304(2) 0.199(2) 1.1333(11) 0.327(13) Uani 0.5 1 d . . P A 2
F3A F 0.4494(19) 0.2262(13) 1.1113(10) 0.155(8) Uani 0.5 1 d . . P A 2
C2 C 0.3060(4) 0.2890(3) 1.01781(19) 0.0754(10) Uani 1 1 d . . . . .
C3 C 0.1877(4) 0.3115(3) 1.0080(2) 0.0890(12) Uani 1 1 d . . . . .
H3A H 0.150853 0.278096 1.042015 0.107 Uiso 1 1 calc R U . . .
C4 C 0.1221(3) 0.3803(3) 0.9510(2) 0.0766(10) Uani 1 1 d . . . . .
C5 C -0.0085(4) 0.3977(6) 0.9461(4) 0.1141(18) Uani 1 1 d . . . . .
F4 F -0.0507(11) 0.3920(13) 1.0059(7) 0.167(6) Uani 0.5 1 d . . P B 1
F5 F -0.0675(6) 0.5025(7) 0.9161(5) 0.132(3) Uani 0.5 1 d . . P B 1
F6 F -0.0357(9) 0.3619(13) 0.9065(11) 0.187(8) Uani 0.5 1 d . . P B 1
F4A F -0.0703(9) 0.4487(13) 0.9782(10) 0.167(8) Uani 0.5 1 d . . P B 2
F5A F -0.0443(10) 0.4034(9) 0.8806(5) 0.122(5) Uani 0.5 1 d . . P B 2
F6A F -0.0210(7) 0.3033(8) 0.9797(6) 0.160(4) Uani 0.5 1 d . . P B 2
O2 O 0.15513(16) 0.43182(16) 0.89984(13) 0.0677(6) Uani 1 1 d . . . . .
O3 O 0.48841(16) 0.43385(15) 0.88488(12) 0.0684(6) Uani 1 1 d . . . . .
C6 C 0.6447(4) 0.4851(4) 0.8893(3) 0.0905(14) Uani 1 1 d . . . . .
F7 F 0.6627(11) 0.5477(12) 0.8281(9) 0.226(8) Uani 0.5 1 d . . P C 1
F8 F 0.6729(10) 0.5097(10) 0.9436(6) 0.123(5) Uani 0.5 1 d . . P C 1
F9 F 0.7057(10) 0.4089(11) 0.8888(13) 0.201(9) Uani 0.5 1 d . . P C 1
F7A F 0.6782(10) 0.5427(10) 0.9124(9) 0.147(7) Uani 0.5 1 d . . P C 2
F8A F 0.7036(10) 0.3922(8) 0.9267(6) 0.119(5) Uani 0.5 1 d . . P C 2
F9A F 0.6836(8) 0.4848(7) 0.8277(6) 0.103(3) Uani 0.5 1 d . . P C 2
C7 C 0.5128(3) 0.5042(3) 0.88856(16) 0.0620(8) Uani 1 1 d . . . . .
C8 C 0.4396(3) 0.5930(2) 0.89060(18) 0.0748(10) Uani 1 1 d . . . . .
H8A H 0.471631 0.637585 0.895364 0.090 Uiso 1 1 calc R U . . .
C9 C 0.3208(3) 0.6198(2) 0.88594(16) 0.0598(8) Uani 1 1 d . . . . .
C10 C 0.2486(4) 0.7235(3) 0.8831(3) 0.0835(11) Uani 1 1 d . . . . .
F10 F 0.188(2) 0.7600(11) 0.8229(10) 0.182(7) Uani 0.5 1 d . . P D 1
F11 F 0.1800(14) 0.7319(6) 0.9325(8) 0.122(4) Uani 0.5 1 d . . P D 1
F12 F 0.3120(8) 0.7736(6) 0.8881(15) 0.159(6) Uani 0.5 1 d . . P D 1
F10A F 0.256(2) 0.7820(6) 0.8274(8) 0.146(6) Uani 0.5 1 d . . P D 2
F11A F 0.1370(12) 0.7401(7) 0.8819(16) 0.159(5) Uani 0.5 1 d . . P D 2
F12A F 0.266(3) 0.7472(12) 0.9398(12) 0.256(11) Uani 0.5 1 d . . P D 2
O4 O 0.26204(17) 0.56947(14) 0.88241(11) 0.0659(6) Uani 1 1 d . . . . .
Fe1 Fe 0.29032(4) 0.11882(3) 0.80860(2) 0.05434(12) Uani 1 1 d . . . . .
O1R O 0.34173(15) 0.38976(13) 0.79644(10) 0.0571(5) Uani 1 1 d . . . . .
N2R N 0.24634(19) 0.39892(15) 0.76159(12) 0.0493(6) Uani 1 1 d . . . . .
C3R C 0.2022(3) 0.4742(2) 0.69345(16) 0.0572(8) Uani 1 1 d . . . . .
C4R C 0.2117(3) 0.5672(2) 0.7012(2) 0.0903(12) Uani 1 1 d . . . . .
H4RA H 0.183240 0.615884 0.657181 0.135 Uiso 1 1 calc R U . . .
H4RB H 0.166352 0.586425 0.740376 0.135 Uiso 1 1 calc R U . . .
H4RC H 0.291491 0.557658 0.710861 0.135 Uiso 1 1 calc R U . . .
C5R C 0.2810(3) 0.4378(3) 0.63468(18) 0.0879(11) Uani 1 1 d . . . . .
H5RA H 0.256571 0.483762 0.588994 0.132 Uiso 1 1 calc R U . . .
H5RB H 0.359891 0.428387 0.646722 0.132 Uiso 1 1 calc R U . . .
H5RC H 0.275777 0.378398 0.631610 0.132 Uiso 1 1 calc R U . . .
C6R C 0.0776(3) 0.4742(2) 0.68699(17) 0.0619(8) Uani 1 1 d . . . . .
C7R C -0.0100(3) 0.5389(2) 0.7271(2) 0.0908(11) Uani 1 1 d . . . . .
H7RA H -0.024420 0.604316 0.702168 0.136 Uiso 1 1 calc R U . . .
H7RB H -0.081285 0.526405 0.729177 0.136 Uiso 1 1 calc R U . . .
H7RC H 0.020367 0.526993 0.775299 0.136 Uiso 1 1 calc R U . . .
C8R C 0.0308(3) 0.4905(2) 0.61077(18) 0.0882(11) Uani 1 1 d . . . . .
H8RA H 0.019420 0.554696 0.584108 0.132 Uiso 1 1 calc R U . . .
H8RB H 0.085352 0.446782 0.587124 0.132 Uiso 1 1 calc R U . . .
H8RC H -0.041930 0.480206 0.612958 0.132 Uiso 1 1 calc R U . . .
N9R N 0.0955(2) 0.37416(16) 0.72880(13) 0.0564(6) Uani 1 1 d . . . . .
O10R O 0.02268(18) 0.33428(15) 0.72604(12) 0.0791(7) Uani 1 1 d . . . . .
C11R C 0.1917(2) 0.33672(19) 0.77603(15) 0.0471(7) Uani 1 1 d . . . . .
C12R C 0.2242(2) 0.24902(19) 0.83014(15) 0.0500(7) Uani 1 1 d . . . . .
C13R C 0.1513(3) 0.1932(2) 0.85687(16) 0.0638(8) Uani 1 1 d . . . . .
H13A H 0.069316 0.210295 0.843096 0.077 Uiso 1 1 calc R U . . .
C14R C 0.2200(4) 0.1107(2) 0.90776(18) 0.0776(10) Uani 1 1 d . . . . .
H14A H 0.193978 0.059162 0.934446 0.093 Uiso 1 1 calc R U . . .
C15R C 0.3320(4) 0.1128(2) 0.91291(17) 0.0804(10) Uani 1 1 d . . . . .
H15A H 0.396918 0.062786 0.943516 0.096 Uiso 1 1 calc R U . . .
C16R C 0.3376(3) 0.1966(2) 0.86500(16) 0.0608(8) Uani 1 1 d . . . . .
H16A H 0.405775 0.215983 0.857398 0.073 Uiso 1 1 calc R U . . .
C17R C 0.2424(5) 0.0439(5) 0.7511(4) 0.1192(18) Uani 1 1 d . . . . .
H17A H 0.171711 0.027878 0.755475 0.143 Uiso 1 1 calc R U . . .
C18R C 0.3493(6) -0.0102(3) 0.7871(2) 0.1107(16) Uani 1 1 d . . . . .
H18A H 0.367043 -0.071466 0.823046 0.133 Uiso 1 1 calc R U . . .
C19R C 0.4254(4) 0.0354(4) 0.7643(3) 0.1071(15) Uani 1 1 d . . . . .
H19A H 0.507162 0.012611 0.780767 0.129 Uiso 1 1 calc R U . . .
C20R C 0.3701(5) 0.1162(4) 0.7141(2) 0.0939(12) Uani 1 1 d . . . . .
H20A H 0.405067 0.162449 0.688379 0.113 Uiso 1 1 calc R U . . .
C21R C 0.2585(5) 0.1238(4) 0.7047(2) 0.1011(14) Uani 1 1 d . . . . .
H21A H 0.199602 0.175626 0.670864 0.121 Uiso 1 1 calc R U . . .
Zn2 Zn 0.38553(3) 0.76684(2) 0.44502(2) 0.05251(10) Uani 1 1 d . . . . .
O5 O 0.55661(15) 0.74240(14) 0.46359(10) 0.0571(5) Uani 1 1 d . . . . .
C11 C 0.7305(3) 0.7261(3) 0.5167(2) 0.0757(10) Uani 1 1 d . . . . .
F13 F 0.7488(2) 0.8019(2) 0.47390(15) 0.1458(11) Uani 1 1 d . . . . .
F14 F 0.7859(10) 0.6394(7) 0.5077(7) 0.103(3) Uani 0.5 1 d . . P E 1
F14A F 0.7794(9) 0.6788(9) 0.4754(8) 0.170(6) Uani 0.5 1 d . . P E 2
F15 F 0.78088(16) 0.71895(17) 0.57775(12) 0.1122(8) Uani 1 1 d . . . . .
C12 C 0.6000(2) 0.74795(19) 0.51925(17) 0.0522(7) Uani 1 1 d . . . . .
C13 C 0.5470(3) 0.7668(2) 0.58092(17) 0.0651(9) Uani 1 1 d . . . . .
H13B H 0.591056 0.769435 0.618003 0.078 Uiso 1 1 calc R U . . .
C14 C 0.4311(3) 0.7818(2) 0.58990(18) 0.0679(9) Uani 1 1 d . . . . .
C15 C 0.3831(5) 0.7943(6) 0.6640(3) 0.121(2) Uani 1 1 d . . . . .
F16 F 0.2967(5) 0.8749(5) 0.6539(3) 0.246(3) Uani 1 1 d . . . . .
F17 F 0.4537(11) 0.7871(11) 0.7104(4) 0.138(5) Uani 0.5 1 d . . P F 1
F18 F 0.3019(10) 0.7664(11) 0.6802(6) 0.179(6) Uani 0.5 1 d . . P F 1
F17A F 0.4431(16) 0.8221(15) 0.6987(8) 0.234(9) Uani 0.5 1 d . . P F 2
F18A F 0.3772(13) 0.7049(7) 0.7014(5) 0.204(6) Uani 0.5 1 d . . P F 2
O6 O 0.35802(17) 0.78299(16) 0.54590(11) 0.0748(6) Uani 1 1 d . . . . .
O7 O 0.21153(15) 0.78552(14) 0.44360(10) 0.0577(5) Uani 1 1 d . . . . .
C16 C 0.0431(3) 0.7498(3) 0.4500(2) 0.0732(10) Uani 1 1 d . . . . .
F19 F -0.01732(18) 0.8324(2) 0.40925(18) 0.1488(11) Uani 1 1 d . . . . .
F20 F -0.00210(19) 0.6906(2) 0.43843(17) 0.1437(11) Uani 1 1 d . . . . .
F21 F 0.0318(12) 0.7401(10) 0.5185(5) 0.119(4) Uani 0.5 1 d . . P G 1
F21A F 0.0136(11) 0.7715(10) 0.5107(6) 0.133(5) Uani 0.5 1 d . . P G 2
C17 C 0.1718(2) 0.7240(2) 0.43558(14) 0.0529(7) Uani 1 1 d . . . . .
C18 C 0.2294(3) 0.6401(2) 0.41727(17) 0.0642(8) Uani 1 1 d . . . . .
H18B H 0.187156 0.602759 0.411400 0.077 Uiso 1 1 calc R U . . .
C19 C 0.3475(3) 0.6082(2) 0.40709(15) 0.0563(8) Uani 1 1 d . . . . .
C20 C 0.3992(4) 0.5132(3) 0.3875(3) 0.0861(13) Uani 1 1 d . . . . .
F22 F 0.3244(15) 0.4912(10) 0.3559(7) 0.115(4) Uani 0.5 1 d . . P H 1
F23 F 0.4454(13) 0.5156(9) 0.3374(8) 0.162(7) Uani 0.5 1 d . . P H 1
F24 F 0.4522(17) 0.4487(11) 0.4421(11) 0.190(9) Uani 0.5 1 d . . P H 1
F22A F 0.3326(17) 0.4655(11) 0.3893(10) 0.180(8) Uani 0.5 1 d . . P H 2
F23A F 0.4665(8) 0.5294(8) 0.3197(5) 0.079(2) Uani 0.5 1 d . . P H 2
F24A F 0.4924(12) 0.4550(12) 0.4255(10) 0.114(4) Uani 0.5 1 d . . P H 2
O8 O 0.41878(16) 0.64632(13) 0.41419(10) 0.0588(5) Uani 1 1 d . . . . .
Fe2 Fe 0.23232(4) 0.85825(3) 0.15840(2) 0.06083(13) Uani 1 1 d . . . . .
O1S O 0.36954(15) 0.88217(13) 0.36667(10) 0.0552(5) Uani 1 1 d . . . . .
N2S N 0.26423(19) 0.94182(15) 0.34282(12) 0.0488(6) Uani 1 1 d . . . . .
C3S C 0.2171(3) 1.0365(2) 0.35998(17) 0.0620(8) Uani 1 1 d . . . . .
C4S C 0.2399(4) 1.0229(3) 0.4400(2) 0.1048(13) Uani 1 1 d . . . . .
H4SA H 0.209898 1.083512 0.451558 0.157 Uiso 1 1 calc R U . . .
H4SB H 0.202308 0.981418 0.467629 0.157 Uiso 1 1 calc R U . . .
H4SC H 0.322047 0.995031 0.451361 0.157 Uiso 1 1 calc R U . . .
C5S C 0.2844(3) 1.0953(2) 0.3162(2) 0.1058(14) Uani 1 1 d . . . . .
H5SA H 0.257347 1.157516 0.325278 0.159 Uiso 1 1 calc R U . . .
H5SB H 0.365546 1.064439 0.329940 0.159 Uiso 1 1 calc R U . . .
H5SC H 0.272745 1.101357 0.265712 0.159 Uiso 1 1 calc R U . . .
C6S C 0.0886(3) 1.0689(2) 0.3357(2) 0.0781(10) Uani 1 1 d . . . . .
C7S C 0.0128(4) 1.0393(3) 0.3986(2) 0.1206(15) Uani 1 1 d . . . . .
H7SA H 0.050655 0.973485 0.423284 0.181 Uiso 1 1 calc R U . . .
H7SB H 0.003347 1.078123 0.432015 0.181 Uiso 1 1 calc R U . . .
H7SC H -0.061919 1.048093 0.379186 0.181 Uiso 1 1 calc R U . . .
C8S C 0.0313(4) 1.1700(3) 0.2974(3) 0.150(2) Uani 1 1 d . . . . .
H8SA H 0.028143 1.209470 0.329420 0.225 Uiso 1 1 calc R U . . .
H8SB H 0.074575 1.186102 0.256256 0.225 Uiso 1 1 calc R U . . .
H8SC H -0.046125 1.180231 0.281519 0.225 Uiso 1 1 calc R U . . .
N9S N 0.0946(2) 1.00552(17) 0.28650(14) 0.0633(7) Uani 1 1 d . . . . .
O10S O 0.0092(2) 1.01695(17) 0.24652(14) 0.0933(8) Uani 1 1 d . . . . .
C11S C 0.1962(2) 0.92967(19) 0.29747(14) 0.0481(7) Uani 1 1 d . . . . .
C12S C 0.2232(2) 0.85040(19) 0.26561(14) 0.0476(7) Uani 1 1 d . . . . .
C13S C 0.3375(3) 0.7928(2) 0.24993(15) 0.0559(7) Uani 1 1 d . . . . .
H13C H 0.410984 0.800180 0.259328 0.067 Uiso 1 1 calc R U . . .
C14S C 0.3237(3) 0.7239(2) 0.21839(16) 0.0661(8) Uani 1 1 d . . . . .
H14B H 0.386338 0.675524 0.201184 0.079 Uiso 1 1 calc R U . . .
C15S C 0.2052(3) 0.7372(2) 0.21454(17) 0.0728(9) Uani 1 1 d . . . . .
H15B H 0.171732 0.699702 0.193993 0.087 Uiso 1 1 calc R U . . .
C16S C 0.1420(3) 0.8143(2) 0.24273(16) 0.0618(8) Uani 1 1 d . . . . .
H16B H 0.057502 0.838929 0.246440 0.074 Uiso 1 1 calc R U . . .
C17S C 0.3070(5) 0.9399(4) 0.0879(2) 0.1064(14) Uani 1 1 d . . . . .
H17B H 0.379481 0.949148 0.096731 0.128 Uiso 1 1 calc R U . . .
C18S C 0.1965(6) 0.9956(3) 0.1010(2) 0.1040(14) Uani 1 1 d . . . . .
H18C H 0.177073 1.050959 0.121378 0.125 Uiso 1 1 calc R U . . .
C19S C 0.1176(4) 0.9593(4) 0.0809(2) 0.1092(14) Uani 1 1 d . . . . .
H19B H 0.033133 0.984861 0.084348 0.131 Uiso 1 1 calc R U . . .
C20S C 0.1789(6) 0.8815(4) 0.0546(2) 0.1199(17) Uani 1 1 d . . . . .
H20B H 0.145588 0.842274 0.035939 0.144 Uiso 1 1 calc R U . . .
C21S C 0.2964(6) 0.8694(4) 0.0582(2) 0.1165(16) Uani 1 1 d . . . . .
H21B H 0.360273 0.820054 0.042719 0.140 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1R 1.9865(19) . ?
Zn1 O1 1.989(2) . ?
Zn1 O4 1.998(2) . ?
Zn1 O3 2.0437(19) . ?
Zn1 O2 2.071(2) . ?
O1 C2 1.248(4) . ?
C1 F1A 1.119(15) . ?
C1 F3A 1.24(2) . ?
C1 F2 1.28(2) . ?
C1 F2A 1.32(2) . ?
C1 F1 1.329(16) . ?
C1 F3 1.367(14) . ?
C1 C2 1.539(6) . ?
C2 C3 1.383(5) . ?
C3 C4 1.367(5) . ?
C4 O2 1.248(4) . ?
C4 C5 1.538(5) . ?
C5 F6 1.166(12) . ?
C5 F4A 1.166(12) . ?
C5 F4 1.231(14) . ?
C5 F5A 1.319(12) . ?
C5 F5 1.494(11) . ?
C5 F6A 1.499(13) . ?
O3 C7 1.246(3) . ?
C6 F9 1.157(13) . ?
C6 F9A 1.253(11) . ?
C6 F7A 1.278(11) . ?
C6 F8 1.292(12) . ?
C6 F8A 1.380(12) . ?
C6 F7 1.384(13) . ?
C6 C7 1.545(5) . ?
C7 C8 1.364(4) . ?
C8 C9 1.373(4) . ?
C9 O4 1.250(3) . ?
C9 C10 1.526(5) . ?
C10 F10A 1.236(10) . ?
C10 F11 1.240(10) . ?
C10 F12A 1.278(10) . ?
C10 F10 1.288(11) . ?
C10 F12 1.300(10) . ?
C10 F11A 1.306(13) . ?
Fe1 C18R 2.014(4) . ?
Fe1 C19R 2.017(4) . ?
Fe1 C21R 2.022(3) . ?
Fe1 C20R 2.022(4) . ?
Fe1 C17R 2.022(4) . ?
Fe1 C13R 2.030(3) . ?
Fe1 C12R 2.033(3) . ?
Fe1 C16R 2.039(3) . ?
Fe1 C14R 2.044(3) . ?
Fe1 C15R 2.055(3) . ?
O1R N2R 1.323(3) . ?
N2R C11R 1.326(3) . ?
N2R C3R 1.485(3) . ?
C3R C4R 1.529(4) . ?
C3R C5R 1.537(4) . ?
C3R C6R 1.545(4) . ?
C6R N9R 1.496(3) . ?
C6R C7R 1.521(4) . ?
C6R C8R 1.521(4) . ?
N9R O10R 1.264(3) . ?
N9R C11R 1.381(3) . ?
C11R C12R 1.422(4) . ?
C12R C16R 1.438(4) . ?
C12R C13R 1.446(4) . ?
C13R C14R 1.408(4) . ?
C14R C15R 1.398(4) . ?
C15R C16R 1.409(4) . ?
C17R C18R 1.387(6) . ?
C17R C21R 1.400(6) . ?
C18R C19R 1.355(6) . ?
C19R C20R 1.344(5) . ?
C20R C21R 1.354(5) . ?
Zn2 O1S 1.9761(19) . ?
Zn2 O8 1.9990(19) . ?
Zn2 O6 2.008(2) . ?
Zn2 O5 2.0360(18) . ?
Zn2 O7 2.0589(17) . ?
O5 C12 1.248(3) . ?
C11 F14A 1.209(13) . ?
C11 F15 1.310(4) . ?
C11 F14 1.326(13) . ?
C11 F13 1.336(4) . ?
C11 C12 1.522(4) . ?
C12 C13 1.369(4) . ?
C13 C14 1.373(4) . ?
C14 O6 1.253(3) . ?
C14 C15 1.543(5) . ?
C15 F18 1.220(11) . ?
C15 F17 1.228(12) . ?
C15 F17A 1.259(16) . ?
C15 F16 1.301(7) . ?
C15 F18A 1.413(12) . ?
F16 F18 1.607(14) . ?
O7 C17 1.256(3) . ?
C16 F21 1.289(10) . ?
C16 F20 1.292(4) . ?
C16 F21A 1.293(11) . ?
C16 F19 1.295(4) . ?
C16 C17 1.522(4) . ?
C17 C18 1.369(4) . ?
C18 C19 1.384(4) . ?
C19 O8 1.246(3) . ?
C19 C20 1.519(5) . ?
C20 F23 1.092(13) . ?
C20 F24 1.262(19) . ?
C20 F22A 1.277(16) . ?
C20 F24A 1.294(17) . ?
C20 F22 1.307(14) . ?
C20 F23A 1.522(13) . ?
F22 F23 1.66(2) . ?
Fe2 C12S 2.025(3) . ?
Fe2 C20S 2.026(4) . ?
Fe2 C17S 2.027(4) . ?
Fe2 C19S 2.028(4) . ?
Fe2 C16S 2.030(3) . ?
Fe2 C21S 2.031(4) . ?
Fe2 C18S 2.032(4) . ?
Fe2 C13S 2.040(3) . ?
Fe2 C15S 2.041(3) . ?
Fe2 C14S 2.045(3) . ?
O1S N2S 1.320(3) . ?
N2S C11S 1.322(3) . ?
N2S C3S 1.491(3) . ?
C3S C5S 1.516(4) . ?
C3S C4S 1.517(4) . ?
C3S C6S 1.537(4) . ?
C6S C8S 1.476(5) . ?
C6S N9S 1.505(4) . ?
C6S C7S 1.566(5) . ?
N9S O10S 1.264(3) . ?
N9S C11S 1.362(3) . ?
C11S C12S 1.436(4) . ?
C12S C16S 1.436(4) . ?
C12S C13S 1.443(4) . ?
C13S C14S 1.412(4) . ?
C14S C15S 1.402(4) . ?
C15S C16S 1.398(4) . ?
C17S C18S 1.384(6) . ?
C17S C21S 1.398(6) . ?
C18S C19S 1.390(6) . ?
C19S C20S 1.382(6) . ?
C20S C21S 1.394(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
O1R Zn1 O1 116.36(8) . . ?
O1R Zn1 O4 117.97(8) . . ?
O1 Zn1 O4 125.67(9) . . ?
O1R Zn1 O3 91.39(8) . . ?
O1 Zn1 O3 89.78(9) . . ?
O4 Zn1 O3 89.03(8) . . ?
O1R Zn1 O2 93.98(8) . . ?
O1 Zn1 O2 88.58(9) . . ?
O4 Zn1 O2 87.72(8) . . ?
O3 Zn1 O2 174.57(8) . . ?
C2 O1 Zn1 127.3(2) . . ?
F1A C1 F3A 115.0(17) . . ?
F1A C1 F2A 102.0(16) . . ?
F3A C1 F2A 101.8(15) . . ?
F2 C1 F1 101.3(14) . . ?
F2 C1 F3 113.8(13) . . ?
F1 C1 F3 106.8(11) . . ?
F1A C1 C2 114.9(8) . . ?
F3A C1 C2 113.9(9) . . ?
F2 C1 C2 109.4(11) . . ?
F2A C1 C2 107.2(11) . . ?
F1 C1 C2 113.5(8) . . ?
F3 C1 C2 111.7(7) . . ?
O1 C2 C3 127.7(3) . . ?
O1 C2 C1 111.5(4) . . ?
C3 C2 C1 120.8(4) . . ?
C4 C3 C2 123.4(3) . . ?
O2 C4 C3 128.0(3) . . ?
O2 C4 C5 113.8(4) . . ?
C3 C4 C5 118.2(4) . . ?
F6 C5 F4 118.2(12) . . ?
F4A C5 F5A 117.7(11) . . ?
F6 C5 F5 105.5(12) . . ?
F4 C5 F5 97.5(10) . . ?
F4A C5 F6A 103.9(11) . . ?
F5A C5 F6A 95.1(8) . . ?
F6 C5 C4 115.1(7) . . ?
F4A C5 C4 118.0(7) . . ?
F4 C5 C4 111.8(8) . . ?
F5A C5 C4 112.1(6) . . ?
F5 C5 C4 106.2(5) . . ?
F6A C5 C4 106.0(6) . . ?
C4 O2 Zn1 125.0(2) . . ?
C7 O3 Zn1 124.4(2) . . ?
F9A C6 F7A 106.6(10) . . ?
F9 C6 F8 110.2(12) . . ?
F9A C6 F8A 101.0(8) . . ?
F7A C6 F8A 110.6(10) . . ?
F9 C6 F7 108.0(12) . . ?
F8 C6 F7 105.9(10) . . ?
F9 C6 C7 117.1(7) . . ?
F9A C6 C7 111.6(6) . . ?
F7A C6 C7 116.4(6) . . ?
F8 C6 C7 108.9(7) . . ?
F8A C6 C7 109.5(7) . . ?
F7 C6 C7 106.1(7) . . ?
O3 C7 C8 128.8(3) . . ?
O3 C7 C6 113.3(3) . . ?
C8 C7 C6 118.0(3) . . ?
C7 C8 C9 123.1(3) . . ?
O4 C9 C8 127.9(3) . . ?
O4 C9 C10 114.2(3) . . ?
C8 C9 C10 118.0(3) . . ?
F10A C10 F12A 111.7(11) . . ?
F11 C10 F10 107.4(11) . . ?
F11 C10 F12 106.0(8) . . ?
F10 C10 F12 109.5(9) . . ?
F10A C10 F11A 100.7(9) . . ?
F12A C10 F11A 103.4(11) . . ?
F10A C10 C9 115.0(6) . . ?
F11 C10 C9 113.0(5) . . ?
F12A C10 C9 112.1(7) . . ?
F10 C10 C9 108.1(6) . . ?
F12 C10 C9 112.7(5) . . ?
F11A C10 C9 112.8(5) . . ?
C9 O4 Zn1 126.1(2) . . ?
C18R Fe1 C19R 39.28(17) . . ?
C18R Fe1 C21R 66.70(18) . . ?
C19R Fe1 C21R 66.07(17) . . ?
C18R Fe1 C20R 65.63(18) . . ?
C19R Fe1 C20R 38.87(16) . . ?
C21R Fe1 C20R 39.11(16) . . ?
C18R Fe1 C17R 40.21(18) . . ?
C19R Fe1 C17R 67.07(18) . . ?
C21R Fe1 C17R 40.52(18) . . ?
C20R Fe1 C17R 66.81(18) . . ?
C18R Fe1 C13R 136.3(2) . . ?
C19R Fe1 C13R 175.4(2) . . ?
C21R Fe1 C13R 114.57(16) . . ?
C20R Fe1 C13R 144.30(19) . . ?
C17R Fe1 C13R 110.20(17) . . ?
C18R Fe1 C12R 177.7(2) . . ?
C19R Fe1 C12R 142.8(2) . . ?
C21R Fe1 C12R 112.65(15) . . ?
C20R Fe1 C12R 115.38(15) . . ?
C17R Fe1 C12R 137.9(2) . . ?
C13R Fe1 C12R 41.71(10) . . ?
C18R Fe1 C16R 140.6(2) . . ?
C19R Fe1 C16R 113.11(17) . . ?
C21R Fe1 C16R 138.5(2) . . ?
C20R Fe1 C16R 112.63(15) . . ?
C17R Fe1 C16R 178.9(3) . . ?
C13R Fe1 C16R 69.68(12) . . ?
C12R Fe1 C16R 41.36(11) . . ?
C18R Fe1 C14R 110.64(17) . . ?
C19R Fe1 C14R 136.4(2) . . ?
C21R Fe1 C14R 143.2(2) . . ?
C20R Fe1 C14R 175.2(2) . . ?
C17R Fe1 C14R 112.5(2) . . ?
C13R Fe1 C14R 40.45(12) . . ?
C12R Fe1 C14R 68.46(12) . . ?
C16R Fe1 C14R 68.09(13) . . ?
C18R Fe1 C15R 112.53(18) . . ?
C19R Fe1 C15R 111.30(18) . . ?
C21R Fe1 C15R 176.9(2) . . ?
C20R Fe1 C15R 137.8(2) . . ?
C17R Fe1 C15R 140.8(3) . . ?
C13R Fe1 C15R 68.20(14) . . ?
C12R Fe1 C15R 68.24(12) . . ?
C16R Fe1 C15R 40.26(12) . . ?
C14R Fe1 C15R 39.89(13) . . ?
N2R O1R Zn1 117.76(15) . . ?
O1R N2R C11R 125.1(2) . . ?
O1R N2R C3R 120.9(2) . . ?
C11R N2R C3R 113.2(2) . . ?
N2R C3R C4R 109.4(2) . . ?
N2R C3R C5R 105.6(2) . . ?
C4R C3R C5R 110.6(3) . . ?
N2R C3R C6R 100.6(2) . . ?
C4R C3R C6R 115.8(3) . . ?
C5R C3R C6R 113.7(3) . . ?
N9R C6R C7R 106.4(3) . . ?
N9R C6R C8R 109.7(2) . . ?
C7R C6R C8R 110.6(3) . . ?
N9R C6R C3R 99.7(2) . . ?
C7R C6R C3R 113.6(3) . . ?
C8R C6R C3R 115.9(3) . . ?
O10R N9R C11R 124.9(2) . . ?
O10R N9R C6R 122.6(2) . . ?
C11R N9R C6R 112.0(2) . . ?
N2R C11R N9R 106.6(2) . . ?
N2R C11R C12R 127.1(2) . . ?
N9R C11R C12R 126.3(2) . . ?
C11R C12R C16R 126.2(3) . . ?
C11R C12R C13R 126.3(3) . . ?
C16R C12R C13R 107.4(3) . . ?
C11R C12R Fe1 123.8(2) . . ?
C16R C12R Fe1 69.53(15) . . ?
C13R C12R Fe1 69.02(16) . . ?
C14R C13R C12R 106.9(3) . . ?
C14R C13R Fe1 70.30(19) . . ?
C12R C13R Fe1 69.28(16) . . ?
C15R C14R C13R 109.4(3) . . ?
C15R C14R Fe1 70.50(19) . . ?
C13R C14R Fe1 69.25(17) . . ?
C14R C15R C16R 109.0(3) . . ?
C14R C15R Fe1 69.61(19) . . ?
C16R C15R Fe1 69.25(17) . . ?
C15R C16R C12R 107.3(3) . . ?
C15R C16R Fe1 70.49(17) . . ?
C12R C16R Fe1 69.10(15) . . ?
C18R C17R C21R 105.5(4) . . ?
C18R C17R Fe1 69.6(2) . . ?
C21R C17R Fe1 69.7(2) . . ?
C19R C18R C17R 108.9(5) . . ?
C19R C18R Fe1 70.5(2) . . ?
C17R C18R Fe1 70.2(2) . . ?
C20R C19R C18R 108.3(4) . . ?
C20R C19R Fe1 70.8(2) . . ?
C18R C19R Fe1 70.2(2) . . ?
C19R C20R C21R 109.4(4) . . ?
C19R C20R Fe1 70.4(2) . . ?
C21R C20R Fe1 70.4(2) . . ?
C20R C21R C17R 107.9(4) . . ?
C20R C21R Fe1 70.5(2) . . ?
C17R C21R Fe1 69.8(2) . . ?
O1S Zn2 O8 115.88(8) . . ?
O1S Zn2 O6 117.48(9) . . ?
O8 Zn2 O6 126.53(9) . . ?
O1S Zn2 O5 91.71(8) . . ?
O8 Zn2 O5 93.32(8) . . ?
O6 Zn2 O5 88.25(8) . . ?
O1S Zn2 O7 95.07(8) . . ?
O8 Zn2 O7 89.03(8) . . ?
O6 Zn2 O7 83.40(8) . . ?
O5 Zn2 O7 171.02(8) . . ?
C12 O5 Zn2 125.62(18) . . ?
F14A C11 F15 121.9(6) . . ?
F15 C11 F14 100.2(6) . . ?
F14A C11 F13 90.0(8) . . ?
F15 C11 F13 101.3(3) . . ?
F14 C11 F13 120.8(7) . . ?
F14A C11 C12 115.3(5) . . ?
F15 C11 C12 114.4(3) . . ?
F14 C11 C12 111.5(6) . . ?
F13 C11 C12 108.2(3) . . ?
O5 C12 C13 128.8(3) . . ?
O5 C12 C11 113.1(3) . . ?
C13 C12 C11 118.1(3) . . ?
C12 C13 C14 122.3(3) . . ?
O6 C14 C13 128.0(3) . . ?
O6 C14 C15 114.2(3) . . ?
C13 C14 C15 117.7(3) . . ?
F18 C15 F17 121.1(10) . . ?
F18 C15 F16 79.1(7) . . ?
F17 C15 F16 111.1(9) . . ?
F17A C15 F16 92.2(10) . . ?
F17A C15 F18A 112.3(12) . . ?
F16 C15 F18A 124.7(8) . . ?
F18 C15 C14 113.7(6) . . ?
F17 C15 C14 116.4(7) . . ?
F17A C15 C14 113.2(8) . . ?
F16 C15 C14 108.5(6) . . ?
F18A C15 C14 105.7(6) . . ?
C15 F16 F18 48.2(4) . . ?
C15 F18 F16 52.7(7) . . ?
C14 O6 Zn2 126.9(2) . . ?
C17 O7 Zn2 124.20(19) . . ?
F21 C16 F20 101.3(6) . . ?
F20 C16 F21A 112.0(6) . . ?
F21 C16 F19 115.6(7) . . ?
F20 C16 F19 105.9(3) . . ?
F21A C16 F19 96.0(7) . . ?
F21 C16 C17 108.2(7) . . ?
F20 C16 C17 114.3(3) . . ?
F21A C16 C17 115.4(6) . . ?
F19 C16 C17 111.3(3) . . ?
O7 C17 C18 128.4(3) . . ?
O7 C17 C16 112.6(3) . . ?
C18 C17 C16 118.9(3) . . ?
C17 C18 C19 123.0(3) . . ?
O8 C19 C18 128.1(3) . . ?
O8 C19 C20 114.9(3) . . ?
C18 C19 C20 117.0(3) . . ?
F23 C20 F24 116.2(12) . . ?
F22A C20 F24A 106.0(12) . . ?
F23 C20 F22 87.4(11) . . ?
F24 C20 F22 113.1(13) . . ?
F23 C20 C19 114.9(7) . . ?
F24 C20 C19 110.1(9) . . ?
F22A C20 C19 117.0(9) . . ?
F24A C20 C19 114.2(9) . . ?
F22 C20 C19 113.6(8) . . ?
F22A C20 F23A 117.7(11) . . ?
F24A C20 F23A 92.3(8) . . ?
C19 C20 F23A 107.1(6) . . ?
C20 F22 F23 41.0(7) . . ?
C20 F23 F22 51.7(7) . . ?
C19 O8 Zn2 126.60(19) . . ?
C12S Fe2 C20S 159.3(2) . . ?
C12S Fe2 C17S 124.54(17) . . ?
C20S Fe2 C17S 67.7(2) . . ?
C12S Fe2 C19S 124.84(18) . . ?
C20S Fe2 C19S 39.88(17) . . ?
C17S Fe2 C19S 67.4(2) . . ?
C12S Fe2 C16S 41.46(10) . . ?
C20S Fe2 C16S 121.8(2) . . ?
C17S Fe2 C16S 161.1(2) . . ?
C19S Fe2 C16S 108.40(17) . . ?
C12S Fe2 C21S 159.6(2) . . ?
C20S Fe2 C21S 40.21(17) . . ?
C17S Fe2 C21S 40.29(17) . . ?
C19S Fe2 C21S 67.18(19) . . ?
C16S Fe2 C21S 156.9(2) . . ?
C12S Fe2 C18S 110.31(15) . . ?
C20S Fe2 C18S 67.17(18) . . ?
C17S Fe2 C18S 39.86(16) . . ?
C19S Fe2 C18S 40.05(16) . . ?
C16S Fe2 C18S 125.18(19) . . ?
C21S Fe2 C18S 67.05(18) . . ?
C12S Fe2 C13S 41.58(10) . . ?
C20S Fe2 C13S 156.9(2) . . ?
C17S Fe2 C13S 108.45(16) . . ?
C19S Fe2 C13S 161.7(2) . . ?
C16S Fe2 C13S 69.42(12) . . ?
C21S Fe2 C13S 122.1(2) . . ?
C18S Fe2 C13S 125.47(17) . . ?
C12S Fe2 C15S 68.45(11) . . ?
C20S Fe2 C15S 106.35(18) . . ?
C17S Fe2 C15S 157.9(2) . . ?
C19S Fe2 C15S 122.6(2) . . ?
C16S Fe2 C15S 40.17(11) . . ?
C21S Fe2 C15S 121.49(19) . . ?
C18S Fe2 C15S 159.5(2) . . ?
C13S Fe2 C15S 68.16(13) . . ?
C12S Fe2 C14S 68.71(11) . . ?
C20S Fe2 C14S 121.0(2) . . ?
C17S Fe2 C14S 123.1(2) . . ?
C19S Fe2 C14S 157.0(2) . . ?
C16S Fe2 C14S 68.19(13) . . ?
C21S Fe2 C14S 106.53(17) . . ?
C18S Fe2 C14S 160.1(2) . . ?
C13S Fe2 C14S 40.45(11) . . ?
C15S Fe2 C14S 40.14(12) . . ?
N2S O1S Zn2 118.62(15) . . ?
O1S N2S C11S 125.3(2) . . ?
O1S N2S C3S 120.6(2) . . ?
C11S N2S C3S 113.8(2) . . ?
N2S C3S C5S 105.9(2) . . ?
N2S C3S C4S 108.9(2) . . ?
C5S C3S C4S 109.6(3) . . ?
N2S C3S C6S 101.1(2) . . ?
C5S C3S C6S 115.2(3) . . ?
C4S C3S C6S 115.2(3) . . ?
C8S C6S N9S 110.5(3) . . ?
C8S C6S C3S 117.3(3) . . ?
N9S C6S C3S 101.2(2) . . ?
C8S C6S C7S 109.9(3) . . ?
N9S C6S C7S 104.5(3) . . ?
C3S C6S C7S 112.4(3) . . ?
O10S N9S C11S 125.1(2) . . ?
O10S N9S C6S 122.6(2) . . ?
C11S N9S C6S 111.8(2) . . ?
N2S C11S N9S 108.0(2) . . ?
N2S C11S C12S 126.5(2) . . ?
N9S C11S C12S 125.6(3) . . ?
C16S C12S C11S 126.6(3) . . ?
C16S C12S C13S 107.2(2) . . ?
C11S C12S C13S 126.1(2) . . ?
C16S C12S Fe2 69.44(16) . . ?
C11S C12S Fe2 125.50(19) . . ?
C13S C12S Fe2 69.76(15) . . ?
C14S C13S C12S 107.1(3) . . ?
C14S C13S Fe2 69.94(18) . . ?
C12S C13S Fe2 68.66(15) . . ?
C15S C14S C13S 108.7(3) . . ?
C15S C14S Fe2 69.80(18) . . ?
C13S C14S Fe2 69.61(17) . . ?
C16S C15S C14S 109.3(3) . . ?
C16S C15S Fe2 69.48(17) . . ?
C14S C15S Fe2 70.06(18) . . ?
C15S C16S C12S 107.6(3) . . ?
C15S C16S Fe2 70.35(19) . . ?
C12S C16S Fe2 69.09(15) . . ?
C18S C17S C21S 107.6(5) . . ?
C18S C17S Fe2 70.3(2) . . ?
C21S C17S Fe2 70.0(2) . . ?
C17S C18S C19S 108.4(4) . . ?
C17S C18S Fe2 69.9(2) . . ?
C19S C18S Fe2 69.8(2) . . ?
C20S C19S C18S 108.1(5) . . ?
C20S C19S Fe2 70.0(3) . . ?
C18S C19S Fe2 70.2(2) . . ?
C19S C20S C21S 107.9(5) . . ?
C19S C20S Fe2 70.1(2) . . ?
C21S C20S Fe2 70.1(2) . . ?
C20S C21S C17S 107.9(5) . . ?
C20S C21S Fe2 69.7(2) . . ?
C17S C21S Fe2 69.7(2) . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.054

