# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_RG171004_a
_database_code_depnum_ccdc_archive 'CCDC 1906902'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H10 F40 Fe2 O10'
_chemical_formula_sum            'C62 H10 F40 Fe2 O10'
_chemical_formula_weight         1786.40

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'
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'
O O 0.0106 0.0060 '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                   14.3286(12)
_cell_length_b                   10.8784(10)
_cell_length_c                   19.0990(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.836(3)
_cell_angle_gamma                90
_cell_volume                     2941.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    103
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.3610
_cell_measurement_theta_max      24.0925

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_F_000             1748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.686
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            33678
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         24.101
_diffrn_reflns_theta_full        24.101
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4669
_reflns_number_gt                3925
_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       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0058P)²+7.6748P] 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         4669
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
C11 C 0.0659(3) 0.8521(3) 0.76964(18) 0.0156(8) Uani 1 1 d . . . . .
C12 C 0.0371(3) 0.8573(4) 0.8349(2) 0.0213(9) Uani 1 1 d . . . . .
C13 C 0.0707(3) 0.9496(4) 0.88185(19) 0.0218(9) Uani 1 1 d . . . . .
C14 C 0.1355(3) 1.0320(4) 0.86358(19) 0.0202(9) Uani 1 1 d . . . . .
C15 C 0.1683(3) 1.0205(4) 0.79984(19) 0.0174(9) Uani 1 1 d . . . . .
C10 C 0.1330(2) 0.9324(3) 0.75062(18) 0.0138(8) Uani 1 1 d . . . . .
C9 C 0.1583(2) 0.9288(3) 0.67716(18) 0.0121(8) Uani 1 1 d . . . . .
C8 C 0.2518(2) 0.9156(3) 0.66890(18) 0.0146(8) Uani 1 1 d . . . . .
H8 H 0.297087 0.896039 0.709096 0.018 Uiso 1 1 calc R U . . .
C7 C 0.2817(2) 0.9300(3) 0.60332(18) 0.0124(8) Uani 1 1 d . . . . .
C6 C 0.3862(2) 0.9314(3) 0.60060(18) 0.0145(8) Uani 1 1 d . . . . .
C1 C 0.4246(3) 0.8721(4) 0.54689(19) 0.0169(9) Uani 1 1 d . . . . .
C2 C 0.5204(3) 0.8722(4) 0.5452(2) 0.0218(9) Uani 1 1 d . . . . .
C3 C 0.5804(3) 0.9337(4) 0.5969(2) 0.0242(10) Uani 1 1 d . . . . .
C4 C 0.5453(3) 0.9914(4) 0.6508(2) 0.0232(10) Uani 1 1 d . . . . .
C5 C 0.4492(3) 0.9913(4) 0.6517(2) 0.0184(9) Uani 1 1 d . . . . .
C26 C 0.0675(3) 0.5005(3) 0.60208(19) 0.0163(8) Uani 1 1 d . . . . .
C27 C 0.0744(3) 0.3940(4) 0.64173(19) 0.0195(9) Uani 1 1 d . . . . .
C28 C 0.1382(3) 0.3051(4) 0.6301(2) 0.0246(10) Uani 1 1 d . . . . .
C29 C 0.1947(3) 0.3236(4) 0.5794(2) 0.0231(10) Uani 1 1 d . . . . .
C30 C 0.1864(3) 0.4299(4) 0.53948(19) 0.0178(9) Uani 1 1 d . . . . .
C25 C 0.1230(3) 0.5229(3) 0.54994(18) 0.0140(8) Uani 1 1 d . . . . .
C24 C 0.1186(2) 0.6444(3) 0.51172(18) 0.0120(8) Uani 1 1 d . . . . .
C23 C 0.1386(2) 0.6507(3) 0.44286(18) 0.0135(8) Uani 1 1 d . . . . .
H23 H 0.154131 0.577229 0.420368 0.016 Uiso 1 1 calc R U . . .
C22 C 0.1364(2) 0.7613(3) 0.40562(18) 0.0124(8) Uani 1 1 d . . . . .
C21 C 0.1664(2) 0.7624(3) 0.33363(18) 0.0123(8) Uani 1 1 d . . . . .
C16 C 0.1204(2) 0.8358(3) 0.27953(19) 0.0147(8) Uani 1 1 d . . . . .
C17 C 0.1483(2) 0.8425(3) 0.21399(18) 0.0143(8) Uani 1 1 d . . . . .
C18 C 0.2257(3) 0.7758(3) 0.20057(18) 0.0150(8) Uani 1 1 d . . . . .
C19 C 0.2713(2) 0.7000(4) 0.2522(2) 0.0175(9) Uani 1 1 d . . . . .
C20 C 0.2422(3) 0.6938(4) 0.31740(18) 0.0164(8) Uani 1 1 d . . . . .
C31 C 0.1068(2) 1.1437(3) 0.43950(18) 0.0148(8) Uani 1 1 d . . . . .
H31A H 0.174546 1.133770 0.455995 0.022 Uiso 1 1 calc R U . . .
H31B H 0.090749 1.231304 0.437632 0.022 Uiso 1 1 calc R U . . .
H31C H 0.090731 1.107806 0.392099 0.022 Uiso 1 1 calc R U . . .
F6 F 0.02921(15) 0.7656(2) 0.72404(10) 0.0217(5) Uani 1 1 d . . . . .
F7 F -0.02523(16) 0.7764(2) 0.85314(11) 0.0313(6) Uani 1 1 d . . . . .
F8 F 0.03991(16) 0.9595(2) 0.94385(11) 0.0335(6) Uani 1 1 d . . . . .
F9 F 0.16731(17) 1.1237(2) 0.90825(11) 0.0296(6) Uani 1 1 d . . . . .
F10 F 0.23510(15) 1.0998(2) 0.78600(11) 0.0239(5) Uani 1 1 d . . . . .
F1 F 0.36924(15) 0.8121(2) 0.49552(11) 0.0223(5) Uani 1 1 d . . . . .
F2 F 0.55511(16) 0.8160(2) 0.49270(12) 0.0327(6) Uani 1 1 d . . . . .
F3 F 0.67297(15) 0.9378(2) 0.59396(13) 0.0367(6) Uani 1 1 d . . . . .
F4 F 0.60449(15) 1.0503(2) 0.70138(13) 0.0363(6) Uani 1 1 d . . . . .
F5 F 0.41818(15) 1.0558(2) 0.70339(11) 0.0267(6) Uani 1 1 d . . . . .
F16 F 0.00070(15) 0.5806(2) 0.61469(11) 0.0223(5) Uani 1 1 d . . . . .
F17 F 0.01930(16) 0.3764(2) 0.69132(11) 0.0301(6) Uani 1 1 d . . . . .
F18 F 0.14559(19) 0.2029(2) 0.66875(13) 0.0406(7) Uani 1 1 d . . . . .
F19 F 0.26048(17) 0.2394(2) 0.56989(13) 0.0350(6) Uani 1 1 d . . . . .
F20 F 0.24589(15) 0.4417(2) 0.49248(11) 0.0236(5) Uani 1 1 d . . . . .
F11 F 0.04339(14) 0.9001(2) 0.28885(10) 0.0204(5) Uani 1 1 d . . . . .
F12 F 0.10023(15) 0.9099(2) 0.16219(11) 0.0253(5) Uani 1 1 d . . . . .
F13 F 0.25503(15) 0.7861(2) 0.13807(11) 0.0247(5) Uani 1 1 d . . . . .
F14 F 0.34438(15) 0.6311(2) 0.23831(11) 0.0275(6) Uani 1 1 d . . . . .
F15 F 0.29080(15) 0.6205(2) 0.36608(11) 0.0276(6) Uani 1 1 d . . . . .
Fe1 Fe 0.08556(3) 0.91576(5) 0.52376(2) 0.00846(13) Uani 1 1 d . . . . .
O2 O 0.08896(16) 0.9417(2) 0.62784(12) 0.0113(5) Uani 1 1 d . . . . .
O1 O 0.22779(16) 0.9431(2) 0.54461(12) 0.0130(5) Uani 1 1 d . . . . .
O4 O 0.09630(16) 0.7351(2) 0.54750(12) 0.0132(6) Uani 1 1 d . . . . .
O3 O 0.11045(16) 0.8642(2) 0.42719(12) 0.0125(5) Uani 1 1 d . . . . .
O5 O 0.05435(15) 1.0823(2) 0.48750(11) 0.0095(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 F6 1.334(4) . ?
C11 C12 1.373(5) . ?
C11 C10 1.389(5) . ?
C12 F7 1.338(4) . ?
C12 C13 1.382(6) . ?
C13 F8 1.330(4) . ?
C13 C14 1.373(6) . ?
C14 F9 1.346(4) . ?
C14 C15 1.376(5) . ?
C15 F10 1.345(4) . ?
C15 C10 1.382(5) . ?
C10 C9 1.502(5) . ?
C9 O2 1.267(4) . ?
C9 C8 1.381(5) . ?
C8 C7 1.394(5) . ?
C8 H8 0.9500 . ?
C7 O1 1.268(4) . ?
C7 C6 1.506(5) . ?
C6 C5 1.386(5) . ?
C6 C1 1.395(5) . ?
C1 F1 1.334(4) . ?
C1 C2 1.377(5) . ?
C2 F2 1.334(4) . ?
C2 C3 1.379(6) . ?
C3 F3 1.337(4) . ?
C3 C4 1.365(6) . ?
C4 F4 1.347(4) . ?
C4 C5 1.379(5) . ?
C5 F5 1.342(4) . ?
C26 F16 1.343(4) . ?
C26 C27 1.380(5) . ?
C26 C25 1.388(5) . ?
C27 F17 1.337(4) . ?
C27 C28 1.372(6) . ?
C28 F18 1.330(4) . ?
C28 C29 1.369(6) . ?
C29 F19 1.346(4) . ?
C29 C30 1.380(5) . ?
C30 F20 1.336(4) . ?
C30 C25 1.395(5) . ?
C25 C24 1.507(5) . ?
C24 O4 1.269(4) . ?
C24 C23 1.390(5) . ?
C23 C22 1.396(5) . ?
C23 H23 0.9500 . ?
C22 O3 1.268(4) . ?
C22 C21 1.502(5) . ?
C21 C16 1.390(5) . ?
C21 C20 1.391(5) . ?
C16 F11 1.341(4) . ?
C16 C17 1.374(5) . ?
C17 F12 1.335(4) . ?
C17 C18 1.381(5) . ?
C18 F13 1.330(4) . ?
C18 C19 1.371(5) . ?
C19 F14 1.347(4) . ?
C19 C20 1.375(5) . ?
C20 F15 1.337(4) . ?
C31 O5 1.436(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Fe1 O5 1.966(2) . ?
Fe1 O5 1.983(2) 3_576 ?
Fe1 O2 2.001(2) . ?
Fe1 O3 2.011(2) . ?
Fe1 O4 2.017(2) . ?
Fe1 O1 2.037(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
F6 C11 C12 118.6(3) . . ?
F6 C11 C10 119.5(3) . . ?
C12 C11 C10 121.9(4) . . ?
F7 C12 C11 120.9(4) . . ?
F7 C12 C13 119.3(3) . . ?
C11 C12 C13 119.7(4) . . ?
F8 C13 C14 120.2(4) . . ?
F8 C13 C12 120.4(4) . . ?
C14 C13 C12 119.4(3) . . ?
F9 C14 C13 120.0(3) . . ?
F9 C14 C15 120.0(4) . . ?
C13 C14 C15 120.1(4) . . ?
F10 C15 C14 117.7(3) . . ?
F10 C15 C10 120.5(3) . . ?
C14 C15 C10 121.7(4) . . ?
C15 C10 C11 117.0(3) . . ?
C15 C10 C9 122.6(3) . . ?
C11 C10 C9 120.2(3) . . ?
O2 C9 C8 126.2(3) . . ?
O2 C9 C10 114.7(3) . . ?
C8 C9 C10 119.1(3) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
O1 C7 C8 125.3(3) . . ?
O1 C7 C6 116.2(3) . . ?
C8 C7 C6 118.5(3) . . ?
C5 C6 C1 116.5(3) . . ?
C5 C6 C7 121.6(3) . . ?
C1 C6 C7 121.9(3) . . ?
F1 C1 C2 117.7(3) . . ?
F1 C1 C6 120.6(3) . . ?
C2 C1 C6 121.6(4) . . ?
F2 C2 C1 120.4(4) . . ?
F2 C2 C3 119.8(3) . . ?
C1 C2 C3 119.8(4) . . ?
F3 C3 C4 119.9(4) . . ?
F3 C3 C2 120.0(4) . . ?
C4 C3 C2 120.1(3) . . ?
F4 C4 C3 119.7(3) . . ?
F4 C4 C5 120.7(4) . . ?
C3 C4 C5 119.5(4) . . ?
F5 C5 C4 117.0(3) . . ?
F5 C5 C6 120.6(3) . . ?
C4 C5 C6 122.3(4) . . ?
F16 C26 C27 116.1(3) . . ?
F16 C26 C25 121.2(3) . . ?
C27 C26 C25 122.7(4) . . ?
F17 C27 C28 119.7(3) . . ?
F17 C27 C26 120.6(4) . . ?
C28 C27 C26 119.8(4) . . ?
F18 C28 C29 120.7(4) . . ?
F18 C28 C27 119.8(4) . . ?
C29 C28 C27 119.5(4) . . ?
F19 C29 C28 119.8(4) . . ?
F19 C29 C30 119.9(4) . . ?
C28 C29 C30 120.3(4) . . ?
F20 C30 C29 116.2(3) . . ?
F20 C30 C25 121.6(3) . . ?
C29 C30 C25 122.1(4) . . ?
C26 C25 C30 115.7(3) . . ?
C26 C25 C24 121.1(3) . . ?
C30 C25 C24 123.1(3) . . ?
O4 C24 C23 125.2(3) . . ?
O4 C24 C25 114.6(3) . . ?
C23 C24 C25 120.2(3) . . ?
C24 C23 C22 122.2(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
O3 C22 C23 125.4(3) . . ?
O3 C22 C21 115.4(3) . . ?
C23 C22 C21 119.1(3) . . ?
C16 C21 C20 116.1(3) . . ?
C16 C21 C22 121.0(3) . . ?
C20 C21 C22 122.8(3) . . ?
F11 C16 C17 117.0(3) . . ?
F11 C16 C21 120.5(3) . . ?
C17 C16 C21 122.4(3) . . ?
F12 C17 C16 121.0(3) . . ?
F12 C17 C18 119.3(3) . . ?
C16 C17 C18 119.7(3) . . ?
F13 C18 C19 120.9(3) . . ?
F13 C18 C17 119.7(3) . . ?
C19 C18 C17 119.4(3) . . ?
F14 C19 C18 119.5(3) . . ?
F14 C19 C20 120.3(3) . . ?
C18 C19 C20 120.2(3) . . ?
F15 C20 C19 117.4(3) . . ?
F15 C20 C21 120.4(3) . . ?
C19 C20 C21 122.1(3) . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 Fe1 O5 77.31(10) . 3_576 ?
O5 Fe1 O2 100.92(9) . . ?
O5 Fe1 O2 88.63(9) 3_576 . ?
O5 Fe1 O3 89.80(9) . . ?
O5 Fe1 O3 102.85(9) 3_576 . ?
O2 Fe1 O3 165.85(10) . . ?
O5 Fe1 O4 169.12(10) . . ?
O5 Fe1 O4 94.35(10) 3_576 . ?
O2 Fe1 O4 85.69(9) . . ?
O3 Fe1 O4 85.21(10) . . ?
O5 Fe1 O1 95.79(9) . . ?
O5 Fe1 O1 169.64(10) 3_576 . ?
O2 Fe1 O1 85.08(9) . . ?
O3 Fe1 O1 84.66(9) . . ?
O4 Fe1 O1 93.37(10) . . ?
C9 O2 Fe1 128.3(2) . . ?
C7 O1 Fe1 127.7(2) . . ?
C24 O4 Fe1 130.8(2) . . ?
C22 O3 Fe1 130.3(2) . . ?
C31 O5 Fe1 122.7(2) . . ?
C31 O5 Fe1 123.01(19) . 3_576 ?
Fe1 O5 Fe1 102.69(10) . 3_576 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F6 C11 C12 F7 1.0(5) . . . . ?
C10 C11 C12 F7 -177.6(3) . . . . ?
F6 C11 C12 C13 -177.0(3) . . . . ?
C10 C11 C12 C13 4.4(6) . . . . ?
F7 C12 C13 F8 -1.4(5) . . . . ?
C11 C12 C13 F8 176.6(3) . . . . ?
F7 C12 C13 C14 179.3(3) . . . . ?
C11 C12 C13 C14 -2.6(6) . . . . ?
F8 C13 C14 F9 -0.5(5) . . . . ?
C12 C13 C14 F9 178.7(3) . . . . ?
F8 C13 C14 C15 179.0(3) . . . . ?
C12 C13 C14 C15 -1.7(6) . . . . ?
F9 C14 C15 F10 2.8(5) . . . . ?
C13 C14 C15 F10 -176.8(3) . . . . ?
F9 C14 C15 C10 -175.8(3) . . . . ?
C13 C14 C15 C10 4.6(6) . . . . ?
F10 C15 C10 C11 178.5(3) . . . . ?
C14 C15 C10 C11 -2.9(5) . . . . ?
F10 C15 C10 C9 -7.0(5) . . . . ?
C14 C15 C10 C9 171.7(3) . . . . ?
F6 C11 C10 C15 179.8(3) . . . . ?
C12 C11 C10 C15 -1.6(5) . . . . ?
F6 C11 C10 C9 5.1(5) . . . . ?
C12 C11 C10 C9 -176.3(3) . . . . ?
C15 C10 C9 O2 -118.6(4) . . . . ?
C11 C10 C9 O2 55.8(5) . . . . ?
C15 C10 C9 C8 59.7(5) . . . . ?
C11 C10 C9 C8 -126.0(4) . . . . ?
O2 C9 C8 C7 7.9(6) . . . . ?
C10 C9 C8 C7 -170.1(3) . . . . ?
C9 C8 C7 O1 -7.9(6) . . . . ?
C9 C8 C7 C6 171.7(3) . . . . ?
O1 C7 C6 C5 139.4(4) . . . . ?
C8 C7 C6 C5 -40.1(5) . . . . ?
O1 C7 C6 C1 -40.9(5) . . . . ?
C8 C7 C6 C1 139.5(4) . . . . ?
C5 C6 C1 F1 180.0(3) . . . . ?
C7 C6 C1 F1 0.3(5) . . . . ?
C5 C6 C1 C2 0.6(5) . . . . ?
C7 C6 C1 C2 -179.1(3) . . . . ?
F1 C1 C2 F2 1.4(5) . . . . ?
C6 C1 C2 F2 -179.2(3) . . . . ?
F1 C1 C2 C3 179.6(3) . . . . ?
C6 C1 C2 C3 -1.0(6) . . . . ?
F2 C2 C3 F3 0.6(6) . . . . ?
C1 C2 C3 F3 -177.6(3) . . . . ?
F2 C2 C3 C4 -180.0(3) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
F3 C3 C4 F4 -1.2(6) . . . . ?
C2 C3 C4 F4 179.4(4) . . . . ?
F3 C3 C4 C5 177.2(4) . . . . ?
C2 C3 C4 C5 -2.3(6) . . . . ?
F4 C4 C5 F5 2.3(6) . . . . ?
C3 C4 C5 F5 -176.0(3) . . . . ?
F4 C4 C5 C6 -179.8(3) . . . . ?
C3 C4 C5 C6 1.9(6) . . . . ?
C1 C6 C5 F5 176.8(3) . . . . ?
C7 C6 C5 F5 -3.6(5) . . . . ?
C1 C6 C5 C4 -1.0(6) . . . . ?
C7 C6 C5 C4 178.7(4) . . . . ?
F16 C26 C27 F17 -2.5(5) . . . . ?
C25 C26 C27 F17 -179.9(3) . . . . ?
F16 C26 C27 C28 177.3(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
F17 C27 C28 F18 -0.8(5) . . . . ?
C26 C27 C28 F18 179.3(3) . . . . ?
F17 C27 C28 C29 -179.9(3) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
F18 C28 C29 F19 -2.1(5) . . . . ?
C27 C28 C29 F19 176.9(3) . . . . ?
F18 C28 C29 C30 179.9(3) . . . . ?
C27 C28 C29 C30 -1.0(5) . . . . ?
F19 C29 C30 F20 0.4(5) . . . . ?
C28 C29 C30 F20 178.3(3) . . . . ?
F19 C29 C30 C25 -176.4(3) . . . . ?
C28 C29 C30 C25 1.5(5) . . . . ?
F16 C26 C25 C30 -176.8(3) . . . . ?
C27 C26 C25 C30 0.5(5) . . . . ?
F16 C26 C25 C24 7.5(5) . . . . ?
C27 C26 C25 C24 -175.2(3) . . . . ?
F20 C30 C25 C26 -177.9(3) . . . . ?
C29 C30 C25 C26 -1.2(5) . . . . ?
F20 C30 C25 C24 -2.3(5) . . . . ?
C29 C30 C25 C24 174.4(3) . . . . ?
C26 C25 C24 O4 28.5(5) . . . . ?
C30 C25 C24 O4 -146.9(3) . . . . ?
C26 C25 C24 C23 -151.7(3) . . . . ?
C30 C25 C24 C23 33.0(5) . . . . ?
O4 C24 C23 C22 0.5(6) . . . . ?
C25 C24 C23 C22 -179.3(3) . . . . ?
C24 C23 C22 O3 -5.2(6) . . . . ?
C24 C23 C22 C21 175.1(3) . . . . ?
O3 C22 C21 C16 -37.1(5) . . . . ?
C23 C22 C21 C16 142.5(4) . . . . ?
O3 C22 C21 C20 141.2(4) . . . . ?
C23 C22 C21 C20 -39.2(5) . . . . ?
C20 C21 C16 F11 176.4(3) . . . . ?
C22 C21 C16 F11 -5.2(5) . . . . ?
C20 C21 C16 C17 -1.0(5) . . . . ?
C22 C21 C16 C17 177.4(3) . . . . ?
F11 C16 C17 F12 -0.3(5) . . . . ?
C21 C16 C17 F12 177.2(3) . . . . ?
F11 C16 C17 C18 -178.3(3) . . . . ?
C21 C16 C17 C18 -0.9(6) . . . . ?
F12 C17 C18 F13 4.7(5) . . . . ?
C16 C17 C18 F13 -177.3(3) . . . . ?
F12 C17 C18 C19 -175.6(3) . . . . ?
C16 C17 C18 C19 2.5(6) . . . . ?
F13 C18 C19 F14 -2.9(5) . . . . ?
C17 C18 C19 F14 177.4(3) . . . . ?
F13 C18 C19 C20 177.6(3) . . . . ?
C17 C18 C19 C20 -2.2(6) . . . . ?
F14 C19 C20 F15 1.9(5) . . . . ?
C18 C19 C20 F15 -178.5(3) . . . . ?
F14 C19 C20 C21 -179.3(3) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C16 C21 C20 F15 180.0(3) . . . . ?
C22 C21 C20 F15 1.6(6) . . . . ?
C16 C21 C20 C19 1.3(6) . . . . ?
C22 C21 C20 C19 -177.1(3) . . . . ?
C8 C9 O2 Fe1 12.8(5) . . . . ?
C10 C9 O2 Fe1 -169.0(2) . . . . ?
C8 C7 O1 Fe1 -12.5(5) . . . . ?
C6 C7 O1 Fe1 168.0(2) . . . . ?
C23 C24 O4 Fe1 -2.6(5) . . . . ?
C25 C24 O4 Fe1 177.2(2) . . . . ?
C23 C22 O3 Fe1 11.8(5) . . . . ?
C21 C22 O3 Fe1 -168.5(2) . . . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_180416A_a
_database_code_depnum_ccdc_archive 'CCDC 1906903'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H10 F40 Fe2 O10, 2(C7 H8), C7'
_chemical_formula_sum            'C83 H26 F40 Fe2 O10'
_chemical_formula_weight         2054.74

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'
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'
O O 0.0106 0.0060 '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                   10.8372(5)
_cell_length_b                   12.9126(7)
_cell_length_c                   15.3274(8)
_cell_angle_alpha                85.825(2)
_cell_angle_beta                 71.703(2)
_cell_angle_gamma                80.802(2)
_cell_volume                     2009.65(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    170
_cell_measurement_reflns_used    391
_cell_measurement_theta_min      3.9894
_cell_measurement_theta_max      26.6185

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   'not measured'
_exptl_transmission_factor_max   'not measured'
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.514
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.89

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            23209
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.735
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7083
_reflns_number_gt                6287
_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 Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+1.4104P] 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         7083
_refine_ls_number_parameters     630
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.021
_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
C1 C 0.2371(2) 0.75915(17) 0.82435(15) 0.0300(5) Uani 1 1 d . . . . .
C2 C 0.1796(2) 0.84381(18) 0.87930(17) 0.0397(6) Uani 1 1 d . . . . .
C3 C 0.2292(3) 0.86420(19) 0.94726(17) 0.0437(6) Uani 1 1 d . . . . .
C4 C 0.3358(3) 0.7995(2) 0.95978(16) 0.0406(6) Uani 1 1 d . . . . .
C5 C 0.3925(2) 0.71430(18) 0.90479(15) 0.0328(5) Uani 1 1 d . . . . .
C6 C 0.3454(2) 0.69199(16) 0.83498(14) 0.0271(4) Uani 1 1 d . . . . .
C7 C 0.4079(2) 0.60256(16) 0.77129(14) 0.0252(4) Uani 1 1 d . . . . .
C8 C 0.4312(2) 0.50127(17) 0.80627(14) 0.0274(4) Uani 1 1 d . . . . .
H8 H 0.421330 0.491277 0.869990 0.033 Uiso 1 1 calc R U . . .
C9 C 0.46861(19) 0.41421(16) 0.75027(14) 0.0254(4) Uani 1 1 d . . . . .
C10 C 0.4744(2) 0.30557(16) 0.79284(15) 0.0290(5) Uani 1 1 d . . . . .
C11 C 0.5782(2) 0.22852(17) 0.75538(15) 0.0326(5) Uani 1 1 d . . . . .
C12 C 0.5833(3) 0.12642(18) 0.78972(18) 0.0427(6) Uani 1 1 d . . . . .
C13 C 0.4807(3) 0.0997(2) 0.8628(2) 0.0494(7) Uani 1 1 d . . . . .
C14 C 0.3769(3) 0.1736(2) 0.9019(2) 0.0493(7) Uani 1 1 d . . . . .
C15 C 0.3746(2) 0.27519(19) 0.86753(17) 0.0392(6) Uani 1 1 d . . . . .
C16 C 0.6596(2) 0.86109(16) 0.39458(14) 0.0259(4) Uani 1 1 d . . . . .
C17 C 0.6599(2) 0.96056(17) 0.35527(15) 0.0296(5) Uani 1 1 d . . . . .
C18 C 0.6590(2) 1.04481(16) 0.40585(16) 0.0317(5) Uani 1 1 d . . . . .
C19 C 0.6596(2) 1.02895(16) 0.49545(16) 0.0293(5) Uani 1 1 d . . . . .
C20 C 0.6616(2) 0.92910(16) 0.53333(14) 0.0266(4) Uani 1 1 d . . . . .
C21 C 0.66176(19) 0.84229(15) 0.48487(14) 0.0233(4) Uani 1 1 d . . . . .
C22 C 0.6624(2) 0.73390(15) 0.52802(14) 0.0233(4) Uani 1 1 d . . . . .
C23 C 0.7499(2) 0.70274(16) 0.57808(15) 0.0295(5) Uani 1 1 d . . . . .
H23 H 0.801409 0.752099 0.586221 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7651(2) 0.60286(16) 0.61654(14) 0.0255(4) Uani 1 1 d . . . . .
C25 C 0.8658(2) 0.57713(17) 0.66610(15) 0.0289(5) Uani 1 1 d . . . . .
C26 C 0.9619(2) 0.49076(19) 0.64469(16) 0.0362(5) Uani 1 1 d . . . . .
C27 C 1.0546(2) 0.4679(2) 0.6904(2) 0.0494(7) Uani 1 1 d . . . . .
C28 C 1.0497(3) 0.5300(3) 0.7607(2) 0.0513(8) Uani 1 1 d . . . . .
C29 C 0.9536(3) 0.6138(2) 0.78566(18) 0.0470(7) Uani 1 1 d . . . . .
C30 C 0.8641(2) 0.6386(2) 0.73757(16) 0.0364(5) Uani 1 1 d . . . . .
C31 C 0.2863(2) 0.63739(17) 0.53387(16) 0.0320(5) Uani 1 1 d . . . . .
H31A H 0.320698 0.693937 0.491475 0.048 Uiso 1 1 calc R U . . .
H31B H 0.254041 0.662741 0.596913 0.048 Uiso 1 1 calc R U . . .
H31C H 0.213983 0.615068 0.517831 0.048 Uiso 1 1 calc R U . . .
C32 C 0.8515(3) 0.3084(3) 0.8295(2) 0.0575(8) Uani 1 1 d . . . . .
H32 H 0.848233 0.268021 0.781063 0.069 Uiso 1 1 calc R U . . .
C33 C 0.7605(3) 0.3964(3) 0.8565(2) 0.0596(8) Uani 1 1 d . . . . .
H33 H 0.695005 0.416323 0.826854 0.072 Uiso 1 1 calc R U . . .
C34 C 0.7642(3) 0.4550(2) 0.9256(2) 0.0557(8) Uani 1 1 d . . . . .
H34 H 0.701384 0.515964 0.944002 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8581(3) 0.4267(2) 0.96903(18) 0.0493(7) Uani 1 1 d . . . . .
H35 H 0.860039 0.467627 1.017495 0.059 Uiso 1 1 calc R U . . .
C36 C 0.9490(3) 0.3391(2) 0.94219(18) 0.0465(6) Uani 1 1 d . . . . .
H36 H 1.014019 0.320036 0.972315 0.056 Uiso 1 1 calc R U . . .
C37 C 0.9480(3) 0.2774(2) 0.8715(2) 0.0502(7) Uani 1 1 d . . . . .
C38 C 1.0496(4) 0.1820(3) 0.8413(3) 0.0798(11) Uani 1 1 d . . . . .
H38A H 1.019886 0.137879 0.804725 0.120 Uiso 1 1 calc R U . . .
H38B H 1.061899 0.141978 0.895477 0.120 Uiso 1 1 calc R U . . .
H38C H 1.133013 0.204169 0.803973 0.120 Uiso 1 1 calc R U . . .
F1 F 0.18370(13) 0.74071(10) 0.76010(9) 0.0366(3) Uani 1 1 d . . . . .
F2 F 0.07358(16) 0.90562(12) 0.86738(12) 0.0594(4) Uani 1 1 d . . . . .
F3 F 0.17253(19) 0.94596(13) 1.00169(12) 0.0675(5) Uani 1 1 d . . . . .
F4 F 0.38504(18) 0.81957(14) 1.02606(10) 0.0597(5) Uani 1 1 d . . . . .
F5 F 0.49725(14) 0.65343(12) 0.91885(10) 0.0464(4) Uani 1 1 d . . . . .
F6 F 0.68172(14) 0.25187(11) 0.68537(9) 0.0428(3) Uani 1 1 d . . . . .
F7 F 0.6880(2) 0.05509(12) 0.75376(12) 0.0641(5) Uani 1 1 d . . . . .
F8 F 0.4848(2) 0.00092(12) 0.89594(14) 0.0741(6) Uani 1 1 d . . . . .
F9 F 0.27725(19) 0.14830(15) 0.97388(14) 0.0785(6) Uani 1 1 d . . . . .
F10 F 0.26966(14) 0.34515(13) 0.90818(12) 0.0568(4) Uani 1 1 d . . . . .
F11 F 0.65829(13) 0.78261(9) 0.34319(8) 0.0347(3) Uani 1 1 d . . . . .
F12 F 0.65930(15) 0.97627(11) 0.26777(9) 0.0454(4) Uani 1 1 d . . . . .
F13 F 0.65378(15) 1.14128(10) 0.36893(10) 0.0471(4) Uani 1 1 d . . . . .
F14 F 0.65359(14) 1.11090(10) 0.54602(10) 0.0418(3) Uani 1 1 d . . . . .
F15 F 0.65622(14) 0.91877(10) 0.62193(9) 0.0391(3) Uani 1 1 d . . . . .
F16 F 0.96796(15) 0.42799(11) 0.57726(11) 0.0505(4) Uani 1 1 d . . . . .
F17 F 1.14824(16) 0.38487(15) 0.66659(14) 0.0741(6) Uani 1 1 d . . . . .
F18 F 1.13880(17) 0.50650(17) 0.80560(14) 0.0786(6) Uani 1 1 d . . . . .
F19 F 0.94471(19) 0.67101(16) 0.85739(11) 0.0678(5) Uani 1 1 d . . . . .
F20 F 0.76987(16) 0.72049(12) 0.76501(10) 0.0499(4) Uani 1 1 d . . . . .
Fe1 Fe 0.53549(3) 0.54188(2) 0.57767(2) 0.02230(9) Uani 1 1 d . . . . .
O1 O 0.43024(15) 0.62803(11) 0.68676(10) 0.0288(3) Uani 1 1 d . . . . .
O2 O 0.49765(15) 0.41702(11) 0.66365(10) 0.0283(3) Uani 1 1 d . . . . .
O3 O 0.58407(14) 0.67913(10) 0.51412(9) 0.0246(3) Uani 1 1 d . . . . .
O4 O 0.70158(14) 0.52926(11) 0.61352(10) 0.0281(3) Uani 1 1 d . . . . .
O5 O 0.38835(13) 0.55058(10) 0.52715(9) 0.0236(3) Uani 1 1 d . . . . .
C39 C 0.9711(6) 0.0661(6) 0.5641(5) 0.108(3) Uani 0.5 1 d G U P . .
C40 C 0.9625(6) 0.1403(4) 0.4951(7) 0.112(3) Uani 0.5 1 d G U P . .
C41 C 0.9825(8) 0.1084(7) 0.4064(6) 0.117(4) Uani 0.5 1 d G U P . .
C42 C 1.0112(7) 0.0022(8) 0.3867(5) 0.126(3) Uani 0.5 1 d G U P . .
C43 C 1.0199(7) -0.0720(5) 0.4557(6) 0.106(3) Uani 0.5 1 d G U P . .
C44 C 0.9999(7) -0.0401(5) 0.5444(5) 0.091(2) Uani 0.5 1 d G U P . .
C45 C 1.0035(14) -0.1076(15) 0.6283(13) 0.192(9) Uani 0.5 1 d . . 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
C1 F1 1.341(3) . ?
C1 C2 1.371(3) . ?
C1 C6 1.389(3) . ?
C2 F2 1.344(3) . ?
C2 C3 1.371(4) . ?
C3 F3 1.337(3) . ?
C3 C4 1.370(4) . ?
C4 F4 1.345(3) . ?
C4 C5 1.375(3) . ?
C5 F5 1.341(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.498(3) . ?
C7 O1 1.269(2) . ?
C7 C8 1.393(3) . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 O2 1.264(2) . ?
C9 C10 1.504(3) . ?
C10 C11 1.380(3) . ?
C10 C15 1.388(3) . ?
C11 F6 1.344(3) . ?
C11 C12 1.383(3) . ?
C12 F7 1.337(3) . ?
C12 C13 1.377(4) . ?
C13 F8 1.337(3) . ?
C13 C14 1.360(4) . ?
C14 F9 1.343(3) . ?
C14 C15 1.377(3) . ?
C15 F10 1.344(3) . ?
C16 F11 1.332(2) . ?
C16 C17 1.378(3) . ?
C16 C21 1.395(3) . ?
C17 F12 1.344(2) . ?
C17 C18 1.378(3) . ?
C18 F13 1.330(2) . ?
C18 C19 1.376(3) . ?
C19 F14 1.338(2) . ?
C19 C20 1.375(3) . ?
C20 F15 1.339(2) . ?
C20 C21 1.388(3) . ?
C21 C22 1.504(3) . ?
C22 O3 1.263(2) . ?
C22 C23 1.392(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 O4 1.270(2) . ?
C24 C25 1.499(3) . ?
C25 C26 1.380(3) . ?
C25 C30 1.393(3) . ?
C26 F16 1.339(3) . ?
C26 C27 1.379(4) . ?
C27 F17 1.338(3) . ?
C27 C28 1.373(4) . ?
C28 F18 1.338(3) . ?
C28 C29 1.360(4) . ?
C29 F19 1.339(3) . ?
C29 C30 1.379(3) . ?
C30 F20 1.337(3) . ?
C31 O5 1.428(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.375(5) . ?
C32 C37 1.385(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.361(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.508(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Fe1 O5 1.9543(14) 2_666 ?
Fe1 O5 1.9647(14) . ?
Fe1 O1 2.0005(14) . ?
Fe1 O2 2.0166(14) . ?
Fe1 O4 2.0205(14) . ?
Fe1 O3 2.0228(13) . ?
C39 C43 0.296(16) 2_756 ?
C39 C42 1.151(17) 2_756 ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C39 C44 1.642(14) 2_756 ?
C40 C43 1.150(16) 2_756 ?
C40 C41 1.3900 . ?
C40 C44 1.414(14) 2_756 ?
C40 C45 1.88(3) 2_756 ?
C41 C45 0.51(2) 2_756 ?
C41 C44 1.150(11) 2_756 ?
C41 C42 1.3900 . ?
C42 C44 1.159(15) 2_756 ?
C42 C45 1.36(2) 2_756 ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C43 C44 1.428(13) 2_756 ?
C44 C45 1.508(15) . ?
C44 C44 1.648(11) 2_756 ?

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
F1 C1 C2 117.9(2) . . ?
F1 C1 C6 119.98(19) . . ?
C2 C1 C6 122.1(2) . . ?
F2 C2 C1 120.0(2) . . ?
F2 C2 C3 120.2(2) . . ?
C1 C2 C3 119.8(2) . . ?
F3 C3 C4 120.3(2) . . ?
F3 C3 C2 120.1(3) . . ?
C4 C3 C2 119.6(2) . . ?
F4 C4 C3 119.7(2) . . ?
F4 C4 C5 120.0(2) . . ?
C3 C4 C5 120.3(2) . . ?
F5 C5 C4 118.4(2) . . ?
F5 C5 C6 120.1(2) . . ?
C4 C5 C6 121.6(2) . . ?
C5 C6 C1 116.6(2) . . ?
C5 C6 C7 123.1(2) . . ?
C1 C6 C7 120.29(19) . . ?
O1 C7 C8 125.50(19) . . ?
O1 C7 C6 114.08(18) . . ?
C8 C7 C6 120.35(18) . . ?
C7 C8 C9 121.73(19) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
O2 C9 C8 125.59(19) . . ?
O2 C9 C10 114.62(18) . . ?
C8 C9 C10 119.78(18) . . ?
C11 C10 C15 116.3(2) . . ?
C11 C10 C9 120.7(2) . . ?
C15 C10 C9 122.9(2) . . ?
F6 C11 C10 120.37(19) . . ?
F6 C11 C12 117.3(2) . . ?
C10 C11 C12 122.3(2) . . ?
F7 C12 C13 120.3(2) . . ?
F7 C12 C11 120.4(3) . . ?
C13 C12 C11 119.2(2) . . ?
F8 C13 C14 120.3(3) . . ?
F8 C13 C12 119.5(3) . . ?
C14 C13 C12 120.2(2) . . ?
F9 C14 C13 120.5(2) . . ?
F9 C14 C15 119.8(3) . . ?
C13 C14 C15 119.7(3) . . ?
F10 C15 C14 117.4(2) . . ?
F10 C15 C10 120.3(2) . . ?
C14 C15 C10 122.3(2) . . ?
F11 C16 C17 117.84(18) . . ?
F11 C16 C21 120.67(18) . . ?
C17 C16 C21 121.48(19) . . ?
F12 C17 C18 119.53(19) . . ?
F12 C17 C16 120.25(19) . . ?
C18 C17 C16 120.2(2) . . ?
F13 C18 C19 120.2(2) . . ?
F13 C18 C17 120.1(2) . . ?
C19 C18 C17 119.66(19) . . ?
F14 C19 C20 120.5(2) . . ?
F14 C19 C18 119.93(19) . . ?
C20 C19 C18 119.52(19) . . ?
F15 C20 C19 117.01(18) . . ?
F15 C20 C21 120.32(18) . . ?
C19 C20 C21 122.6(2) . . ?
C20 C21 C16 116.52(18) . . ?
C20 C21 C22 121.67(18) . . ?
C16 C21 C22 121.80(18) . . ?
O3 C22 C23 126.17(18) . . ?
O3 C22 C21 116.35(17) . . ?
C23 C22 C21 117.48(17) . . ?
C24 C23 C22 122.86(19) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
O4 C24 C23 126.04(19) . . ?
O4 C24 C25 115.89(18) . . ?
C23 C24 C25 118.07(18) . . ?
C26 C25 C30 117.1(2) . . ?
C26 C25 C24 121.8(2) . . ?
C30 C25 C24 121.0(2) . . ?
F16 C26 C27 118.6(2) . . ?
F16 C26 C25 120.0(2) . . ?
C27 C26 C25 121.4(2) . . ?
F17 C27 C28 120.2(3) . . ?
F17 C27 C26 120.0(3) . . ?
C28 C27 C26 119.9(3) . . ?
F18 C28 C29 120.2(3) . . ?
F18 C28 C27 119.5(3) . . ?
C29 C28 C27 120.3(2) . . ?
F19 C29 C28 120.2(2) . . ?
F19 C29 C30 120.1(3) . . ?
C28 C29 C30 119.7(3) . . ?
F20 C30 C29 118.0(2) . . ?
F20 C30 C25 120.3(2) . . ?
C29 C30 C25 121.6(2) . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 121.3(3) . . ?
C33 C32 H32 119.4 . . ?
C37 C32 H32 119.4 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 121.3(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C32 C37 C36 117.3(3) . . ?
C32 C37 C38 121.6(3) . . ?
C36 C37 C38 121.0(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 Fe1 O5 78.42(6) 2_666 . ?
O5 Fe1 O1 170.71(6) 2_666 . ?
O5 Fe1 O1 93.85(6) . . ?
O5 Fe1 O2 90.63(6) 2_666 . ?
O5 Fe1 O2 98.74(6) . . ?
O1 Fe1 O2 85.42(6) . . ?
O5 Fe1 O4 95.26(6) 2_666 . ?
O5 Fe1 O4 172.86(6) . . ?
O1 Fe1 O4 92.73(6) . . ?
O2 Fe1 O4 84.52(6) . . ?
O5 Fe1 O3 99.07(6) 2_666 . ?
O5 Fe1 O3 91.10(6) . . ?
O1 Fe1 O3 86.11(6) . . ?
O2 Fe1 O3 167.41(6) . . ?
O4 Fe1 O3 86.59(6) . . ?
C7 O1 Fe1 128.12(13) . . ?
C9 O2 Fe1 127.74(13) . . ?
C22 O3 Fe1 127.25(13) . . ?
C24 O4 Fe1 127.06(13) . . ?
C31 O5 Fe1 125.30(12) . 2_666 ?
C31 O5 Fe1 126.26(12) . . ?
Fe1 O5 Fe1 101.58(6) 2_666 . ?
C43 C39 C42 140(3) 2_756 2_756 ?
C43 C39 C40 32(3) 2_756 . ?
C42 C39 C40 172.1(10) 2_756 . ?
C43 C39 C44 91(3) 2_756 . ?
C42 C39 C44 53.3(10) 2_756 . ?
C40 C39 C44 120.0 . . ?
C43 C39 C44 29(2) 2_756 2_756 ?
C42 C39 C44 118.0(11) 2_756 2_756 ?
C40 C39 C44 54.8(4) . 2_756 ?
C44 C39 C44 65.2(4) . 2_756 ?
C43 C40 C39 7.9(6) 2_756 . ?
C43 C40 C41 113.1(7) 2_756 . ?
C39 C40 C41 120.0 . . ?
C43 C40 C44 64.7(6) 2_756 2_756 ?
C39 C40 C44 71.7(5) . 2_756 ?
C41 C40 C44 48.4(5) . 2_756 ?
C43 C40 C45 116.8(11) 2_756 2_756 ?
C39 C40 C45 124.0(7) . 2_756 ?
C41 C40 C45 5.0(7) . 2_756 ?
C44 C40 C45 52.3(8) 2_756 2_756 ?
C45 C41 C44 127(3) 2_756 2_756 ?
C45 C41 C42 76(3) 2_756 . ?
C44 C41 C42 53.3(8) 2_756 . ?
C45 C41 C40 161(3) 2_756 . ?
C44 C41 C40 66.9(7) 2_756 . ?
C42 C41 C40 120.0 . . ?
C39 C42 C44 74.0(8) 2_756 2_756 ?
C39 C42 C45 146.7(14) 2_756 2_756 ?
C44 C42 C45 73.2(13) 2_756 2_756 ?
C39 C42 C41 126.7(7) 2_756 . ?
C44 C42 C41 52.7(6) 2_756 . ?
C45 C42 C41 21.2(11) 2_756 . ?
C39 C42 C43 7.9(6) 2_756 . ?
C44 C42 C43 67.5(6) 2_756 . ?
C45 C42 C43 140.6(11) 2_756 . ?
C41 C42 C43 120.0 . . ?
C39 C43 C40 140(3) 2_756 2_756 ?
C39 C43 C42 32(2) 2_756 . ?
C40 C43 C42 172.1(11) 2_756 . ?
C39 C43 C44 145(2) 2_756 . ?
C40 C43 C44 66.9(11) 2_756 . ?
C42 C43 C44 120.0 . . ?
C39 C43 C44 77(2) 2_756 2_756 ?
C40 C43 C44 137.8(14) 2_756 2_756 ?
C42 C43 C44 48.5(5) . 2_756 ?
C44 C43 C44 71.6(5) . 2_756 ?
C41 C44 C42 74.0(8) 2_756 2_756 ?
C41 C44 C43 113.1(14) 2_756 . ?
C42 C44 C43 171.6(10) 2_756 . ?
C41 C44 C39 126.7(14) 2_756 . ?
C42 C44 C39 52.7(10) 2_756 . ?
C43 C44 C39 120.0 . . ?
C41 C44 C40 64.7(7) 2_756 2_756 ?
C42 C44 C40 138.4(9) 2_756 2_756 ?
C43 C44 C40 48.4(9) . 2_756 ?
C39 C44 C40 167.9(9) . 2_756 ?
C41 C44 C43 137.8(14) 2_756 2_756 ?
C42 C44 C43 64.0(8) 2_756 2_756 ?
C43 C44 C43 108.4(6) . 2_756 ?
C39 C44 C43 12.0(6) . 2_756 ?
C40 C44 C43 155.9(11) 2_756 2_756 ?
C41 C44 C45 15.6(11) 2_756 . ?
C42 C44 C45 59.4(10) 2_756 . ?
C43 C44 C45 128.1(11) . . ?
C39 C44 C45 111.9(11) . . ?
C40 C44 C45 79.8(9) 2_756 . ?
C43 C44 C45 123.4(11) 2_756 . ?
C41 C44 C39 118.0(15) 2_756 2_756 ?
C42 C44 C39 165.7(12) 2_756 2_756 ?
C43 C44 C39 5.9(4) . 2_756 ?
C39 C44 C39 114.8(4) . 2_756 ?
C40 C44 C39 53.5(9) 2_756 2_756 ?
C43 C44 C39 103.1(8) 2_756 2_756 ?
C45 C44 C39 133.3(12) . 2_756 ?
C41 C44 C44 166.6(14) 2_756 2_756 ?
C42 C44 C44 117.0(10) 2_756 2_756 ?
C43 C44 C44 55.3(5) . 2_756 ?
C39 C44 C44 64.8(5) . 2_756 ?
C40 C44 C44 103.4(10) 2_756 2_756 ?
C43 C44 C44 53.1(4) 2_756 2_756 ?
C45 C44 C44 176.0(10) . 2_756 ?
C39 C44 C44 50.0(5) 2_756 2_756 ?
C41 C45 C42 83(2) 2_756 2_756 ?
C41 C45 C44 38(2) 2_756 . ?
C42 C45 C44 47.4(8) 2_756 . ?
C41 C45 C40 13.7(19) 2_756 2_756 ?
C42 C45 C40 95.0(10) 2_756 2_756 ?
C44 C45 C40 47.9(7) . 2_756 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 F2 -0.4(3) . . . . ?
C6 C1 C2 F2 -178.9(2) . . . . ?
F1 C1 C2 C3 178.5(2) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
F2 C2 C3 F3 -0.3(4) . . . . ?
C1 C2 C3 F3 -179.3(2) . . . . ?
F2 C2 C3 C4 178.8(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
F3 C3 C4 F4 -1.3(4) . . . . ?
C2 C3 C4 F4 179.7(2) . . . . ?
F3 C3 C4 C5 178.8(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
F4 C4 C5 F5 -0.4(3) . . . . ?
C3 C4 C5 F5 179.5(2) . . . . ?
F4 C4 C5 C6 -179.1(2) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
F5 C5 C6 C1 -179.54(19) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
F5 C5 C6 C7 -1.2(3) . . . . ?
C4 C5 C6 C7 177.4(2) . . . . ?
F1 C1 C6 C5 -177.99(19) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
F1 C1 C6 C7 3.7(3) . . . . ?
C2 C1 C6 C7 -177.9(2) . . . . ?
C5 C6 C7 O1 -130.0(2) . . . . ?
C1 C6 C7 O1 48.3(3) . . . . ?
C5 C6 C7 C8 52.8(3) . . . . ?
C1 C6 C7 C8 -128.9(2) . . . . ?
O1 C7 C8 C9 -7.7(3) . . . . ?
C6 C7 C8 C9 169.22(19) . . . . ?
C7 C8 C9 O2 7.4(3) . . . . ?
C7 C8 C9 C10 -171.50(19) . . . . ?
O2 C9 C10 C11 44.2(3) . . . . ?
C8 C9 C10 C11 -136.8(2) . . . . ?
O2 C9 C10 C15 -132.1(2) . . . . ?
C8 C9 C10 C15 46.8(3) . . . . ?
C15 C10 C11 F6 -177.23(19) . . . . ?
C9 C10 C11 F6 6.2(3) . . . . ?
C15 C10 C11 C12 0.1(3) . . . . ?
C9 C10 C11 C12 -176.5(2) . . . . ?
F6 C11 C12 F7 0.1(3) . . . . ?
C10 C11 C12 F7 -177.4(2) . . . . ?
F6 C11 C12 C13 178.6(2) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
F7 C12 C13 F8 -1.9(4) . . . . ?
C11 C12 C13 F8 179.7(2) . . . . ?
F7 C12 C13 C14 177.1(2) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
F8 C13 C14 F9 -0.3(4) . . . . ?
C12 C13 C14 F9 -179.2(2) . . . . ?
F8 C13 C14 C15 179.4(2) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
F9 C14 C15 F10 -0.7(4) . . . . ?
C13 C14 C15 F10 179.6(2) . . . . ?
F9 C14 C15 C10 -179.5(2) . . . . ?
C13 C14 C15 C10 0.9(4) . . . . ?
C11 C10 C15 F10 -179.9(2) . . . . ?
C9 C10 C15 F10 -3.4(3) . . . . ?
C11 C10 C15 C14 -1.1(3) . . . . ?
C9 C10 C15 C14 175.4(2) . . . . ?
F11 C16 C17 F12 -0.2(3) . . . . ?
C21 C16 C17 F12 179.21(19) . . . . ?
F11 C16 C17 C18 178.92(19) . . . . ?
C21 C16 C17 C18 -1.6(3) . . . . ?
F12 C17 C18 F13 1.9(3) . . . . ?
C16 C17 C18 F13 -177.24(19) . . . . ?
F12 C17 C18 C19 -179.95(19) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
F13 C18 C19 F14 0.7(3) . . . . ?
C17 C18 C19 F14 -177.4(2) . . . . ?
F13 C18 C19 C20 178.32(19) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
F14 C19 C20 F15 0.5(3) . . . . ?
C18 C19 C20 F15 -177.11(19) . . . . ?
F14 C19 C20 C21 177.00(19) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
F15 C20 C21 C16 176.29(18) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
F15 C20 C21 C22 -2.9(3) . . . . ?
C19 C20 C21 C22 -179.33(19) . . . . ?
F11 C16 C21 C20 -179.33(18) . . . . ?
C17 C16 C21 C20 1.2(3) . . . . ?
F11 C16 C21 C22 -0.1(3) . . . . ?
C17 C16 C21 C22 -179.57(19) . . . . ?
C20 C21 C22 O3 135.0(2) . . . . ?
C16 C21 C22 O3 -44.1(3) . . . . ?
C20 C21 C22 C23 -45.9(3) . . . . ?
C16 C21 C22 C23 135.0(2) . . . . ?
O3 C22 C23 C24 2.8(4) . . . . ?
C21 C22 C23 C24 -176.2(2) . . . . ?
C22 C23 C24 O4 -1.7(4) . . . . ?
C22 C23 C24 C25 177.8(2) . . . . ?
O4 C24 C25 C26 52.9(3) . . . . ?
C23 C24 C25 C26 -126.7(2) . . . . ?
O4 C24 C25 C30 -125.6(2) . . . . ?
C23 C24 C25 C30 54.9(3) . . . . ?
C30 C25 C26 F16 179.3(2) . . . . ?
C24 C25 C26 F16 0.8(3) . . . . ?
C30 C25 C26 C27 -1.8(3) . . . . ?
C24 C25 C26 C27 179.7(2) . . . . ?
F16 C26 C27 F17 0.4(4) . . . . ?
C25 C26 C27 F17 -178.5(2) . . . . ?
F16 C26 C27 C28 -179.1(2) . . . . ?
C25 C26 C27 C28 2.0(4) . . . . ?
F17 C27 C28 F18 -0.4(4) . . . . ?
C26 C27 C28 F18 179.0(2) . . . . ?
F17 C27 C28 C29 -179.2(2) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
F18 C28 C29 F19 -2.4(4) . . . . ?
C27 C28 C29 F19 176.4(2) . . . . ?
F18 C28 C29 C30 178.6(2) . . . . ?
C27 C28 C29 C30 -2.6(4) . . . . ?
F19 C29 C30 F20 0.0(3) . . . . ?
C28 C29 C30 F20 179.0(2) . . . . ?
F19 C29 C30 C25 -176.2(2) . . . . ?
C28 C29 C30 C25 2.8(4) . . . . ?
C26 C25 C30 F20 -176.7(2) . . . . ?
C24 C25 C30 F20 1.8(3) . . . . ?
C26 C25 C30 C29 -0.7(3) . . . . ?
C24 C25 C30 C29 177.9(2) . . . . ?
C37 C32 C33 C34 0.1(4) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C33 C32 C37 C36 0.0(4) . . . . ?
C33 C32 C37 C38 -179.0(3) . . . . ?
C35 C36 C37 C32 0.1(4) . . . . ?
C35 C36 C37 C38 179.1(3) . . . . ?
C8 C7 O1 Fe1 -13.2(3) . . . . ?
C6 C7 O1 Fe1 169.73(13) . . . . ?
C8 C9 O2 Fe1 13.6(3) . . . . ?
C10 C9 O2 Fe1 -167.52(13) . . . . ?
C23 C22 O3 Fe1 12.3(3) . . . . ?
C21 C22 O3 Fe1 -168.69(13) . . . . ?
C23 C24 O4 Fe1 -14.3(3) . . . . ?
C25 C24 O4 Fe1 166.11(14) . . . . ?
C44 C39 C40 C43 -31(4) . . . 2_756 ?
C44 C39 C40 C43 -27(4) 2_756 . . 2_756 ?
C43 C39 C40 C41 31(4) 2_756 . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C44 C39 C40 C41 3.4(5) 2_756 . . . ?
C43 C39 C40 C44 27(4) 2_756 . . 2_756 ?
C44 C39 C40 C44 -3.4(5) . . . 2_756 ?
C43 C39 C40 C45 27(4) 2_756 . . 2_756 ?
C44 C39 C40 C45 -3.5(8) . . . 2_756 ?
C44 C39 C40 C45 -0.1(6) 2_756 . . 2_756 ?
C43 C40 C41 C45 -140(7) 2_756 . . 2_756 ?
C39 C40 C41 C45 -144(7) . . . 2_756 ?
C44 C40 C41 C45 -140(7) 2_756 . . 2_756 ?
C43 C40 C41 C44 0.0(5) 2_756 . . 2_756 ?
C39 C40 C41 C44 -4.4(6) . . . 2_756 ?
C45 C40 C41 C44 140(7) 2_756 . . 2_756 ?
C43 C40 C41 C42 4.4(6) 2_756 . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C44 C40 C41 C42 4.4(6) 2_756 . . . ?
C45 C40 C41 C42 144(7) 2_756 . . . ?
C45 C41 C42 C39 164(3) 2_756 . . 2_756 ?
C44 C41 C42 C39 0.0(4) 2_756 . . 2_756 ?
C40 C41 C42 C39 -5.0(6) . . . 2_756 ?
C45 C41 C42 C44 164(3) 2_756 . . 2_756 ?
C40 C41 C42 C44 -5.0(7) . . . 2_756 ?
C44 C41 C42 C45 -164(3) 2_756 . . 2_756 ?
C40 C41 C42 C45 -169(2) . . . 2_756 ?
C45 C41 C42 C43 169(2) 2_756 . . . ?
C44 C41 C42 C43 5.0(7) 2_756 . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C44 C42 C43 C39 -145(4) 2_756 . . 2_756 ?
C45 C42 C43 C39 -143(5) 2_756 . . 2_756 ?
C41 C42 C43 C39 -149(4) . . . 2_756 ?
C39 C42 C43 C44 149(4) 2_756 . . . ?
C44 C42 C43 C44 4.3(6) 2_756 . . . ?
C45 C42 C43 C44 6.4(14) 2_756 . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C39 C42 C43 C44 145(4) 2_756 . . 2_756 ?
C45 C42 C43 C44 2.0(11) 2_756 . . 2_756 ?
C41 C42 C43 C44 -4.3(6) . . . 2_756 ?
C39 C43 C44 C41 -147(4) 2_756 . . 2_756 ?
C40 C43 C44 C41 0.0(5) 2_756 . . 2_756 ?
C42 C43 C44 C41 -175.6(11) . . . 2_756 ?
C44 C43 C44 C41 -172.2(13) 2_756 . . 2_756 ?
C39 C43 C44 C39 29(4) 2_756 . . . ?
C40 C43 C44 C39 175.6(10) 2_756 . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C44 C43 C44 C39 3.4(4) 2_756 . . . ?
C39 C43 C44 C40 -147(4) 2_756 . . 2_756 ?
C42 C43 C44 C40 -175.6(10) . . . 2_756 ?
C44 C43 C44 C40 -172.2(12) 2_756 . . 2_756 ?
C39 C43 C44 C43 25(3) 2_756 . . 2_756 ?
C40 C43 C44 C43 172.2(13) 2_756 . . 2_756 ?
C42 C43 C44 C43 -3.4(5) . . . 2_756 ?
C44 C43 C44 C43 0.0(4) 2_756 . . 2_756 ?
C39 C43 C44 C45 -152(4) 2_756 . . . ?
C40 C43 C44 C45 -5.1(9) 2_756 . . . ?
C42 C43 C44 C45 179.3(10) . . . . ?
C44 C43 C44 C45 -177.3(10) 2_756 . . . ?
C40 C43 C44 C39 147(4) 2_756 . . 2_756 ?
C42 C43 C44 C39 -29(4) . . . 2_756 ?
C44 C43 C44 C39 -25(3) 2_756 . . 2_756 ?
C39 C43 C44 C44 25(3) 2_756 . . 2_756 ?
C40 C43 C44 C44 172.2(12) 2_756 . . 2_756 ?
C42 C43 C44 C44 -3.4(4) . . . 2_756 ?
C43 C39 C44 C41 159(3) 2_756 . . 2_756 ?
C42 C39 C44 C41 0.0(6) 2_756 . . 2_756 ?
C40 C39 C44 C41 175.0(13) . . . 2_756 ?
C44 C39 C44 C41 171.9(14) 2_756 . . 2_756 ?
C43 C39 C44 C42 159(3) 2_756 . . 2_756 ?
C40 C39 C44 C42 175.0(11) . . . 2_756 ?
C44 C39 C44 C42 171.9(12) 2_756 . . 2_756 ?
C43 C39 C44 C43 -16(2) 2_756 . . . ?
C42 C39 C44 C43 -175.0(11) 2_756 . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C44 C39 C44 C43 -3.1(4) 2_756 . . . ?
C43 C39 C44 C40 0(4) 2_756 . . 2_756 ?
C42 C39 C44 C40 -159(4) 2_756 . . 2_756 ?
C40 C39 C44 C40 16(4) . . . 2_756 ?
C44 C39 C44 C40 13(4) 2_756 . . 2_756 ?
C42 C39 C44 C43 -159(3) 2_756 . . 2_756 ?
C40 C39 C44 C43 16(2) . . . 2_756 ?
C44 C39 C44 C43 13(2) 2_756 . . 2_756 ?
C43 C39 C44 C45 165(3) 2_756 . . . ?
C42 C39 C44 C45 5.6(8) 2_756 . . . ?
C40 C39 C44 C45 -179.4(8) . . . . ?
C44 C39 C44 C45 177.5(8) 2_756 . . . ?
C43 C39 C44 C39 -13(2) 2_756 . . 2_756 ?
C42 C39 C44 C39 -171.9(14) 2_756 . . 2_756 ?
C40 C39 C44 C39 3.1(4) . . . 2_756 ?
C44 C39 C44 C39 0.0(3) 2_756 . . 2_756 ?
C43 C39 C44 C44 -13(2) 2_756 . . 2_756 ?
C42 C39 C44 C44 -171.9(12) 2_756 . . 2_756 ?
C40 C39 C44 C44 3.1(4) . . . 2_756 ?
C42 C44 C45 C41 -158(3) 2_756 . . 2_756 ?
C43 C44 C45 C41 18(3) . . . 2_756 ?
C39 C44 C45 C41 -163(3) . . . 2_756 ?
C40 C44 C45 C41 14(2) 2_756 . . 2_756 ?
C43 C44 C45 C41 -159(3) 2_756 . . 2_756 ?
C39 C44 C45 C41 14(3) 2_756 . . 2_756 ?
C41 C44 C45 C42 158(3) 2_756 . . 2_756 ?
C43 C44 C45 C42 175.5(11) . . . 2_756 ?
C39 C44 C45 C42 -5.2(7) . . . 2_756 ?
C40 C44 C45 C42 171.6(13) 2_756 . . 2_756 ?
C43 C44 C45 C42 -1.4(6) 2_756 . . 2_756 ?
C39 C44 C45 C42 171.7(16) 2_756 . . 2_756 ?
C41 C44 C45 C40 -14(2) 2_756 . . 2_756 ?
C42 C44 C45 C40 -171.6(13) 2_756 . . 2_756 ?
C43 C44 C45 C40 3.9(7) . . . 2_756 ?
C39 C44 C45 C40 -176.8(9) . . . 2_756 ?
C43 C44 C45 C40 -173.1(13) 2_756 . . 2_756 ?
C39 C44 C45 C40 0.1(7) 2_756 . . 2_756 ?

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_180704b1_a
_database_code_depnum_ccdc_archive 'CCDC 1906905'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H10 F40 Fe2 O10, 4(C7 H8 O), C7 O'
_chemical_formula_sum            'C97 H42 F40 Fe2 O15'
_chemical_formula_weight         2319.00

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'
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'
O O 0.0106 0.0060 '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                   13.1423(8)
_cell_length_b                   13.7532(6)
_cell_length_c                   14.2588(6)
_cell_angle_alpha                66.0600(10)
_cell_angle_beta                 80.465(2)
_cell_angle_gamma                81.042(2)
_cell_volume                     2311.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    107
_cell_measurement_theta_min      3.0317
_cell_measurement_theta_max      21.0840

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             1156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    0.462
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            26456
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8129
_reflns_number_gt                5273
_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       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0588P)²+4.3174P] 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         8129
_refine_ls_number_parameters     709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
C1 C 0.8997(4) 0.9394(4) -0.0441(4) 0.0259(13) Uani 1 1 d . . . . .
C2 C 0.9953(5) 0.9419(5) -0.1000(4) 0.0365(15) Uani 1 1 d . . . . .
C3 C 1.0604(4) 0.8484(5) -0.0803(4) 0.0349(15) Uani 1 1 d . . . . .
C4 C 1.0309(4) 0.7555(4) -0.0027(4) 0.0284(13) Uani 1 1 d . . . . .
C5 C 0.9347(4) 0.7558(4) 0.0540(4) 0.0239(12) Uani 1 1 d . . . . .
C6 C 0.8666(4) 0.8473(4) 0.0349(4) 0.0199(12) Uani 1 1 d . . . . .
C7 C 0.7606(4) 0.8481(4) 0.0944(4) 0.0161(11) Uani 1 1 d . . . . .
C8 C 0.7535(4) 0.8089(4) 0.2019(4) 0.0196(12) Uani 1 1 d . . . . .
H8 H 0.814049 0.775616 0.235169 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6602(4) 0.8172(4) 0.2617(4) 0.0185(11) Uani 1 1 d . . . . .
C10 C 0.6586(4) 0.7887(4) 0.3744(4) 0.0193(12) Uani 1 1 d . . . . .
C11 C 0.5839(4) 0.7285(4) 0.4456(4) 0.0210(12) Uani 1 1 d . . . . .
C12 C 0.5751(4) 0.7096(4) 0.5495(4) 0.0257(13) Uani 1 1 d . . . . .
C13 C 0.6420(4) 0.7526(4) 0.5835(4) 0.0238(12) Uani 1 1 d . . . . .
C14 C 0.7180(4) 0.8110(4) 0.5164(4) 0.0244(13) Uani 1 1 d . . . . .
C15 C 0.7263(4) 0.8281(4) 0.4132(4) 0.0213(12) Uani 1 1 d . . . . .
C16 C 0.6310(4) 0.5269(4) 0.1502(4) 0.0187(11) Uani 1 1 d . . . . .
C17 C 0.6721(4) 0.4285(4) 0.1496(4) 0.0266(13) Uani 1 1 d . . . . .
C18 C 0.6098(5) 0.3640(4) 0.1364(4) 0.0265(13) Uani 1 1 d . . . . .
C19 C 0.5076(4) 0.3974(4) 0.1243(4) 0.0211(12) Uani 1 1 d . . . . .
C20 C 0.4673(4) 0.4948(4) 0.1268(4) 0.0222(12) Uani 1 1 d . . . . .
C21 C 0.5277(4) 0.5627(4) 0.1393(4) 0.0181(11) Uani 1 1 d . . . . .
C22 C 0.4858(4) 0.6713(4) 0.1384(4) 0.0181(11) Uani 1 1 d . . . . .
C23 C 0.3901(4) 0.6831(4) 0.1916(4) 0.0198(12) Uani 1 1 d . . . . .
H23 H 0.350717 0.623299 0.223743 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3487(4) 0.7794(4) 0.2002(4) 0.0190(11) Uani 1 1 d . . . . .
C25 C 0.2478(4) 0.7791(4) 0.2684(4) 0.0185(11) Uani 1 1 d . . . . .
C26 C 0.2431(4) 0.8034(4) 0.3548(4) 0.0233(12) Uani 1 1 d . . . . .
C27 C 0.1536(5) 0.7978(4) 0.4218(4) 0.0309(14) Uani 1 1 d . . . . .
C28 C 0.0671(4) 0.7675(5) 0.4032(4) 0.0321(14) Uani 1 1 d . . . . .
C29 C 0.0685(4) 0.7440(4) 0.3182(4) 0.0279(13) Uani 1 1 d . . . . .
C30 C 0.1580(4) 0.7492(4) 0.2529(4) 0.0218(12) Uani 1 1 d . . . . .
C31 C 0.5787(5) 1.0990(4) 0.0867(4) 0.0318(14) Uani 1 1 d . . . . .
H31A H 0.597144 1.052042 0.155803 0.048 Uiso 1 1 calc R U . . .
H31B H 0.539762 1.164966 0.088973 0.048 Uiso 1 1 calc R U . . .
H31C H 0.642050 1.116344 0.038557 0.048 Uiso 1 1 calc R U . . .
C32 C 0.6813(5) 0.4729(4) 0.5378(4) 0.0284(13) Uani 1 1 d . . . . .
H32 H 0.617522 0.461838 0.581421 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6938(5) 0.4561(4) 0.4484(4) 0.0344(15) Uani 1 1 d . . . . .
H33 H 0.638049 0.433346 0.430143 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7861(5) 0.4715(5) 0.3837(5) 0.0390(16) Uani 1 1 d . . . . .
H34 H 0.794356 0.458202 0.322327 0.047 Uiso 1 1 calc R U . . .
C35 C 0.8658(5) 0.5063(5) 0.4098(4) 0.0386(16) Uani 1 1 d . . . . .
H35 H 0.928898 0.518298 0.365289 0.046 Uiso 1 1 calc R U . . .
C36 C 0.8554(5) 0.5243(4) 0.5008(4) 0.0324(14) Uani 1 1 d . . . . .
H36 H 0.910688 0.548274 0.518401 0.039 Uiso 1 1 calc R U . . .
C37 C 0.7628(4) 0.5065(4) 0.5644(4) 0.0232(12) Uani 1 1 d . . . . .
C38 C 0.8270(4) 0.5482(4) 0.6916(4) 0.0295(13) Uani 1 1 d . . . . .
H38A H 0.885431 0.492891 0.698416 0.044 Uiso 1 1 calc R U . . .
H38B H 0.803942 0.552660 0.758882 0.044 Uiso 1 1 calc R U . . .
H38C H 0.848917 0.617286 0.641737 0.044 Uiso 1 1 calc R U . . .
O7 O 0.2035(4) 0.1007(4) 0.2508(4) 0.0579(14) Uani 1 1 d . . . . .
C39 C 0.1838(3) 0.2831(3) 0.1279(3) 0.0457(18) Uani 1 1 d G . . . .
H39 H 0.249141 0.276114 0.089947 0.055 Uiso 1 1 calc R U . . .
C40 C 0.1226(4) 0.3803(3) 0.0975(3) 0.0493(19) Uani 1 1 d G . . . .
H40 H 0.146152 0.439760 0.038810 0.059 Uiso 1 1 calc R U . . .
C41 C 0.0269(4) 0.3905(3) 0.1530(4) 0.056(2) Uani 1 1 d G . . . .
H41 H -0.014906 0.456952 0.132208 0.067 Uiso 1 1 calc R U . . .
C42 C -0.0076(3) 0.3035(4) 0.2388(4) 0.069(2) Uani 1 1 d G . . . .
H42 H -0.072976 0.310500 0.276744 0.083 Uiso 1 1 calc R U . . .
C43 C 0.0536(4) 0.2063(3) 0.2692(3) 0.055(2) Uani 1 1 d G . . . .
H43 H 0.030011 0.146853 0.327883 0.066 Uiso 1 1 calc R U . . .
C44 C 0.1493(3) 0.1961(3) 0.2137(3) 0.0466(18) Uani 1 1 d G . . . .
C45 C 0.3097(6) 0.0929(6) 0.2039(5) 0.0520(19) Uani 1 1 d . . . . .
H45A H 0.309927 0.106153 0.130936 0.078 Uiso 1 1 calc R U . . .
H45B H 0.343396 0.021214 0.239764 0.078 Uiso 1 1 calc R U . . .
H45C H 0.347447 0.146199 0.209288 0.078 Uiso 1 1 calc R U . . .
C46 C 0.4626(9) -0.0226(8) 0.4350(6) 0.033(5) Uani 0.5 1 d G . P . .
C47 C 0.3907(7) -0.0694(8) 0.5191(9) 0.044(3) Uani 0.5 1 d G . P . .
C48 C 0.4003(9) -0.0705(9) 0.6151(7) 0.032(6) Uani 0.5 1 d G . P . .
C49 C 0.4819(10) -0.0248(9) 0.6272(6) 0.039(3) Uani 0.5 1 d G . P . .
C50 C 0.5538(8) 0.0221(8) 0.5431(9) 0.035(5) Uani 0.5 1 d G . P . .
C51 C 0.5442(8) 0.0232(8) 0.4471(7) 0.036(3) Uani 0.5 1 d G . P . .
C52 C 0.6943(11) 0.1180(10) 0.3703(10) 0.044(3) Uani 0.5 1 d . . P . .
F1 F 0.8383(2) 1.0322(2) -0.0639(2) 0.0371(8) Uani 1 1 d . . . . .
F2 F 1.0249(3) 1.0335(3) -0.1749(3) 0.0606(12) Uani 1 1 d . . . . .
F3 F 1.1533(3) 0.8505(3) -0.1355(3) 0.0576(11) Uani 1 1 d . . . . .
F4 F 1.0944(3) 0.6653(3) 0.0167(3) 0.0395(9) Uani 1 1 d . . . . .
F5 F 0.9080(2) 0.6632(2) 0.1282(2) 0.0306(8) Uani 1 1 d . . . . .
F6 F 0.5179(2) 0.6837(2) 0.4159(2) 0.0283(7) Uani 1 1 d . . . . .
F7 F 0.5026(3) 0.6494(3) 0.6168(2) 0.0351(8) Uani 1 1 d . . . . .
F8 F 0.6341(3) 0.7341(3) 0.6845(2) 0.0364(8) Uani 1 1 d . . . . .
F9 F 0.7821(3) 0.8537(3) 0.5493(2) 0.0341(8) Uani 1 1 d . . . . .
F10 F 0.7984(2) 0.8903(2) 0.3487(2) 0.0284(7) Uani 1 1 d . . . . .
F11 F 0.6951(2) 0.5862(2) 0.1629(2) 0.0308(8) Uani 1 1 d . . . . .
F12 F 0.7729(3) 0.3957(2) 0.1617(3) 0.0393(9) Uani 1 1 d . . . . .
F13 F 0.6514(3) 0.2696(2) 0.1340(3) 0.0388(9) Uani 1 1 d . . . . .
F14 F 0.4477(3) 0.3364(2) 0.1087(2) 0.0296(8) Uani 1 1 d . . . . .
F15 F 0.3670(2) 0.5257(2) 0.1115(2) 0.0256(7) Uani 1 1 d . . . . .
F16 F 0.3273(2) 0.8293(3) 0.3767(2) 0.0346(8) Uani 1 1 d . . . . .
F17 F 0.1524(3) 0.8197(3) 0.5060(3) 0.0466(10) Uani 1 1 d . . . . .
F18 F -0.0204(3) 0.7602(3) 0.4698(3) 0.0481(10) Uani 1 1 d . . . . .
F19 F -0.0166(3) 0.7159(3) 0.2994(3) 0.0446(9) Uani 1 1 d . . . . .
F20 F 0.1585(2) 0.7253(2) 0.1701(2) 0.0302(8) Uani 1 1 d . . . . .
Fe1 Fe 0.53315(6) 0.89263(5) 0.08517(5) 0.0153(2) Uani 1 1 d . . . . .
O1 O 0.6862(3) 0.8892(2) 0.0399(2) 0.0166(8) Uani 1 1 d . . . . .
O2 O 0.5717(3) 0.8493(3) 0.2284(2) 0.0203(8) Uani 1 1 d . . . . .
O3 O 0.5463(3) 0.7444(2) 0.0896(2) 0.0184(8) Uani 1 1 d . . . . .
O4 O 0.3888(3) 0.8671(2) 0.1594(2) 0.0189(8) Uani 1 1 d . . . . .
O5 O 0.5164(3) 1.0460(2) 0.0528(2) 0.0166(8) Uani 1 1 d . . . . .
O6 O 0.7429(3) 0.5214(3) 0.6562(3) 0.0275(9) Uani 1 1 d . . . . .
O8 O 0.6116(12) 0.0718(12) 0.3570(12) 0.044(4) Uani 0.5 1 d . . 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
C1 F1 1.350(6) . ?
C1 C2 1.368(8) . ?
C1 C6 1.383(7) . ?
C2 F2 1.342(6) . ?
C2 C3 1.381(8) . ?
C3 F3 1.337(6) . ?
C3 C4 1.368(8) . ?
C4 F4 1.337(6) . ?
C4 C5 1.384(8) . ?
C5 F5 1.337(6) . ?
C5 C6 1.382(7) . ?
C6 C7 1.508(7) . ?
C7 O1 1.266(6) . ?
C7 C8 1.396(7) . ?
C8 C9 1.390(7) . ?
C8 H8 0.9500 . ?
C9 O2 1.276(6) . ?
C9 C10 1.489(6) . ?
C10 C11 1.385(7) . ?
C10 C15 1.396(7) . ?
C11 F6 1.346(6) . ?
C11 C12 1.384(7) . ?
C12 F7 1.347(6) . ?
C12 C13 1.376(8) . ?
C13 F8 1.345(5) . ?
C13 C14 1.367(8) . ?
C14 F9 1.335(6) . ?
C14 C15 1.381(7) . ?
C15 F10 1.342(6) . ?
C16 F11 1.339(6) . ?
C16 C17 1.378(7) . ?
C16 C21 1.383(7) . ?
C17 F12 1.347(6) . ?
C17 C18 1.381(8) . ?
C18 F13 1.339(6) . ?
C18 C19 1.366(8) . ?
C19 F14 1.337(6) . ?
C19 C20 1.375(7) . ?
C20 F15 1.345(6) . ?
C20 C21 1.395(7) . ?
C21 C22 1.504(6) . ?
C22 O3 1.275(6) . ?
C22 C23 1.381(7) . ?
C23 C24 1.396(7) . ?
C23 H23 0.9500 . ?
C24 O4 1.264(6) . ?
C24 C25 1.508(7) . ?
C25 C30 1.387(7) . ?
C25 C26 1.392(7) . ?
C26 F16 1.333(6) . ?
C26 C27 1.378(8) . ?
C27 F17 1.348(6) . ?
C27 C28 1.369(8) . ?
C28 F18 1.353(6) . ?
C28 C29 1.372(8) . ?
C29 F19 1.338(6) . ?
C29 C30 1.366(8) . ?
C30 F20 1.347(6) . ?
C31 O5 1.428(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.366(8) . ?
C32 C37 1.392(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(8) . ?
C36 H36 0.9500 . ?
C37 O6 1.383(6) . ?
C38 O6 1.441(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O7 C44 1.334(5) . ?
O7 C45 1.452(8) . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C50 0.350(19) 2_656 ?
C46 C49 1.10(2) 2_656 ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C46 C51 1.665(13) 2_656 ?
C47 C50 1.10(2) 2_656 ?
C47 C51 1.388(18) 2_656 ?
C47 C48 1.3900 . ?
C47 C52 1.725(18) 2_656 ?
C47 O8 1.75(2) 2_656 ?
C48 O8 0.40(2) 2_656 ?
C48 C51 1.099(19) 2_656 ?
C48 C49 1.3900 . ?
C48 C52 1.440(19) 2_656 ?
C49 C51 1.156(14) 2_656 ?
C49 C50 1.3900 . ?
C49 O8 1.42(3) 2_656 ?
C50 C51 1.3900 . ?
C50 C51 1.478(19) 2_656 ?
C51 O8 1.412(15) . ?
C51 C51 1.703(18) 2_656 ?
C52 O8 1.415(19) . ?
Fe1 O5 1.951(3) . ?
Fe1 O5 1.978(3) 2_675 ?
Fe1 O3 1.995(3) . ?
Fe1 O1 2.007(3) . ?
Fe1 O2 2.011(3) . ?
Fe1 O4 2.020(3) . ?

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
F1 C1 C2 118.0(5) . . ?
F1 C1 C6 119.3(5) . . ?
C2 C1 C6 122.6(5) . . ?
F2 C2 C1 120.6(5) . . ?
F2 C2 C3 120.1(5) . . ?
C1 C2 C3 119.3(5) . . ?
F3 C3 C4 120.6(5) . . ?
F3 C3 C2 119.4(5) . . ?
C4 C3 C2 120.1(5) . . ?
F4 C4 C3 119.9(5) . . ?
F4 C4 C5 120.7(5) . . ?
C3 C4 C5 119.4(5) . . ?
F5 C5 C6 120.2(5) . . ?
F5 C5 C4 117.7(4) . . ?
C6 C5 C4 122.1(5) . . ?
C5 C6 C1 116.5(5) . . ?
C5 C6 C7 122.6(5) . . ?
C1 C6 C7 120.8(4) . . ?
O1 C7 C8 126.3(5) . . ?
O1 C7 C6 115.4(4) . . ?
C8 C7 C6 118.2(4) . . ?
C9 C8 C7 121.7(5) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
O2 C9 C8 125.6(4) . . ?
O2 C9 C10 114.4(4) . . ?
C8 C9 C10 120.0(5) . . ?
C11 C10 C15 116.4(4) . . ?
C11 C10 C9 121.4(5) . . ?
C15 C10 C9 122.0(5) . . ?
F6 C11 C12 117.2(5) . . ?
F6 C11 C10 120.6(4) . . ?
C12 C11 C10 122.2(5) . . ?
F7 C12 C13 120.1(5) . . ?
F7 C12 C11 120.7(5) . . ?
C13 C12 C11 119.2(5) . . ?
F8 C13 C14 119.9(5) . . ?
F8 C13 C12 119.4(5) . . ?
C14 C13 C12 120.7(5) . . ?
F9 C14 C13 120.6(4) . . ?
F9 C14 C15 120.0(5) . . ?
C13 C14 C15 119.3(5) . . ?
F10 C15 C14 117.7(5) . . ?
F10 C15 C10 120.0(4) . . ?
C14 C15 C10 122.2(5) . . ?
F11 C16 C17 117.3(5) . . ?
F11 C16 C21 121.1(4) . . ?
C17 C16 C21 121.7(5) . . ?
F12 C17 C16 120.0(5) . . ?
F12 C17 C18 120.2(5) . . ?
C16 C17 C18 119.8(5) . . ?
F13 C18 C19 120.8(5) . . ?
F13 C18 C17 119.1(5) . . ?
C19 C18 C17 120.1(5) . . ?
F14 C19 C18 120.3(4) . . ?
F14 C19 C20 120.3(5) . . ?
C18 C19 C20 119.4(5) . . ?
F15 C20 C19 117.3(5) . . ?
F15 C20 C21 120.3(4) . . ?
C19 C20 C21 122.3(5) . . ?
C16 C21 C20 116.6(4) . . ?
C16 C21 C22 120.3(5) . . ?
C20 C21 C22 123.1(5) . . ?
O3 C22 C23 125.9(4) . . ?
O3 C22 C21 114.9(4) . . ?
C23 C22 C21 119.1(4) . . ?
C22 C23 C24 122.7(5) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
O4 C24 C23 126.7(5) . . ?
O4 C24 C25 115.8(4) . . ?
C23 C24 C25 117.4(4) . . ?
C30 C25 C26 116.7(5) . . ?
C30 C25 C24 122.8(5) . . ?
C26 C25 C24 120.3(5) . . ?
F16 C26 C27 118.2(5) . . ?
F16 C26 C25 120.1(5) . . ?
C27 C26 C25 121.6(5) . . ?
F17 C27 C28 120.6(5) . . ?
F17 C27 C26 120.1(5) . . ?
C28 C27 C26 119.3(5) . . ?
F18 C28 C27 119.5(5) . . ?
F18 C28 C29 119.8(6) . . ?
C27 C28 C29 120.7(5) . . ?
F19 C29 C30 120.2(5) . . ?
F19 C29 C28 120.5(5) . . ?
C30 C29 C28 119.3(5) . . ?
F20 C30 C29 118.7(5) . . ?
F20 C30 C25 119.0(5) . . ?
C29 C30 C25 122.3(5) . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 119.4(6) . . ?
C33 C32 H32 120.3 . . ?
C37 C32 H32 120.3 . . ?
C32 C33 C34 121.3(6) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 118.9(6) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 121.2(6) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 118.5(6) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 O6 124.0(5) . . ?
C36 C37 C32 120.7(5) . . ?
O6 C37 C32 115.2(5) . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 O7 C45 116.4(5) . . ?
C40 C39 C44 120.0 . . ?
C40 C39 H39 120.0 . . ?
C44 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
O7 C44 C43 115.5(4) . . ?
O7 C44 C39 124.5(4) . . ?
C43 C44 C39 120.0 . . ?
O7 C45 H45A 109.5 . . ?
O7 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O7 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C50 C46 C49 141(4) 2_656 2_656 ?
C50 C46 C47 30(3) 2_656 . ?
C49 C46 C47 171.0(13) 2_656 . ?
C50 C46 C51 98(3) 2_656 . ?
C49 C46 C51 53.8(13) 2_656 . ?
C47 C46 C51 120.0 . . ?
C50 C46 C51 34(2) 2_656 2_656 ?
C49 C46 C51 119.7(14) 2_656 2_656 ?
C47 C46 C51 53.1(7) . 2_656 ?
C51 C46 C51 67.1(7) . 2_656 ?
C50 C47 C51 66.8(9) 2_656 2_656 ?
C50 C47 C48 113.4(7) 2_656 . ?
C51 C47 C48 46.6(7) 2_656 . ?
C50 C47 C46 9.0(7) 2_656 . ?
C51 C47 C46 73.7(7) 2_656 . ?
C48 C47 C46 120.0 . . ?
C50 C47 C52 164.4(12) 2_656 2_656 ?
C51 C47 C52 99.8(10) 2_656 2_656 ?
C48 C47 C52 53.8(8) . 2_656 ?
C46 C47 C52 173.2(8) . 2_656 ?
C50 C47 O8 118.6(12) 2_656 2_656 ?
C51 C47 O8 51.9(7) 2_656 2_656 ?
C48 C47 O8 6.2(8) . 2_656 ?
C46 C47 O8 125.6(9) . 2_656 ?
C52 C47 O8 48.1(7) 2_656 2_656 ?
O8 C48 C51 136(4) 2_656 2_656 ?
O8 C48 C47 152(4) 2_656 . ?
C51 C48 C47 66.6(8) 2_656 . ?
O8 C48 C49 86(4) 2_656 . ?
C51 C48 C49 53.8(8) 2_656 . ?
C47 C48 C49 120.0 . . ?
O8 C48 C52 78(3) 2_656 2_656 ?
C51 C48 C52 140.4(15) 2_656 2_656 ?
C47 C48 C52 75.1(9) . 2_656 ?
C49 C48 C52 164.6(9) . 2_656 ?
C46 C49 C51 76.1(11) 2_656 2_656 ?
C46 C49 C50 9.0(7) 2_656 . ?
C51 C49 C50 70.3(10) 2_656 . ?
C46 C49 C48 126.2(8) 2_656 . ?
C51 C49 C48 50.1(10) 2_656 . ?
C50 C49 C48 120.0 . . ?
C46 C49 O8 141.2(12) 2_656 2_656 ?
C51 C49 O8 65.5(12) 2_656 2_656 ?
C50 C49 O8 135.8(9) . 2_656 ?
C48 C49 O8 16.2(8) . 2_656 ?
C46 C50 C47 141(4) 2_656 2_656 ?
C46 C50 C49 30(3) 2_656 . ?
C47 C50 C49 171.0(15) 2_656 . ?
C46 C50 C51 138(3) 2_656 . ?
C47 C50 C51 66.6(15) 2_656 . ?
C49 C50 C51 120.0 . . ?
C46 C50 C51 69(3) 2_656 2_656 ?
C47 C50 C51 137.8(16) 2_656 2_656 ?
C49 C50 C51 47.4(5) . 2_656 ?
C51 C50 C51 72.8(5) . 2_656 ?
C48 C51 C49 76.1(11) 2_656 2_656 ?
C48 C51 C47 66.8(11) 2_656 2_656 ?
C49 C51 C47 142.2(16) 2_656 2_656 ?
C48 C51 C50 113.4(18) 2_656 . ?
C49 C51 C50 168.2(14) 2_656 . ?
C47 C51 C50 46.6(13) 2_656 . ?
C48 C51 C46 126.2(19) 2_656 . ?
C49 C51 C46 50.1(14) 2_656 . ?
C47 C51 C46 165.5(12) 2_656 . ?
C50 C51 C46 120.0 . . ?
C48 C51 O8 11.3(10) 2_656 . ?
C49 C51 O8 66.3(10) 2_656 . ?
C47 C51 O8 77.4(9) 2_656 . ?
C50 C51 O8 123.8(11) . . ?
C46 C51 O8 116.1(11) . . ?
C48 C51 C50 137.8(18) 2_656 2_656 ?
C49 C51 C50 62.3(11) 2_656 2_656 ?
C47 C51 C50 151.9(14) 2_656 2_656 ?
C50 C51 C50 107.2(6) . 2_656 ?
C46 C51 C50 13.6(6) . 2_656 ?
O8 C51 C50 128.6(11) . 2_656 ?
C48 C51 C46 120(2) 2_656 2_656 ?
C49 C51 C46 160.1(19) 2_656 2_656 ?
C47 C51 C46 53.2(12) 2_656 2_656 ?
C50 C51 C46 8.1(6) . 2_656 ?
C46 C51 C46 112.9(6) . 2_656 ?
O8 C51 C46 130.5(14) . 2_656 ?
C50 C51 C46 99.8(10) 2_656 2_656 ?
C48 C51 C51 165.2(18) 2_656 2_656 ?
C49 C51 C51 113.3(15) 2_656 2_656 ?
C47 C51 C51 101.8(11) 2_656 2_656 ?
C50 C51 C51 56.0(5) . 2_656 ?
C46 C51 C51 64.2(5) . 2_656 ?
O8 C51 C51 174.2(11) . 2_656 ?
C50 C51 C51 51.2(6) 2_656 2_656 ?
C46 C51 C51 48.7(5) 2_656 2_656 ?
O8 C52 C48 16.0(9) . 2_656 ?
O8 C52 C47 66.9(9) . 2_656 ?
C48 C52 C47 51.1(6) 2_656 2_656 ?
O5 Fe1 O5 77.00(14) . 2_675 ?
O5 Fe1 O3 168.88(13) . . ?
O5 Fe1 O3 92.07(13) 2_675 . ?
O5 Fe1 O1 93.73(14) . . ?
O5 Fe1 O1 98.40(13) 2_675 . ?
O3 Fe1 O1 85.74(14) . . ?
O5 Fe1 O2 95.50(13) . . ?
O5 Fe1 O2 171.48(13) 2_675 . ?
O3 Fe1 O2 95.54(13) . . ?
O1 Fe1 O2 86.00(13) . . ?
O5 Fe1 O4 95.01(13) . . ?
O5 Fe1 O4 93.01(14) 2_675 . ?
O3 Fe1 O4 87.53(13) . . ?
O1 Fe1 O4 166.94(13) . . ?
O2 Fe1 O4 83.53(14) . . ?
C7 O1 Fe1 128.9(3) . . ?
C9 O2 Fe1 129.5(3) . . ?
C22 O3 Fe1 128.8(3) . . ?
C24 O4 Fe1 127.3(3) . . ?
C31 O5 Fe1 124.4(3) . . ?
C31 O5 Fe1 123.8(3) . 2_675 ?
Fe1 O5 Fe1 103.00(14) . 2_675 ?
C37 O6 C38 117.6(4) . . ?
C48 O8 C51 33(3) 2_656 . ?
C48 O8 C52 86(3) 2_656 . ?
C51 O8 C52 115.6(13) . . ?
C48 O8 C49 78(3) 2_656 2_656 ?
C51 O8 C49 48.2(10) . 2_656 ?
C52 O8 C49 163.2(15) . 2_656 ?
C48 O8 C47 22(2) 2_656 2_656 ?
C51 O8 C47 50.7(9) . 2_656 ?
C52 O8 C47 65.0(9) . 2_656 ?
C49 O8 C47 98.3(12) 2_656 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 F2 -2.5(9) . . . . ?
C6 C1 C2 F2 -178.9(5) . . . . ?
F1 C1 C2 C3 179.0(5) . . . . ?
C6 C1 C2 C3 2.6(9) . . . . ?
F2 C2 C3 F3 0.8(9) . . . . ?
C1 C2 C3 F3 179.4(6) . . . . ?
F2 C2 C3 C4 178.9(6) . . . . ?
C1 C2 C3 C4 -2.6(9) . . . . ?
F3 C3 C4 F4 -1.4(9) . . . . ?
C2 C3 C4 F4 -179.5(5) . . . . ?
F3 C3 C4 C5 179.3(5) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
F4 C4 C5 F5 -0.2(8) . . . . ?
C3 C4 C5 F5 179.1(5) . . . . ?
F4 C4 C5 C6 -179.1(5) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
F5 C5 C6 C1 -179.1(5) . . . . ?
C4 C5 C6 C1 -0.3(8) . . . . ?
F5 C5 C6 C7 -0.4(8) . . . . ?
C4 C5 C6 C7 178.4(5) . . . . ?
F1 C1 C6 C5 -177.5(5) . . . . ?
C2 C1 C6 C5 -1.1(8) . . . . ?
F1 C1 C6 C7 3.8(8) . . . . ?
C2 C1 C6 C7 -179.9(5) . . . . ?
C5 C6 C7 O1 -128.2(5) . . . . ?
C1 C6 C7 O1 50.4(7) . . . . ?
C5 C6 C7 C8 54.6(7) . . . . ?
C1 C6 C7 C8 -126.8(5) . . . . ?
O1 C7 C8 C9 -3.8(8) . . . . ?
C6 C7 C8 C9 173.1(5) . . . . ?
C7 C8 C9 O2 7.9(8) . . . . ?
C7 C8 C9 C10 -171.3(5) . . . . ?
O2 C9 C10 C11 44.5(6) . . . . ?
C8 C9 C10 C11 -136.2(5) . . . . ?
O2 C9 C10 C15 -130.2(5) . . . . ?
C8 C9 C10 C15 49.1(7) . . . . ?
C15 C10 C11 F6 -177.4(4) . . . . ?
C9 C10 C11 F6 7.6(7) . . . . ?
C15 C10 C11 C12 1.2(7) . . . . ?
C9 C10 C11 C12 -173.8(5) . . . . ?
F6 C11 C12 F7 -0.5(7) . . . . ?
C10 C11 C12 F7 -179.1(5) . . . . ?
F6 C11 C12 C13 179.1(4) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
F7 C12 C13 F8 -0.1(7) . . . . ?
C11 C12 C13 F8 -179.7(5) . . . . ?
F7 C12 C13 C14 178.0(5) . . . . ?
C11 C12 C13 C14 -1.6(8) . . . . ?
F8 C13 C14 F9 -2.6(8) . . . . ?
C12 C13 C14 F9 179.3(5) . . . . ?
F8 C13 C14 C15 179.1(4) . . . . ?
C12 C13 C14 C15 0.9(8) . . . . ?
F9 C14 C15 F10 -1.6(7) . . . . ?
C13 C14 C15 F10 176.8(5) . . . . ?
F9 C14 C15 C10 -177.5(4) . . . . ?
C13 C14 C15 C10 0.8(8) . . . . ?
C11 C10 C15 F10 -177.7(4) . . . . ?
C9 C10 C15 F10 -2.7(7) . . . . ?
C11 C10 C15 C14 -1.8(7) . . . . ?
C9 C10 C15 C14 173.1(5) . . . . ?
F11 C16 C17 F12 0.0(7) . . . . ?
C21 C16 C17 F12 -179.2(5) . . . . ?
F11 C16 C17 C18 -179.8(5) . . . . ?
C21 C16 C17 C18 1.0(8) . . . . ?
F12 C17 C18 F13 -1.2(8) . . . . ?
C16 C17 C18 F13 178.7(4) . . . . ?
F12 C17 C18 C19 179.9(5) . . . . ?
C16 C17 C18 C19 -0.2(8) . . . . ?
F13 C18 C19 F14 -0.7(7) . . . . ?
C17 C18 C19 F14 178.2(5) . . . . ?
F13 C18 C19 C20 -179.8(4) . . . . ?
C17 C18 C19 C20 -0.9(8) . . . . ?
F14 C19 C20 F15 -0.9(7) . . . . ?
C18 C19 C20 F15 178.1(4) . . . . ?
F14 C19 C20 C21 -177.7(4) . . . . ?
C18 C19 C20 C21 1.4(8) . . . . ?
F11 C16 C21 C20 -179.8(4) . . . . ?
C17 C16 C21 C20 -0.6(7) . . . . ?
F11 C16 C21 C22 1.9(7) . . . . ?
C17 C16 C21 C22 -178.9(5) . . . . ?
F15 C20 C21 C16 -177.3(4) . . . . ?
C19 C20 C21 C16 -0.6(7) . . . . ?
F15 C20 C21 C22 1.0(7) . . . . ?
C19 C20 C21 C22 177.7(4) . . . . ?
C16 C21 C22 O3 39.4(6) . . . . ?
C20 C21 C22 O3 -138.9(5) . . . . ?
C16 C21 C22 C23 -138.3(5) . . . . ?
C20 C21 C22 C23 43.4(7) . . . . ?
O3 C22 C23 C24 -1.6(8) . . . . ?
C21 C22 C23 C24 175.7(4) . . . . ?
C22 C23 C24 O4 2.7(8) . . . . ?
C22 C23 C24 C25 -174.6(5) . . . . ?
O4 C24 C25 C30 124.4(5) . . . . ?
C23 C24 C25 C30 -58.0(6) . . . . ?
O4 C24 C25 C26 -59.6(6) . . . . ?
C23 C24 C25 C26 118.1(5) . . . . ?
C30 C25 C26 F16 177.7(4) . . . . ?
C24 C25 C26 F16 1.4(7) . . . . ?
C30 C25 C26 C27 0.1(7) . . . . ?
C24 C25 C26 C27 -176.2(5) . . . . ?
F16 C26 C27 F17 0.9(8) . . . . ?
C25 C26 C27 F17 178.5(5) . . . . ?
F16 C26 C27 C28 -177.5(5) . . . . ?
C25 C26 C27 C28 0.1(8) . . . . ?
F17 C27 C28 F18 0.4(8) . . . . ?
C26 C27 C28 F18 178.9(5) . . . . ?
F17 C27 C28 C29 -179.2(5) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
F18 C28 C29 F19 1.4(8) . . . . ?
C27 C28 C29 F19 -179.0(5) . . . . ?
F18 C28 C29 C30 -178.4(5) . . . . ?
C27 C28 C29 C30 1.2(8) . . . . ?
F19 C29 C30 F20 -0.2(7) . . . . ?
C28 C29 C30 F20 179.6(5) . . . . ?
F19 C29 C30 C25 179.2(4) . . . . ?
C28 C29 C30 C25 -1.0(8) . . . . ?
C26 C25 C30 F20 179.7(4) . . . . ?
C24 C25 C30 F20 -4.1(7) . . . . ?
C26 C25 C30 C29 0.4(7) . . . . ?
C24 C25 C30 C29 176.6(5) . . . . ?
C37 C32 C33 C34 0.2(8) . . . . ?
C32 C33 C34 C35 -1.2(8) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
C34 C35 C36 C37 -0.1(8) . . . . ?
C35 C36 C37 O6 -179.9(5) . . . . ?
C35 C36 C37 C32 -1.0(8) . . . . ?
C33 C32 C37 C36 0.9(8) . . . . ?
C33 C32 C37 O6 180.0(4) . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C45 O7 C44 C43 -170.9(4) . . . . ?
C45 O7 C44 C39 7.1(7) . . . . ?
C42 C43 C44 O7 178.1(4) . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C40 C39 C44 O7 -177.9(5) . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C51 C46 C47 C50 45(5) . . . 2_656 ?
C51 C46 C47 C50 39(5) 2_656 . . 2_656 ?
C50 C46 C47 C51 -39(5) 2_656 . . 2_656 ?
C51 C46 C47 C51 5.2(6) . . . 2_656 ?
C50 C46 C47 C48 -45(5) 2_656 . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C51 C46 C47 C48 -5.2(6) 2_656 . . . ?
C50 C46 C47 O8 -41(5) 2_656 . . 2_656 ?
C51 C46 C47 O8 3.2(10) . . . 2_656 ?
C51 C46 C47 O8 -2.0(7) 2_656 . . 2_656 ?
C50 C47 C48 O8 148(8) 2_656 . . 2_656 ?
C51 C47 C48 O8 148(8) 2_656 . . 2_656 ?
C46 C47 C48 O8 155(8) . . . 2_656 ?
C52 C47 C48 O8 -22(7) 2_656 . . 2_656 ?
C50 C47 C48 C51 0.0(8) 2_656 . . 2_656 ?
C46 C47 C48 C51 6.9(8) . . . 2_656 ?
C52 C47 C48 C51 -169.8(14) 2_656 . . 2_656 ?
O8 C47 C48 C51 -148(8) 2_656 . . 2_656 ?
C50 C47 C48 C49 -6.9(9) 2_656 . . . ?
C51 C47 C48 C49 -6.9(8) 2_656 . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C52 C47 C48 C49 -176.7(9) 2_656 . . . ?
O8 C47 C48 C49 -155(8) 2_656 . . . ?
C50 C47 C48 C52 169.8(13) 2_656 . . 2_656 ?
C51 C47 C48 C52 169.8(14) 2_656 . . 2_656 ?
C46 C47 C48 C52 176.7(9) . . . 2_656 ?
O8 C47 C48 C52 22(7) 2_656 . . 2_656 ?
O8 C48 C49 C46 -161(4) 2_656 . . 2_656 ?
C51 C48 C49 C46 0.0(7) 2_656 . . 2_656 ?
C47 C48 C49 C46 7.9(9) . . . 2_656 ?
C52 C48 C49 C46 -160(3) 2_656 . . 2_656 ?
O8 C48 C49 C51 -161(4) 2_656 . . 2_656 ?
C47 C48 C49 C51 7.9(9) . . . 2_656 ?
C52 C48 C49 C51 -160(4) 2_656 . . 2_656 ?
O8 C48 C49 C50 -168(4) 2_656 . . . ?
C51 C48 C49 C50 -7.9(9) 2_656 . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C52 C48 C49 C50 -168(3) 2_656 . . . ?
C51 C48 C49 O8 161(4) 2_656 . . 2_656 ?
C47 C48 C49 O8 168(4) . . . 2_656 ?
C52 C48 C49 O8 1(3) 2_656 . . 2_656 ?
C51 C49 C50 C46 129(5) 2_656 . . 2_656 ?
C48 C49 C50 C46 135(5) . . . 2_656 ?
O8 C49 C50 C46 131(5) 2_656 . . 2_656 ?
C46 C49 C50 C51 -135(5) 2_656 . . . ?
C51 C49 C50 C51 -6.4(7) 2_656 . . . ?
C48 C49 C50 C51 0.0 . . . . ?
O8 C49 C50 C51 -4.6(14) 2_656 . . . ?
C46 C49 C50 C51 -129(5) 2_656 . . 2_656 ?
C48 C49 C50 C51 6.4(7) . . . 2_656 ?
O8 C49 C50 C51 1.8(11) 2_656 . . 2_656 ?
C46 C50 C51 C48 142(5) 2_656 . . 2_656 ?
C47 C50 C51 C48 0.0(8) 2_656 . . 2_656 ?
C49 C50 C51 C48 173.1(19) . . . 2_656 ?
C51 C50 C51 C48 168(2) 2_656 . . 2_656 ?
C46 C50 C51 C49 0(5) 2_656 . . 2_656 ?
C47 C50 C51 C49 -142(7) 2_656 . . 2_656 ?
C49 C50 C51 C49 31(6) . . . 2_656 ?
C51 C50 C51 C49 26(6) 2_656 . . 2_656 ?
C46 C50 C51 C47 142(5) 2_656 . . 2_656 ?
C49 C50 C51 C47 173.1(16) . . . 2_656 ?
C51 C50 C51 C47 168.2(18) 2_656 . . 2_656 ?
C46 C50 C51 C46 -31(4) 2_656 . . . ?
C47 C50 C51 C46 -173.1(16) 2_656 . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C51 C50 C51 C46 -4.9(6) 2_656 . . . ?
C46 C50 C51 O8 147(4) 2_656 . . . ?
C47 C50 C51 O8 4.9(11) 2_656 . . . ?
C49 C50 C51 O8 178.0(13) . . . . ?
C51 C50 C51 O8 173.0(13) 2_656 . . . ?
C46 C50 C51 C50 -26(3) 2_656 . . 2_656 ?
C47 C50 C51 C50 -168.2(19) 2_656 . . 2_656 ?
C49 C50 C51 C50 4.9(6) . . . 2_656 ?
C51 C50 C51 C50 0.0(5) 2_656 . . 2_656 ?
C47 C50 C51 C46 -142(5) 2_656 . . 2_656 ?
C49 C50 C51 C46 31(4) . . . 2_656 ?
C51 C50 C51 C46 26(3) 2_656 . . 2_656 ?
C46 C50 C51 C51 -26(3) 2_656 . . 2_656 ?
C47 C50 C51 C51 -168.2(18) 2_656 . . 2_656 ?
C49 C50 C51 C51 4.9(6) . . . 2_656 ?
C50 C46 C51 C48 -152(4) 2_656 . . 2_656 ?
C49 C46 C51 C48 0.0(9) 2_656 . . 2_656 ?
C47 C46 C51 C48 -172(2) . . . 2_656 ?
C51 C46 C51 C48 -168(2) 2_656 . . 2_656 ?
C50 C46 C51 C49 -152(4) 2_656 . . 2_656 ?
C47 C46 C51 C49 -172.1(17) . . . 2_656 ?
C51 C46 C51 C49 -167.6(18) 2_656 . . 2_656 ?
C50 C46 C51 C47 0(5) 2_656 . . 2_656 ?
C49 C46 C51 C47 152(6) 2_656 . . 2_656 ?
C47 C46 C51 C47 -20(5) . . . 2_656 ?
C51 C46 C51 C47 -16(5) 2_656 . . 2_656 ?
C50 C46 C51 C50 20(3) 2_656 . . . ?
C49 C46 C51 C50 172.1(17) 2_656 . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C51 C46 C51 C50 4.5(5) 2_656 . . . ?
C50 C46 C51 O8 -158(3) 2_656 . . . ?
C49 C46 C51 O8 -6.0(10) 2_656 . . . ?
C47 C46 C51 O8 -178.1(12) . . . . ?
C51 C46 C51 O8 -173.6(12) 2_656 . . . ?
C49 C46 C51 C50 152(4) 2_656 . . 2_656 ?
C47 C46 C51 C50 -20(3) . . . 2_656 ?
C51 C46 C51 C50 -16(2) 2_656 . . 2_656 ?
C50 C46 C51 C46 16(2) 2_656 . . 2_656 ?
C49 C46 C51 C46 168(2) 2_656 . . 2_656 ?
C47 C46 C51 C46 -4.5(5) . . . 2_656 ?
C51 C46 C51 C46 0.0(4) 2_656 . . 2_656 ?
C50 C46 C51 C51 16(2) 2_656 . . 2_656 ?
C49 C46 C51 C51 167.6(18) 2_656 . . 2_656 ?
C47 C46 C51 C51 -4.5(5) . . . 2_656 ?
C8 C7 O1 Fe1 -10.5(7) . . . . ?
C6 C7 O1 Fe1 172.5(3) . . . . ?
C8 C9 O2 Fe1 2.6(7) . . . . ?
C10 C9 O2 Fe1 -178.2(3) . . . . ?
C23 C22 O3 Fe1 7.3(7) . . . . ?
C21 C22 O3 Fe1 -170.2(3) . . . . ?
C23 C24 O4 Fe1 -9.1(7) . . . . ?
C25 C24 O4 Fe1 168.3(3) . . . . ?
C36 C37 O6 C38 -5.7(7) . . . . ?
C32 C37 O6 C38 175.4(4) . . . . ?
C49 C51 O8 C48 150(6) 2_656 . . 2_656 ?
C47 C51 O8 C48 -20(4) 2_656 . . 2_656 ?
C50 C51 O8 C48 -23(5) . . . 2_656 ?
C46 C51 O8 C48 155(5) . . . 2_656 ?
C50 C51 O8 C48 148(6) 2_656 . . 2_656 ?
C46 C51 O8 C48 -18(4) 2_656 . . 2_656 ?
C48 C51 O8 C52 26(5) 2_656 . . . ?
C49 C51 O8 C52 175.0(14) 2_656 . . . ?
C47 C51 O8 C52 5.6(17) 2_656 . . . ?
C50 C51 O8 C52 2.0(18) . . . . ?
C46 C51 O8 C52 -180.0(8) . . . . ?
C50 C51 O8 C52 173.5(12) 2_656 . . . ?
C46 C51 O8 C52 8(2) 2_656 . . . ?
C48 C51 O8 C49 -150(6) 2_656 . . 2_656 ?
C47 C51 O8 C49 -169.4(19) 2_656 . . 2_656 ?
C50 C51 O8 C49 -173.0(16) . . . 2_656 ?
C46 C51 O8 C49 5.0(9) . . . 2_656 ?
C50 C51 O8 C49 -1.6(6) 2_656 . . 2_656 ?
C46 C51 O8 C49 -167(2) 2_656 . . 2_656 ?
C48 C51 O8 C47 20(4) 2_656 . . 2_656 ?
C49 C51 O8 C47 169.4(19) 2_656 . . 2_656 ?
C50 C51 O8 C47 -3.6(8) . . . 2_656 ?
C46 C51 O8 C47 174.4(14) . . . 2_656 ?
C50 C51 O8 C47 168(2) 2_656 . . 2_656 ?
C46 C51 O8 C47 2.2(8) 2_656 . . 2_656 ?
C47 C52 O8 C48 9(2) 2_656 . . 2_656 ?
C48 C52 O8 C51 -14(3) 2_656 . . . ?
C47 C52 O8 C51 -4.8(14) 2_656 . . . ?
C48 C52 O8 C49 -1(3) 2_656 . . 2_656 ?
C47 C52 O8 C49 8(4) 2_656 . . 2_656 ?
C48 C52 O8 C47 -9(2) 2_656 . . 2_656 ?

_refine_diff_density_max         1.443
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_180705a1_a
_database_code_depnum_ccdc_archive 'CCDC 1906904'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H10 F40 Fe2 O10, C8 H10'
_chemical_formula_sum            'C70 H20 F40 Fe2 O10'
_chemical_formula_weight         1892.56

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'
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'
O O 0.0106 0.0060 '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                   10.4539(18)
_cell_length_b                   12.401(2)
_cell_length_c                   14.275(3)
_cell_angle_alpha                93.903(5)
_cell_angle_beta                 108.901(5)
_cell_angle_gamma                95.072(5)
_cell_volume                     1734.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    221
_cell_measurement_theta_min      1.6604
_cell_measurement_theta_max      20.1168

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.587
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            15360
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.358
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6003
_reflns_number_gt                4213
_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       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0161P)²+2.3300P] 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         6003
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
C1 C 0.8974(4) 0.8773(3) 0.5959(3) 0.0305(8) Uani 1 1 d . . . . .
C2 C 0.9351(4) 0.9825(3) 0.6406(3) 0.0324(9) Uani 1 1 d . . . . .
C3 C 0.9035(4) 1.0680(3) 0.5840(3) 0.0314(9) Uani 1 1 d . . . . .
C4 C 0.8314(4) 1.0486(3) 0.4843(3) 0.0312(9) Uani 1 1 d . . . . .
C5 C 0.7926(4) 0.9430(3) 0.4411(3) 0.0290(8) Uani 1 1 d . . . . .
C6 C 0.8251(3) 0.8543(3) 0.4952(3) 0.0268(8) Uani 1 1 d . . . . .
C7 C 0.7900(4) 0.7401(3) 0.4473(3) 0.0289(8) Uani 1 1 d . . . . .
C8 C 0.6575(4) 0.7054(3) 0.3848(3) 0.0319(9) Uani 1 1 d . . . . .
H8 H 0.594713 0.757596 0.367687 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6139(4) 0.5974(3) 0.3466(3) 0.0317(9) Uani 1 1 d . . . . .
C10 C 0.4681(4) 0.5652(3) 0.2841(3) 0.0309(8) Uani 1 1 d . . . . .
C11 C 0.3914(4) 0.4781(3) 0.3032(3) 0.0379(9) Uani 1 1 d . . . . .
C12 C 0.2598(4) 0.4442(3) 0.2440(3) 0.0452(11) Uani 1 1 d . . . . .
C13 C 0.2014(4) 0.4974(3) 0.1631(3) 0.0438(10) Uani 1 1 d . . . . .
C14 C 0.2740(4) 0.5839(3) 0.1409(3) 0.0410(10) Uani 1 1 d . . . . .
C15 C 0.4053(4) 0.6164(3) 0.2011(3) 0.0359(9) Uani 1 1 d . . . . .
C16 C 0.9513(4) 0.7067(3) 0.1288(3) 0.0338(9) Uani 1 1 d . . . . .
C17 C 0.9498(4) 0.7817(3) 0.0624(3) 0.0387(10) Uani 1 1 d . . . . .
C18 C 0.8345(5) 0.7842(3) -0.0176(3) 0.0422(11) Uani 1 1 d . . . . .
C19 C 0.7206(4) 0.7127(3) -0.0295(3) 0.0426(10) Uani 1 1 d . . . . .
C20 C 0.7245(4) 0.6379(3) 0.0386(3) 0.0371(9) Uani 1 1 d . . . . .
C21 C 0.8386(4) 0.6324(3) 0.1194(3) 0.0302(8) Uani 1 1 d . . . . .
C22 C 0.8444(4) 0.5548(3) 0.1969(3) 0.0291(8) Uani 1 1 d . . . . .
C23 C 0.7941(4) 0.4456(3) 0.1681(3) 0.0330(9) Uani 1 1 d . . . . .
H23 H 0.748829 0.423110 0.099383 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8073(4) 0.3681(3) 0.2357(3) 0.0305(8) Uani 1 1 d . . . . .
C25 C 0.7570(4) 0.2516(3) 0.1949(3) 0.0292(8) Uani 1 1 d . . . . .
C26 C 0.6518(4) 0.1964(3) 0.2181(3) 0.0306(8) Uani 1 1 d . . . . .
C27 C 0.6013(4) 0.0911(3) 0.1799(3) 0.0365(9) Uani 1 1 d . . . . .
C28 C 0.6587(4) 0.0364(3) 0.1201(3) 0.0421(10) Uani 1 1 d . . . . .
C29 C 0.7660(4) 0.0869(3) 0.0977(3) 0.0410(10) Uani 1 1 d . . . . .
C30 C 0.8128(4) 0.1942(3) 0.1349(3) 0.0366(9) Uani 1 1 d . . . . .
C31 C 0.8051(4) 0.3897(3) 0.5464(3) 0.0401(10) Uani 1 1 d . . . . .
H31A H 0.723489 0.426925 0.535692 0.060 Uiso 1 1 calc R U . . .
H31B H 0.836456 0.369943 0.614784 0.060 Uiso 1 1 calc R U . . .
H31C H 0.783610 0.323651 0.499704 0.060 Uiso 1 1 calc R U . . .
C32 C 0.5445(4) 0.9447(3) 0.5830(3) 0.0472(11) Uani 1 1 d . . . . .
H32 H 0.575113 0.905550 0.639511 0.057 Uiso 1 1 calc R U . . .
C33 C 0.4682(4) 0.8894(3) 0.4915(3) 0.0472(11) Uani 1 1 d . . . . .
H33 H 0.446122 0.812815 0.486566 0.057 Uiso 1 1 calc R U . . .
C34 C 0.4234(4) 0.9429(3) 0.4074(3) 0.0455(11) Uani 1 1 d . . . . .
C35 C 0.3418(5) 0.8826(4) 0.3069(3) 0.0578(13) Uani 1 1 d . . . . .
H35A H 0.403237 0.865954 0.270042 0.087 Uiso 1 1 calc R U . . .
H35B H 0.275231 0.928177 0.269333 0.087 Uiso 1 1 calc R U . . .
H35C H 0.294140 0.814767 0.316442 0.087 Uiso 1 1 calc R U . . .
F1 F 0.9302(2) 0.79710(16) 0.65450(15) 0.0428(6) Uani 1 1 d . . . . .
F2 F 1.0028(2) 1.00267(17) 0.73925(16) 0.0470(6) Uani 1 1 d . . . . .
F3 F 0.9430(2) 1.17010(15) 0.62742(17) 0.0450(6) Uani 1 1 d . . . . .
F4 F 0.8033(2) 1.13137(15) 0.42824(16) 0.0427(6) Uani 1 1 d . . . . .
F5 F 0.7280(2) 0.92718(16) 0.34251(16) 0.0409(5) Uani 1 1 d . . . . .
F6 F 0.4454(2) 0.42608(18) 0.38491(18) 0.0536(7) Uani 1 1 d . . . . .
F7 F 0.1878(3) 0.3614(2) 0.2666(2) 0.0738(8) Uani 1 1 d . . . . .
F8 F 0.0728(3) 0.4654(2) 0.1045(2) 0.0644(7) Uani 1 1 d . . . . .
F9 F 0.2160(3) 0.6358(2) 0.06127(17) 0.0571(7) Uani 1 1 d . . . . .
F10 F 0.4754(2) 0.69949(17) 0.17537(17) 0.0471(6) Uani 1 1 d . . . . .
F11 F 1.0689(2) 0.70371(16) 0.20355(16) 0.0411(5) Uani 1 1 d . . . . .
F12 F 1.0612(3) 0.85104(17) 0.07502(18) 0.0532(7) Uani 1 1 d . . . . .
F13 F 0.8318(3) 0.85533(17) -0.08477(17) 0.0554(7) Uani 1 1 d . . . . .
F14 F 0.6080(3) 0.7152(2) -0.10689(18) 0.0615(7) Uani 1 1 d . . . . .
F15 F 0.6105(2) 0.57123(18) 0.02473(17) 0.0532(6) Uani 1 1 d . . . . .
F16 F 0.5943(2) 0.24796(16) 0.27709(16) 0.0403(5) Uani 1 1 d . . . . .
F17 F 0.4941(3) 0.04154(18) 0.19866(18) 0.0541(7) Uani 1 1 d . . . . .
F18 F 0.6108(3) -0.06716(17) 0.08311(18) 0.0590(7) Uani 1 1 d . . . . .
F19 F 0.8260(3) 0.03184(17) 0.04329(19) 0.0603(7) Uani 1 1 d . . . . .
F20 F 0.9190(2) 0.24191(16) 0.11287(18) 0.0484(6) Uani 1 1 d . . . . .
Fe1 Fe 0.89209(6) 0.53146(4) 0.40929(4) 0.02983(15) Uani 1 1 d . . . . .
O1 O 0.8877(2) 0.68187(18) 0.46984(18) 0.0312(6) Uani 1 1 d . . . . .
O2 O 0.6873(2) 0.51985(18) 0.36167(18) 0.0329(6) Uani 1 1 d . . . . .
O3 O 0.8992(3) 0.59692(18) 0.28661(18) 0.0324(6) Uani 1 1 d . . . . .
O4 O 0.8582(3) 0.38530(18) 0.32894(18) 0.0320(6) Uani 1 1 d . . . . .
O5 O 0.9096(2) 0.46009(17) 0.53025(17) 0.0292(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F1 1.339(4) . ?
C1 C2 1.377(5) . ?
C1 C6 1.387(5) . ?
C2 F2 1.350(4) . ?
C2 C3 1.376(5) . ?
C3 F3 1.339(4) . ?
C3 C4 1.370(5) . ?
C4 F4 1.339(4) . ?
C4 C5 1.376(5) . ?
C5 F5 1.341(4) . ?
C5 C6 1.390(5) . ?
C6 C7 1.491(5) . ?
C7 O1 1.272(4) . ?
C7 C8 1.393(5) . ?
C8 C9 1.389(5) . ?
C8 H8 0.9500 . ?
C9 O2 1.270(4) . ?
C9 C10 1.497(5) . ?
C10 C11 1.382(5) . ?
C10 C15 1.382(5) . ?
C11 F6 1.355(4) . ?
C11 C12 1.372(5) . ?
C12 F7 1.338(4) . ?
C12 C13 1.364(6) . ?
C13 F8 1.340(4) . ?
C13 C14 1.373(6) . ?
C14 F9 1.340(4) . ?
C14 C15 1.369(5) . ?
C15 F10 1.352(4) . ?
C16 F11 1.347(4) . ?
C16 C17 1.370(5) . ?
C16 C21 1.395(5) . ?
C17 F12 1.339(4) . ?
C17 C18 1.370(6) . ?
C18 F13 1.341(4) . ?
C18 C19 1.377(6) . ?
C19 F14 1.333(5) . ?
C19 C20 1.382(5) . ?
C20 F15 1.340(4) . ?
C20 C21 1.375(5) . ?
C21 C22 1.505(5) . ?
C22 O3 1.273(4) . ?
C22 C23 1.391(5) . ?
C23 C24 1.392(5) . ?
C23 H23 0.9500 . ?
C24 O4 1.259(4) . ?
C24 C25 1.502(5) . ?
C25 C30 1.376(5) . ?
C25 C26 1.386(5) . ?
C26 F16 1.342(4) . ?
C26 C27 1.370(5) . ?
C27 F17 1.342(4) . ?
C27 C28 1.370(5) . ?
C28 F18 1.342(4) . ?
C28 C29 1.374(5) . ?
C29 F19 1.334(4) . ?
C29 C30 1.383(5) . ?
C30 F20 1.348(4) . ?
C31 O5 1.425(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.385(6) . ?
C32 C34 1.392(5) 2_676 ?
C32 H32 0.9500 . ?
C33 C34 1.378(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.513(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Fe1 O5 1.957(2) . ?
Fe1 O5 1.961(2) 2_766 ?
Fe1 O3 2.000(2) . ?
Fe1 O1 2.012(2) . ?
Fe1 O2 2.014(3) . ?
Fe1 O4 2.017(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
F1 C1 C2 117.2(3) . . ?
F1 C1 C6 120.9(3) . . ?
C2 C1 C6 121.9(3) . . ?
F2 C2 C3 119.6(3) . . ?
F2 C2 C1 120.8(3) . . ?
C3 C2 C1 119.6(3) . . ?
F3 C3 C4 120.5(3) . . ?
F3 C3 C2 119.3(3) . . ?
C4 C3 C2 120.2(3) . . ?
F4 C4 C3 120.5(3) . . ?
F4 C4 C5 120.0(3) . . ?
C3 C4 C5 119.5(3) . . ?
F5 C5 C4 117.8(3) . . ?
F5 C5 C6 120.0(3) . . ?
C4 C5 C6 122.1(3) . . ?
C1 C6 C5 116.6(3) . . ?
C1 C6 C7 121.2(3) . . ?
C5 C6 C7 122.1(3) . . ?
O1 C7 C8 125.8(3) . . ?
O1 C7 C6 114.7(3) . . ?
C8 C7 C6 119.5(3) . . ?
C9 C8 C7 122.5(3) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
O2 C9 C8 125.5(4) . . ?
O2 C9 C10 115.0(3) . . ?
C8 C9 C10 119.5(3) . . ?
C11 C10 C15 116.4(4) . . ?
C11 C10 C9 121.5(3) . . ?
C15 C10 C9 122.0(3) . . ?
F6 C11 C12 118.2(3) . . ?
F6 C11 C10 119.5(3) . . ?
C12 C11 C10 122.3(4) . . ?
F7 C12 C13 120.1(4) . . ?
F7 C12 C11 120.4(4) . . ?
C13 C12 C11 119.4(4) . . ?
F8 C13 C12 120.2(4) . . ?
F8 C13 C14 119.5(4) . . ?
C12 C13 C14 120.3(4) . . ?
F9 C14 C15 120.8(4) . . ?
F9 C14 C13 120.0(4) . . ?
C15 C14 C13 119.3(4) . . ?
F10 C15 C14 117.8(3) . . ?
F10 C15 C10 119.8(3) . . ?
C14 C15 C10 122.4(4) . . ?
F11 C16 C17 117.6(3) . . ?
F11 C16 C21 119.8(3) . . ?
C17 C16 C21 122.6(4) . . ?
F12 C17 C16 120.0(4) . . ?
F12 C17 C18 120.3(3) . . ?
C16 C17 C18 119.7(4) . . ?
F13 C18 C17 120.6(4) . . ?
F13 C18 C19 119.7(4) . . ?
C17 C18 C19 119.7(3) . . ?
F14 C19 C18 119.9(4) . . ?
F14 C19 C20 120.5(4) . . ?
C18 C19 C20 119.6(4) . . ?
F15 C20 C21 120.2(3) . . ?
F15 C20 C19 117.4(4) . . ?
C21 C20 C19 122.4(4) . . ?
C20 C21 C16 116.1(3) . . ?
C20 C21 C22 123.7(3) . . ?
C16 C21 C22 120.2(3) . . ?
O3 C22 C23 125.0(3) . . ?
O3 C22 C21 114.9(3) . . ?
C23 C22 C21 120.1(3) . . ?
C22 C23 C24 122.8(3) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
O4 C24 C23 126.5(3) . . ?
O4 C24 C25 115.7(3) . . ?
C23 C24 C25 117.8(3) . . ?
C30 C25 C26 116.9(3) . . ?
C30 C25 C24 122.6(3) . . ?
C26 C25 C24 120.5(3) . . ?
F16 C26 C27 118.6(3) . . ?
F16 C26 C25 119.6(3) . . ?
C27 C26 C25 121.8(3) . . ?
F17 C27 C28 119.4(3) . . ?
F17 C27 C26 120.7(3) . . ?
C28 C27 C26 119.8(3) . . ?
F18 C28 C27 120.2(4) . . ?
F18 C28 C29 119.5(4) . . ?
C27 C28 C29 120.3(3) . . ?
F19 C29 C28 120.2(3) . . ?
F19 C29 C30 120.9(4) . . ?
C28 C29 C30 118.8(4) . . ?
F20 C30 C25 119.8(3) . . ?
F20 C30 C29 117.9(3) . . ?
C25 C30 C29 122.3(3) . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 120.4(4) . 2_676 ?
C33 C32 H32 119.8 . . ?
C34 C32 H32 119.8 2_676 . ?
C34 C33 C32 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C32 117.9(4) . 2_676 ?
C33 C34 C35 121.8(4) . . ?
C32 C34 C35 120.3(4) 2_676 . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 Fe1 O5 78.48(10) . 2_766 ?
O5 Fe1 O3 171.92(10) . . ?
O5 Fe1 O3 94.41(10) 2_766 . ?
O5 Fe1 O1 95.73(10) . . ?
O5 Fe1 O1 92.59(10) 2_766 . ?
O3 Fe1 O1 88.35(9) . . ?
O5 Fe1 O2 95.67(10) . . ?
O5 Fe1 O2 173.85(10) 2_766 . ?
O3 Fe1 O2 91.55(10) . . ?
O1 Fe1 O2 86.06(10) . . ?
O5 Fe1 O4 90.43(9) . . ?
O5 Fe1 O4 98.66(10) 2_766 . ?
O3 Fe1 O4 86.84(9) . . ?
O1 Fe1 O4 168.07(10) . . ?
O2 Fe1 O4 83.16(10) . . ?
C7 O1 Fe1 127.7(2) . . ?
C9 O2 Fe1 127.2(2) . . ?
C22 O3 Fe1 127.0(2) . . ?
C24 O4 Fe1 125.7(2) . . ?
C31 O5 Fe1 125.3(2) . . ?
C31 O5 Fe1 129.7(2) . 2_766 ?
Fe1 O5 Fe1 101.52(10) . 2_766 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 F2 0.3(5) . . . . ?
C6 C1 C2 F2 178.5(3) . . . . ?
F1 C1 C2 C3 -179.7(3) . . . . ?
C6 C1 C2 C3 -1.5(6) . . . . ?
F2 C2 C3 F3 1.4(5) . . . . ?
C1 C2 C3 F3 -178.6(3) . . . . ?
F2 C2 C3 C4 -178.1(3) . . . . ?
C1 C2 C3 C4 1.9(6) . . . . ?
F3 C3 C4 F4 2.2(5) . . . . ?
C2 C3 C4 F4 -178.3(3) . . . . ?
F3 C3 C4 C5 179.6(3) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
F4 C4 C5 F5 0.5(5) . . . . ?
C3 C4 C5 F5 -176.9(3) . . . . ?
F4 C4 C5 C6 176.9(3) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
F1 C1 C6 C5 178.2(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
F1 C1 C6 C7 -4.3(5) . . . . ?
C2 C1 C6 C7 177.6(3) . . . . ?
F5 C5 C6 C1 177.2(3) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
F5 C5 C6 C7 -0.3(5) . . . . ?
C4 C5 C6 C7 -176.5(3) . . . . ?
C1 C6 C7 O1 -46.5(5) . . . . ?
C5 C6 C7 O1 130.8(4) . . . . ?
C1 C6 C7 C8 132.6(4) . . . . ?
C5 C6 C7 C8 -50.1(5) . . . . ?
O1 C7 C8 C9 6.3(6) . . . . ?
C6 C7 C8 C9 -172.7(3) . . . . ?
C7 C8 C9 O2 -1.4(6) . . . . ?
C7 C8 C9 C10 176.9(3) . . . . ?
O2 C9 C10 C11 48.6(5) . . . . ?
C8 C9 C10 C11 -129.8(4) . . . . ?
O2 C9 C10 C15 -127.6(4) . . . . ?
C8 C9 C10 C15 53.9(5) . . . . ?
C15 C10 C11 F6 -178.2(3) . . . . ?
C9 C10 C11 F6 5.4(5) . . . . ?
C15 C10 C11 C12 -0.4(6) . . . . ?
C9 C10 C11 C12 -176.8(4) . . . . ?
F6 C11 C12 F7 -0.4(6) . . . . ?
C10 C11 C12 F7 -178.2(4) . . . . ?
F6 C11 C12 C13 177.9(4) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
F7 C12 C13 F8 -1.6(6) . . . . ?
C11 C12 C13 F8 -179.9(4) . . . . ?
F7 C12 C13 C14 178.5(4) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
F8 C13 C14 F9 0.1(6) . . . . ?
C12 C13 C14 F9 180.0(4) . . . . ?
F8 C13 C14 C15 179.9(3) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
F9 C14 C15 F10 -2.4(5) . . . . ?
C13 C14 C15 F10 177.8(3) . . . . ?
F9 C14 C15 C10 179.7(3) . . . . ?
C13 C14 C15 C10 -0.1(6) . . . . ?
C11 C10 C15 F10 -177.5(3) . . . . ?
C9 C10 C15 F10 -1.0(5) . . . . ?
C11 C10 C15 C14 0.4(6) . . . . ?
C9 C10 C15 C14 176.8(3) . . . . ?
F11 C16 C17 F12 -2.2(5) . . . . ?
C21 C16 C17 F12 -179.9(3) . . . . ?
F11 C16 C17 C18 176.7(3) . . . . ?
C21 C16 C17 C18 -0.9(6) . . . . ?
F12 C17 C18 F13 0.5(6) . . . . ?
C16 C17 C18 F13 -178.5(3) . . . . ?
F12 C17 C18 C19 -179.8(3) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
F13 C18 C19 F14 -0.7(6) . . . . ?
C17 C18 C19 F14 179.6(4) . . . . ?
F13 C18 C19 C20 178.6(3) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
F14 C19 C20 F15 -1.8(6) . . . . ?
C18 C19 C20 F15 179.0(3) . . . . ?
F14 C19 C20 C21 179.9(4) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
F15 C20 C21 C16 -178.5(3) . . . . ?
C19 C20 C21 C16 -0.3(6) . . . . ?
F15 C20 C21 C22 -0.6(6) . . . . ?
C19 C20 C21 C22 177.6(3) . . . . ?
F11 C16 C21 C20 -177.2(3) . . . . ?
C17 C16 C21 C20 0.4(5) . . . . ?
F11 C16 C21 C22 4.8(5) . . . . ?
C17 C16 C21 C22 -177.6(3) . . . . ?
C20 C21 C22 O3 -134.1(4) . . . . ?
C16 C21 C22 O3 43.7(5) . . . . ?
C20 C21 C22 C23 46.9(5) . . . . ?
C16 C21 C22 C23 -135.3(4) . . . . ?
O3 C22 C23 C24 -4.7(6) . . . . ?
C21 C22 C23 C24 174.2(3) . . . . ?
C22 C23 C24 O4 3.8(6) . . . . ?
C22 C23 C24 C25 -176.1(3) . . . . ?
O4 C24 C25 C30 -116.3(4) . . . . ?
C23 C24 C25 C30 63.5(5) . . . . ?
O4 C24 C25 C26 62.7(5) . . . . ?
C23 C24 C25 C26 -117.5(4) . . . . ?
C30 C25 C26 F16 179.4(3) . . . . ?
C24 C25 C26 F16 0.3(5) . . . . ?
C30 C25 C26 C27 -2.7(6) . . . . ?
C24 C25 C26 C27 178.2(3) . . . . ?
F16 C26 C27 F17 1.9(6) . . . . ?
C25 C26 C27 F17 -176.0(3) . . . . ?
F16 C26 C27 C28 -179.5(3) . . . . ?
C25 C26 C27 C28 2.5(6) . . . . ?
F17 C27 C28 F18 -2.1(6) . . . . ?
C26 C27 C28 F18 179.3(3) . . . . ?
F17 C27 C28 C29 178.1(4) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
F18 C28 C29 F19 -3.0(6) . . . . ?
C27 C28 C29 F19 176.8(4) . . . . ?
F18 C28 C29 C30 178.9(4) . . . . ?
C27 C28 C29 C30 -1.3(6) . . . . ?
C26 C25 C30 F20 -177.4(3) . . . . ?
C24 C25 C30 F20 1.7(6) . . . . ?
C26 C25 C30 C29 0.9(6) . . . . ?
C24 C25 C30 C29 180.0(4) . . . . ?
F19 C29 C30 F20 1.3(6) . . . . ?
C28 C29 C30 F20 179.4(4) . . . . ?
F19 C29 C30 C25 -177.0(4) . . . . ?
C28 C29 C30 C25 1.1(6) . . . . ?
C34 C32 C33 C34 1.0(7) 2_676 . . . ?
C32 C33 C34 C32 -0.9(7) . . . 2_676 ?
C32 C33 C34 C35 179.1(4) . . . . ?
C8 C7 O1 Fe1 9.7(5) . . . . ?
C6 C7 O1 Fe1 -171.3(2) . . . . ?
C8 C9 O2 Fe1 -18.8(5) . . . . ?
C10 C9 O2 Fe1 162.9(2) . . . . ?
C23 C22 O3 Fe1 -14.9(5) . . . . ?
C21 C22 O3 Fe1 166.2(2) . . . . ?
C23 C24 O4 Fe1 16.2(5) . . . . ?
C25 C24 O4 Fe1 -164.0(2) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_rg180716b_a
_database_code_depnum_ccdc_archive 'CCDC 1906907'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H8 Co2 F40 O10, 2(C7 H8 O), C7 O'
_chemical_formula_sum            'C81 H24 Co2 F40 O13'
_chemical_formula_weight         2082.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   11.3401(3)
_cell_length_b                   12.6507(4)
_cell_length_c                   14.9457(4)
_cell_angle_alpha                84.8370(10)
_cell_angle_beta                 80.4250(10)
_cell_angle_gamma                65.7930(10)
_cell_volume                     1927.77(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    449
_cell_measurement_theta_min      2.2097
_cell_measurement_theta_max      27.3099

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.255
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.86

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            21915
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.579
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6793
_reflns_number_gt                6465
_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       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0418P)²+1.4271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6793
_refine_ls_number_parameters     646
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.24089(17) 0.25461(15) 0.85970(12) 0.0170(3) Uani 1 1 d . . . . .
C2 C 0.23537(18) 0.16244(16) 0.91427(12) 0.0209(4) Uani 1 1 d . . . . .
C3 C 0.3468(2) 0.06370(16) 0.91926(13) 0.0241(4) Uani 1 1 d . . . . .
C4 C 0.46319(19) 0.05781(16) 0.86937(14) 0.0249(4) Uani 1 1 d . . . . .
C5 C 0.46746(17) 0.15061(16) 0.81508(12) 0.0201(4) Uani 1 1 d . . . . .
C6 C 0.35619(17) 0.25268(15) 0.80803(11) 0.0153(3) Uani 1 1 d . . . . .
C7 C 0.36249(16) 0.35105(15) 0.74552(11) 0.0149(3) Uani 1 1 d . . . . .
C8 C 0.28193(16) 0.46562(15) 0.77208(11) 0.0157(3) Uani 1 1 d . . . . .
H8 H 0.230506 0.476388 0.830275 0.019 Uiso 1 1 calc R U . . .
C9 C 0.27280(16) 0.56377(15) 0.71880(11) 0.0153(3) Uani 1 1 d . . . . .
C10 C 0.17784(18) 0.67906(15) 0.75706(11) 0.0183(4) Uani 1 1 d . . . . .
C11 C 0.04751(18) 0.70183(16) 0.78808(12) 0.0207(4) Uani 1 1 d . . . . .
C12 C -0.0386(2) 0.80559(17) 0.82624(13) 0.0281(4) Uani 1 1 d . . . . .
C13 C 0.0063(2) 0.88923(17) 0.83646(14) 0.0341(5) Uani 1 1 d . . . . .
C14 C 0.1345(2) 0.86971(18) 0.80643(14) 0.0346(5) Uani 1 1 d . . . . .
C15 C 0.2186(2) 0.76698(17) 0.76518(13) 0.0269(4) Uani 1 1 d . . . . .
C16 C 0.75686(17) 0.54556(15) 0.82755(12) 0.0176(4) Uani 1 1 d . . . . .
C17 C 0.80629(17) 0.52858(17) 0.90871(12) 0.0203(4) Uani 1 1 d . . . . .
C18 C 0.84329(17) 0.42158(17) 0.95192(11) 0.0209(4) Uani 1 1 d . . . . .
C19 C 0.82878(17) 0.33220(16) 0.91553(12) 0.0202(4) Uani 1 1 d . . . . .
C20 C 0.77784(17) 0.35111(16) 0.83511(12) 0.0179(4) Uani 1 1 d . . . . .
C21 C 0.74132(16) 0.45755(15) 0.78830(11) 0.0160(3) Uani 1 1 d . . . . .
C22 C 0.68136(16) 0.47502(15) 0.70251(11) 0.0159(3) Uani 1 1 d . . . . .
C23 C 0.71984(17) 0.53953(16) 0.62958(12) 0.0183(4) Uani 1 1 d . . . . .
H23 H 0.788658 0.561524 0.635873 0.022 Uiso 1 1 calc R U . . .
C24 C 0.66541(16) 0.57267(14) 0.55060(11) 0.0137(3) Uani 1 1 d . . . . .
C25 C 0.71350(16) 0.64764(14) 0.48386(11) 0.0141(3) Uani 1 1 d . . . . .
C26 C 0.63617(17) 0.76432(15) 0.47346(12) 0.0177(4) Uani 1 1 d . . . . .
C27 C 0.67340(19) 0.83435(15) 0.40932(13) 0.0213(4) Uani 1 1 d . . . . .
C28 C 0.79242(19) 0.78782(17) 0.35541(12) 0.0221(4) Uani 1 1 d . . . . .
C29 C 0.87317(17) 0.67240(17) 0.36526(12) 0.0202(4) Uani 1 1 d . . . . .
C30 C 0.83267(17) 0.60373(15) 0.42871(12) 0.0159(3) Uani 1 1 d . . . . .
C31 C 0.02862(17) 0.13322(15) 0.52324(12) 0.0187(4) Uani 1 1 d . . . . .
C32 C 0.02661(19) 0.21773(16) 0.45616(14) 0.0244(4) Uani 1 1 d . . . . .
H32 H -0.049544 0.287400 0.454407 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1357(2) 0.19995(18) 0.39217(14) 0.0283(4) Uani 1 1 d . . . . .
H33 H 0.134549 0.258030 0.346948 0.034 Uiso 1 1 calc R U . . .
C34 C 0.2469(2) 0.09784(19) 0.39355(14) 0.0297(4) Uani 1 1 d . . . . .
H34 H 0.321471 0.085493 0.349226 0.036 Uiso 1 1 calc R U . . .
C35 C 0.24791(19) 0.01437(17) 0.46008(14) 0.0263(4) Uani 1 1 d . . . . .
H35 H 0.323741 -0.055728 0.461062 0.032 Uiso 1 1 calc R U . . .
C36 C 0.13966(18) 0.03136(16) 0.52564(13) 0.0211(4) Uani 1 1 d . . . . .
H36 H 0.141757 -0.026178 0.571554 0.025 Uiso 1 1 calc R U . . .
C37 C -0.0827(2) 0.07949(18) 0.65884(13) 0.0263(4) Uani 1 1 d . . . . .
H37A H -0.058215 0.002021 0.635913 0.040 Uiso 1 1 calc R U . . .
H37B H -0.169662 0.105139 0.694923 0.040 Uiso 1 1 calc R U . . .
H37C H -0.019024 0.076908 0.696892 0.040 Uiso 1 1 calc R U . . .
C38 C 0.4784(5) 0.4873(4) -0.0561(3) 0.0215(12) Uani 0.5 1 d G U P . .
C39 C 0.4427(4) 0.5907(5) -0.10653(19) 0.0303(19) Uani 0.5 1 d G U P . .
C40 C 0.4404(4) 0.6894(4) -0.07092(19) 0.0196(12) Uani 0.5 1 d G U P . .
C41 C 0.4739(3) 0.6847(2) 0.01514(19) 0.0233(8) Uani 0.5 1 d G U P . .
C42 C 0.5096(3) 0.5813(2) 0.06559(14) 0.0207(8) Uani 0.5 1 d G U P . .
C43 C 0.5118(4) 0.4826(2) 0.0300(2) 0.0253(12) Uani 0.5 1 d G U P . .
O7 O 0.5490(5) 0.3845(5) 0.0845(3) 0.0367(12) Uani 0.5 1 d . . P . .
C44 C 0.5506(9) 0.2769(6) 0.0540(7) 0.056(3) Uani 0.5 1 d . . P . .
Co1 Co 0.50765(2) 0.43095(2) 0.59523(2) 0.01266(8) Uani 1 1 d . . . . .
F1 F 0.12705(10) 0.34635(9) 0.85505(7) 0.0244(2) Uani 1 1 d . . . . .
F2 F 0.12138(11) 0.16810(10) 0.96019(8) 0.0308(3) Uani 1 1 d . . . . .
F3 F 0.34265(13) -0.02646(10) 0.97151(9) 0.0366(3) Uani 1 1 d . . . . .
F4 F 0.57162(12) -0.03887(10) 0.87420(10) 0.0398(3) Uani 1 1 d . . . . .
F5 F 0.58387(10) 0.14018(10) 0.77056(8) 0.0304(3) Uani 1 1 d . . . . .
F6 F 0.00124(10) 0.62142(10) 0.78044(8) 0.0262(2) Uani 1 1 d . . . . .
F7 F -0.16403(12) 0.82543(11) 0.85250(9) 0.0410(3) Uani 1 1 d . . . . .
F8 F -0.07541(16) 0.98955(10) 0.87446(9) 0.0509(4) Uani 1 1 d . . . . .
F9 F 0.17889(17) 0.95114(11) 0.81663(10) 0.0535(4) Uani 1 1 d . . . . .
F10 F 0.34223(13) 0.75205(11) 0.73530(9) 0.0387(3) Uani 1 1 d . . . . .
F11 F 0.71894(11) 0.65224(9) 0.78951(7) 0.0238(2) Uani 1 1 d . . . . .
F12 F 0.81633(11) 0.61617(10) 0.94669(7) 0.0292(3) Uani 1 1 d . . . . .
F13 F 0.89215(11) 0.40495(11) 1.03009(7) 0.0298(3) Uani 1 1 d . . . . .
F14 F 0.86147(11) 0.22884(10) 0.95853(8) 0.0283(3) Uani 1 1 d . . . . .
F15 F 0.76561(11) 0.26141(9) 0.80247(7) 0.0255(2) Uani 1 1 d . . . . .
F16 F 0.52069(10) 0.81056(9) 0.52660(8) 0.0272(2) Uani 1 1 d . . . . .
F17 F 0.59427(12) 0.94582(9) 0.39847(9) 0.0328(3) Uani 1 1 d . . . . .
F18 F 0.83021(12) 0.85439(10) 0.29261(8) 0.0320(3) Uani 1 1 d . . . . .
F19 F 0.98965(11) 0.62772(11) 0.31307(8) 0.0322(3) Uani 1 1 d . . . . .
F20 F 0.91230(10) 0.49084(9) 0.43539(7) 0.0236(2) Uani 1 1 d . . . . .
O1 O 0.44062(11) 0.32194(10) 0.67262(8) 0.0151(2) Uani 1 1 d . . . . .
O2 O 0.33798(11) 0.56730(10) 0.64130(8) 0.0170(3) Uani 1 1 d . . . . .
O3 O 0.60078(12) 0.43082(10) 0.70232(8) 0.0170(3) Uani 1 1 d . . . . .
O4 O 0.57422(11) 0.54893(10) 0.52767(8) 0.0147(2) Uani 1 1 d . . . . .
O5 O 0.66833(13) 0.29804(12) 0.52644(9) 0.0201(3) Uani 1 1 d . . . . .
O6 O -0.08459(12) 0.15914(11) 0.58383(9) 0.0238(3) Uani 1 1 d . . . . .
H5A H 0.738(3) 0.259(2) 0.5459(18) 0.039(7) Uiso 1 1 d . . . . .
H5B H 0.682(3) 0.319(2) 0.472(2) 0.052(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F1 1.343(2) . ?
C1 C2 1.378(3) . ?
C1 C6 1.396(2) . ?
C2 F2 1.336(2) . ?
C2 C3 1.372(3) . ?
C3 F3 1.336(2) . ?
C3 C4 1.380(3) . ?
C4 F4 1.339(2) . ?
C4 C5 1.379(3) . ?
C5 F5 1.335(2) . ?
C5 C6 1.398(2) . ?
C6 C7 1.506(2) . ?
C7 O1 1.261(2) . ?
C7 C8 1.411(2) . ?
C8 C9 1.389(2) . ?
C8 H8 0.9500 . ?
C9 O2 1.274(2) . ?
C9 C10 1.507(2) . ?
C10 C11 1.389(3) . ?
C10 C15 1.389(3) . ?
C11 F6 1.342(2) . ?
C11 C12 1.378(3) . ?
C12 F7 1.334(2) . ?
C12 C13 1.378(3) . ?
C13 F8 1.335(2) . ?
C13 C14 1.373(3) . ?
C14 F9 1.348(3) . ?
C14 C15 1.382(3) . ?
C15 F10 1.338(2) . ?
C16 F11 1.341(2) . ?
C16 C17 1.383(3) . ?
C16 C21 1.388(3) . ?
C17 F12 1.342(2) . ?
C17 C18 1.376(3) . ?
C18 F13 1.339(2) . ?
C18 C19 1.376(3) . ?
C19 F14 1.338(2) . ?
C19 C20 1.379(3) . ?
C20 F15 1.340(2) . ?
C20 C21 1.394(3) . ?
C21 C22 1.507(2) . ?
C22 O3 1.252(2) . ?
C22 C23 1.421(2) . ?
C23 C24 1.375(2) . ?
C23 H23 0.9500 . ?
C24 O4 1.292(2) . ?
C24 C25 1.505(2) . ?
C25 C30 1.382(2) . ?
C25 C26 1.384(2) . ?
C26 F16 1.341(2) . ?
C26 C27 1.379(3) . ?
C27 F17 1.338(2) . ?
C27 C28 1.375(3) . ?
C28 F18 1.339(2) . ?
C28 C29 1.379(3) . ?
C29 F19 1.341(2) . ?
C29 C30 1.378(2) . ?
C30 F20 1.346(2) . ?
C31 O6 1.377(2) . ?
C31 C36 1.387(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O6 1.435(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 0.621(3) 2_665 ?
C38 C42 0.843(7) 2_665 ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C38 O7 1.554(8) 2_665 ?
C38 C38 1.912(5) 2_665 ?
C39 O7 0.519(6) 2_665 ?
C39 C40 1.3900 . ?
C39 C43 1.431(8) 2_665 ?
C39 C44 1.947(7) 2_665 ?
C40 C44 0.566(7) 2_665 ?
C40 O7 0.929(7) 2_665 ?
C40 C41 1.3900 . ?
C41 C44 1.129(11) 2_665 ?
C41 C42 1.3900 . ?
C41 O7 1.897(6) 2_665 ?
C42 C43 1.3900 . ?
C42 C43 1.800(3) 2_665 ?
C43 C43 0.990(7) 2_665 ?
C43 O7 1.373(4) . ?
O7 C44 1.466(8) . ?
Co1 O1 2.0242(12) . ?
Co1 O2 2.0500(12) . ?
Co1 O4 2.0533(12) . ?
Co1 O3 2.0585(12) . ?
Co1 O5 2.0928(13) . ?
Co1 O4 2.1424(12) 2_666 ?
O5 H5A 0.83(3) . ?
O5 H5B 0.84(3) . ?

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
F1 C1 C2 116.41(15) . . ?
F1 C1 C6 120.70(15) . . ?
C2 C1 C6 122.83(16) . . ?
F2 C2 C3 120.15(16) . . ?
F2 C2 C1 120.12(16) . . ?
C3 C2 C1 119.71(17) . . ?
F3 C3 C2 120.30(17) . . ?
F3 C3 C4 120.17(17) . . ?
C2 C3 C4 119.53(17) . . ?
F4 C4 C5 120.45(17) . . ?
F4 C4 C3 119.34(17) . . ?
C5 C4 C3 120.22(17) . . ?
F5 C5 C4 117.05(16) . . ?
F5 C5 C6 120.89(16) . . ?
C4 C5 C6 122.04(17) . . ?
C1 C6 C5 115.68(16) . . ?
C1 C6 C7 123.31(15) . . ?
C5 C6 C7 120.98(15) . . ?
O1 C7 C8 125.86(15) . . ?
O1 C7 C6 115.66(15) . . ?
C8 C7 C6 118.49(15) . . ?
C9 C8 C7 124.36(16) . . ?
C9 C8 H8 117.8 . . ?
C7 C8 H8 117.8 . . ?
O2 C9 C8 126.99(16) . . ?
O2 C9 C10 116.04(15) . . ?
C8 C9 C10 116.95(15) . . ?
C11 C10 C15 116.80(17) . . ?
C11 C10 C9 122.27(16) . . ?
C15 C10 C9 120.90(17) . . ?
F6 C11 C12 117.70(17) . . ?
F6 C11 C10 119.79(16) . . ?
C12 C11 C10 122.50(18) . . ?
F7 C12 C13 120.22(18) . . ?
F7 C12 C11 120.62(19) . . ?
C13 C12 C11 119.16(19) . . ?
F8 C13 C14 120.2(2) . . ?
F8 C13 C12 119.9(2) . . ?
C14 C13 C12 119.88(18) . . ?
F9 C14 C13 120.04(19) . . ?
F9 C14 C15 119.6(2) . . ?
C13 C14 C15 120.3(2) . . ?
F10 C15 C14 118.55(18) . . ?
F10 C15 C10 120.17(17) . . ?
C14 C15 C10 121.25(19) . . ?
F11 C16 C17 117.43(16) . . ?
F11 C16 C21 120.70(15) . . ?
C17 C16 C21 121.81(17) . . ?
F12 C17 C18 119.57(16) . . ?
F12 C17 C16 120.61(17) . . ?
C18 C17 C16 119.81(17) . . ?
F13 C18 C17 119.78(17) . . ?
F13 C18 C19 120.03(17) . . ?
C17 C18 C19 120.19(16) . . ?
F14 C19 C18 120.39(16) . . ?
F14 C19 C20 120.41(17) . . ?
C18 C19 C20 119.19(17) . . ?
F15 C20 C19 116.93(16) . . ?
F15 C20 C21 120.60(15) . . ?
C19 C20 C21 122.46(17) . . ?
C16 C21 C20 116.52(16) . . ?
C16 C21 C22 123.05(16) . . ?
C20 C21 C22 120.34(16) . . ?
O3 C22 C23 125.69(15) . . ?
O3 C22 C21 116.23(15) . . ?
C23 C22 C21 118.07(15) . . ?
C24 C23 C22 125.20(16) . . ?
C24 C23 H23 117.4 . . ?
C22 C23 H23 117.4 . . ?
O4 C24 C23 127.14(15) . . ?
O4 C24 C25 115.54(14) . . ?
C23 C24 C25 117.30(15) . . ?
C30 C25 C26 117.25(16) . . ?
C30 C25 C24 122.38(15) . . ?
C26 C25 C24 120.33(15) . . ?
F16 C26 C27 118.89(16) . . ?
F16 C26 C25 119.05(16) . . ?
C27 C26 C25 122.06(17) . . ?
F17 C27 C28 120.13(17) . . ?
F17 C27 C26 120.68(17) . . ?
C28 C27 C26 119.18(17) . . ?
F18 C28 C27 120.06(17) . . ?
F18 C28 C29 119.65(18) . . ?
C27 C28 C29 120.28(16) . . ?
F19 C29 C30 120.54(17) . . ?
F19 C29 C28 120.04(16) . . ?
C30 C29 C28 119.41(17) . . ?
F20 C30 C29 118.07(16) . . ?
F20 C30 C25 120.13(15) . . ?
C29 C30 C25 121.79(16) . . ?
O6 C31 C36 124.46(17) . . ?
O6 C31 C32 115.47(16) . . ?
C36 C31 C32 120.07(18) . . ?
C33 C32 C31 119.87(18) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.47(18) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.29(19) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 121.03(18) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 119.26(18) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
O6 C37 H37A 109.5 . . ?
O6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C42 143.0(15) 2_665 2_665 ?
C43 C38 C39 81.0(8) 2_665 . ?
C42 C38 C39 135.2(8) 2_665 . ?
C43 C38 C43 39.2(8) 2_665 . ?
C42 C38 C43 104.7(8) 2_665 . ?
C39 C38 C43 120.0 . . ?
C43 C38 O7 61.7(7) 2_665 2_665 ?
C42 C38 O7 154.1(9) 2_665 2_665 ?
C39 C38 O7 19.3(2) . 2_665 ?
C43 C38 O7 100.7(2) . 2_665 ?
C43 C38 C38 27.4(6) 2_665 2_665 ?
C42 C38 C38 116.4(9) 2_665 2_665 ?
C39 C38 C38 108.23(19) . 2_665 ?
C43 C38 C38 11.8(2) . 2_665 ?
O7 C38 C38 88.9(2) 2_665 2_665 ?
O7 C39 C40 22.0(8) 2_665 . ?
O7 C39 C38 98.4(8) 2_665 . ?
C40 C39 C38 120.0 . . ?
O7 C39 C43 73.1(7) 2_665 2_665 ?
C40 C39 C43 94.70(17) . 2_665 ?
C38 C39 C43 25.36(17) . 2_665 ?
O7 C39 C44 19.1(8) 2_665 2_665 ?
C40 C39 C44 3.5(3) . 2_665 ?
C38 C39 C44 117.4(3) . 2_665 ?
C43 C39 C44 92.1(3) 2_665 2_665 ?
C44 C40 O7 156.8(13) 2_665 2_665 ?
C44 C40 C39 168.0(11) 2_665 . ?
O7 C40 C39 12.1(4) 2_665 . ?
C44 C40 C41 51.6(11) 2_665 . ?
O7 C40 C41 108.1(3) 2_665 . ?
C39 C40 C41 120.0 . . ?
C44 C41 C40 23.1(3) 2_665 . ?
C44 C41 C42 142.6(3) 2_665 . ?
C40 C41 C42 120.0 . . ?
C44 C41 O7 50.5(3) 2_665 2_665 ?
C40 C41 O7 27.7(2) . 2_665 ?
C42 C41 O7 92.3(2) . 2_665 ?
C38 C42 C43 15.6(5) 2_665 . ?
C38 C42 C41 135.2(5) 2_665 . ?
C43 C42 C41 120.0 . . ?
C38 C42 C43 48.3(2) 2_665 2_665 ?
C43 C42 C43 33.1(3) . 2_665 ?
C41 C42 C43 86.9(3) . 2_665 ?
C38 C43 C43 117.5(10) 2_665 2_665 ?
C38 C43 O7 94.8(8) 2_665 . ?
C43 C43 O7 147.2(4) 2_665 . ?
C38 C43 C42 21.4(7) 2_665 . ?
C43 C43 C42 96.8(3) 2_665 . ?
O7 C43 C42 115.9(3) . . ?
C38 C43 C38 140.8(7) 2_665 . ?
C43 C43 C38 23.3(3) 2_665 . ?
O7 C43 C38 124.1(3) . . ?
C42 C43 C38 120.0 . . ?
C38 C43 C39 73.6(9) 2_665 2_665 ?
C43 C43 C39 167.6(5) 2_665 2_665 ?
O7 C43 C39 21.2(3) . 2_665 ?
C42 C43 C39 94.7(3) . 2_665 ?
C38 C43 C39 145.2(3) . 2_665 ?
C38 C43 C42 166.6(11) 2_665 2_665 ?
C43 C43 C42 50.1(2) 2_665 2_665 ?
O7 C43 C42 97.2(4) . 2_665 ?
C42 C43 C42 146.9(4) . 2_665 ?
C38 C43 C42 27.0(4) . 2_665 ?
C39 C43 C42 118.3(3) 2_665 2_665 ?
C39 O7 C40 146.0(12) 2_665 2_665 ?
C39 O7 C43 85.7(7) 2_665 . ?
C40 O7 C43 127.7(7) 2_665 . ?
C39 O7 C44 154.3(8) 2_665 . ?
C40 O7 C44 8.7(6) 2_665 . ?
C43 O7 C44 119.9(5) . . ?
C39 O7 C38 62.3(6) 2_665 2_665 ?
C40 O7 C38 150.9(8) 2_665 2_665 ?
C43 O7 C38 23.5(2) . 2_665 ?
C44 O7 C38 143.3(5) . 2_665 ?
C39 O7 C41 167.9(10) 2_665 2_665 ?
C40 O7 C41 44.1(4) 2_665 2_665 ?
C43 O7 C41 83.6(3) . 2_665 ?
C44 O7 C41 36.5(5) . 2_665 ?
C38 O7 C41 106.9(4) 2_665 2_665 ?
C40 C44 C41 105.3(13) 2_665 2_665 ?
C40 C44 O7 14.4(9) 2_665 . ?
C41 C44 O7 93.0(5) 2_665 . ?
C40 C44 C39 8.5(8) 2_665 2_665 ?
C41 C44 C39 99.5(5) 2_665 2_665 ?
O7 C44 C39 6.7(2) . 2_665 ?
O1 Co1 O2 89.07(5) . . ?
O1 Co1 O4 174.68(5) . . ?
O2 Co1 O4 88.25(5) . . ?
O1 Co1 O3 86.48(5) . . ?
O2 Co1 O3 94.45(5) . . ?
O4 Co1 O3 89.15(5) . . ?
O1 Co1 O5 94.45(5) . . ?
O2 Co1 O5 169.97(5) . . ?
O4 Co1 O5 88.95(5) . . ?
O3 Co1 O5 95.13(5) . . ?
O1 Co1 O4 103.55(5) . 2_666 ?
O2 Co1 O4 85.88(5) . 2_666 ?
O4 Co1 O4 80.84(5) . 2_666 ?
O3 Co1 O4 169.97(5) . 2_666 ?
O5 Co1 O4 84.17(5) . 2_666 ?
C7 O1 Co1 123.43(11) . . ?
C9 O2 Co1 121.81(11) . . ?
C22 O3 Co1 126.53(11) . . ?
C24 O4 Co1 124.35(10) . . ?
C24 O4 Co1 134.24(10) . 2_666 ?
Co1 O4 Co1 99.16(5) . 2_666 ?
Co1 O5 H5A 125.9(18) . . ?
Co1 O5 H5B 109(2) . . ?
H5A O5 H5B 111(3) . . ?
C31 O6 C37 117.27(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 F2 -1.1(3) . . . . ?
C6 C1 C2 F2 -178.08(16) . . . . ?
F1 C1 C2 C3 177.15(16) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
F2 C2 C3 F3 -1.4(3) . . . . ?
C1 C2 C3 F3 -179.65(17) . . . . ?
F2 C2 C3 C4 178.11(18) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
F3 C3 C4 F4 -0.2(3) . . . . ?
C2 C3 C4 F4 -179.77(18) . . . . ?
F3 C3 C4 C5 179.68(18) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
F4 C4 C5 F5 -1.8(3) . . . . ?
C3 C4 C5 F5 178.27(17) . . . . ?
F4 C4 C5 C6 179.71(17) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
F1 C1 C6 C5 -177.08(16) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
F1 C1 C6 C7 0.8(3) . . . . ?
C2 C1 C6 C7 177.64(16) . . . . ?
F5 C5 C6 C1 -178.20(16) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
F5 C5 C6 C7 3.9(3) . . . . ?
C4 C5 C6 C7 -177.67(17) . . . . ?
C1 C6 C7 O1 -143.14(16) . . . . ?
C5 C6 C7 O1 34.6(2) . . . . ?
C1 C6 C7 C8 36.4(2) . . . . ?
C5 C6 C7 C8 -145.86(17) . . . . ?
O1 C7 C8 C9 3.2(3) . . . . ?
C6 C7 C8 C9 -176.27(15) . . . . ?
C7 C8 C9 O2 -3.5(3) . . . . ?
C7 C8 C9 C10 177.87(16) . . . . ?
O2 C9 C10 C11 128.02(18) . . . . ?
C8 C9 C10 C11 -53.2(2) . . . . ?
O2 C9 C10 C15 -53.8(2) . . . . ?
C8 C9 C10 C15 124.96(18) . . . . ?
C15 C10 C11 F6 178.59(16) . . . . ?
C9 C10 C11 F6 -3.2(3) . . . . ?
C15 C10 C11 C12 -0.7(3) . . . . ?
C9 C10 C11 C12 177.52(17) . . . . ?
F6 C11 C12 F7 -1.5(3) . . . . ?
C10 C11 C12 F7 177.81(16) . . . . ?
F6 C11 C12 C13 178.92(17) . . . . ?
C10 C11 C12 C13 -1.8(3) . . . . ?
F7 C12 C13 F8 1.4(3) . . . . ?
C11 C12 C13 F8 -179.07(18) . . . . ?
F7 C12 C13 C14 -177.77(18) . . . . ?
C11 C12 C13 C14 1.8(3) . . . . ?
F8 C13 C14 F9 1.1(3) . . . . ?
C12 C13 C14 F9 -179.74(19) . . . . ?
F8 C13 C14 C15 -178.50(19) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
F9 C14 C15 F10 -0.8(3) . . . . ?
C13 C14 C15 F10 178.78(18) . . . . ?
F9 C14 C15 C10 177.15(18) . . . . ?
C13 C14 C15 C10 -3.2(3) . . . . ?
C11 C10 C15 F10 -178.83(17) . . . . ?
C9 C10 C15 F10 2.9(3) . . . . ?
C11 C10 C15 C14 3.2(3) . . . . ?
C9 C10 C15 C14 -175.06(18) . . . . ?
F11 C16 C17 F12 -0.5(2) . . . . ?
C21 C16 C17 F12 -177.81(15) . . . . ?
F11 C16 C17 C18 178.22(15) . . . . ?
C21 C16 C17 C18 1.0(3) . . . . ?
F12 C17 C18 F13 -1.8(3) . . . . ?
C16 C17 C18 F13 179.45(15) . . . . ?
F12 C17 C18 C19 177.47(16) . . . . ?
C16 C17 C18 C19 -1.3(3) . . . . ?
F13 C18 C19 F14 1.0(3) . . . . ?
C17 C18 C19 F14 -178.26(16) . . . . ?
F13 C18 C19 C20 179.77(15) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
F14 C19 C20 F15 -1.2(2) . . . . ?
C18 C19 C20 F15 -179.98(15) . . . . ?
F14 C19 C20 C21 179.42(15) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
F11 C16 C21 C20 -177.01(15) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
F11 C16 C21 C22 -0.4(3) . . . . ?
C17 C16 C21 C22 176.76(16) . . . . ?
F15 C20 C21 C16 179.67(15) . . . . ?
C19 C20 C21 C16 -1.0(3) . . . . ?
F15 C20 C21 C22 3.0(2) . . . . ?
C19 C20 C21 C22 -177.67(16) . . . . ?
C16 C21 C22 O3 -136.16(17) . . . . ?
C20 C21 C22 O3 40.3(2) . . . . ?
C16 C21 C22 C23 43.7(2) . . . . ?
C20 C21 C22 C23 -139.86(17) . . . . ?
O3 C22 C23 C24 6.5(3) . . . . ?
C21 C22 C23 C24 -173.34(16) . . . . ?
C22 C23 C24 O4 -2.1(3) . . . . ?
C22 C23 C24 C25 176.00(16) . . . . ?
O4 C24 C25 C30 -105.46(18) . . . . ?
C23 C24 C25 C30 76.2(2) . . . . ?
O4 C24 C25 C26 72.3(2) . . . . ?
C23 C24 C25 C26 -106.07(19) . . . . ?
C30 C25 C26 F16 -179.05(15) . . . . ?
C24 C25 C26 F16 3.1(2) . . . . ?
C30 C25 C26 C27 1.8(3) . . . . ?
C24 C25 C26 C27 -176.08(16) . . . . ?
F16 C26 C27 F17 -1.8(3) . . . . ?
C25 C26 C27 F17 177.36(15) . . . . ?
F16 C26 C27 C28 179.18(15) . . . . ?
C25 C26 C27 C28 -1.7(3) . . . . ?
F17 C27 C28 F18 0.9(3) . . . . ?
C26 C27 C28 F18 179.88(15) . . . . ?
F17 C27 C28 C29 -178.78(16) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
F18 C28 C29 F19 1.0(3) . . . . ?
C27 C28 C29 F19 -179.40(16) . . . . ?
F18 C28 C29 C30 -178.68(16) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
F19 C29 C30 F20 -1.1(2) . . . . ?
C28 C29 C30 F20 178.54(15) . . . . ?
F19 C29 C30 C25 179.55(15) . . . . ?
C28 C29 C30 C25 -0.8(3) . . . . ?
C26 C25 C30 F20 -179.86(15) . . . . ?
C24 C25 C30 F20 -2.0(2) . . . . ?
C26 C25 C30 C29 -0.5(2) . . . . ?
C24 C25 C30 C29 177.28(16) . . . . ?
O6 C31 C32 C33 179.88(16) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C32 C33 C34 C35 -0.5(3) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
O6 C31 C36 C35 179.34(16) . . . . ?
C32 C31 C36 C35 -0.6(3) . . . . ?
C34 C35 C36 C31 0.8(3) . . . . ?
C43 C38 C39 O7 0.0(7) 2_665 . . 2_665 ?
C42 C38 C39 O7 -171.1(18) 2_665 . . 2_665 ?
C43 C38 C39 O7 4.4(8) . . . 2_665 ?
C38 C38 C39 O7 2.9(8) 2_665 . . 2_665 ?
C43 C38 C39 C40 -4.4(7) 2_665 . . . ?
C42 C38 C39 C40 -175.5(12) 2_665 . . . ?
C43 C38 C39 C40 0.0 . . . . ?
O7 C38 C39 C40 -4.4(8) 2_665 . . . ?
C38 C38 C39 C40 -1.5(2) 2_665 . . . ?
C42 C38 C39 C43 -171.0(19) 2_665 . . 2_665 ?
C43 C38 C39 C43 4.4(7) . . . 2_665 ?
O7 C38 C39 C43 0.0(7) 2_665 . . 2_665 ?
C38 C38 C39 C43 2.9(5) 2_665 . . 2_665 ?
C43 C38 C39 C44 -1.8(7) 2_665 . . 2_665 ?
C42 C38 C39 C44 -172.8(13) 2_665 . . 2_665 ?
C43 C38 C39 C44 2.6(4) . . . 2_665 ?
O7 C38 C39 C44 -1.8(8) 2_665 . . 2_665 ?
C38 C38 C39 C44 1.1(5) 2_665 . . 2_665 ?
O7 C39 C40 C44 31(5) 2_665 . . 2_665 ?
C38 C39 C40 C44 42(6) . . . 2_665 ?
C43 C39 C40 C44 41(6) 2_665 . . 2_665 ?
C38 C39 C40 O7 12(2) . . . 2_665 ?
C43 C39 C40 O7 10(2) 2_665 . . 2_665 ?
C44 C39 C40 O7 -31(5) 2_665 . . 2_665 ?
O7 C39 C40 C41 -12(2) 2_665 . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C43 C39 C40 C41 -1.9(3) 2_665 . . . ?
C44 C39 C40 C41 -42(6) 2_665 . . . ?
O7 C40 C41 C44 167.2(18) 2_665 . . 2_665 ?
C39 C40 C41 C44 169.7(15) . . . 2_665 ?
C44 C40 C41 C42 -169.7(15) 2_665 . . . ?
O7 C40 C41 C42 -2.5(5) 2_665 . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C44 C40 C41 O7 -167.2(18) 2_665 . . 2_665 ?
C39 C40 C41 O7 2.5(5) . . . 2_665 ?
C44 C41 C42 C38 -2.1(12) 2_665 . . 2_665 ?
C40 C41 C42 C38 4.6(7) . . . 2_665 ?
O7 C41 C42 C38 3.4(6) 2_665 . . 2_665 ?
C44 C41 C42 C43 -6.6(10) 2_665 . . . ?
C40 C41 C42 C43 0.0 . . . . ?
O7 C41 C42 C43 -1.2(2) 2_665 . . . ?
C44 C41 C42 C43 -5.1(10) 2_665 . . 2_665 ?
C40 C41 C42 C43 1.5(2) . . . 2_665 ?
O7 C41 C42 C43 0.32(19) 2_665 . . 2_665 ?
C41 C42 C43 C38 168.0(18) . . . 2_665 ?
C43 C42 C43 C38 165(2) 2_665 . . 2_665 ?
C38 C42 C43 C43 -165(2) 2_665 . . 2_665 ?
C41 C42 C43 C43 2.7(4) . . . 2_665 ?
C38 C42 C43 O7 11.6(17) 2_665 . . . ?
C41 C42 C43 O7 179.6(4) . . . . ?
C43 C42 C43 O7 176.9(6) 2_665 . . . ?
C38 C42 C43 C38 -168.0(18) 2_665 . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C43 C42 C43 C38 -2.7(4) 2_665 . . . ?
C38 C42 C43 C39 10.1(15) 2_665 . . 2_665 ?
C41 C42 C43 C39 178.1(5) . . . 2_665 ?
C43 C42 C43 C39 175.4(8) 2_665 . . 2_665 ?
C38 C42 C43 C42 -165(3) 2_665 . . 2_665 ?
C41 C42 C43 C42 2.7(8) . . . 2_665 ?
C43 C42 C43 C42 0.0(4) 2_665 . . 2_665 ?
C43 C38 C43 C38 0.0(3) 2_665 . . 2_665 ?
C42 C38 C43 C38 169.8(19) 2_665 . . 2_665 ?
C39 C38 C43 C38 -6.9(10) . . . 2_665 ?
O7 C38 C43 C38 -5.4(9) 2_665 . . 2_665 ?
C42 C38 C43 C43 169.8(19) 2_665 . . 2_665 ?
C39 C38 C43 C43 -6.9(10) . . . 2_665 ?
O7 C38 C43 C43 -5.4(9) 2_665 . . 2_665 ?
C38 C38 C43 C43 0.0(3) 2_665 . . 2_665 ?
C43 C38 C43 O7 -172.7(12) 2_665 . . . ?
C42 C38 C43 O7 -2.9(9) 2_665 . . . ?
C39 C38 C43 O7 -179.6(4) . . . . ?
O7 C38 C43 O7 -178.1(3) 2_665 . . . ?
C38 C38 C43 O7 -172.7(13) 2_665 . . . ?
C43 C38 C43 C42 6.9(10) 2_665 . . . ?
C42 C38 C43 C42 176.7(9) 2_665 . . . ?
C39 C38 C43 C42 0.0 . . . . ?
O7 C38 C43 C42 1.5(3) 2_665 . . . ?
C38 C38 C43 C42 6.9(10) 2_665 . . . ?
C43 C38 C43 C39 -169.8(16) 2_665 . . 2_665 ?
C42 C38 C43 C39 0.0(8) 2_665 . . 2_665 ?
C39 C38 C43 C39 -176.7(8) . . . 2_665 ?
O7 C38 C43 C39 -175.2(8) 2_665 . . 2_665 ?
C38 C38 C43 C39 -169.8(17) 2_665 . . 2_665 ?
C43 C38 C43 C42 -169.8(19) 2_665 . . 2_665 ?
C39 C38 C43 C42 -176.7(9) . . . 2_665 ?
O7 C38 C43 C42 -175.2(11) 2_665 . . 2_665 ?
C38 C38 C43 C42 -169.8(19) 2_665 . . 2_665 ?
C38 C43 O7 C39 0.0(5) 2_665 . . 2_665 ?
C43 C43 O7 C39 170.1(16) 2_665 . . 2_665 ?
C42 C43 O7 C39 -4.2(7) . . . 2_665 ?
C38 C43 O7 C39 175.4(9) . . . 2_665 ?
C42 C43 O7 C39 174.1(11) 2_665 . . 2_665 ?
C38 C43 O7 C40 -172.8(14) 2_665 . . 2_665 ?
C43 C43 O7 C40 -2.7(8) 2_665 . . 2_665 ?
C42 C43 O7 C40 -177.0(9) . . . 2_665 ?
C38 C43 O7 C40 2.6(9) . . . 2_665 ?
C39 C43 O7 C40 -172.8(16) 2_665 . . 2_665 ?
C42 C43 O7 C40 1.2(5) 2_665 . . 2_665 ?
C38 C43 O7 C44 -177.6(9) 2_665 . . . ?
C43 C43 O7 C44 -7.5(11) 2_665 . . . ?
C42 C43 O7 C44 178.2(5) . . . . ?
C38 C43 O7 C44 -2.2(6) . . . . ?
C39 C43 O7 C44 -177.6(11) 2_665 . . . ?
C42 C43 O7 C44 -3.5(6) 2_665 . . . ?
C43 C43 O7 C38 170.0(17) 2_665 . . 2_665 ?
C42 C43 O7 C38 -4.2(6) . . . 2_665 ?
C38 C43 O7 C38 175.4(8) . . . 2_665 ?
C39 C43 O7 C38 0.0(5) 2_665 . . 2_665 ?
C42 C43 O7 C38 174.0(11) 2_665 . . 2_665 ?
C38 C43 O7 C41 -174.4(11) 2_665 . . 2_665 ?
C43 C43 O7 C41 -4.3(7) 2_665 . . 2_665 ?
C42 C43 O7 C41 -178.6(5) . . . 2_665 ?
C38 C43 O7 C41 1.0(4) . . . 2_665 ?
C39 C43 O7 C41 -174.4(11) 2_665 . . 2_665 ?
C42 C43 O7 C41 -0.33(13) 2_665 . . 2_665 ?
C39 O7 C44 C40 -20(4) 2_665 . . 2_665 ?
C43 O7 C44 C40 154(4) . . . 2_665 ?
C38 O7 C44 C40 153(4) 2_665 . . 2_665 ?
C41 O7 C44 C40 149(4) 2_665 . . 2_665 ?
C39 O7 C44 C41 -169(3) 2_665 . . 2_665 ?
C40 O7 C44 C41 -149(4) 2_665 . . 2_665 ?
C43 O7 C44 C41 5.4(8) . . . 2_665 ?
C38 O7 C44 C41 3.8(10) 2_665 . . 2_665 ?
C40 O7 C44 C39 20(4) 2_665 . . 2_665 ?
C43 O7 C44 C39 175(3) . . . 2_665 ?
C38 O7 C44 C39 173(3) 2_665 . . 2_665 ?
C41 O7 C44 C39 169(3) 2_665 . . 2_665 ?
C8 C7 O1 Co1 19.0(2) . . . . ?
C6 C7 O1 Co1 -161.51(10) . . . . ?
C8 C9 O2 Co1 -17.9(2) . . . . ?
C10 C9 O2 Co1 160.75(11) . . . . ?
C23 C22 O3 Co1 3.3(3) . . . . ?
C21 C22 O3 Co1 -176.84(11) . . . . ?
C23 C24 O4 Co1 -10.9(2) . . . . ?
C25 C24 O4 Co1 170.92(10) . . . . ?
C23 C24 O4 Co1 -170.05(13) . . . 2_666 ?
C25 C24 O4 Co1 11.8(2) . . . 2_666 ?
C36 C31 O6 C37 5.7(2) . . . . ?
C32 C31 O6 C37 -174.40(15) . . . . ?

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_190328a_a
_database_code_depnum_ccdc_archive 'CCDC 1906908'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H8 F40 Ni2 O10, 3(C8 H10)'
_chemical_formula_sum            'C84 H38 F40 Ni2 O10'
_chemical_formula_weight         2084.56

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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                   11.3282(4)
_cell_length_b                   12.2953(4)
_cell_length_c                   14.9836(4)
_cell_angle_alpha                82.2410(10)
_cell_angle_beta                 80.8980(10)
_cell_angle_gamma                75.3040(10)
_cell_volume                     1983.42(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    120
_cell_measurement_theta_min      1.7351
_cell_measurement_theta_max      21.9558

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             1038
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.92

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            22974
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6992
_reflns_number_gt                5932
_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 Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebshle, rev 833)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+1.1870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6992
_refine_ls_number_parameters     624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
C1 C 0.5885(2) 1.3243(2) 0.16399(15) 0.0239(5) Uani 1 1 d . . . . .
C2 C 0.6018(2) 1.4154(2) 0.10226(16) 0.0269(5) Uani 1 1 d . . . . .
C3 C 0.7141(2) 1.4169(2) 0.05189(16) 0.0294(6) Uani 1 1 d . . . . .
C4 C 0.8129(2) 1.3267(2) 0.06430(16) 0.0289(6) Uani 1 1 d . . . . .
C5 C 0.7978(2) 1.2367(2) 0.12645(16) 0.0245(5) Uani 1 1 d . . . . .
C6 C 0.6861(2) 1.23142(19) 0.17856(14) 0.0199(5) Uani 1 1 d . . . . .
C7 C 0.6679(2) 1.13480(19) 0.24822(14) 0.0190(5) Uani 1 1 d . . . . .
C8 C 0.7296(2) 1.02437(19) 0.22966(15) 0.0213(5) Uani 1 1 d . . . . .
H8 H 0.781224 1.014689 0.173418 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7202(2) 0.92843(19) 0.28797(14) 0.0192(5) Uani 1 1 d . . . . .
C10 C 0.7961(2) 0.81752(19) 0.25580(14) 0.0213(5) Uani 1 1 d . . . . .
C11 C 0.7405(2) 0.7334(2) 0.24368(15) 0.0262(5) Uani 1 1 d . . . . .
C12 C 0.8068(3) 0.6357(2) 0.20629(16) 0.0320(6) Uani 1 1 d . . . . .
C13 C 0.9324(3) 0.6181(2) 0.18398(17) 0.0371(7) Uani 1 1 d . . . . .
C14 C 0.9910(2) 0.6979(2) 0.19751(18) 0.0348(6) Uani 1 1 d . . . . .
C15 C 0.9224(2) 0.7969(2) 0.23202(16) 0.0281(6) Uani 1 1 d . . . . .
C16 C 0.2443(2) 1.1437(2) 0.16874(17) 0.0303(6) Uani 1 1 d . . . . .
C17 C 0.1943(2) 1.1668(3) 0.08808(17) 0.0369(7) Uani 1 1 d . . . . .
C18 C 0.1688(2) 1.0815(3) 0.05053(16) 0.0379(7) Uani 1 1 d . . . . .
C19 C 0.1909(2) 0.9742(3) 0.09298(17) 0.0368(7) Uani 1 1 d . . . . .
C20 C 0.2405(2) 0.9519(2) 0.17379(16) 0.0288(6) Uani 1 1 d . . . . .
C21 C 0.2691(2) 1.0352(2) 0.21325(15) 0.0233(5) Uani 1 1 d . . . . .
C22 C 0.3316(2) 1.0109(2) 0.29786(15) 0.0219(5) Uani 1 1 d . . . . .
C23 C 0.2808(2) 0.9492(2) 0.37421(15) 0.0238(5) Uani 1 1 d . . . . .
H23 H 0.210137 0.924003 0.368145 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3253(2) 0.92266(19) 0.45650(15) 0.0195(5) Uani 1 1 d . . . . .
C25 C 0.2576(2) 0.85617(19) 0.52896(15) 0.0206(5) Uani 1 1 d . . . . .
C26 C 0.3073(2) 0.7439(2) 0.55528(16) 0.0267(5) Uani 1 1 d . . . . .
C27 C 0.2487(3) 0.6829(2) 0.62385(17) 0.0311(6) Uani 1 1 d . . . . .
C28 C 0.1367(2) 0.7351(2) 0.66794(16) 0.0335(6) Uani 1 1 d . . . . .
C29 C 0.0848(2) 0.8464(2) 0.64405(17) 0.0330(6) Uani 1 1 d . . . . .
C30 C 0.1448(2) 0.9054(2) 0.57509(16) 0.0273(6) Uani 1 1 d . . . . .
C31 C 0.2948(3) 0.4977(3) 0.3711(2) 0.0498(8) Uani 1 1 d . . . . .
C32 C 0.2150(3) 0.4582(3) 0.3291(2) 0.0516(8) Uani 1 1 d . . . . .
H32 H 0.217904 0.470722 0.264950 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1313(3) 0.4009(3) 0.3789(2) 0.0478(8) Uani 1 1 d . . . . .
H33 H 0.078581 0.374462 0.348080 0.057 Uiso 1 1 calc R U . . .
C34 C 0.1230(3) 0.3812(2) 0.4731(2) 0.0422(7) Uani 1 1 d . . . . .
C35 C 0.2027(3) 0.4200(2) 0.5151(2) 0.0468(8) Uani 1 1 d . . . . .
H35 H 0.199334 0.408050 0.579319 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2878(3) 0.4764(3) 0.4648(2) 0.0484(8) Uani 1 1 d . . . . .
H36 H 0.342317 0.500801 0.495465 0.058 Uiso 1 1 calc R U . . .
C37 C 0.3844(4) 0.5624(3) 0.3178(3) 0.0723(11) Uani 1 1 d . . . . .
H37A H 0.468617 0.521691 0.327116 0.108 Uiso 1 1 calc R U . . .
H37B H 0.366982 0.637702 0.338772 0.108 Uiso 1 1 calc R U . . .
H37C H 0.375827 0.569805 0.253098 0.108 Uiso 1 1 calc R U . . .
C38 C 0.0336(3) 0.3169(3) 0.5271(2) 0.0561(9) Uani 1 1 d . . . . .
H38A H 0.077377 0.238769 0.543209 0.084 Uiso 1 1 calc R U . . .
H38B H -0.031003 0.317197 0.490514 0.084 Uiso 1 1 calc R U . . .
H38C H -0.003727 0.352930 0.582630 0.084 Uiso 1 1 calc R U . . .
C39 C 0.5266(2) 1.0622(2) 0.06009(16) 0.0295(6) Uani 1 1 d . . . . .
H39 H 0.545152 1.104488 0.102401 0.035 Uiso 1 1 calc R U . . .
C40 C 0.5346(2) 0.9484(2) 0.08203(16) 0.0292(6) Uani 1 1 d . . . . .
H40 H 0.558778 0.913629 0.138996 0.035 Uiso 1 1 calc R U . . .
C41 C 0.5079(2) 0.8834(2) 0.02233(16) 0.0283(6) Uani 1 1 d . . . . .
C42 C 0.5143(3) 0.7591(2) 0.0459(2) 0.0467(8) Uani 1 1 d . . . . .
H42A H 0.543869 0.734649 0.105080 0.070 Uiso 1 1 calc R U . . .
H42B H 0.570981 0.716318 -0.000625 0.070 Uiso 1 1 calc R U . . .
H42C H 0.432192 0.745450 0.048482 0.070 Uiso 1 1 calc R U . . .
F1 F 0.47556(12) 1.32658(12) 0.20731(9) 0.0326(3) Uani 1 1 d . . . . .
F2 F 0.50502(14) 1.50324(12) 0.09142(10) 0.0406(4) Uani 1 1 d . . . . .
F3 F 0.72785(15) 1.50561(13) -0.00735(10) 0.0453(4) Uani 1 1 d . . . . .
F4 F 0.92303(14) 1.32874(14) 0.01737(11) 0.0454(4) Uani 1 1 d . . . . .
F5 F 0.89909(12) 1.15329(12) 0.13747(10) 0.0344(4) Uani 1 1 d . . . . .
F6 F 0.61855(13) 0.74737(12) 0.26462(10) 0.0350(3) Uani 1 1 d . . . . .
F7 F 0.74856(17) 0.55913(12) 0.19108(11) 0.0485(4) Uani 1 1 d . . . . .
F8 F 0.99702(17) 0.52249(13) 0.14981(11) 0.0557(5) Uani 1 1 d . . . . .
F9 F 1.11331(14) 0.68055(14) 0.17690(12) 0.0530(5) Uani 1 1 d . . . . .
F10 F 0.98332(13) 0.87355(13) 0.24323(11) 0.0399(4) Uani 1 1 d . . . . .
F11 F 0.26707(16) 1.22902(13) 0.20414(11) 0.0482(4) Uani 1 1 d . . . . .
F12 F 0.17355(17) 1.27185(16) 0.04593(12) 0.0613(5) Uani 1 1 d . . . . .
F13 F 0.12198(15) 1.10312(17) -0.02881(10) 0.0566(5) Uani 1 1 d . . . . .
F14 F 0.16805(17) 0.89028(16) 0.05459(12) 0.0601(5) Uani 1 1 d . . . . .
F15 F 0.26577(15) 0.84462(13) 0.21141(11) 0.0442(4) Uani 1 1 d . . . . .
F16 F 0.41825(14) 0.69288(12) 0.51476(10) 0.0385(4) Uani 1 1 d . . . . .
F17 F 0.30137(17) 0.57532(13) 0.65029(11) 0.0490(4) Uani 1 1 d . . . . .
F18 F 0.07911(15) 0.67659(15) 0.73581(10) 0.0498(4) Uani 1 1 d . . . . .
F19 F -0.02364(14) 0.89675(16) 0.68793(11) 0.0553(5) Uani 1 1 d . . . . .
F20 F 0.09342(13) 1.01561(13) 0.55431(10) 0.0386(4) Uani 1 1 d . . . . .
Ni1 Ni 0.51235(2) 1.05426(2) 0.39884(2) 0.01705(8) Uani 1 1 d . . . . .
O1 O 0.59495(13) 1.16261(13) 0.31855(10) 0.0203(3) Uani 1 1 d . . . . .
O2 O 0.65249(13) 0.92255(13) 0.36404(10) 0.0207(3) Uani 1 1 d . . . . .
O3 O 0.42448(14) 1.05001(14) 0.29347(10) 0.0229(4) Uani 1 1 d . . . . .
O4 O 0.41965(13) 0.94823(12) 0.47870(10) 0.0191(3) Uani 1 1 d . . . . .
O5 O 0.36873(16) 1.18185(16) 0.44613(14) 0.0297(4) Uani 1 1 d . . . . .
H5A H 0.351(3) 1.255(3) 0.422(2) 0.076(12) Uiso 1 1 d . . . . .
H5B H 0.355(3) 1.182(3) 0.499(2) 0.062(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F1 1.335(3) . ?
C1 C2 1.376(3) . ?
C1 C6 1.394(3) . ?
C2 F2 1.342(3) . ?
C2 C3 1.376(3) . ?
C3 F3 1.335(3) . ?
C3 C4 1.378(4) . ?
C4 F4 1.336(3) . ?
C4 C5 1.374(3) . ?
C5 F5 1.346(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.505(3) . ?
C7 O1 1.260(3) . ?
C7 C8 1.403(3) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 O2 1.273(3) . ?
C9 C10 1.511(3) . ?
C10 C11 1.384(3) . ?
C10 C15 1.385(3) . ?
C11 F6 1.339(3) . ?
C11 C12 1.383(3) . ?
C12 F7 1.340(3) . ?
C12 C13 1.377(4) . ?
C13 F8 1.337(3) . ?
C13 C14 1.367(4) . ?
C14 F9 1.340(3) . ?
C14 C15 1.384(3) . ?
C15 F10 1.342(3) . ?
C16 F11 1.334(3) . ?
C16 C17 1.380(3) . ?
C16 C21 1.390(3) . ?
C17 F12 1.340(3) . ?
C17 C18 1.365(4) . ?
C18 F13 1.345(3) . ?
C18 C19 1.366(4) . ?
C19 F14 1.343(3) . ?
C19 C20 1.380(3) . ?
C20 F15 1.341(3) . ?
C20 C21 1.376(3) . ?
C21 C22 1.507(3) . ?
C22 O3 1.252(3) . ?
C22 C23 1.412(3) . ?
C23 C24 1.373(3) . ?
C23 H23 0.9500 . ?
C24 O4 1.289(3) . ?
C24 C25 1.500(3) . ?
C25 C26 1.382(3) . ?
C25 C30 1.385(3) . ?
C26 F16 1.342(3) . ?
C26 C27 1.374(3) . ?
C27 F17 1.340(3) . ?
C27 C28 1.376(4) . ?
C28 F18 1.344(3) . ?
C28 C29 1.369(4) . ?
C29 F19 1.339(3) . ?
C29 C30 1.372(3) . ?
C30 F20 1.347(3) . ?
C31 C36 1.386(4) . ?
C31 C32 1.390(4) . ?
C31 C37 1.511(5) . ?
C32 C33 1.388(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(4) . ?
C34 C38 1.511(4) . ?
C35 C36 1.395(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.377(3) . ?
C39 C41 1.386(3) 2_675 ?
C39 H39 0.9500 . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.508(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Ni1 O1 1.9853(15) . ?
Ni1 O3 2.0081(15) . ?
Ni1 O2 2.0189(15) . ?
Ni1 O4 2.0274(15) . ?
Ni1 O5 2.0617(17) . ?
Ni1 O4 2.0931(14) 2_676 ?
O5 H5A 0.91(4) . ?
O5 H5B 0.78(3) . ?

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
F1 C1 C2 116.7(2) . . ?
F1 C1 C6 120.9(2) . . ?
C2 C1 C6 122.3(2) . . ?
F2 C2 C3 119.9(2) . . ?
F2 C2 C1 119.9(2) . . ?
C3 C2 C1 120.1(2) . . ?
F3 C3 C2 120.4(2) . . ?
F3 C3 C4 120.3(2) . . ?
C2 C3 C4 119.3(2) . . ?
F4 C4 C5 120.7(2) . . ?
F4 C4 C3 119.7(2) . . ?
C5 C4 C3 119.6(2) . . ?
F5 C5 C4 116.5(2) . . ?
F5 C5 C6 120.4(2) . . ?
C4 C5 C6 123.0(2) . . ?
C5 C6 C1 115.5(2) . . ?
C5 C6 C7 124.0(2) . . ?
C1 C6 C7 120.5(2) . . ?
O1 C7 C8 126.1(2) . . ?
O1 C7 C6 115.07(19) . . ?
C8 C7 C6 118.79(19) . . ?
C9 C8 C7 124.3(2) . . ?
C9 C8 H8 117.8 . . ?
C7 C8 H8 117.8 . . ?
O2 C9 C8 127.7(2) . . ?
O2 C9 C10 116.30(19) . . ?
C8 C9 C10 116.00(19) . . ?
C11 C10 C15 116.6(2) . . ?
C11 C10 C9 120.8(2) . . ?
C15 C10 C9 122.4(2) . . ?
F6 C11 C12 118.0(2) . . ?
F6 C11 C10 120.2(2) . . ?
C12 C11 C10 121.7(2) . . ?
F7 C12 C13 120.3(2) . . ?
F7 C12 C11 119.9(2) . . ?
C13 C12 C11 119.8(2) . . ?
F8 C13 C14 120.2(3) . . ?
F8 C13 C12 119.8(3) . . ?
C14 C13 C12 120.0(2) . . ?
F9 C14 C13 120.2(2) . . ?
F9 C14 C15 120.5(3) . . ?
C13 C14 C15 119.3(2) . . ?
F10 C15 C14 117.4(2) . . ?
F10 C15 C10 120.2(2) . . ?
C14 C15 C10 122.4(2) . . ?
F11 C16 C17 118.2(2) . . ?
F11 C16 C21 120.3(2) . . ?
C17 C16 C21 121.5(3) . . ?
F12 C17 C18 120.3(2) . . ?
F12 C17 C16 120.1(3) . . ?
C18 C17 C16 119.6(3) . . ?
F13 C18 C17 119.9(3) . . ?
F13 C18 C19 119.8(3) . . ?
C17 C18 C19 120.4(2) . . ?
F14 C19 C18 120.0(2) . . ?
F14 C19 C20 120.4(3) . . ?
C18 C19 C20 119.6(3) . . ?
F15 C20 C21 120.3(2) . . ?
F15 C20 C19 117.8(2) . . ?
C21 C20 C19 121.8(2) . . ?
C20 C21 C16 117.1(2) . . ?
C20 C21 C22 122.5(2) . . ?
C16 C21 C22 120.3(2) . . ?
O3 C22 C23 126.0(2) . . ?
O3 C22 C21 115.5(2) . . ?
C23 C22 C21 118.4(2) . . ?
C24 C23 C22 125.3(2) . . ?
C24 C23 H23 117.3 . . ?
C22 C23 H23 117.3 . . ?
O4 C24 C23 127.2(2) . . ?
O4 C24 C25 115.94(19) . . ?
C23 C24 C25 116.9(2) . . ?
C26 C25 C30 116.9(2) . . ?
C26 C25 C24 121.4(2) . . ?
C30 C25 C24 121.7(2) . . ?
F16 C26 C27 118.5(2) . . ?
F16 C26 C25 119.3(2) . . ?
C27 C26 C25 122.1(2) . . ?
F17 C27 C26 120.8(2) . . ?
F17 C27 C28 120.0(2) . . ?
C26 C27 C28 119.2(2) . . ?
F18 C28 C29 120.0(2) . . ?
F18 C28 C27 119.7(2) . . ?
C29 C28 C27 120.4(2) . . ?
F19 C29 C28 120.0(2) . . ?
F19 C29 C30 120.6(2) . . ?
C28 C29 C30 119.5(2) . . ?
F20 C30 C29 118.4(2) . . ?
F20 C30 C25 119.6(2) . . ?
C29 C30 C25 122.0(2) . . ?
C36 C31 C32 117.1(3) . . ?
C36 C31 C37 120.9(3) . . ?
C32 C31 C37 122.0(3) . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 121.4(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 117.3(3) . . ?
C35 C34 C38 121.3(3) . . ?
C33 C34 C38 121.4(3) . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 121.5(3) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 121.5(2) . 2_675 ?
C40 C39 H39 119.3 . . ?
C41 C39 H39 119.3 2_675 . ?
C39 C40 C41 121.2(2) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C39 C41 C40 117.3(2) 2_675 . ?
C39 C41 C42 120.8(2) 2_675 . ?
C40 C41 C42 121.8(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 Ni1 O3 86.69(6) . . ?
O1 Ni1 O2 91.47(6) . . ?
O3 Ni1 O2 93.53(6) . . ?
O1 Ni1 O4 177.04(6) . . ?
O3 Ni1 O4 91.26(6) . . ?
O2 Ni1 O4 90.79(6) . . ?
O1 Ni1 O5 92.45(7) . . ?
O3 Ni1 O5 90.00(7) . . ?
O2 Ni1 O5 174.87(7) . . ?
O4 Ni1 O5 85.41(7) . . ?
O1 Ni1 O4 101.30(6) . 2_676 ?
O3 Ni1 O4 171.10(6) . 2_676 ?
O2 Ni1 O4 90.20(6) . 2_676 ?
O4 Ni1 O4 80.60(6) . 2_676 ?
O5 Ni1 O4 85.78(7) . 2_676 ?
C7 O1 Ni1 122.27(14) . . ?
C9 O2 Ni1 120.46(14) . . ?
C22 O3 Ni1 125.43(14) . . ?
C24 O4 Ni1 123.21(14) . . ?
C24 O4 Ni1 134.88(14) . 2_676 ?
Ni1 O4 Ni1 99.40(6) . 2_676 ?
Ni1 O5 H5A 127(2) . . ?
Ni1 O5 H5B 116(2) . . ?
H5A O5 H5B 107(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 F2 3.3(3) . . . . ?
C6 C1 C2 F2 -179.4(2) . . . . ?
F1 C1 C2 C3 -177.0(2) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
F2 C2 C3 F3 0.5(4) . . . . ?
C1 C2 C3 F3 -179.3(2) . . . . ?
F2 C2 C3 C4 179.4(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
F3 C3 C4 F4 0.7(4) . . . . ?
C2 C3 C4 F4 -178.3(2) . . . . ?
F3 C3 C4 C5 179.1(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
F4 C4 C5 F5 0.7(3) . . . . ?
C3 C4 C5 F5 -177.7(2) . . . . ?
F4 C4 C5 C6 178.5(2) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
F5 C5 C6 C1 177.6(2) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
F5 C5 C6 C7 -1.1(3) . . . . ?
C4 C5 C6 C7 -178.8(2) . . . . ?
F1 C1 C6 C5 177.1(2) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
F1 C1 C6 C7 -4.1(3) . . . . ?
C2 C1 C6 C7 178.7(2) . . . . ?
C5 C6 C7 O1 142.9(2) . . . . ?
C1 C6 C7 O1 -35.8(3) . . . . ?
C5 C6 C7 C8 -38.2(3) . . . . ?
C1 C6 C7 C8 143.1(2) . . . . ?
O1 C7 C8 C9 -1.0(4) . . . . ?
C6 C7 C8 C9 -179.8(2) . . . . ?
C7 C8 C9 O2 3.3(4) . . . . ?
C7 C8 C9 C10 -178.9(2) . . . . ?
O2 C9 C10 C11 58.2(3) . . . . ?
C8 C9 C10 C11 -119.8(2) . . . . ?
O2 C9 C10 C15 -125.6(2) . . . . ?
C8 C9 C10 C15 56.4(3) . . . . ?
C15 C10 C11 F6 -179.6(2) . . . . ?
C9 C10 C11 F6 -3.2(3) . . . . ?
C15 C10 C11 C12 -2.5(3) . . . . ?
C9 C10 C11 C12 173.8(2) . . . . ?
F6 C11 C12 F7 0.8(3) . . . . ?
C10 C11 C12 F7 -176.3(2) . . . . ?
F6 C11 C12 C13 -179.9(2) . . . . ?
C10 C11 C12 C13 3.0(4) . . . . ?
F7 C12 C13 F8 -2.3(4) . . . . ?
C11 C12 C13 F8 178.4(2) . . . . ?
F7 C12 C13 C14 178.3(2) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
F8 C13 C14 F9 -0.2(4) . . . . ?
C12 C13 C14 F9 179.2(2) . . . . ?
F8 C13 C14 C15 179.3(2) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
F9 C14 C15 F10 0.3(4) . . . . ?
C13 C14 C15 F10 -179.2(2) . . . . ?
F9 C14 C15 C10 -178.8(2) . . . . ?
C13 C14 C15 C10 1.7(4) . . . . ?
C11 C10 C15 F10 -178.9(2) . . . . ?
C9 C10 C15 F10 4.8(3) . . . . ?
C11 C10 C15 C14 0.2(4) . . . . ?
C9 C10 C15 C14 -176.1(2) . . . . ?
F11 C16 C17 F12 2.1(4) . . . . ?
C21 C16 C17 F12 -178.8(2) . . . . ?
F11 C16 C17 C18 -179.4(2) . . . . ?
C21 C16 C17 C18 -0.2(4) . . . . ?
F12 C17 C18 F13 -0.4(4) . . . . ?
C16 C17 C18 F13 -178.9(2) . . . . ?
F12 C17 C18 C19 179.4(2) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
F13 C18 C19 F14 1.2(4) . . . . ?
C17 C18 C19 F14 -178.6(2) . . . . ?
F13 C18 C19 C20 179.1(2) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
F14 C19 C20 F15 0.7(4) . . . . ?
C18 C19 C20 F15 -177.2(2) . . . . ?
F14 C19 C20 C21 177.7(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
F15 C20 C21 C16 177.8(2) . . . . ?
C19 C20 C21 C16 0.8(4) . . . . ?
F15 C20 C21 C22 1.4(3) . . . . ?
C19 C20 C21 C22 -175.5(2) . . . . ?
F11 C16 C21 C20 178.5(2) . . . . ?
C17 C16 C21 C20 -0.6(4) . . . . ?
F11 C16 C21 C22 -5.1(3) . . . . ?
C17 C16 C21 C22 175.8(2) . . . . ?
C20 C21 C22 O3 129.3(2) . . . . ?
C16 C21 C22 O3 -46.9(3) . . . . ?
C20 C21 C22 C23 -51.7(3) . . . . ?
C16 C21 C22 C23 132.1(2) . . . . ?
O3 C22 C23 C24 0.4(4) . . . . ?
C21 C22 C23 C24 -178.5(2) . . . . ?
C22 C23 C24 O4 -0.2(4) . . . . ?
C22 C23 C24 C25 -180.0(2) . . . . ?
O4 C24 C25 C26 -71.8(3) . . . . ?
C23 C24 C25 C26 108.0(3) . . . . ?
O4 C24 C25 C30 105.5(2) . . . . ?
C23 C24 C25 C30 -74.7(3) . . . . ?
C30 C25 C26 F16 -178.0(2) . . . . ?
C24 C25 C26 F16 -0.5(3) . . . . ?
C30 C25 C26 C27 0.0(3) . . . . ?
C24 C25 C26 C27 177.5(2) . . . . ?
F16 C26 C27 F17 0.6(4) . . . . ?
C25 C26 C27 F17 -177.4(2) . . . . ?
F16 C26 C27 C28 178.0(2) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
F17 C27 C28 F18 -1.8(4) . . . . ?
C26 C27 C28 F18 -179.3(2) . . . . ?
F17 C27 C28 C29 177.1(2) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
F18 C28 C29 F19 -0.4(4) . . . . ?
C27 C28 C29 F19 -179.3(2) . . . . ?
F18 C28 C29 C30 179.6(2) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
F19 C29 C30 F20 1.6(4) . . . . ?
C28 C29 C30 F20 -178.4(2) . . . . ?
F19 C29 C30 C25 179.3(2) . . . . ?
C28 C29 C30 C25 -0.6(4) . . . . ?
C26 C25 C30 F20 178.0(2) . . . . ?
C24 C25 C30 F20 0.5(3) . . . . ?
C26 C25 C30 C29 0.3(4) . . . . ?
C24 C25 C30 C29 -177.2(2) . . . . ?
C36 C31 C32 C33 0.6(4) . . . . ?
C37 C31 C32 C33 -178.7(3) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C32 C33 C34 C38 -178.8(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C38 C34 C35 C36 178.0(3) . . . . ?
C32 C31 C36 C35 -1.4(4) . . . . ?
C37 C31 C36 C35 177.9(3) . . . . ?
C34 C35 C36 C31 1.2(4) . . . . ?
C41 C39 C40 C41 -0.2(4) 2_675 . . . ?
C39 C40 C41 C39 0.2(4) . . . 2_675 ?
C39 C40 C41 C42 -179.1(2) . . . . ?
C8 C7 O1 Ni1 -20.0(3) . . . . ?
C6 C7 O1 Ni1 158.77(14) . . . . ?
C8 C9 O2 Ni1 15.4(3) . . . . ?
C10 C9 O2 Ni1 -162.37(14) . . . . ?
C23 C22 O3 Ni1 -9.0(3) . . . . ?
C21 C22 O3 Ni1 169.82(14) . . . . ?
C23 C24 O4 Ni1 8.5(3) . . . . ?
C25 C24 O4 Ni1 -171.77(14) . . . . ?
C23 C24 O4 Ni1 166.51(17) . . . 2_676 ?
C25 C24 O4 Ni1 -13.7(3) . . . 2_676 ?

_refine_diff_density_max         0.245
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_180710B_a
_database_code_depnum_ccdc_archive 'CCDC 1906909'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H8 F40 Ni2 O10, 2(C7 H8 O), C7 O'
_chemical_formula_sum            'C81 H24 F40 Ni2 O13'
_chemical_formula_weight         2082.42

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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                   11.3320(3)
_cell_length_b                   12.6485(3)
_cell_length_c                   14.8671(4)
_cell_angle_alpha                84.8820(10)
_cell_angle_beta                 80.3850(10)
_cell_angle_gamma                65.6710(10)
_cell_volume                     1913.94(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    209
_cell_measurement_theta_min      1.9975
_cell_measurement_theta_max      24.7340

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_F_000             1030
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.203
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            22126
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6753
_reflns_number_gt                6000
_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 Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+1.8423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6753
_refine_ls_number_parameters     646
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.054
_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
C1 C 0.2423(2) 0.25684(18) 0.85767(14) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.2365(2) 0.1646(2) 0.91262(15) 0.0204(5) Uani 1 1 d . . . . .
C3 C 0.3481(2) 0.06579(19) 0.91756(15) 0.0234(5) Uani 1 1 d . . . . .
C4 C 0.4641(2) 0.05927(19) 0.86708(16) 0.0247(5) Uani 1 1 d . . . . .
C5 C 0.4684(2) 0.15221(19) 0.81263(15) 0.0194(5) Uani 1 1 d . . . . .
C6 C 0.3574(2) 0.25460(18) 0.80576(14) 0.0151(4) Uani 1 1 d . . . . .
C7 C 0.36399(19) 0.35315(18) 0.74317(13) 0.0139(4) Uani 1 1 d . . . . .
C8 C 0.2834(2) 0.46723(18) 0.77004(14) 0.0156(4) Uani 1 1 d . . . . .
H8 H 0.230621 0.477435 0.828061 0.019 Uiso 1 1 calc R U . . .
C9 C 0.2751(2) 0.56638(18) 0.71808(14) 0.0147(4) Uani 1 1 d . . . . .
C10 C 0.1792(2) 0.68089(18) 0.75669(14) 0.0174(5) Uani 1 1 d . . . . .
C11 C 0.0491(2) 0.70282(19) 0.78764(14) 0.0202(5) Uani 1 1 d . . . . .
C12 C 0.0056(3) 0.8894(2) 0.83852(16) 0.0325(6) Uani 1 1 d . . . . .
C13 C -0.0382(2) 0.8058(2) 0.82671(16) 0.0266(5) Uani 1 1 d . . . . .
C14 C 0.1337(3) 0.8712(2) 0.80868(17) 0.0336(6) Uani 1 1 d . . . . .
C15 C 0.2181(2) 0.7695(2) 0.76659(16) 0.0261(5) Uani 1 1 d . . . . .
C16 C 0.7565(2) 0.54500(18) 0.82633(14) 0.0169(4) Uani 1 1 d . . . . .
C17 C 0.8065(2) 0.5281(2) 0.90758(14) 0.0197(5) Uani 1 1 d . . . . .
C18 C 0.8431(2) 0.4212(2) 0.95089(14) 0.0204(5) Uani 1 1 d . . . . .
C19 C 0.8280(2) 0.33234(19) 0.91455(14) 0.0195(5) Uani 1 1 d . . . . .
C20 C 0.7766(2) 0.35098(19) 0.83395(14) 0.0175(4) Uani 1 1 d . . . . .
C21 C 0.7400(2) 0.45748(18) 0.78700(14) 0.0153(4) Uani 1 1 d . . . . .
C22 C 0.6802(2) 0.47533(18) 0.70064(14) 0.0146(4) Uani 1 1 d . . . . .
C23 C 0.7198(2) 0.53871(18) 0.62743(14) 0.0178(5) Uani 1 1 d . . . . .
H23 H 0.789393 0.559797 0.633563 0.021 Uiso 1 1 calc R U . . .
C24 C 0.66516(19) 0.57200(17) 0.54817(14) 0.0133(4) Uani 1 1 d . . . . .
C25 C 0.7129(2) 0.64749(17) 0.48176(13) 0.0135(4) Uani 1 1 d . . . . .
C26 C 0.6348(2) 0.76438(18) 0.47232(14) 0.0170(4) Uani 1 1 d . . . . .
C27 C 0.6722(2) 0.83524(18) 0.40904(15) 0.0210(5) Uani 1 1 d . . . . .
C28 C 0.7915(2) 0.7897(2) 0.35519(15) 0.0213(5) Uani 1 1 d . . . . .
C29 C 0.8732(2) 0.6741(2) 0.36404(15) 0.0203(5) Uani 1 1 d . . . . .
C30 C 0.8329(2) 0.60456(18) 0.42680(14) 0.0157(4) Uani 1 1 d . . . . .
C31 C 0.0284(2) 0.13350(19) 0.52421(15) 0.0190(5) Uani 1 1 d . . . . .
C32 C 0.0257(2) 0.21905(19) 0.45814(16) 0.0239(5) Uani 1 1 d . . . . .
H32 H -0.050538 0.289131 0.457507 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1345(2) 0.2019(2) 0.39320(16) 0.0274(5) Uani 1 1 d . . . . .
H33 H 0.132847 0.260649 0.348258 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2453(2) 0.0999(2) 0.39348(17) 0.0287(6) Uani 1 1 d . . . . .
H34 H 0.319679 0.088136 0.348738 0.034 Uiso 1 1 calc R U . . .
C35 C 0.2472(2) 0.0151(2) 0.45910(16) 0.0257(5) Uani 1 1 d . . . . .
H35 H 0.323269 -0.055210 0.459019 0.031 Uiso 1 1 calc R U . . .
C36 C 0.1394(2) 0.03131(19) 0.52539(15) 0.0208(5) Uani 1 1 d . . . . .
H36 H 0.141858 -0.026994 0.570886 0.025 Uiso 1 1 calc R U . . .
C37 C -0.0818(2) 0.0775(2) 0.65993(15) 0.0254(5) Uani 1 1 d . . . . .
H37A H -0.057486 0.000534 0.635836 0.038 Uiso 1 1 calc R U . . .
H37B H -0.168473 0.102639 0.696806 0.038 Uiso 1 1 calc R U . . .
H37C H -0.017338 0.073902 0.697920 0.038 Uiso 1 1 calc R U . . .
F1 F 0.12799(12) 0.34857(11) 0.85320(9) 0.0238(3) Uani 1 1 d . . . . .
F2 F 0.12207(13) 0.17086(12) 0.95868(9) 0.0296(3) Uani 1 1 d . . . . .
F3 F 0.34351(14) -0.02436(12) 0.96997(10) 0.0347(4) Uani 1 1 d . . . . .
F4 F 0.57294(14) -0.03754(12) 0.87200(11) 0.0384(4) Uani 1 1 d . . . . .
F5 F 0.58555(12) 0.14115(11) 0.76795(10) 0.0300(3) Uani 1 1 d . . . . .
F6 F 0.00354(12) 0.62185(11) 0.77897(9) 0.0256(3) Uani 1 1 d . . . . .
F7 F -0.16390(14) 0.82458(13) 0.85289(10) 0.0397(4) Uani 1 1 d . . . . .
F8 F -0.07744(18) 0.98961(12) 0.87756(11) 0.0494(5) Uani 1 1 d . . . . .
F9 F 0.17624(19) 0.95312(13) 0.82053(11) 0.0510(5) Uani 1 1 d . . . . .
F10 F 0.34191(15) 0.75563(13) 0.73725(10) 0.0379(4) Uani 1 1 d . . . . .
F11 F 0.71869(13) 0.65202(11) 0.78803(8) 0.0232(3) Uani 1 1 d . . . . .
F12 F 0.81683(14) 0.61551(12) 0.94568(9) 0.0284(3) Uani 1 1 d . . . . .
F13 F 0.89249(13) 0.40446(12) 1.02941(8) 0.0290(3) Uani 1 1 d . . . . .
F14 F 0.86120(13) 0.22857(11) 0.95761(9) 0.0274(3) Uani 1 1 d . . . . .
F15 F 0.76357(13) 0.26186(11) 0.80128(9) 0.0249(3) Uani 1 1 d . . . . .
F16 F 0.51920(12) 0.80983(11) 0.52553(9) 0.0266(3) Uani 1 1 d . . . . .
F17 F 0.59242(14) 0.94694(11) 0.39867(10) 0.0324(3) Uani 1 1 d . . . . .
F18 F 0.82931(15) 0.85704(12) 0.29274(9) 0.0321(3) Uani 1 1 d . . . . .
F19 F 0.99042(13) 0.63062(13) 0.31226(9) 0.0319(3) Uani 1 1 d . . . . .
F20 F 0.91316(12) 0.49153(10) 0.43297(9) 0.0235(3) Uani 1 1 d . . . . .
Ni1 Ni 0.50724(2) 0.43357(2) 0.59532(2) 0.01225(8) Uani 1 1 d . . . . .
O1 O 0.44346(13) 0.32372(12) 0.67029(9) 0.0144(3) Uani 1 1 d . . . . .
O2 O 0.34292(14) 0.57088(12) 0.64132(9) 0.0158(3) Uani 1 1 d . . . . .
O3 O 0.59896(14) 0.43190(12) 0.70059(9) 0.0161(3) Uani 1 1 d . . . . .
O4 O 0.57491(13) 0.54755(12) 0.52485(9) 0.0138(3) Uani 1 1 d . . . . .
O5 O 0.66538(15) 0.29892(13) 0.52821(11) 0.0182(3) Uani 1 1 d . . . . .
O6 O -0.08485(15) 0.15866(13) 0.58562(11) 0.0235(4) Uani 1 1 d . . . . .
C38 C 0.4883(5) 0.5179(3) 0.9705(3) 0.0259(15) Uani 0.5 1 d G U P . .
C39 C 0.4895(3) 0.4199(3) 0.93403(17) 0.0195(10) Uani 0.5 1 d G U P . .
C40 C 0.5248(4) 0.3160(3) 0.9840(2) 0.0252(10) Uani 0.5 1 d G U P . .
C41 C 0.5589(5) 0.3100(4) 1.0705(2) 0.0183(14) Uani 0.5 1 d G U P . .
C42 C 0.5578(5) 0.4080(5) 1.1069(2) 0.029(2) Uani 0.5 1 d G U P . .
C43 C 0.5225(6) 0.5119(4) 1.0569(3) 0.0211(15) Uani 0.5 1 d G U P . .
O7 O 0.4499(5) 0.6173(5) 0.9164(4) 0.0344(13) Uani 0.5 1 d . . P . .
C44 C 0.4510(11) 0.7237(7) 0.9482(7) 0.051(3) Uani 0.5 1 d . . P . .
H5A H 0.745(3) 0.259(2) 0.5471(19) 0.039(8) Uiso 1 1 d . . . . .
H5B H 0.683(3) 0.315(3) 0.476(2) 0.051(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F1 1.343(2) . ?
C1 C2 1.382(3) . ?
C1 C6 1.391(3) . ?
C2 F2 1.336(2) . ?
C2 C3 1.371(3) . ?
C3 F3 1.337(2) . ?
C3 C4 1.375(3) . ?
C4 F4 1.340(3) . ?
C4 C5 1.380(3) . ?
C5 F5 1.339(2) . ?
C5 C6 1.395(3) . ?
C6 C7 1.507(3) . ?
C7 O1 1.262(2) . ?
C7 C8 1.404(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 O2 1.276(2) . ?
C9 C10 1.501(3) . ?
C10 C11 1.386(3) . ?
C10 C15 1.390(3) . ?
C11 F6 1.347(3) . ?
C11 C13 1.376(3) . ?
C12 F8 1.340(3) . ?
C12 C14 1.373(4) . ?
C12 C13 1.375(4) . ?
C13 F7 1.338(3) . ?
C14 F9 1.345(3) . ?
C14 C15 1.375(4) . ?
C15 F10 1.340(3) . ?
C16 F11 1.344(2) . ?
C16 C17 1.382(3) . ?
C16 C21 1.387(3) . ?
C17 F12 1.340(2) . ?
C17 C18 1.374(3) . ?
C18 F13 1.341(2) . ?
C18 C19 1.372(3) . ?
C19 F14 1.341(2) . ?
C19 C20 1.379(3) . ?
C20 F15 1.337(2) . ?
C20 C21 1.394(3) . ?
C21 C22 1.507(3) . ?
C22 O3 1.251(2) . ?
C22 C23 1.417(3) . ?
C23 C24 1.375(3) . ?
C23 H23 0.9500 . ?
C24 O4 1.288(2) . ?
C24 C25 1.503(3) . ?
C25 C30 1.382(3) . ?
C25 C26 1.384(3) . ?
C26 F16 1.336(2) . ?
C26 C27 1.378(3) . ?
C27 F17 1.339(2) . ?
C27 C28 1.371(3) . ?
C28 F18 1.341(2) . ?
C28 C29 1.379(3) . ?
C29 F19 1.339(3) . ?
C29 C30 1.377(3) . ?
C30 F20 1.346(2) . ?
C31 O6 1.380(3) . ?
C31 C36 1.385(3) . ?
C31 C32 1.389(3) . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O6 1.434(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Ni1 O1 1.9944(14) . ?
Ni1 O3 2.0124(14) . ?
Ni1 O2 2.0182(14) . ?
Ni1 O4 2.0339(14) . ?
Ni1 O5 2.0734(15) . ?
Ni1 O4 2.1003(14) 2_666 ?
O5 H5A 0.91(3) . ?
O5 H5B 0.79(3) . ?
C38 C43 0.636(6) 2_667 ?
C38 C38 0.976(8) 2_667 ?
C38 O7 1.379(5) . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C38 C42 1.443(8) 2_667 ?
C38 C39 1.783(6) 2_667 ?
C39 C43 0.836(6) 2_667 ?
C39 C40 1.3900 . ?
C40 C44 1.109(12) 2_667 ?
C40 C41 1.3900 . ?
C40 O7 1.884(6) 2_667 ?
C41 C44 0.586(7) 2_667 ?
C41 O7 0.918(8) 2_667 ?
C41 C42 1.3900 . ?
C42 O7 0.531(7) 2_667 ?
C42 C43 1.3900 . ?
C42 C44 1.965(7) 2_667 ?
C43 O7 1.558(8) 2_667 ?
C43 C43 1.929(6) 2_667 ?
O7 C44 1.471(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
F1 C1 C2 116.10(19) . . ?
F1 C1 C6 120.90(18) . . ?
C2 C1 C6 122.9(2) . . ?
F2 C2 C3 120.4(2) . . ?
F2 C2 C1 120.0(2) . . ?
C3 C2 C1 119.6(2) . . ?
F3 C3 C2 120.1(2) . . ?
F3 C3 C4 120.3(2) . . ?
C2 C3 C4 119.6(2) . . ?
F4 C4 C3 119.4(2) . . ?
F4 C4 C5 120.4(2) . . ?
C3 C4 C5 120.2(2) . . ?
F5 C5 C4 116.84(19) . . ?
F5 C5 C6 120.96(19) . . ?
C4 C5 C6 122.2(2) . . ?
C1 C6 C5 115.55(19) . . ?
C1 C6 C7 123.37(19) . . ?
C5 C6 C7 121.04(19) . . ?
O1 C7 C8 126.11(19) . . ?
O1 C7 C6 115.51(18) . . ?
C8 C7 C6 118.38(18) . . ?
C9 C8 C7 124.87(19) . . ?
C9 C8 H8 117.6 . . ?
C7 C8 H8 117.6 . . ?
O2 C9 C8 126.82(19) . . ?
O2 C9 C10 115.99(18) . . ?
C8 C9 C10 117.17(18) . . ?
C11 C10 C15 116.3(2) . . ?
C11 C10 C9 122.39(19) . . ?
C15 C10 C9 121.2(2) . . ?
F6 C11 C13 117.5(2) . . ?
F6 C11 C10 119.79(19) . . ?
C13 C11 C10 122.7(2) . . ?
F8 C12 C14 120.0(2) . . ?
F8 C12 C13 119.9(2) . . ?
C14 C12 C13 120.1(2) . . ?
F7 C13 C12 120.3(2) . . ?
F7 C13 C11 120.7(2) . . ?
C12 C13 C11 119.0(2) . . ?
F9 C14 C12 119.9(2) . . ?
F9 C14 C15 120.1(3) . . ?
C12 C14 C15 120.0(2) . . ?
F10 C15 C14 118.3(2) . . ?
F10 C15 C10 120.0(2) . . ?
C14 C15 C10 121.7(2) . . ?
F11 C16 C17 117.21(19) . . ?
F11 C16 C21 120.60(18) . . ?
C17 C16 C21 122.13(19) . . ?
F12 C17 C18 119.64(19) . . ?
F12 C17 C16 120.8(2) . . ?
C18 C17 C16 119.5(2) . . ?
F13 C18 C19 120.1(2) . . ?
F13 C18 C17 119.6(2) . . ?
C19 C18 C17 120.26(19) . . ?
F14 C19 C18 120.40(19) . . ?
F14 C19 C20 120.1(2) . . ?
C18 C19 C20 119.5(2) . . ?
F15 C20 C19 117.31(19) . . ?
F15 C20 C21 120.47(18) . . ?
C19 C20 C21 122.2(2) . . ?
C16 C21 C20 116.38(19) . . ?
C16 C21 C22 123.05(19) . . ?
C20 C21 C22 120.50(19) . . ?
O3 C22 C23 125.84(19) . . ?
O3 C22 C21 116.08(18) . . ?
C23 C22 C21 118.08(18) . . ?
C24 C23 C22 124.90(19) . . ?
C24 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
O4 C24 C23 127.16(18) . . ?
O4 C24 C25 115.81(17) . . ?
C23 C24 C25 117.01(18) . . ?
C30 C25 C26 117.33(19) . . ?
C30 C25 C24 122.56(18) . . ?
C26 C25 C24 120.10(18) . . ?
F16 C26 C27 118.95(19) . . ?
F16 C26 C25 119.20(19) . . ?
C27 C26 C25 121.9(2) . . ?
F17 C27 C28 120.0(2) . . ?
F17 C27 C26 120.6(2) . . ?
C28 C27 C26 119.3(2) . . ?
F18 C28 C27 120.2(2) . . ?
F18 C28 C29 119.4(2) . . ?
C27 C28 C29 120.4(2) . . ?
F19 C29 C30 120.6(2) . . ?
F19 C29 C28 120.1(2) . . ?
C30 C29 C28 119.3(2) . . ?
F20 C30 C29 118.18(19) . . ?
F20 C30 C25 120.01(18) . . ?
C29 C30 C25 121.8(2) . . ?
O6 C31 C36 124.3(2) . . ?
O6 C31 C32 115.4(2) . . ?
C36 C31 C32 120.2(2) . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.6(2) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.9(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 119.1(2) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
O6 C37 H37A 109.5 . . ?
O6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 Ni1 O3 86.54(6) . . ?
O1 Ni1 O2 91.39(6) . . ?
O3 Ni1 O2 93.79(6) . . ?
O1 Ni1 O4 177.00(6) . . ?
O3 Ni1 O4 90.57(6) . . ?
O2 Ni1 O4 88.03(6) . . ?
O1 Ni1 O5 92.09(6) . . ?
O3 Ni1 O5 94.79(6) . . ?
O2 Ni1 O5 170.92(6) . . ?
O4 Ni1 O5 88.91(6) . . ?
O1 Ni1 O4 102.42(5) . 2_666 ?
O3 Ni1 O4 171.03(5) . 2_666 ?
O2 Ni1 O4 86.43(6) . 2_666 ?
O4 Ni1 O4 80.48(6) . 2_666 ?
O5 Ni1 O4 84.63(6) . 2_666 ?
C7 O1 Ni1 122.44(13) . . ?
C9 O2 Ni1 121.28(13) . . ?
C22 O3 Ni1 126.30(13) . . ?
C24 O4 Ni1 123.68(12) . . ?
C24 O4 Ni1 135.09(13) . 2_666 ?
Ni1 O4 Ni1 99.52(6) . 2_666 ?
Ni1 O5 H5A 126.4(18) . . ?
Ni1 O5 H5B 112(2) . . ?
H5A O5 H5B 104(3) . . ?
C31 O6 C37 117.08(17) . . ?
C43 C38 C38 117.5(8) 2_667 2_667 ?
C43 C38 O7 94.0(7) 2_667 . ?
C38 C38 O7 147.8(5) 2_667 . ?
C43 C38 C39 22.1(6) 2_667 . ?
C38 C38 C39 96.2(3) 2_667 . ?
O7 C38 C39 115.7(3) . . ?
C43 C38 C43 141.5(6) 2_667 . ?
C38 C38 C43 23.9(3) 2_667 . ?
O7 C38 C43 124.3(3) . . ?
C39 C38 C43 120.0 . . ?
C43 C38 C42 72.4(7) 2_667 2_667 ?
C38 C38 C42 168.5(7) 2_667 2_667 ?
O7 C38 C42 21.6(3) . 2_667 ?
C39 C38 C42 94.2(4) . 2_667 ?
C43 C38 C42 145.7(4) . 2_667 ?
C43 C38 C39 167.3(10) 2_667 2_667 ?
C38 C38 C39 50.8(4) 2_667 2_667 ?
O7 C38 C39 97.2(4) . 2_667 ?
C39 C38 C39 147.0(4) . 2_667 ?
C43 C38 C39 27.1(4) . 2_667 ?
C42 C38 C39 118.7(3) 2_667 2_667 ?
C43 C39 C40 136.2(4) 2_667 . ?
C43 C39 C38 16.6(4) 2_667 . ?
C40 C39 C38 120.0 . . ?
C43 C39 C38 49.2(2) 2_667 2_667 ?
C40 C39 C38 87.1(3) . 2_667 ?
C38 C39 C38 33.0(3) . 2_667 ?
C44 C40 C39 143.4(4) 2_667 . ?
C44 C40 C41 23.9(4) 2_667 . ?
C39 C40 C41 120.0 . . ?
C44 C40 O7 51.3(3) 2_667 2_667 ?
C39 C40 O7 92.3(2) . 2_667 ?
C41 C40 O7 27.7(2) . 2_667 ?
C44 C41 O7 155.5(14) 2_667 2_667 ?
C44 C41 C40 50.0(11) 2_667 . ?
O7 C41 C40 107.7(4) 2_667 . ?
C44 C41 C42 167.1(13) 2_667 . ?
O7 C41 C42 12.4(4) 2_667 . ?
C40 C41 C42 120.0 . . ?
O7 C42 C43 98.3(8) 2_667 . ?
O7 C42 C41 21.8(8) 2_667 . ?
C43 C42 C41 120.0 . . ?
O7 C42 C38 72.5(8) 2_667 2_667 ?
C43 C42 C38 25.87(18) . 2_667 ?
C41 C42 C38 94.20(18) . 2_667 ?
O7 C42 C44 18.6(8) 2_667 2_667 ?
C43 C42 C44 116.9(3) . 2_667 ?
C41 C42 C44 3.8(4) . 2_667 ?
C38 C42 C44 91.1(4) 2_667 2_667 ?
C38 C43 C39 141.2(16) 2_667 2_667 ?
C38 C43 C42 81.7(8) 2_667 . ?
C39 C43 C42 136.2(9) 2_667 . ?
C38 C43 C38 38.5(8) 2_667 . ?
C39 C43 C38 103.6(9) 2_667 . ?
C42 C43 C38 120.0 . . ?
C38 C43 O7 62.0(7) 2_667 2_667 ?
C39 C43 O7 155.7(10) 2_667 2_667 ?
C42 C43 O7 19.7(2) . 2_667 ?
C38 C43 O7 100.3(2) . 2_667 ?
C38 C43 C43 26.7(7) 2_667 2_667 ?
C39 C43 C43 115.3(9) 2_667 2_667 ?
C42 C43 C43 108.23(18) . 2_667 ?
C38 C43 C43 11.85(18) . 2_667 ?
O7 C43 C43 88.5(2) 2_667 2_667 ?
C42 O7 C41 145.7(13) 2_667 2_667 ?
C42 O7 C38 86.0(8) 2_667 . ?
C41 O7 C38 128.1(8) 2_667 . ?
C42 O7 C44 154.8(9) 2_667 . ?
C41 O7 C44 9.5(7) 2_667 . ?
C38 O7 C44 119.2(6) . . ?
C42 O7 C43 62.0(6) 2_667 2_667 ?
C41 O7 C43 151.9(9) 2_667 2_667 ?
C38 O7 C43 24.0(3) . 2_667 ?
C44 O7 C43 143.3(6) . 2_667 ?
C42 O7 C40 168.7(11) 2_667 2_667 ?
C41 O7 C40 44.7(4) 2_667 2_667 ?
C38 O7 C40 83.4(3) . 2_667 ?
C44 O7 C40 36.0(5) . 2_667 ?
C43 O7 C40 107.3(5) 2_667 2_667 ?
C41 C44 C40 106.1(14) 2_667 2_667 ?
C41 C44 O7 15.0(10) 2_667 . ?
C40 C44 O7 92.7(6) 2_667 . ?
C41 C44 C42 9.1(9) 2_667 2_667 ?
C40 C44 C42 99.3(5) 2_667 2_667 ?
O7 C44 C42 6.6(3) . 2_667 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 F2 -1.1(3) . . . . ?
C6 C1 C2 F2 -177.99(19) . . . . ?
F1 C1 C2 C3 177.1(2) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
F2 C2 C3 F3 -1.2(3) . . . . ?
C1 C2 C3 F3 -179.5(2) . . . . ?
F2 C2 C3 C4 177.6(2) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
F3 C3 C4 F4 -1.0(3) . . . . ?
C2 C3 C4 F4 -179.9(2) . . . . ?
F3 C3 C4 C5 179.6(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
F4 C4 C5 F5 -1.6(3) . . . . ?
C3 C4 C5 F5 177.7(2) . . . . ?
F4 C4 C5 C6 -179.9(2) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
F1 C1 C6 C5 -176.76(19) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
F1 C1 C6 C7 1.2(3) . . . . ?
C2 C1 C6 C7 177.9(2) . . . . ?
F5 C5 C6 C1 -178.02(19) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
F5 C5 C6 C7 4.0(3) . . . . ?
C4 C5 C6 C7 -177.8(2) . . . . ?
C1 C6 C7 O1 -144.0(2) . . . . ?
C5 C6 C7 O1 33.8(3) . . . . ?
C1 C6 C7 C8 36.0(3) . . . . ?
C5 C6 C7 C8 -146.1(2) . . . . ?
O1 C7 C8 C9 2.7(3) . . . . ?
C6 C7 C8 C9 -177.40(19) . . . . ?
C7 C8 C9 O2 -4.1(3) . . . . ?
C7 C8 C9 C10 177.55(19) . . . . ?
O2 C9 C10 C11 129.8(2) . . . . ?
C8 C9 C10 C11 -51.7(3) . . . . ?
O2 C9 C10 C15 -52.8(3) . . . . ?
C8 C9 C10 C15 125.7(2) . . . . ?
C15 C10 C11 F6 178.89(19) . . . . ?
C9 C10 C11 F6 -3.6(3) . . . . ?
C15 C10 C11 C13 -0.4(3) . . . . ?
C9 C10 C11 C13 177.1(2) . . . . ?
F8 C12 C13 F7 0.9(3) . . . . ?
C14 C12 C13 F7 -177.8(2) . . . . ?
F8 C12 C13 C11 -179.1(2) . . . . ?
C14 C12 C13 C11 2.2(4) . . . . ?
F6 C11 C13 F7 -1.5(3) . . . . ?
C10 C11 C13 F7 177.79(19) . . . . ?
F6 C11 C13 C12 178.5(2) . . . . ?
C10 C11 C13 C12 -2.2(3) . . . . ?
F8 C12 C14 F9 1.5(4) . . . . ?
C13 C12 C14 F9 -179.9(2) . . . . ?
F8 C12 C14 C15 -178.4(2) . . . . ?
C13 C12 C14 C15 0.3(4) . . . . ?
F9 C14 C15 F10 -0.8(4) . . . . ?
C12 C14 C15 F10 179.1(2) . . . . ?
F9 C14 C15 C10 177.2(2) . . . . ?
C12 C14 C15 C10 -3.0(4) . . . . ?
C11 C10 C15 F10 -179.1(2) . . . . ?
C9 C10 C15 F10 3.3(3) . . . . ?
C11 C10 C15 C14 2.9(3) . . . . ?
C9 C10 C15 C14 -174.6(2) . . . . ?
F11 C16 C17 F12 -0.3(3) . . . . ?
C21 C16 C17 F12 -177.55(19) . . . . ?
F11 C16 C17 C18 178.15(19) . . . . ?
C21 C16 C17 C18 0.9(3) . . . . ?
F12 C17 C18 F13 -2.0(3) . . . . ?
C16 C17 C18 F13 179.52(19) . . . . ?
F12 C17 C18 C19 177.35(19) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
F13 C18 C19 F14 0.7(3) . . . . ?
C17 C18 C19 F14 -178.65(19) . . . . ?
F13 C18 C19 C20 179.75(19) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
F14 C19 C20 F15 -0.8(3) . . . . ?
C18 C19 C20 F15 -179.87(18) . . . . ?
F14 C19 C20 C21 179.64(19) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
F11 C16 C21 C20 -177.12(18) . . . . ?
C17 C16 C21 C20 0.0(3) . . . . ?
F11 C16 C21 C22 0.0(3) . . . . ?
C17 C16 C21 C22 177.2(2) . . . . ?
F15 C20 C21 C16 179.68(18) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
F15 C20 C21 C22 2.4(3) . . . . ?
C19 C20 C21 C22 -178.03(19) . . . . ?
C16 C21 C22 O3 -136.3(2) . . . . ?
C20 C21 C22 O3 40.8(3) . . . . ?
C16 C21 C22 C23 43.7(3) . . . . ?
C20 C21 C22 C23 -139.2(2) . . . . ?
O3 C22 C23 C24 6.8(4) . . . . ?
C21 C22 C23 C24 -173.2(2) . . . . ?
C22 C23 C24 O4 -3.5(4) . . . . ?
C22 C23 C24 C25 174.97(19) . . . . ?
O4 C24 C25 C30 -105.7(2) . . . . ?
C23 C24 C25 C30 75.6(3) . . . . ?
O4 C24 C25 C26 72.8(2) . . . . ?
C23 C24 C25 C26 -105.9(2) . . . . ?
C30 C25 C26 F16 -178.63(18) . . . . ?
C24 C25 C26 F16 2.8(3) . . . . ?
C30 C25 C26 C27 1.9(3) . . . . ?
C24 C25 C26 C27 -176.73(19) . . . . ?
F16 C26 C27 F17 -2.3(3) . . . . ?
C25 C26 C27 F17 177.19(18) . . . . ?
F16 C26 C27 C28 178.98(19) . . . . ?
C25 C26 C27 C28 -1.5(3) . . . . ?
F17 C27 C28 F18 0.8(3) . . . . ?
C26 C27 C28 F18 179.48(19) . . . . ?
F17 C27 C28 C29 -178.59(19) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
F18 C28 C29 F19 1.7(3) . . . . ?
C27 C28 C29 F19 -178.9(2) . . . . ?
F18 C28 C29 C30 -178.53(19) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
F19 C29 C30 F20 -1.5(3) . . . . ?
C28 C29 C30 F20 178.72(18) . . . . ?
F19 C29 C30 C25 179.32(19) . . . . ?
C28 C29 C30 C25 -0.5(3) . . . . ?
C26 C25 C30 F20 179.97(18) . . . . ?
C24 C25 C30 F20 -1.5(3) . . . . ?
C26 C25 C30 C29 -0.9(3) . . . . ?
C24 C25 C30 C29 177.68(19) . . . . ?
O6 C31 C32 C33 -179.82(19) . . . . ?
C36 C31 C32 C33 0.1(3) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
O6 C31 C36 C35 179.2(2) . . . . ?
C32 C31 C36 C35 -0.7(3) . . . . ?
C34 C35 C36 C31 0.9(3) . . . . ?
C8 C7 O1 Ni1 18.0(3) . . . . ?
C6 C7 O1 Ni1 -161.97(13) . . . . ?
C8 C9 O2 Ni1 -15.0(3) . . . . ?
C10 C9 O2 Ni1 163.37(13) . . . . ?
C23 C22 O3 Ni1 2.8(3) . . . . ?
C21 C22 O3 Ni1 -177.19(13) . . . . ?
C23 C24 O4 Ni1 -8.3(3) . . . . ?
C25 C24 O4 Ni1 173.17(12) . . . . ?
C23 C24 O4 Ni1 -170.12(16) . . . 2_666 ?
C25 C24 O4 Ni1 11.4(3) . . . 2_666 ?
C36 C31 O6 C37 5.9(3) . . . . ?
C32 C31 O6 C37 -174.26(19) . . . . ?
C38 C38 C39 C43 165(2) 2_667 . . 2_667 ?
O7 C38 C39 C43 -10.7(17) . . . 2_667 ?
C43 C38 C39 C43 168(2) . . . 2_667 ?
C42 C38 C39 C43 -9.8(14) 2_667 . . 2_667 ?
C39 C38 C39 C43 165(3) 2_667 . . 2_667 ?
C43 C38 C39 C40 -168(2) 2_667 . . . ?
C38 C38 C39 C40 -2.9(5) 2_667 . . . ?
O7 C38 C39 C40 -178.9(4) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C42 C38 C39 C40 -178.1(6) 2_667 . . . ?
C39 C38 C39 C40 -2.9(10) 2_667 . . . ?
C43 C38 C39 C38 -165(2) 2_667 . . 2_667 ?
O7 C38 C39 C38 -176.1(9) . . . 2_667 ?
C43 C38 C39 C38 2.9(5) . . . 2_667 ?
C42 C38 C39 C38 -175.2(11) 2_667 . . 2_667 ?
C39 C38 C39 C38 0.0(5) 2_667 . . 2_667 ?
C43 C39 C40 C44 2.0(16) 2_667 . . 2_667 ?
C38 C39 C40 C44 6.8(12) . . . 2_667 ?
C38 C39 C40 C44 5.3(13) 2_667 . . 2_667 ?
C43 C39 C40 C41 -4.8(8) 2_667 . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39 C40 C41 -1.6(3) 2_667 . . . ?
C43 C39 C40 O7 -4.0(8) 2_667 . . 2_667 ?
C38 C39 C40 O7 0.8(3) . . . 2_667 ?
C38 C39 C40 O7 -0.8(3) 2_667 . . 2_667 ?
C39 C40 C41 C44 169.9(19) . . . 2_667 ?
O7 C40 C41 C44 168(2) 2_667 . . 2_667 ?
C44 C40 C41 O7 -168(2) 2_667 . . 2_667 ?
C39 C40 C41 O7 1.7(6) . . . 2_667 ?
C44 C40 C41 C42 -169.9(19) 2_667 . . . ?
C39 C40 C41 C42 0.0 . . . . ?
O7 C40 C41 C42 -1.7(6) 2_667 . . . ?
C44 C41 C42 O7 -29(6) 2_667 . . 2_667 ?
C40 C41 C42 O7 7(3) . . . 2_667 ?
C44 C41 C42 C43 -37(6) 2_667 . . . ?
O7 C41 C42 C43 -7(3) 2_667 . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C44 C41 C42 C38 -35(6) 2_667 . . 2_667 ?
O7 C41 C42 C38 -6(2) 2_667 . . 2_667 ?
C40 C41 C42 C38 1.9(4) . . . 2_667 ?
O7 C41 C42 C44 29(6) 2_667 . . 2_667 ?
C40 C41 C42 C44 37(6) . . . 2_667 ?
O7 C42 C43 C38 1.6(10) 2_667 . . 2_667 ?
C41 C42 C43 C38 4.4(8) . . . 2_667 ?
C44 C42 C43 C38 1.9(10) 2_667 . . 2_667 ?
O7 C42 C43 C39 172(2) 2_667 . . 2_667 ?
C41 C42 C43 C39 175.2(16) . . . 2_667 ?
C38 C42 C43 C39 171(2) 2_667 . . 2_667 ?
C44 C42 C43 C39 172.6(17) 2_667 . . 2_667 ?
O7 C42 C43 C38 -2.8(10) 2_667 . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C38 C42 C43 C38 -4.4(8) 2_667 . . . ?
C44 C42 C43 C38 -2.6(5) 2_667 . . . ?
C41 C42 C43 O7 2.8(10) . . . 2_667 ?
C38 C42 C43 O7 -1.6(10) 2_667 . . 2_667 ?
C44 C42 C43 O7 0.2(9) 2_667 . . 2_667 ?
O7 C42 C43 C43 -1.3(10) 2_667 . . 2_667 ?
C41 C42 C43 C43 1.5(3) . . . 2_667 ?
C38 C42 C43 C43 -2.9(6) 2_667 . . 2_667 ?
C44 C42 C43 C43 -1.1(6) 2_667 . . 2_667 ?
C43 C38 C43 C38 0.0(7) 2_667 . . 2_667 ?
O7 C38 C43 C38 171.8(16) . . . 2_667 ?
C39 C38 C43 C38 -7.0(13) . . . 2_667 ?
C42 C38 C43 C38 170(2) 2_667 . . 2_667 ?
C39 C38 C43 C38 170(2) 2_667 . . 2_667 ?
C43 C38 C43 C39 -170(2) 2_667 . . 2_667 ?
C38 C38 C43 C39 -170(2) 2_667 . . 2_667 ?
O7 C38 C43 C39 2.3(11) . . . 2_667 ?
C39 C38 C43 C39 -176.6(12) . . . 2_667 ?
C42 C38 C43 C39 0.0(10) 2_667 . . 2_667 ?
C43 C38 C43 C42 7.0(12) 2_667 . . . ?
C38 C38 C43 C42 7.0(13) 2_667 . . . ?
O7 C38 C43 C42 178.8(5) . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C42 C38 C43 C42 176.6(11) 2_667 . . . ?
C39 C38 C43 C42 176.6(12) 2_667 . . . ?
C43 C38 C43 O7 6.1(12) 2_667 . . 2_667 ?
C38 C38 C43 O7 6.1(12) 2_667 . . 2_667 ?
O7 C38 C43 O7 177.9(4) . . . 2_667 ?
C39 C38 C43 O7 -1.0(3) . . . 2_667 ?
C42 C38 C43 O7 175.6(11) 2_667 . . 2_667 ?
C39 C38 C43 O7 175.6(14) 2_667 . . 2_667 ?
C38 C38 C43 C43 0.0(7) 2_667 . . 2_667 ?
O7 C38 C43 C43 171.8(16) . . . 2_667 ?
C39 C38 C43 C43 -7.0(12) . . . 2_667 ?
C42 C38 C43 C43 170(2) 2_667 . . 2_667 ?
C39 C38 C43 C43 170(2) 2_667 . . 2_667 ?
C43 C38 O7 C42 -1.6(5) 2_667 . . 2_667 ?
C38 C38 O7 C42 -170(2) 2_667 . . 2_667 ?
C39 C38 O7 C42 2.4(9) . . . 2_667 ?
C43 C38 O7 C42 -176.5(11) . . . 2_667 ?
C39 C38 O7 C42 -175.5(14) 2_667 . . 2_667 ?
C43 C38 O7 C41 174.2(17) 2_667 . . 2_667 ?
C38 C38 O7 C41 5.6(11) 2_667 . . 2_667 ?
C39 C38 O7 C41 178.3(11) . . . 2_667 ?
C43 C38 O7 C41 -0.6(11) . . . 2_667 ?
C42 C38 O7 C41 176(2) 2_667 . . 2_667 ?
C39 C38 O7 C41 0.4(7) 2_667 . . 2_667 ?
C43 C38 O7 C44 178.4(10) 2_667 . . . ?
C38 C38 O7 C44 9.8(15) 2_667 . . . ?
C39 C38 O7 C44 -177.6(6) . . . . ?
C43 C38 O7 C44 3.5(7) . . . . ?
C42 C38 O7 C44 -179.9(13) 2_667 . . . ?
C39 C38 O7 C44 4.6(7) 2_667 . . . ?
C38 C38 O7 C43 -169(2) 2_667 . . 2_667 ?
C39 C38 O7 C43 4.0(6) . . . 2_667 ?
C43 C38 O7 C43 -174.9(10) . . . 2_667 ?
C42 C38 O7 C43 1.6(5) 2_667 . . 2_667 ?
C39 C38 O7 C43 -173.8(12) 2_667 . . 2_667 ?
C43 C38 O7 C40 174.6(12) 2_667 . . 2_667 ?
C38 C38 O7 C40 6.0(11) 2_667 . . 2_667 ?
C39 C38 O7 C40 178.6(6) . . . 2_667 ?
C43 C38 O7 C40 -0.2(5) . . . 2_667 ?
C42 C38 O7 C40 176.3(14) 2_667 . . 2_667 ?
C39 C38 O7 C40 0.80(16) 2_667 . . 2_667 ?
C42 O7 C44 C41 21(4) 2_667 . . 2_667 ?
C38 O7 C44 C41 -160(4) . . . 2_667 ?
C43 O7 C44 C41 -159(5) 2_667 . . 2_667 ?
C40 O7 C44 C41 -153(5) 2_667 . . 2_667 ?
C42 O7 C44 C40 174(3) 2_667 . . 2_667 ?
C41 O7 C44 C40 153(5) 2_667 . . 2_667 ?
C38 O7 C44 C40 -6.4(10) . . . 2_667 ?
C43 O7 C44 C40 -5.4(12) 2_667 . . 2_667 ?
C41 O7 C44 C42 -21(4) 2_667 . . 2_667 ?
C38 O7 C44 C42 180(3) . . . 2_667 ?
C43 O7 C44 C42 -179(100) 2_667 . . 2_667 ?
C40 O7 C44 C42 -174(3) 2_667 . . 2_667 ?

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_180711c_a
_database_code_depnum_ccdc_archive 'CCDC 1906906'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H8 Co2 F40 O10, 3(C8 H10)'
_chemical_formula_sum            'C84 H38 Co2 F40 O10'
_chemical_formula_weight         2085.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   11.2681(12)
_cell_length_b                   12.2347(13)
_cell_length_c                   15.0626(17)
_cell_angle_alpha                82.054(4)
_cell_angle_beta                 81.095(4)
_cell_angle_gamma                75.236(3)
_cell_volume                     1973.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    139
_cell_measurement_theta_min      2.1620
_cell_measurement_theta_max      19.0432

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    0.577
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            22049
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6955
_reflns_number_gt                4672
_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       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0335P)²+0.8020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6955
_refine_ls_number_parameters     624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
C1 C 0.4096(4) -0.3251(3) 0.8390(3) 0.0182(9) Uani 1 1 d . . . . .
C2 C 0.3977(4) -0.4171(3) 0.9003(3) 0.0197(9) Uani 1 1 d . . . . .
C3 C 0.2855(4) -0.4191(3) 0.9513(3) 0.0229(10) Uani 1 1 d . . . . .
C4 C 0.1864(4) -0.3281(4) 0.9397(3) 0.0220(10) Uani 1 1 d . . . . .
C5 C 0.2003(4) -0.2374(4) 0.8778(3) 0.0203(10) Uani 1 1 d . . . . .
C6 C 0.3114(4) -0.2319(3) 0.8250(3) 0.0171(9) Uani 1 1 d . . . . .
C7 C 0.3277(4) -0.1346(3) 0.7552(3) 0.0178(9) Uani 1 1 d . . . . .
C8 C 0.2671(4) -0.0231(3) 0.7724(3) 0.0171(9) Uani 1 1 d . . . . .
H8 H 0.216323 -0.012646 0.828571 0.020 Uiso 1 1 calc R U . . .
C9 C 0.2754(4) 0.0732(3) 0.7136(3) 0.0176(9) Uani 1 1 d . . . . .
C10 C 0.1998(4) 0.1843(3) 0.7455(3) 0.0178(9) Uani 1 1 d . . . . .
C11 C 0.2560(4) 0.2691(4) 0.7574(3) 0.0210(10) Uani 1 1 d . . . . .
C12 C 0.1912(4) 0.3669(3) 0.7940(3) 0.0237(10) Uani 1 1 d . . . . .
C13 C 0.0653(4) 0.3862(4) 0.8162(3) 0.0273(11) Uani 1 1 d . . . . .
C14 C 0.0056(4) 0.3055(4) 0.8017(3) 0.0242(10) Uani 1 1 d . . . . .
C15 C 0.0729(4) 0.2069(4) 0.7684(3) 0.0230(10) Uani 1 1 d . . . . .
C16 C 0.7584(4) -0.1446(4) 0.8337(3) 0.0233(10) Uani 1 1 d . . . . .
C17 C 0.8059(4) -0.1676(4) 0.9144(3) 0.0266(11) Uani 1 1 d . . . . .
C18 C 0.8322(4) -0.0809(4) 0.9518(3) 0.0281(11) Uani 1 1 d . . . . .
C19 C 0.8104(4) 0.0269(4) 0.9086(3) 0.0277(11) Uani 1 1 d . . . . .
C20 C 0.7612(4) 0.0484(4) 0.8278(3) 0.0226(10) Uani 1 1 d . . . . .
C21 C 0.7329(4) -0.0359(4) 0.7883(3) 0.0199(10) Uani 1 1 d . . . . .
C22 C 0.6707(4) -0.0122(3) 0.7041(3) 0.0184(9) Uani 1 1 d . . . . .
C23 C 0.7207(4) 0.0513(3) 0.6283(3) 0.0188(9) Uani 1 1 d . . . . .
H23 H 0.790577 0.078044 0.634880 0.023 Uiso 1 1 calc R U . . .
C24 C 0.6769(4) 0.0774(3) 0.5465(3) 0.0168(9) Uani 1 1 d . . . . .
C25 C 0.7436(4) 0.1447(3) 0.4733(3) 0.0170(9) Uani 1 1 d . . . . .
C26 C 0.6936(4) 0.2571(4) 0.4470(3) 0.0198(10) Uani 1 1 d . . . . .
C27 C 0.7505(4) 0.3187(4) 0.3773(3) 0.0235(10) Uani 1 1 d . . . . .
C28 C 0.8613(4) 0.2656(4) 0.3314(3) 0.0221(10) Uani 1 1 d . . . . .
C29 C 0.9130(4) 0.1536(4) 0.3561(3) 0.0235(10) Uani 1 1 d . . . . .
C30 C 0.8550(4) 0.0937(4) 0.4259(3) 0.0211(10) Uani 1 1 d . . . . .
C31 C 0.7094(4) 0.5060(4) 0.6297(3) 0.0325(12) Uani 1 1 d . . . . .
C32 C 0.7881(4) 0.5494(4) 0.6706(3) 0.0330(12) Uani 1 1 d . . . . .
H32 H 0.784277 0.540502 0.734556 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8717(4) 0.6054(4) 0.6188(3) 0.0297(11) Uani 1 1 d . . . . .
H33 H 0.924604 0.633858 0.648130 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8803(4) 0.6211(4) 0.5245(3) 0.0286(11) Uani 1 1 d . . . . .
C35 C 0.8017(4) 0.5783(4) 0.4847(3) 0.0304(11) Uani 1 1 d . . . . .
H35 H 0.805227 0.587047 0.420778 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7180(4) 0.5227(4) 0.5366(3) 0.0339(12) Uani 1 1 d . . . . .
H36 H 0.664468 0.495166 0.507105 0.041 Uiso 1 1 calc R U . . .
C37 C 0.6205(5) 0.4415(4) 0.6849(4) 0.0466(14) Uani 1 1 d . . . . .
H37A H 0.535379 0.482914 0.677219 0.070 Uiso 1 1 calc R U . . .
H37B H 0.632064 0.433752 0.748786 0.070 Uiso 1 1 calc R U . . .
H37C H 0.636353 0.365851 0.664388 0.070 Uiso 1 1 calc R U . . .
C38 C 0.9691(4) 0.6853(4) 0.4687(3) 0.0362(12) Uani 1 1 d . . . . .
H38A H 1.015087 0.641733 0.419129 0.054 Uiso 1 1 calc R U . . .
H38B H 1.027115 0.696415 0.506925 0.054 Uiso 1 1 calc R U . . .
H38C H 0.922653 0.759407 0.443930 0.054 Uiso 1 1 calc R U . . .
C39 C 0.5322(4) -0.0522(4) 1.0832(3) 0.0235(10) Uani 1 1 d . . . . .
H39 H 0.554708 -0.087131 1.140511 0.028 Uiso 1 1 calc R U . . .
C40 C 0.5255(4) 0.0622(4) 1.0604(3) 0.0246(10) Uani 1 1 d . . . . .
H40 H 0.543119 0.104632 1.102938 0.030 Uiso 1 1 calc R U . . .
C41 C 0.4941(4) 0.1172(4) 0.9775(3) 0.0238(10) Uani 1 1 d . . . . .
C42 C 0.4874(5) 0.2425(4) 0.9531(3) 0.0348(12) Uani 1 1 d . . . . .
H42A H 0.426343 0.286140 0.996704 0.052 Uiso 1 1 calc R U . . .
H42B H 0.462781 0.265480 0.892334 0.052 Uiso 1 1 calc R U . . .
H42C H 0.568663 0.257030 0.954316 0.052 Uiso 1 1 calc R U . . .
Co1 Co 0.48541(5) -0.05518(5) 0.60199(4) 0.01569(15) Uani 1 1 d . . . . .
F1 F 0.5229(2) -0.32679(19) 0.79455(16) 0.0256(6) Uani 1 1 d . . . . .
F2 F 0.4952(2) -0.5054(2) 0.90998(17) 0.0307(6) Uani 1 1 d . . . . .
F3 F 0.2727(2) -0.5083(2) 1.00992(17) 0.0342(7) Uani 1 1 d . . . . .
F4 F 0.0759(2) -0.3298(2) 0.98705(17) 0.0327(6) Uani 1 1 d . . . . .
F5 F 0.0975(2) -0.1532(2) 0.86676(16) 0.0267(6) Uani 1 1 d . . . . .
F6 F 0.3796(2) 0.2536(2) 0.73671(16) 0.0267(6) Uani 1 1 d . . . . .
F7 F 0.2502(2) 0.4433(2) 0.80995(17) 0.0337(7) Uani 1 1 d . . . . .
F8 F 0.0008(2) 0.4819(2) 0.84976(17) 0.0378(7) Uani 1 1 d . . . . .
F9 F -0.1178(2) 0.3243(2) 0.82246(18) 0.0376(7) Uani 1 1 d . . . . .
F10 F 0.0123(2) 0.1295(2) 0.75678(17) 0.0308(6) Uani 1 1 d . . . . .
F11 F 0.7353(2) -0.2308(2) 0.79869(18) 0.0374(7) Uani 1 1 d . . . . .
F12 F 0.8263(3) -0.2732(2) 0.95749(19) 0.0444(8) Uani 1 1 d . . . . .
F13 F 0.8776(2) -0.1029(2) 1.03124(17) 0.0410(7) Uani 1 1 d . . . . .
F14 F 0.8325(3) 0.1112(2) 0.94676(19) 0.0451(8) Uani 1 1 d . . . . .
F15 F 0.7359(2) 0.1566(2) 0.78950(18) 0.0332(6) Uani 1 1 d . . . . .
F16 F 0.5835(2) 0.30960(19) 0.48922(16) 0.0273(6) Uani 1 1 d . . . . .
F17 F 0.6973(2) 0.4269(2) 0.35126(17) 0.0330(6) Uani 1 1 d . . . . .
F18 F 0.9170(2) 0.3237(2) 0.26261(17) 0.0334(6) Uani 1 1 d . . . . .
F19 F 1.0202(2) 0.1019(2) 0.31018(17) 0.0355(7) Uani 1 1 d . . . . .
F20 F 0.9069(2) -0.0169(2) 0.44670(16) 0.0276(6) Uani 1 1 d . . . . .
H5A H 0.646(6) -0.186(6) 0.497(5) 0.09(3) Uiso 1 1 d . . . . .
H5B H 0.640(5) -0.260(5) 0.570(4) 0.057(19) Uiso 1 1 d . . . . .
O1 O 0.3990(2) -0.1623(2) 0.68402(17) 0.0160(6) Uani 1 1 d . . . . .
O3 O 0.5775(2) -0.0517(2) 0.70801(18) 0.0197(7) Uani 1 1 d . . . . .
O4 O 0.5823(2) 0.0512(2) 0.52371(17) 0.0168(6) Uani 1 1 d . . . . .
O5 O 0.6255(3) -0.1875(3) 0.5537(2) 0.0256(7) Uani 1 1 d . . . . .
O00M O 0.3418(2) 0.0776(2) 0.63722(18) 0.0184(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F1 1.344(4) . ?
C1 C2 1.373(6) . ?
C1 C6 1.390(6) . ?
C2 F2 1.340(5) . ?
C2 C3 1.379(6) . ?
C3 F3 1.329(5) . ?
C3 C4 1.374(6) . ?
C4 F4 1.340(4) . ?
C4 C5 1.371(6) . ?
C5 F5 1.355(5) . ?
C5 C6 1.388(5) . ?
C6 C7 1.505(6) . ?
C7 O1 1.266(5) . ?
C7 C8 1.402(5) . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 O00M 1.274(5) . ?
C9 C10 1.506(5) . ?
C10 C15 1.383(6) . ?
C10 C11 1.390(6) . ?
C11 F6 1.349(5) . ?
C11 C12 1.371(6) . ?
C12 F7 1.343(5) . ?
C12 C13 1.373(6) . ?
C13 F8 1.330(5) . ?
C13 C14 1.386(6) . ?
C14 F9 1.344(5) . ?
C14 C15 1.365(6) . ?
C15 F10 1.344(5) . ?
C16 F11 1.340(5) . ?
C16 C17 1.369(6) . ?
C16 C21 1.391(6) . ?
C17 F12 1.343(5) . ?
C17 C18 1.381(6) . ?
C18 F13 1.340(5) . ?
C18 C19 1.367(6) . ?
C19 F14 1.341(5) . ?
C19 C20 1.379(6) . ?
C20 F15 1.347(5) . ?
C20 C21 1.385(6) . ?
C21 C22 1.501(6) . ?
C22 O3 1.254(5) . ?
C22 C23 1.415(6) . ?
C23 C24 1.365(5) . ?
C23 H23 0.9500 . ?
C24 O4 1.293(4) . ?
C24 C25 1.506(5) . ?
C25 C26 1.374(6) . ?
C25 C30 1.386(5) . ?
C26 F16 1.349(4) . ?
C26 C27 1.379(6) . ?
C27 F17 1.338(5) . ?
C27 C28 1.379(6) . ?
C28 F18 1.339(5) . ?
C28 C29 1.370(6) . ?
C29 F19 1.345(5) . ?
C29 C30 1.374(6) . ?
C30 F20 1.345(5) . ?
C31 C36 1.381(6) . ?
C31 C32 1.395(6) . ?
C31 C37 1.511(7) . ?
C32 C33 1.385(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(6) . ?
C34 C38 1.511(6) . ?
C35 C36 1.384(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.380(6) . ?
C39 C41 1.400(6) 2_657 ?
C39 H39 0.9500 . ?
C40 C41 1.387(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.511(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Co1 O1 2.006(3) . ?
Co1 O00M 2.043(3) . ?
Co1 O4 2.044(3) . ?
Co1 O3 2.045(3) . ?
Co1 O5 2.077(3) . ?
Co1 O4 2.138(3) 2_656 ?
O5 H5A 0.85(7) . ?
O5 H5B 0.87(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
F1 C1 C2 116.8(4) . . ?
F1 C1 C6 120.5(4) . . ?
C2 C1 C6 122.6(4) . . ?
F2 C2 C1 120.0(4) . . ?
F2 C2 C3 119.9(4) . . ?
C1 C2 C3 120.1(4) . . ?
F3 C3 C4 120.5(4) . . ?
F3 C3 C2 120.5(4) . . ?
C4 C3 C2 119.0(4) . . ?
F4 C4 C5 120.3(4) . . ?
F4 C4 C3 119.8(4) . . ?
C5 C4 C3 119.9(4) . . ?
F5 C5 C4 116.8(4) . . ?
F5 C5 C6 120.1(4) . . ?
C4 C5 C6 123.1(4) . . ?
C5 C6 C1 115.4(4) . . ?
C5 C6 C7 123.9(4) . . ?
C1 C6 C7 120.7(4) . . ?
O1 C7 C8 125.1(4) . . ?
O1 C7 C6 115.2(4) . . ?
C8 C7 C6 119.7(4) . . ?
C9 C8 C7 125.0(4) . . ?
C9 C8 H8 117.5 . . ?
C7 C8 H8 117.5 . . ?
O00M C9 C8 127.1(4) . . ?
O00M C9 C10 117.1(4) . . ?
C8 C9 C10 115.8(4) . . ?
C15 C10 C11 115.9(4) . . ?
C15 C10 C9 123.1(4) . . ?
C11 C10 C9 120.9(4) . . ?
F6 C11 C12 118.0(4) . . ?
F6 C11 C10 119.6(4) . . ?
C12 C11 C10 122.3(4) . . ?
F7 C12 C11 120.5(4) . . ?
F7 C12 C13 119.5(4) . . ?
C11 C12 C13 120.0(4) . . ?
F8 C13 C12 120.7(4) . . ?
F8 C13 C14 120.3(4) . . ?
C12 C13 C14 119.0(4) . . ?
F9 C14 C15 120.8(4) . . ?
F9 C14 C13 119.4(4) . . ?
C15 C14 C13 119.8(4) . . ?
F10 C15 C14 118.2(4) . . ?
F10 C15 C10 119.0(4) . . ?
C14 C15 C10 122.8(4) . . ?
F11 C16 C17 117.9(4) . . ?
F11 C16 C21 119.7(4) . . ?
C17 C16 C21 122.4(4) . . ?
F12 C17 C16 120.7(4) . . ?
F12 C17 C18 120.0(4) . . ?
C16 C17 C18 119.3(4) . . ?
F13 C18 C19 120.3(4) . . ?
F13 C18 C17 119.5(4) . . ?
C19 C18 C17 120.1(4) . . ?
F14 C19 C18 119.7(4) . . ?
F14 C19 C20 120.7(4) . . ?
C18 C19 C20 119.5(4) . . ?
F15 C20 C19 117.7(4) . . ?
F15 C20 C21 120.1(4) . . ?
C19 C20 C21 122.2(4) . . ?
C20 C21 C16 116.4(4) . . ?
C20 C21 C22 122.8(4) . . ?
C16 C21 C22 120.7(4) . . ?
O3 C22 C23 125.8(4) . . ?
O3 C22 C21 115.7(4) . . ?
C23 C22 C21 118.5(4) . . ?
C24 C23 C22 125.6(4) . . ?
C24 C23 H23 117.2 . . ?
C22 C23 H23 117.2 . . ?
O4 C24 C23 127.2(4) . . ?
O4 C24 C25 114.9(3) . . ?
C23 C24 C25 117.8(4) . . ?
C26 C25 C30 117.2(4) . . ?
C26 C25 C24 121.7(4) . . ?
C30 C25 C24 121.1(4) . . ?
F16 C26 C25 119.4(4) . . ?
F16 C26 C27 118.1(4) . . ?
C25 C26 C27 122.5(4) . . ?
F17 C27 C28 119.9(4) . . ?
F17 C27 C26 121.1(4) . . ?
C28 C27 C26 119.0(4) . . ?
F18 C28 C29 120.5(4) . . ?
F18 C28 C27 119.8(4) . . ?
C29 C28 C27 119.7(4) . . ?
F19 C29 C28 119.4(4) . . ?
F19 C29 C30 120.2(4) . . ?
C28 C29 C30 120.4(4) . . ?
F20 C30 C29 118.8(4) . . ?
F20 C30 C25 120.0(4) . . ?
C29 C30 C25 121.2(4) . . ?
C36 C31 C32 117.2(5) . . ?
C36 C31 C37 121.5(5) . . ?
C32 C31 C37 121.4(4) . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 121.8(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 117.2(4) . . ?
C35 C34 C38 121.4(4) . . ?
C33 C34 C38 121.4(4) . . ?
C34 C35 C36 121.0(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 122.3(4) . . ?
C31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 120.5(4) . 2_657 ?
C40 C39 H39 119.8 . . ?
C41 C39 H39 119.8 2_657 . ?
C39 C40 C41 122.1(4) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C39 117.3(4) . 2_657 ?
C40 C41 C42 121.8(4) . . ?
C39 C41 C42 120.9(4) 2_657 . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 Co1 O00M 89.58(11) . . ?
O1 Co1 O4 176.28(11) . . ?
O00M Co1 O4 92.02(11) . . ?
O1 Co1 O3 86.85(11) . . ?
O00M Co1 O3 94.18(11) . . ?
O4 Co1 O3 89.68(11) . . ?
O1 Co1 O5 92.37(13) . . ?
O00M Co1 O5 174.34(12) . . ?
O4 Co1 O5 86.36(12) . . ?
O3 Co1 O5 91.23(12) . . ?
O1 Co1 O4 102.46(10) . 2_656 ?
O00M Co1 O4 90.48(10) . 2_656 ?
O4 Co1 O4 80.89(11) . 2_656 ?
O3 Co1 O4 169.63(11) . 2_656 ?
O5 Co1 O4 83.91(12) . 2_656 ?
C7 O1 Co1 123.3(3) . . ?
C22 O3 Co1 126.1(3) . . ?
C24 O4 Co1 124.3(2) . . ?
C24 O4 Co1 134.3(2) . 2_656 ?
Co1 O4 Co1 99.11(11) . 2_656 ?
Co1 O5 H5A 118(4) . . ?
Co1 O5 H5B 131(4) . . ?
H5A O5 H5B 101(5) . . ?
C9 O00M Co1 121.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 F2 -3.3(6) . . . . ?
C6 C1 C2 F2 179.0(4) . . . . ?
F1 C1 C2 C3 177.1(4) . . . . ?
C6 C1 C2 C3 -0.5(6) . . . . ?
F2 C2 C3 F3 -0.4(6) . . . . ?
C1 C2 C3 F3 179.2(4) . . . . ?
F2 C2 C3 C4 -179.4(4) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
F3 C3 C4 F4 -0.7(6) . . . . ?
C2 C3 C4 F4 178.3(4) . . . . ?
F3 C3 C4 C5 -178.9(4) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
F4 C4 C5 F5 -1.3(6) . . . . ?
C3 C4 C5 F5 176.9(4) . . . . ?
F4 C4 C5 C6 -178.3(4) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
F5 C5 C6 C1 -177.2(3) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
F5 C5 C6 C7 1.5(6) . . . . ?
C4 C5 C6 C7 178.3(4) . . . . ?
F1 C1 C6 C5 -177.0(3) . . . . ?
C2 C1 C6 C5 0.5(6) . . . . ?
F1 C1 C6 C7 4.4(6) . . . . ?
C2 C1 C6 C7 -178.1(4) . . . . ?
C5 C6 C7 O1 -142.3(4) . . . . ?
C1 C6 C7 O1 36.2(5) . . . . ?
C5 C6 C7 C8 38.5(6) . . . . ?
C1 C6 C7 C8 -143.0(4) . . . . ?
O1 C7 C8 C9 0.6(7) . . . . ?
C6 C7 C8 C9 179.7(4) . . . . ?
C7 C8 C9 O00M -3.0(7) . . . . ?
C7 C8 C9 C10 178.7(4) . . . . ?
O00M C9 C10 C15 123.6(4) . . . . ?
C8 C9 C10 C15 -57.9(5) . . . . ?
O00M C9 C10 C11 -59.4(5) . . . . ?
C8 C9 C10 C11 119.1(4) . . . . ?
C15 C10 C11 F6 179.9(4) . . . . ?
C9 C10 C11 F6 2.7(6) . . . . ?
C15 C10 C11 C12 3.2(6) . . . . ?
C9 C10 C11 C12 -174.0(4) . . . . ?
F6 C11 C12 F7 -1.2(6) . . . . ?
C10 C11 C12 F7 175.5(4) . . . . ?
F6 C11 C12 C13 -179.9(4) . . . . ?
C10 C11 C12 C13 -3.2(7) . . . . ?
F7 C12 C13 F8 2.8(6) . . . . ?
C11 C12 C13 F8 -178.4(4) . . . . ?
F7 C12 C13 C14 -178.3(4) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
F8 C13 C14 F9 -0.5(6) . . . . ?
C12 C13 C14 F9 -179.4(4) . . . . ?
F8 C13 C14 C15 -179.1(4) . . . . ?
C12 C13 C14 C15 2.1(7) . . . . ?
F9 C14 C15 F10 0.2(6) . . . . ?
C13 C14 C15 F10 178.7(4) . . . . ?
F9 C14 C15 C10 179.5(4) . . . . ?
C13 C14 C15 C10 -2.0(7) . . . . ?
C11 C10 C15 F10 178.6(4) . . . . ?
C9 C10 C15 F10 -4.2(6) . . . . ?
C11 C10 C15 C14 -0.6(6) . . . . ?
C9 C10 C15 C14 176.5(4) . . . . ?
F11 C16 C17 F12 -1.1(6) . . . . ?
C21 C16 C17 F12 178.2(4) . . . . ?
F11 C16 C17 C18 179.2(4) . . . . ?
C21 C16 C17 C18 -1.4(7) . . . . ?
F12 C17 C18 F13 -0.2(6) . . . . ?
C16 C17 C18 F13 179.4(4) . . . . ?
F12 C17 C18 C19 -179.4(4) . . . . ?
C16 C17 C18 C19 0.3(7) . . . . ?
F13 C18 C19 F14 -1.2(6) . . . . ?
C17 C18 C19 F14 177.9(4) . . . . ?
F13 C18 C19 C20 -178.7(4) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
F14 C19 C20 F15 -0.4(6) . . . . ?
C18 C19 C20 F15 177.0(4) . . . . ?
F14 C19 C20 C21 -177.5(4) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
F15 C20 C21 C16 -178.0(4) . . . . ?
C19 C20 C21 C16 -1.0(6) . . . . ?
F15 C20 C21 C22 -1.6(6) . . . . ?
C19 C20 C21 C22 175.4(4) . . . . ?
F11 C16 C21 C20 -178.9(4) . . . . ?
C17 C16 C21 C20 1.8(6) . . . . ?
F11 C16 C21 C22 4.7(6) . . . . ?
C17 C16 C21 C22 -174.7(4) . . . . ?
C20 C21 C22 O3 -129.3(4) . . . . ?
C16 C21 C22 O3 46.9(5) . . . . ?
C20 C21 C22 C23 50.8(5) . . . . ?
C16 C21 C22 C23 -133.0(4) . . . . ?
O3 C22 C23 C24 -1.6(7) . . . . ?
C21 C22 C23 C24 178.3(4) . . . . ?
C22 C23 C24 O4 1.3(7) . . . . ?
C22 C23 C24 C25 -179.2(4) . . . . ?
O4 C24 C25 C26 72.6(5) . . . . ?
C23 C24 C25 C26 -107.0(5) . . . . ?
O4 C24 C25 C30 -103.5(4) . . . . ?
C23 C24 C25 C30 76.9(5) . . . . ?
C30 C25 C26 F16 178.1(3) . . . . ?
C24 C25 C26 F16 1.8(6) . . . . ?
C30 C25 C26 C27 -0.6(6) . . . . ?
C24 C25 C26 C27 -176.9(4) . . . . ?
F16 C26 C27 F17 -1.1(6) . . . . ?
C25 C26 C27 F17 177.7(4) . . . . ?
F16 C26 C27 C28 -178.1(3) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
F17 C27 C28 F18 2.0(6) . . . . ?
C26 C27 C28 F18 179.0(4) . . . . ?
F17 C27 C28 C29 -177.5(4) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
F18 C28 C29 F19 -0.4(6) . . . . ?
C27 C28 C29 F19 179.1(4) . . . . ?
F18 C28 C29 C30 -179.2(4) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
F19 C29 C30 F20 -0.5(6) . . . . ?
C28 C29 C30 F20 178.2(4) . . . . ?
F19 C29 C30 C25 -179.0(4) . . . . ?
C28 C29 C30 C25 -0.3(6) . . . . ?
C26 C25 C30 F20 -178.1(4) . . . . ?
C24 C25 C30 F20 -1.8(6) . . . . ?
C26 C25 C30 C29 0.4(6) . . . . ?
C24 C25 C30 C29 176.7(4) . . . . ?
C36 C31 C32 C33 -0.8(7) . . . . ?
C37 C31 C32 C33 178.0(4) . . . . ?
C31 C32 C33 C34 0.3(7) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C32 C33 C34 C38 178.1(4) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C38 C34 C35 C36 -177.9(4) . . . . ?
C32 C31 C36 C35 1.1(7) . . . . ?
C37 C31 C36 C35 -177.8(4) . . . . ?
C34 C35 C36 C31 -0.8(7) . . . . ?
C41 C39 C40 C41 -0.5(7) 2_657 . . . ?
C39 C40 C41 C39 0.5(7) . . . 2_657 ?
C39 C40 C41 C42 -179.9(4) . . . . ?
C8 C7 O1 Co1 22.0(5) . . . . ?
C6 C7 O1 Co1 -157.2(2) . . . . ?
C23 C22 O3 Co1 9.0(5) . . . . ?
C21 C22 O3 Co1 -170.9(2) . . . . ?
C23 C24 O4 Co1 -8.1(5) . . . . ?
C25 C24 O4 Co1 172.3(2) . . . . ?
C23 C24 O4 Co1 -167.2(3) . . . 2_656 ?
C25 C24 O4 Co1 13.3(5) . . . 2_656 ?
C8 C9 O00M Co1 -16.9(6) . . . . ?
C10 C9 O00M Co1 161.4(3) . . . . ?

_refine_diff_density_max         0.350
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.085

