# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

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

data_098
_database_code_depnum_ccdc_archive 'CCDC 2036044'
loop_
_audit_author_name
_audit_author_address
'Andrey Utenyshev'
;Institute of Problems of Chemical Physics of RAS
Russia
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXTL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H114 Cl4 Co N8 O12'
_chemical_formula_weight         1988.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 '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'
Cl Cl 0.1748 0.1985 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3523 1.1772 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.251(4)
_cell_length_b                   6.5960(13)
_cell_length_c                   18.852(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.14(3)
_cell_angle_gamma                90.00
_cell_volume                     2517.7(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    500
_cell_measurement_theta_min      1.122
_cell_measurement_theta_max      30.981

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear red'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1047
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79272
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32055
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         30.98
_reflns_number_total             5738
_reflns_number_gt                4387
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'bruker XSCANS'
_computing_cell_refinement       'bruker XSCANS'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_structure_solution    'BRUKER SHELXTL'
_computing_structure_refinement  'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0991P)²+0.9016P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5738
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1756
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.5000 0.0588(3) Uani 0.50 2 d SP . .
Cl1 Cl 0.22973(3) 0.05113(9) 0.40386(3) 0.05041(19) Uani 1 1 d . . .
O1 O 0.70543(6) 0.0344(2) 0.31948(6) 0.0354(3) Uani 1 1 d . . .
O2 O 0.45186(6) 0.0378(2) 0.21090(7) 0.0373(3) Uani 1 1 d . . .
O3 O 0.57075(13) 0.2096(4) 0.49565(15) 0.0423(6) Uani 0.50 1 d P . .
O4 O 0.43339(14) 0.2167(4) 0.51727(15) 0.0438(6) Uani 0.50 1 d P . .
N1 N 0.68115(8) 0.0464(2) 0.17129(8) 0.0338(3) Uani 1 1 d . . .
N2 N 0.47709(8) 0.0343(2) 0.36033(9) 0.0387(4) Uani 1 1 d . . .
C31 C 0.6249(2) 0.5214(7) 0.4854(2) 0.0465(10) Uani 0.50 1 d P A 2
H31A H 0.6474 0.5302 0.5318 0.070 Uiso 0.50 1 calc PR A 2
H31B H 0.6139 0.6581 0.4686 0.070 Uiso 0.50 1 calc PR A 2
H31C H 0.6541 0.4555 0.4515 0.070 Uiso 0.50 1 calc PR A 2
C29 C 0.5627(2) 0.3996(6) 0.49203(18) 0.0385(8) Uani 0.50 1 d P A 2
C28 C 0.5000 0.5000 0.5000 0.0449(7) Uani 1 2 d S . .
H28 H 0.5000 0.6370 0.5000 0.054 Uiso 0.50 1 d P . .
C27 C 0.4417 0.4050 0.5100 0.039 Uani 0.50 1 d P A 1
C30 C 0.3800 0.5335 0.5163 0.052 Uani 0.50 1 d P A 1
H30A H 0.3572 0.5410 0.4700 0.078 Uiso 0.50 1 calc PR A 1
H30B H 0.3923 0.6704 0.5318 0.078 Uiso 0.50 1 calc PR A 1
H30C H 0.3507 0.4723 0.5510 0.078 Uiso 0.50 1 calc PR A 1
C14 C 0.41335(10) 0.0378(3) 0.33114(11) 0.0380(4) Uani 1 1 d . . .
C15 C 0.35905(10) 0.0404(3) 0.37605(11) 0.0403(4) Uani 1 1 d . . .
H15 H 0.3656 0.0394 0.4261 0.048 Uiso 1 1 calc R . .
C16 C 0.29629(10) 0.0445(3) 0.34717(12) 0.0421(5) Uani 1 1 d . . .
C17 C 0.28392(10) 0.0446(3) 0.27430(12) 0.0413(4) Uani 1 1 d . . .
H17 H 0.2400 0.0466 0.2558 0.050 Uiso 1 1 calc R . .
C18 C 0.33739(10) 0.0417(3) 0.22926(11) 0.0399(4) Uani 1 1 d . . .
H18 H 0.3304 0.0415 0.1793 0.048 Uiso 1 1 calc R . .
C13 C 0.40081(10) 0.0389(3) 0.25785(11) 0.0372(4) Uani 1 1 d . . .
C4 C 0.51514(9) 0.0386(3) 0.23777(10) 0.0342(4) Uani 1 1 d . A .
C3 C 0.56489(9) 0.0416(3) 0.19139(10) 0.0350(4) Uani 1 1 d . . .
H3 H 0.5552 0.0438 0.1419 0.042 Uiso 1 1 calc R A .
C2 C 0.63234(9) 0.0417(3) 0.21617(9) 0.0329(4) Uani 1 1 d . A .
C8 C 0.74504(9) 0.0436(3) 0.20036(9) 0.0336(4) Uani 1 1 d . A .
C9 C 0.79865(9) 0.0464(3) 0.15496(10) 0.0358(4) Uani 1 1 d . . .
H9 H 0.7908 0.0539 0.1052 0.043 Uiso 1 1 calc R A .
C10 C 0.86326(9) 0.0384(3) 0.18116(10) 0.0363(4) Uani 1 1 d . A .
C19 C 0.92202(10) 0.0471(3) 0.13078(10) 0.0401(4) Uani 1 1 d . . .
C20 C 0.91136(12) -0.0996(5) 0.06895(13) 0.0630(7) Uani 1 1 d . A .
H20A H 0.9082 -0.2384 0.0872 0.095 Uiso 1 1 calc R . .
H20B H 0.9486 -0.0900 0.0367 0.095 Uiso 1 1 calc R . .
H20C H 0.8704 -0.0646 0.0433 0.095 Uiso 1 1 calc R . .
C22 C 0.98764(11) -0.0042(4) 0.16778(12) 0.0496(5) Uani 1 1 d . A .
H22A H 0.9975 0.0976 0.2044 0.074 Uiso 1 1 calc R . .
H22B H 1.0229 -0.0047 0.1329 0.074 Uiso 1 1 calc R . .
H22C H 0.9846 -0.1383 0.1898 0.074 Uiso 1 1 calc R . .
C21 C 0.92697(10) 0.2630(4) 0.10129(12) 0.0506(5) Uani 1 1 d . A .
H21A H 0.8856 0.2982 0.0763 0.076 Uiso 1 1 calc R . .
H21B H 0.9636 0.2705 0.0682 0.076 Uiso 1 1 calc R . .
H21C H 0.9348 0.3583 0.1404 0.076 Uiso 1 1 calc R . .
C11 C 0.87285(10) 0.0278(3) 0.25488(10) 0.0377(4) Uani 1 1 d . . .
H11 H 0.9168 0.0217 0.2732 0.045 Uiso 1 1 calc R A .
C12 C 0.82118(10) 0.0257(3) 0.30284(10) 0.0352(4) Uani 1 1 d . A .
C23 C 0.83298(10) 0.0101(3) 0.38337(10) 0.0389(4) Uani 1 1 d . . .
C25 C 0.90671(11) -0.0047(4) 0.40234(11) 0.0501(5) Uani 1 1 d . A .
H25A H 0.9254 -0.1253 0.3799 0.075 Uiso 1 1 calc R . .
H25B H 0.9125 -0.0148 0.4540 0.075 Uiso 1 1 calc R . .
H25C H 0.9294 0.1166 0.3853 0.075 Uiso 1 1 calc R . .
C26 C 0.80533(11) 0.1985(3) 0.42045(10) 0.0431(5) Uani 1 1 d . A .
H26A H 0.8268 0.3202 0.4020 0.065 Uiso 1 1 calc R . .
H26B H 0.8140 0.1883 0.4717 0.065 Uiso 1 1 calc R . .
H26C H 0.7576 0.2069 0.4113 0.065 Uiso 1 1 calc R . .
C24 C 0.79995(11) -0.1843(3) 0.41109(10) 0.0457(5) Uani 1 1 d . A .
H24A H 0.7519 -0.1736 0.4046 0.069 Uiso 1 1 calc R . .
H24B H 0.8109 -0.2013 0.4616 0.069 Uiso 1 1 calc R . .
H24C H 0.8160 -0.3017 0.3846 0.069 Uiso 1 1 calc R . .
C7 C 0.75758(9) 0.0353(3) 0.27349(9) 0.0330(4) Uani 1 1 d . . .
C1 C 0.64234(9) 0.0366(3) 0.29290(10) 0.0334(4) Uani 1 1 d . . .
C6 C 0.59281(10) 0.0334(3) 0.33942(10) 0.0357(4) Uani 1 1 d . A .
H6 H 0.6026 0.0297 0.3889 0.043 Uiso 1 1 calc R . .
C5 C 0.52555(10) 0.0353(3) 0.31481(10) 0.0361(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.994(3) . ?
Co1 O3 1.994(3) 3_656 ?
Co1 O4 1.997(3) . ?
Co1 O4 1.997(3) 3_656 ?
Co1 N1 7.270(3) . ?
Cl1 C16 1.737(2) . ?
O1 C1 1.363(2) . ?
O1 C7 1.380(2) . ?
O2 C4 1.369(2) . ?
O2 C13 1.374(2) . ?
O3 C29 1.265(5) . ?
O4 C27 1.261(3) . ?
N1 C2 1.314(2) . ?
N1 C8 1.395(2) . ?
N2 C5 1.316(2) . ?
N2 C14 1.393(3) . ?
C31 C29 1.502(6) . ?
C29 C28 1.443(4) . ?
C28 C27 1.3527 3_666 ?
C28 C27 1.3527 . ?
C28 C29 1.443(4) 3_666 ?
C27 C30 1.5166 . ?
C14 C13 1.400(3) . ?
C14 C15 1.401(3) . ?
C15 C16 1.373(3) . ?
C16 C17 1.391(3) . ?
C17 C18 1.389(3) . ?
C18 C13 1.383(3) . ?
C4 C3 1.347(3) . ?
C4 C5 1.464(3) . ?
C3 C2 1.435(3) . ?
C2 C1 1.457(2) . ?
C8 C9 1.396(3) . ?
C8 C7 1.398(2) . ?
C9 C10 1.390(3) . ?
C10 C11 1.401(3) . ?
C10 C19 1.538(3) . ?
C19 C20 1.527(3) . ?
C19 C22 1.526(3) . ?
C19 C21 1.533(3) . ?
C11 C12 1.397(3) . ?
C12 C7 1.393(3) . ?
C12 C23 1.535(2) . ?
C23 C25 1.532(3) . ?
C23 C26 1.536(3) . ?
C23 C24 1.543(3) . ?
C1 C6 1.345(3) . ?
C6 C5 1.430(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
O3 Co1 O3 180.0 . 3_656 ?
O3 Co1 O4 89.92(12) . . ?
O3 Co1 O4 90.08(12) 3_656 . ?
O3 Co1 O4 90.08(12) . 3_656 ?
O3 Co1 O4 89.92(12) 3_656 3_656 ?
O4 Co1 O4 179.999(1) . 3_656 ?
O3 Co1 N1 63.94(8) . . ?
O3 Co1 N1 116.06(8) 3_656 . ?
O4 Co1 N1 117.57(9) . . ?
O4 Co1 N1 62.43(8) 3_656 . ?
C1 O1 C7 119.51(14) . . ?
C4 O2 C13 118.19(15) . . ?
C29 O3 Co1 126.7(3) . . ?
C27 O4 Co1 126.50(18) . . ?
C2 N1 C8 116.76(15) . . ?
C2 N1 Co1 18.47(10) . . ?
C8 N1 Co1 98.30(10) . . ?
C5 N2 C14 116.06(17) . . ?
O3 C29 C28 124.2(3) . . ?
O3 C29 C31 115.3(4) . . ?
C28 C29 C31 120.3(3) . . ?
C27 C28 C27 180.0 3_666 . ?
C27 C28 C29 125.01(16) 3_666 3_666 ?
C27 C28 C29 54.99(16) . 3_666 ?
C27 C28 C29 54.99(16) 3_666 . ?
C27 C28 C29 125.02(16) . . ?
C29 C28 C29 179.998(1) 3_666 . ?
O4 C27 C28 126.20(12) . . ?
O4 C27 C30 115.45(12) . . ?
C28 C27 C30 118.3 . . ?
N2 C14 C13 122.57(18) . . ?
N2 C14 C15 119.58(18) . . ?
C13 C14 C15 117.85(19) . . ?
C16 C15 C14 119.5(2) . . ?
C15 C16 C17 122.58(19) . . ?
C15 C16 Cl1 118.69(17) . . ?
C17 C16 Cl1 118.73(16) . . ?
C18 C17 C16 118.44(19) . . ?
C13 C18 C17 119.4(2) . . ?
O2 C13 C18 116.99(18) . . ?
O2 C13 C14 120.77(18) . . ?
C18 C13 C14 122.24(18) . . ?
C3 C4 O2 117.81(17) . . ?
C3 C4 C5 123.34(18) . . ?
O2 C4 C5 118.85(17) . . ?
C4 C3 C2 120.53(17) . . ?
N1 C2 C3 120.91(16) . . ?
N1 C2 C1 123.25(17) . . ?
C3 C2 C1 115.84(17) . . ?
C9 C8 N1 119.04(16) . . ?
C9 C8 C7 118.49(17) . . ?
N1 C8 C7 122.47(17) . . ?
C10 C9 C8 121.29(17) . . ?
C9 C10 C11 117.73(17) . . ?
C9 C10 C19 120.88(16) . . ?
C11 C10 C19 121.37(17) . . ?
C20 C19 C22 108.49(19) . . ?
C20 C19 C21 108.7(2) . . ?
C22 C19 C21 108.00(17) . . ?
C20 C19 C10 110.39(16) . . ?
C22 C19 C10 112.75(16) . . ?
C21 C19 C10 108.38(17) . . ?
C12 C11 C10 123.49(18) . . ?
C7 C12 C11 116.18(16) . . ?
C7 C12 C23 121.34(17) . . ?
C11 C12 C23 122.48(17) . . ?
C25 C23 C12 111.52(17) . . ?
C25 C23 C26 107.92(17) . . ?
C12 C23 C26 110.17(15) . . ?
C25 C23 C24 107.17(17) . . ?
C12 C23 C24 109.30(16) . . ?
C26 C23 C24 110.72(18) . . ?
O1 C7 C12 117.61(15) . . ?
O1 C7 C8 119.57(16) . . ?
C12 C7 C8 122.81(17) . . ?
C6 C1 O1 117.76(16) . . ?
C6 C1 C2 123.83(17) . . ?
O1 C1 C2 118.42(16) . . ?
C1 C6 C5 120.39(17) . . ?
N2 C5 C6 120.40(18) . . ?
N2 C5 C4 123.54(18) . . ?
C6 C5 C4 116.06(17) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.98
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_105ah
_database_code_depnum_ccdc_archive 'CCDC 2036045'
loop_
_audit_author_name
_audit_author_address
'Andrey Utenyshev'
;Institute of Problems of Chemical Physics of RAS
Russia
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H34 Co F6 N2 O6'
_chemical_formula_sum            'C36 H34 Co F6 N2 O6'
_chemical_formula_weight         763.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 '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 0.3523 1.1772 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0226 0.0132 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4160(19)
_cell_length_b                   13.569(3)
_cell_length_c                   14.140(3)
_cell_angle_alpha                94.41(3)
_cell_angle_beta                 97.43(3)
_cell_angle_gamma                105.87(3)
_cell_volume                     1711.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    500
_cell_measurement_theta_min      1.631
_cell_measurement_theta_max      31.014

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear red'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0083
_exptl_absorpt_correction_T_max  0.0226
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79272
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       /f
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20422
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         31.014
_reflns_number_total             7564
_reflns_number_gt                5491
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0925P)²+0.8444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7564
_refine_ls_number_parameters     580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.5000 0.5000 0.03380(14) Uani 1 2 d S . .
Co2 Co 0.5000 0.5000 1.0000 0.03059(14) Uani 1 2 d S . .
O5 O 0.28708(19) 0.40780(13) 0.97718(12) 0.0334(4) Uani 1 1 d . . .
O6 O 0.4301(2) 0.59251(14) 0.90979(13) 0.0363(4) Uani 1 1 d . . .
N2 N 0.5606(2) 0.39942(15) 0.87589(15) 0.0312(4) Uani 1 1 d . O .
O2 O 0.6881(2) 0.28551(13) 0.75005(13) 0.0363(4) Uani 1 1 d . . .
O1 O 0.80229(19) 0.70223(12) 0.75567(12) 0.0325(4) Uani 1 1 d . O .
O4 O 0.7834(2) 0.41106(14) 0.47358(13) 0.0363(4) Uani 1 1 d . . .
O3 O 0.9390(2) 0.59575(15) 0.41077(13) 0.0386(4) Uani 1 1 d . . .
N1 N 0.9269(2) 0.59180(16) 0.62706(15) 0.0321(4) Uani 1 1 d . . .
C35 C 0.0261(3) 0.3474(2) 0.9412(2) 0.0499(7) Uani 1 1 d . . .
F7 F 0.0213(3) 0.3355(3) 1.0369(3) 0.0501(8) Uani 0.50 1 d P A 1
F9 F -0.0936(3) 0.3842(3) 0.9176(3) 0.0512(9) Uani 0.50 1 d P A 1
F8 F 0.0108(5) 0.2644(3) 0.8959(4) 0.0844(16) Uani 0.50 1 d P A 1
H35A H 0.0458 0.2923 0.9746 0.127 Uiso 0.50 1 d P B 2
H35B H 0.0000 0.3784 0.9748 0.127 Uiso 0.50 1 d P C 2
H35C H 0.0000 0.3204 0.8773 0.127 Uiso 0.50 1 d P D 2
C32 C 0.1729(3) 0.4283(2) 0.93712(18) 0.0364(5) Uani 1 1 d . A .
C33 C 0.1685(3) 0.5148(2) 0.8916(2) 0.0456(6) Uani 1 1 d . . .
H33 H 0.0739 0.5226 0.8669 0.055 Uiso 1 1 calc R A .
C34 C 0.2978(3) 0.5911(2) 0.8806(2) 0.0408(6) Uani 1 1 d . A .
C36 C 0.2800(4) 0.6815(3) 0.8289(3) 0.0570(8) Uani 1 1 d . . .
F10 F 0.1422(6) 0.6941(4) 0.8288(5) 0.0970(18) Uani 0.50 1 d P A 1
F12 F 0.3155(10) 0.6849(5) 0.7560(5) 0.138(3) Uani 0.50 1 d P A 1
F11 F 0.3565(8) 0.7707(4) 0.8880(5) 0.125(3) Uani 0.50 1 d P A 1
H36A H 0.3771 0.7278 0.8261 0.188 Uiso 0.50 1 d P E 2
H36B H 0.2292 0.6569 0.7641 0.188 Uiso 0.50 1 d P F 2
H36C H 0.2234 0.7179 0.8616 0.188 Uiso 0.50 1 d P G 2
C14 C 0.5324(3) 0.29208(19) 0.87212(18) 0.0330(5) Uani 1 1 d . . .
C15 C 0.4354(3) 0.2350(2) 0.9284(2) 0.0397(6) Uani 1 1 d . . .
H15 H 0.3862 0.2693 0.9688 0.048 Uiso 1 1 calc R . .
C16 C 0.4103(3) 0.1299(2) 0.9257(2) 0.0451(7) Uani 1 1 d . . .
H16 H 0.3450 0.0925 0.9649 0.054 Uiso 1 1 calc R . .
C17 C 0.4798(3) 0.0780(2) 0.8662(2) 0.0444(6) Uani 1 1 d . . .
H17 H 0.4624 0.0055 0.8652 0.053 Uiso 1 1 calc R . .
C18 C 0.5741(3) 0.1318(2) 0.8088(2) 0.0405(6) Uani 1 1 d . . .
H18 H 0.6224 0.0970 0.7681 0.049 Uiso 1 1 calc R . .
C13 C 0.5973(3) 0.23721(19) 0.81132(18) 0.0335(5) Uani 1 1 d . . .
C4 C 0.7131(3) 0.38904(18) 0.74912(17) 0.0299(5) Uani 1 1 d . O .
C3 C 0.8030(3) 0.43509(18) 0.68820(17) 0.0325(5) Uani 1 1 d . . .
H3 H 0.8425 0.3945 0.6468 0.039 Uiso 1 1 calc R . .
C2 C 0.8390(3) 0.54379(18) 0.68543(17) 0.0299(5) Uani 1 1 d . O .
C31 C 0.5221(3) 0.3593(3) 0.4373(2) 0.0495(7) Uani 1 1 d . . .
F5 F 0.5236(4) 0.3309(4) 0.5249(3) 0.0675(11) Uani 0.50 1 d P H 1
F6 F 0.4989(6) 0.2850(4) 0.3753(4) 0.0908(17) Uani 0.50 1 d P H 1
F4 F 0.4140(5) 0.4069(4) 0.4256(3) 0.0740(12) Uani 0.50 1 d P H 1
H31A H 0.5361 0.3028 0.4705 0.111 Uiso 0.50 1 d P I 2
H31B H 0.4621 0.3933 0.4701 0.111 Uiso 0.50 1 d P J 2
H31C H 0.4719 0.3336 0.3728 0.111 Uiso 0.50 1 d P K 2
C29 C 0.6726(3) 0.4352(2) 0.43429(19) 0.0410(6) Uani 1 1 d . H .
C28 C 0.6758(4) 0.5228(2) 0.3889(2) 0.0534(8) Uani 1 1 d . . .
H28 H 0.5836 0.5335 0.3633 0.064 Uiso 1 1 calc R H .
C27 C 0.8088(3) 0.5962(2) 0.37925(19) 0.0427(6) Uani 1 1 d . H .
C30 C 0.7971(4) 0.6881(3) 0.3268(3) 0.0624(10) Uani 1 1 d . . .
F1 F 0.8754(11) 0.7698(10) 0.3797(10) 0.044(2) Uani 0.30 1 d P H 1
F2 F 0.6436(6) 0.7023(5) 0.3340(5) 0.0431(13) Uani 0.30 1 d P H 1
F3 F 0.7959(14) 0.6770(6) 0.2446(5) 0.069(3) Uani 0.30 1 d P H 1
F3' F 0.9328(13) 0.7152(6) 0.2775(5) 0.050(2) Uani 0.20 1 d P H 2
F2' F 0.6936(18) 0.6763(8) 0.2642(14) 0.099(7) Uani 0.20 1 d P H 2
F1' F 0.8275(17) 0.7719(15) 0.3885(18) 0.097(4) Uani 0.20 1 d P H 2
H30A H 0.8952 0.7323 0.3254 0.071 Uiso 0.50 1 d P L 3
H30B H 0.7458 0.6642 0.2626 0.071 Uiso 0.50 1 d P M 3
H30C H 0.7418 0.7259 0.3601 0.071 Uiso 0.50 1 d P N 3
C8 C 0.9642(3) 0.70017(18) 0.63816(18) 0.0319(5) Uani 1 1 d . O .
C9 C 1.0692(3) 0.75677(19) 0.58652(19) 0.0350(5) Uani 1 1 d . . .
H9 H 1.1092 0.7214 0.5409 0.042 Uiso 1 1 calc R . .
C10 C 1.1155(3) 0.8632(2) 0.60085(19) 0.0354(5) Uani 1 1 d . O .
C19 C 1.2372(3) 0.9229(2) 0.5474(2) 0.0389(6) Uani 1 1 d . . .
C20' C 1.2034(6) 0.8881(4) 0.4448(4) 0.0542(12) Uani 0.65 1 d P O 2
H20D H 1.1928 0.8140 0.4345 0.081 Uiso 0.65 1 calc PR O 2
H20E H 1.2849 0.9257 0.4131 0.081 Uiso 0.65 1 calc PR O 2
H20F H 1.1100 0.9011 0.4178 0.081 Uiso 0.65 1 calc PR O 2
C20 C 1.2634(10) 0.8499(6) 0.4573(6) 0.0378(16) Uani 0.35 1 d P O 1
H20A H 1.3061 0.7970 0.4820 0.057 Uiso 0.35 1 calc PR O 1
H20B H 1.3322 0.8925 0.4201 0.057 Uiso 0.35 1 calc PR O 1
H20C H 1.1675 0.8167 0.4160 0.057 Uiso 0.35 1 calc PR O 1
C22' C 1.3857(5) 0.9048(4) 0.5949(4) 0.0461(11) Uani 0.65 1 d P O 2
H22D H 1.4001 0.9242 0.6645 0.069 Uiso 0.65 1 calc PR O 2
H22E H 1.4698 0.9472 0.5683 0.069 Uiso 0.65 1 calc PR O 2
H22F H 1.3805 0.8319 0.5819 0.069 Uiso 0.65 1 calc PR O 2
C22 C 1.3727(10) 0.9628(10) 0.6124(7) 0.058(3) Uani 0.35 1 d P O 1
H22A H 1.3576 1.0081 0.6652 0.087 Uiso 0.35 1 calc PR O 1
H22B H 1.4502 1.0023 0.5787 0.087 Uiso 0.35 1 calc PR O 1
H22C H 1.4042 0.9058 0.6381 0.087 Uiso 0.35 1 calc PR O 1
C21' C 1.2630(6) 1.0421(4) 0.5641(4) 0.0544(12) Uani 0.65 1 d P O 2
H21D H 1.1713 1.0585 0.5388 0.082 Uiso 0.65 1 calc PR O 2
H21E H 1.3445 1.0769 0.5309 0.082 Uiso 0.65 1 calc PR O 2
H21F H 1.2895 1.0656 0.6331 0.082 Uiso 0.65 1 calc PR O 2
C21 C 1.1814(11) 1.0049(7) 0.4960(7) 0.051(2) Uani 0.35 1 d P O 1
H21A H 1.0935 0.9706 0.4479 0.077 Uiso 0.35 1 calc PR O 1
H21B H 1.2608 1.0454 0.4644 0.077 Uiso 0.35 1 calc PR O 1
H21C H 1.1547 1.0507 0.5432 0.077 Uiso 0.35 1 calc PR O 1
C11 C 1.0556(3) 0.91408(19) 0.66872(18) 0.0349(5) Uani 1 1 d . . .
H11 H 1.0888 0.9873 0.6788 0.042 Uiso 1 1 calc R O .
C12 C 0.9500(3) 0.86267(18) 0.72220(17) 0.0315(5) Uani 1 1 d . O .
C23 C 0.8910(3) 0.91938(19) 0.79914(18) 0.0339(5) Uani 1 1 d . . .
C26 C 0.9592(3) 1.0367(2) 0.8070(2) 0.0417(6) Uani 1 1 d . O .
H26A H 1.0682 1.0537 0.8232 0.063 Uiso 1 1 calc R . .
H26B H 0.9199 1.0701 0.8573 0.063 Uiso 1 1 calc R . .
H26C H 0.9331 1.0611 0.7455 0.063 Uiso 1 1 calc R . .
C24 C 0.9320(3) 0.8855(2) 0.89803(19) 0.0435(6) Uani 1 1 d . O .
H24A H 0.8836 0.8116 0.8970 0.065 Uiso 1 1 calc R . .
H24B H 0.8978 0.9244 0.9473 0.065 Uiso 1 1 calc R . .
H24C H 1.0407 0.8991 0.9128 0.065 Uiso 1 1 calc R . .
C25 C 0.7208(3) 0.8975(2) 0.7750(2) 0.0396(6) Uani 1 1 d . O .
H25A H 0.6953 0.9187 0.7118 0.059 Uiso 1 1 calc R . .
H25B H 0.6856 0.9364 0.8237 0.059 Uiso 1 1 calc R . .
H25C H 0.6727 0.8236 0.7742 0.059 Uiso 1 1 calc R . .
C7 C 0.9062(3) 0.75517(18) 0.70383(17) 0.0300(5) Uani 1 1 d . . .
C1 C 0.7737(3) 0.59886(18) 0.75220(16) 0.0289(5) Uani 1 1 d . . .
C6 C 0.6805(3) 0.55212(18) 0.81120(17) 0.0311(5) Uani 1 1 d . O .
H6 H 0.6377 0.5923 0.8506 0.037 Uiso 1 1 calc R . .
C5 C 0.6460(3) 0.44434(18) 0.81497(16) 0.0296(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
Co1 O3 2.0206(19) 2_766 ?
Co1 O3 2.0206(19) . ?
Co1 O4 2.035(2) 2_766 ?
Co1 O4 2.035(2) . ?
Co1 N1 2.387(2) 2_766 ?
Co1 N1 2.387(2) . ?
Co2 O5 2.0218(19) 2_667 ?
Co2 O5 2.0218(19) . ?
Co2 O6 2.0290(19) 2_667 ?
Co2 O6 2.0290(19) . ?
Co2 N2 2.363(2) . ?
Co2 N2 2.363(2) 2_667 ?
O5 C32 1.259(3) . ?
O6 C34 1.255(3) . ?
N2 C5 1.324(3) . ?
N2 C14 1.403(3) . ?
O2 C4 1.361(3) . ?
O2 C13 1.373(3) . ?
O1 C1 1.350(3) . ?
O1 C7 1.376(3) . ?
O4 C29 1.253(3) . ?
O3 C27 1.251(3) . ?
N1 C2 1.325(3) . ?
N1 C8 1.407(3) . ?
C35 F8 1.214(5) . ?
C35 F9 1.366(5) . ?
C35 F7 1.380(5) . ?
C35 C32 1.522(4) . ?
C32 C33 1.390(4) . ?
C33 C34 1.400(4) . ?
C34 C36 1.512(4) . ?
C36 F12 1.124(6) . ?
C36 F10 1.354(6) . ?
C36 F11 1.376(6) . ?
C14 C13 1.397(3) . ?
C14 C15 1.401(3) . ?
C15 C16 1.378(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.380(4) . ?
C18 C13 1.383(3) . ?
C4 C3 1.353(3) . ?
C4 C5 1.460(3) . ?
C3 C2 1.425(3) . ?
C2 C1 1.456(3) . ?
C31 F6 1.237(5) . ?
C31 F5 1.324(5) . ?
C31 F4 1.346(5) . ?
C31 C29 1.515(4) . ?
C29 C28 1.389(4) . ?
C28 C27 1.400(4) . ?
C27 C30 1.520(4) . ?
C30 F3 1.158(7) . ?
C30 F2' 1.194(10) . ?
C30 F1 1.272(13) . ?
C30 F1' 1.32(2) . ?
C30 F3' 1.506(11) . ?
C30 F2 1.524(7) . ?
C8 C9 1.399(3) . ?
C8 C7 1.402(3) . ?
C9 C10 1.380(4) . ?
C10 C11 1.402(4) . ?
C10 C19 1.533(3) . ?
C19 C22 1.417(10) . ?
C19 C20' 1.456(6) . ?
C19 C21 1.545(10) . ?
C19 C22' 1.561(6) . ?
C19 C21' 1.563(5) . ?
C19 C20 1.638(8) . ?
C11 C12 1.394(3) . ?
C12 C7 1.397(3) . ?
C12 C23 1.531(3) . ?
C23 C26 1.534(3) . ?
C23 C25 1.535(4) . ?
C23 C24 1.540(4) . ?
C1 C6 1.355(3) . ?
C6 C5 1.416(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
O3 Co1 O3 180.00(8) 2_766 . ?
O3 Co1 O4 87.63(8) 2_766 2_766 ?
O3 Co1 O4 92.37(8) . 2_766 ?
O3 Co1 O4 92.37(8) 2_766 . ?
O3 Co1 O4 87.63(8) . . ?
O4 Co1 O4 180.00(10) 2_766 . ?
O3 Co1 N1 88.22(7) 2_766 2_766 ?
O3 Co1 N1 91.78(7) . 2_766 ?
O4 Co1 N1 85.98(8) 2_766 2_766 ?
O4 Co1 N1 94.02(8) . 2_766 ?
O3 Co1 N1 91.78(7) 2_766 . ?
O3 Co1 N1 88.22(7) . . ?
O4 Co1 N1 94.02(8) 2_766 . ?
O4 Co1 N1 85.98(8) . . ?
N1 Co1 N1 180.00(7) 2_766 . ?
O5 Co2 O5 180.00(10) 2_667 . ?
O5 Co2 O6 87.57(8) 2_667 2_667 ?
O5 Co2 O6 92.43(8) . 2_667 ?
O5 Co2 O6 92.43(8) 2_667 . ?
O5 Co2 O6 87.57(8) . . ?
O6 Co2 O6 180.000(1) 2_667 . ?
O5 Co2 N2 89.31(7) 2_667 . ?
O5 Co2 N2 90.69(7) . . ?
O6 Co2 N2 86.27(7) 2_667 . ?
O6 Co2 N2 93.73(7) . . ?
O5 Co2 N2 90.69(7) 2_667 2_667 ?
O5 Co2 N2 89.31(7) . 2_667 ?
O6 Co2 N2 93.73(7) 2_667 2_667 ?
O6 Co2 N2 86.27(7) . 2_667 ?
N2 Co2 N2 180.000(1) . 2_667 ?
C32 O5 Co2 127.14(17) . . ?
C34 O6 Co2 127.29(18) . . ?
C5 N2 C14 115.8(2) . . ?
C5 N2 Co2 120.37(15) . . ?
C14 N2 Co2 122.87(15) . . ?
C4 O2 C13 118.25(19) . . ?
C1 O1 C7 119.07(18) . . ?
C29 O4 Co1 127.15(19) . . ?
C27 O3 Co1 127.1(2) . . ?
C2 N1 C8 116.5(2) . . ?
C2 N1 Co1 122.03(16) . . ?
C8 N1 Co1 121.27(15) . . ?
F8 C35 F9 111.9(4) . . ?
F8 C35 F7 109.8(4) . . ?
F9 C35 F7 101.7(3) . . ?
F8 C35 C32 114.5(3) . . ?
F9 C35 C32 111.5(3) . . ?
F7 C35 C32 106.6(3) . . ?
O5 C32 C33 127.1(2) . . ?
O5 C32 C35 114.3(3) . . ?
C33 C32 C35 118.5(3) . . ?
C32 C33 C34 122.7(3) . . ?
O6 C34 C33 126.3(3) . . ?
O6 C34 C36 115.4(3) . . ?
C33 C34 C36 118.3(3) . . ?
F12 C36 F10 112.5(6) . . ?
F12 C36 F11 110.1(6) . . ?
F10 C36 F11 96.2(5) . . ?
F12 C36 C34 116.3(4) . . ?
F10 C36 C34 111.8(3) . . ?
F11 C36 C34 108.0(3) . . ?
C13 C14 C15 117.1(2) . . ?
C13 C14 N2 121.8(2) . . ?
C15 C14 N2 121.1(2) . . ?
C16 C15 C14 120.8(2) . . ?
C15 C16 C17 120.6(2) . . ?
C18 C17 C16 119.9(2) . . ?
C17 C18 C13 119.0(2) . . ?
O2 C13 C18 116.0(2) . . ?
O2 C13 C14 121.5(2) . . ?
C18 C13 C14 122.5(2) . . ?
C3 C4 O2 117.3(2) . . ?
C3 C4 C5 123.9(2) . . ?
O2 C4 C5 118.8(2) . . ?
C4 C3 C2 120.7(2) . . ?
N1 C2 C3 122.5(2) . . ?
N1 C2 C1 122.2(2) . . ?
C3 C2 C1 115.3(2) . . ?
F6 C31 F5 112.0(4) . . ?
F6 C31 F4 111.7(4) . . ?
F5 C31 F4 105.7(4) . . ?
F6 C31 C29 109.7(3) . . ?
F5 C31 C29 107.7(3) . . ?
F4 C31 C29 109.9(3) . . ?
O4 C29 C28 126.4(3) . . ?
O4 C29 C31 115.3(3) . . ?
C28 C29 C31 118.3(3) . . ?
C29 C28 C27 123.1(3) . . ?
O3 C27 C28 126.9(3) . . ?
O3 C27 C30 115.2(3) . . ?
C28 C27 C30 117.9(3) . . ?
F3 C30 F2' 52.1(11) . . ?
F3 C30 F1 122.5(9) . . ?
F2' C30 F1 129.5(8) . . ?
F3 C30 F1' 131.7(12) . . ?
F2' C30 F1' 115.8(12) . . ?
F1 C30 F1' 21.7(8) . . ?
F3 C30 F3' 54.6(6) . . ?
F2' C30 F3' 104.7(12) . . ?
F1 C30 F3' 79.5(7) . . ?
F1' C30 F3' 99.6(9) . . ?
F3 C30 F2 102.7(6) . . ?
F2' C30 F2 51.4(12) . . ?
F1 C30 F2 97.9(5) . . ?
F1' C30 F2 76.6(7) . . ?
F3' C30 F2 146.2(5) . . ?
F3 C30 C27 115.6(4) . . ?
F2' C30 C27 118.3(6) . . ?
F1 C30 C27 108.1(7) . . ?
F1' C30 C27 110.3(11) . . ?
F3' C30 C27 105.5(4) . . ?
F2 C30 C27 107.2(4) . . ?
C9 C8 C7 117.8(2) . . ?
C9 C8 N1 119.8(2) . . ?
C7 C8 N1 122.3(2) . . ?
C10 C9 C8 121.0(2) . . ?
C9 C10 C11 118.7(2) . . ?
C9 C10 C19 119.8(2) . . ?
C11 C10 C19 121.4(2) . . ?
C22 C19 C20' 133.1(5) . . ?
C22 C19 C10 109.3(4) . . ?
C20' C19 C10 111.4(3) . . ?
C22 C19 C21 114.6(7) . . ?
C20' C19 C21 72.0(5) . . ?
C10 C19 C21 109.3(4) . . ?
C22 C19 C22' 32.8(5) . . ?
C20' C19 C22' 112.2(4) . . ?
C10 C19 C22' 105.6(3) . . ?
C21 C19 C22' 140.1(5) . . ?
C22 C19 C21' 74.0(6) . . ?
C20' C19 C21' 109.7(4) . . ?
C10 C19 C21' 112.5(3) . . ?
C21 C19 C21' 42.9(4) . . ?
C22' C19 C21' 105.2(3) . . ?
C22 C19 C20 109.6(6) . . ?
C20' C19 C20 32.2(4) . . ?
C10 C19 C20 111.8(3) . . ?
C21 C19 C20 102.1(5) . . ?
C22' C19 C20 81.9(4) . . ?
C21' C19 C20 130.9(4) . . ?
C12 C11 C10 123.4(2) . . ?
C11 C12 C7 115.3(2) . . ?
C11 C12 C23 122.6(2) . . ?
C7 C12 C23 122.0(2) . . ?
C12 C23 C26 111.8(2) . . ?
C12 C23 C25 110.7(2) . . ?
C26 C23 C25 107.1(2) . . ?
C12 C23 C24 109.9(2) . . ?
C26 C23 C24 107.3(2) . . ?
C25 C23 C24 109.8(2) . . ?
O1 C7 C12 116.7(2) . . ?
O1 C7 C8 119.5(2) . . ?
C12 C7 C8 123.8(2) . . ?
O1 C1 C6 116.4(2) . . ?
O1 C1 C2 119.8(2) . . ?
C6 C1 C2 123.8(2) . . ?
C1 C6 C5 121.0(2) . . ?
N2 C5 C6 121.0(2) . . ?
N2 C5 C4 123.7(2) . . ?
C6 C5 C4 115.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        31.01
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_IK804
_database_code_depnum_ccdc_archive 'CCDC 2036311'
loop_
_audit_author_name
_audit_author_address
'Andrey Utenyshev'
;Institute of Problems of Chemical Physics of RAS
Russia
;
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H25 Cl N2 O2'
_chemical_formula_sum            'C26 H25 Cl N2 O2'
_chemical_formula_weight         432.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0149 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1755 0.1995 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.332(3)
_cell_length_b                   10.0370(2)
_cell_length_c                   15.245(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.01(3)
_cell_angle_gamma                90
_cell_volume                     2184.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      28.0

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.266
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   'Scala (Evans, 2006)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79475
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34209
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.720
_diffrn_reflns_theta_max         31.062
_diffrn_reflns_theta_full        28.480
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4963
_reflns_number_gt                2937
_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       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  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)+(0.1096P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0121(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4963
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1938
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.68669(5) -0.01875(8) 0.72355(5) 0.0390(2) Uani 1 1 d . . .
O1 O 0.27376(15) 0.4477(2) 0.27390(13) 0.0338(5) Uani 1 1 d . . .
O2 O 0.44478(14) 0.4336(2) 0.61233(13) 0.0348(5) Uani 1 1 d . . .
N1 N 0.23726(17) 0.6456(2) 0.39896(16) 0.0333(6) Uani 1 1 d . . .
N2 N 0.47677(17) 0.2293(2) 0.48843(16) 0.0340(6) Uani 1 1 d . . .
C9 C 0.1448(2) 0.7637(3) 0.28460(19) 0.0312(6) Uani 1 1 d . . .
H9 H 0.1312 0.8288 0.3269 0.037 Uiso 1 1 calc R . .
C10 C 0.1096(2) 0.7790(3) 0.19825(19) 0.0326(6) Uani 1 1 d . . .
C11 C 0.1299(2) 0.6803(3) 0.13735(19) 0.0336(6) Uani 1 1 d . . .
H11 H 0.1051 0.6907 0.0779 0.040 Uiso 1 1 calc R . .
C12 C 0.1846(2) 0.5672(3) 0.15932(19) 0.0339(6) Uani 1 1 d . . .
C7 C 0.2184(2) 0.5570(3) 0.24806(19) 0.0319(6) Uani 1 1 d . . .
C8 C 0.2006(2) 0.6528(3) 0.31113(18) 0.0310(6) Uani 1 1 d . . .
C1 C 0.3156(2) 0.4421(3) 0.35771(19) 0.0320(6) Uani 1 1 d . . .
C2 C 0.2941(2) 0.5457(3) 0.41975(19) 0.0312(6) Uani 1 1 d . . .
C3 C 0.3397(2) 0.5356(3) 0.50728(19) 0.0339(6) Uani 1 1 d . . .
H3 H 0.3272 0.6003 0.5502 0.041 Uiso 1 1 calc R . .
C4 C 0.4000(2) 0.4351(3) 0.52917(18) 0.0318(6) Uani 1 1 d . . .
C5 C 0.4207(2) 0.3301(3) 0.46712(19) 0.0322(6) Uani 1 1 d . . .
C6 C 0.3752(2) 0.3406(3) 0.37976(19) 0.0333(6) Uani 1 1 d . . .
H6 H 0.3870 0.2754 0.3369 0.040 Uiso 1 1 calc R . .
C13 C 0.5015(2) 0.3259(3) 0.63664(19) 0.0327(6) Uani 1 1 d . . .
C14 C 0.5163(2) 0.2257(3) 0.57552(19) 0.0335(6) Uani 1 1 d . . .
C15 C 0.5732(2) 0.1171(3) 0.6043(2) 0.0350(7) Uani 1 1 d . . .
H15 H 0.5836 0.0461 0.5651 0.042 Uiso 1 1 calc R . .
C16 C 0.6138(2) 0.1144(3) 0.6896(2) 0.0350(7) Uani 1 1 d . . .
C17 C 0.5998(2) 0.2159(3) 0.7498(2) 0.0365(7) Uani 1 1 d . . .
H17 H 0.6286 0.2121 0.8083 0.044 Uiso 1 1 calc R . .
C18 C 0.5426(2) 0.3227(3) 0.7223(2) 0.0357(7) Uani 1 1 d . . .
H18 H 0.5318 0.3928 0.7620 0.043 Uiso 1 1 calc R . .
C19 C 0.0496(2) 0.9002(3) 0.16586(19) 0.0335(6) Uani 1 1 d . . .
C21 C 0.0957(2) 0.9701(3) 0.0914(2) 0.0384(7) Uani 1 1 d . . .
H21A H 0.1585 1.0004 0.1132 0.058 Uiso 1 1 calc R . .
H21B H 0.0577 1.0469 0.0708 0.058 Uiso 1 1 calc R . .
H21C H 0.1005 0.9077 0.0425 0.058 Uiso 1 1 calc R . .
C2O C 0.0402(2) 1.0002(3) 0.2400(2) 0.0401(7) Uani 1 1 d . . .
H20A H 0.0102 0.9570 0.2879 0.060 Uiso 1 1 calc R . .
H20B H 0.0020 1.0758 0.2176 0.060 Uiso 1 1 calc R . .
H20C H 0.1025 1.0320 0.2622 0.060 Uiso 1 1 calc R . .
C22 C -0.0490(2) 0.8504(3) 0.1324(2) 0.0397(7) Uani 1 1 d . . .
H22A H -0.0440 0.7871 0.0841 0.060 Uiso 1 1 calc R . .
H22B H -0.0878 0.9263 0.1113 0.060 Uiso 1 1 calc R . .
H22C H -0.0779 0.8062 0.1806 0.060 Uiso 1 1 calc R . .
C23 C 0.2081(2) 0.4642(3) 0.08975(19) 0.0353(7) Uani 1 1 d . . .
C26 C 0.1661(3) 0.5031(3) -0.0029(2) 0.0430(8) Uani 1 1 d . . .
H26A H 0.0978 0.5082 -0.0036 0.065 Uiso 1 1 calc R . .
H26B H 0.1830 0.4358 -0.0454 0.065 Uiso 1 1 calc R . .
H26C H 0.1908 0.5900 -0.0189 0.065 Uiso 1 1 calc R . .
C25 C 0.1704(3) 0.3254(3) 0.1114(2) 0.0438(8) Uani 1 1 d . . .
H25A H 0.1999 0.2957 0.1684 0.066 Uiso 1 1 calc R . .
H25B H 0.1850 0.2622 0.0655 0.066 Uiso 1 1 calc R . .
H25C H 0.1024 0.3301 0.1139 0.066 Uiso 1 1 calc R . .
C24 C 0.3152(2) 0.4581(4) 0.0870(2) 0.0449(8) Uani 1 1 d . . .
H24A H 0.3395 0.5480 0.0785 0.067 Uiso 1 1 calc R . .
H24B H 0.3304 0.4009 0.0381 0.067 Uiso 1 1 calc R . .
H24C H 0.3437 0.4214 0.1425 0.067 Uiso 1 1 calc R . .


_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
Cl1 C16 1.747(3) . ?
O1 C1 1.364(3) . ?
O1 C7 1.391(3) . ?
O2 C4 1.370(3) . ?
O2 C13 1.383(3) . ?
N1 C2 1.313(4) . ?
N1 C8 1.397(3) . ?
N2 C5 1.314(4) . ?
N2 C14 1.398(4) . ?
C9 C10 1.376(4) . ?
C9 C8 1.409(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(4) . ?
C10 C19 1.546(4) . ?
C11 C12 1.403(4) . ?
C11 H11 0.9500 . ?
C12 C7 1.400(4) . ?
C12 C23 1.539(4) . ?
C7 C8 1.399(4) . ?
C1 C6 1.353(4) . ?
C1 C2 1.457(4) . ?
C2 C3 1.437(4) . ?
C3 C4 1.351(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.464(4) . ?
C5 C6 1.435(4) . ?
C6 H6 0.9500 . ?
C13 C18 1.386(4) . ?
C13 C14 1.400(4) . ?
C14 C15 1.408(4) . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(4) . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C2O 1.527(4) . ?
C19 C21 1.533(4) . ?
C19 C22 1.544(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C2O H20A 0.9800 . ?
C2O H20B 0.9800 . ?
C2O H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.537(4) . ?
C23 C25 1.540(4) . ?
C23 C24 1.541(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C7 119.4(2) . . ?
C4 O2 C13 118.3(2) . . ?
C2 N1 C8 116.4(2) . . ?
C5 N2 C14 116.3(3) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 C19 122.7(3) . . ?
C11 C10 C19 119.0(3) . . ?
C12 C11 C10 123.8(3) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C7 C12 C11 115.4(3) . . ?
C7 C12 C23 122.6(3) . . ?
C11 C12 C23 122.0(3) . . ?
O1 C7 C8 118.8(2) . . ?
O1 C7 C12 118.1(3) . . ?
C8 C7 C12 123.1(3) . . ?
N1 C8 C7 123.2(3) . . ?
N1 C8 C9 118.2(3) . . ?
C7 C8 C9 118.6(3) . . ?
C6 C1 O1 118.7(3) . . ?
C6 C1 C2 122.8(3) . . ?
O1 C1 C2 118.6(2) . . ?
N1 C2 C3 120.0(3) . . ?
N1 C2 C1 123.4(3) . . ?
C3 C2 C1 116.6(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 O2 118.4(3) . . ?
C3 C4 C5 122.7(3) . . ?
O2 C4 C5 119.0(2) . . ?
N2 C5 C6 120.3(3) . . ?
N2 C5 C4 123.3(3) . . ?
C6 C5 C4 116.4(3) . . ?
C1 C6 C5 120.8(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O2 C13 C18 117.6(3) . . ?
O2 C13 C14 120.2(2) . . ?
C18 C13 C14 122.2(3) . . ?
N2 C14 C13 122.7(3) . . ?
N2 C14 C15 119.5(3) . . ?
C13 C14 C15 117.8(3) . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 122.2(3) . . ?
C15 C16 Cl1 119.2(2) . . ?
C17 C16 Cl1 118.7(2) . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C13 C18 C17 119.6(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C2O C19 C21 108.6(3) . . ?
C2O C19 C22 108.7(3) . . ?
C21 C19 C22 110.2(2) . . ?
C2O C19 C10 111.3(2) . . ?
C21 C19 C10 109.4(2) . . ?
C22 C19 C10 108.6(2) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C2O H20A 109.5 . . ?
C19 C2O H20B 109.5 . . ?
H20A C2O H20B 109.5 . . ?
C19 C2O H20C 109.5 . . ?
H20A C2O H20C 109.5 . . ?
H20B C2O H20C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C12 111.8(3) . . ?
C26 C23 C25 108.1(3) . . ?
C12 C23 C25 111.0(3) . . ?
C26 C23 C24 107.2(3) . . ?
C12 C23 C24 108.9(2) . . ?
C25 C23 C24 109.8(3) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C9 C10 C11 0.8(4) . . . . ?
C8 C9 C10 C19 -178.9(3) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C19 C10 C11 C12 179.1(3) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
C10 C11 C12 C23 -177.7(3) . . . . ?
C1 O1 C7 C8 -5.5(4) . . . . ?
C1 O1 C7 C12 173.2(3) . . . . ?
C11 C12 C7 O1 -179.5(3) . . . . ?
C23 C12 C7 O1 -1.3(4) . . . . ?
C11 C12 C7 C8 -0.8(4) . . . . ?
C23 C12 C7 C8 177.4(3) . . . . ?
C2 N1 C8 C7 3.0(4) . . . . ?
C2 N1 C8 C9 -175.4(3) . . . . ?
O1 C7 C8 N1 1.3(4) . . . . ?
C12 C7 C8 N1 -177.3(3) . . . . ?
O1 C7 C8 C9 179.7(3) . . . . ?
C12 C7 C8 C9 1.1(4) . . . . ?
C10 C9 C8 N1 177.5(3) . . . . ?
C10 C9 C8 C7 -1.0(4) . . . . ?
C7 O1 C1 C6 -174.8(3) . . . . ?
C7 O1 C1 C2 5.3(4) . . . . ?
C8 N1 C2 C3 176.0(3) . . . . ?
C8 N1 C2 C1 -3.2(4) . . . . ?
C6 C1 C2 N1 179.2(3) . . . . ?
O1 C1 C2 N1 -0.9(4) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
O1 C1 C2 C3 179.9(3) . . . . ?
N1 C2 C3 C4 -178.5(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 O2 177.0(3) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C13 O2 C4 C3 175.6(3) . . . . ?
C13 O2 C4 C5 -5.7(4) . . . . ?
C14 N2 C5 C6 -178.6(3) . . . . ?
C14 N2 C5 C4 0.6(4) . . . . ?
C3 C4 C5 N2 -177.6(3) . . . . ?
O2 C4 C5 N2 3.8(4) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
O2 C4 C5 C6 -177.0(3) . . . . ?
O1 C1 C6 C5 -179.8(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
N2 C5 C6 C1 178.4(3) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C4 O2 C13 C18 -176.9(3) . . . . ?
C4 O2 C13 C14 3.6(4) . . . . ?
C5 N2 C14 C13 -2.9(4) . . . . ?
C5 N2 C14 C15 176.7(3) . . . . ?
O2 C13 C14 N2 0.9(4) . . . . ?
C18 C13 C14 N2 -178.6(3) . . . . ?
O2 C13 C14 C15 -178.8(3) . . . . ?
C18 C13 C14 C15 1.7(5) . . . . ?
N2 C14 C15 C16 178.7(3) . . . . ?
C13 C14 C15 C16 -1.6(4) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C14 C15 C16 Cl1 -178.4(2) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
Cl1 C16 C17 C18 179.3(2) . . . . ?
O2 C13 C18 C17 179.7(3) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C9 C10 C19 C2O 3.1(4) . . . . ?
C11 C10 C19 C2O -176.5(3) . . . . ?
C9 C10 C19 C21 123.2(3) . . . . ?
C11 C10 C19 C21 -56.4(3) . . . . ?
C9 C10 C19 C22 -116.5(3) . . . . ?
C11 C10 C19 C22 63.9(4) . . . . ?
C7 C12 C23 C26 -177.1(3) . . . . ?
C11 C12 C23 C26 0.9(4) . . . . ?
C7 C12 C23 C25 62.1(4) . . . . ?
C11 C12 C23 C25 -119.8(3) . . . . ?
C7 C12 C23 C24 -58.9(4) . . . . ?
C11 C12 C23 C24 119.2(3) . . . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.528
_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_uk805
_database_code_depnum_ccdc_archive 'CCDC 2036046'
loop_
_audit_author_name
_audit_author_address
'Andrey Utenyshev'
;Institute of Problems of Chemical Physics of RAS
Russia
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXTL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H27 Cl Co F12 N2 O6'
_chemical_formula_weight         905.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0046 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0084 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0220 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1733 0.1961 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3463 1.1643 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5113(19)
_cell_length_b                   13.682(3)
_cell_length_c                   14.743(3)
_cell_angle_alpha                94.97(3)
_cell_angle_beta                 95.59(3)
_cell_angle_gamma                104.55(3)
_cell_volume                     1836.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      30.0

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             914
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_process_details   'Scala (Evans, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.78790
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30614
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         30.78
_reflns_number_total             8321
_reflns_number_gt                6465
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'bruker XSCANS'
_computing_cell_refinement       'bruker XSCANS'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_structure_solution    'BRUKER SHELXTL'
_computing_structure_refinement  'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0733P)²+0.7790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0112(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8321
_refine_ls_number_parameters     557
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.048
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.02272(11) Uani 1 2 d S . .
Co2 Co 1.0000 0.5000 0.0000 0.02861(12) Uani 1 2 d S . .
Cl1 Cl 1.16648(6) 0.92746(4) 0.00760(4) 0.03471(15) Uani 1 1 d . . .
F1 F 0.02110(15) 0.34194(12) 0.52528(10) 0.0403(3) Uani 1 1 d . . .
F2 F -0.08028(15) 0.40950(14) 0.42000(12) 0.0490(4) Uani 1 1 d . . .
F3 F 0.00861(19) 0.28262(14) 0.38538(13) 0.0603(5) Uani 1 1 d . . .
F4 F 0.4306(3) 0.7020(3) 0.2760(2) 0.0381(7) Uani 0.65 1 d PD A 1
F5 F 0.3241(5) 0.7659(3) 0.3770(3) 0.0528(10) Uani 0.65 1 d PD A 1
F6 F 0.1982(3) 0.6663(4) 0.2603(3) 0.0560(10) Uani 0.65 1 d PD A 1
F4' F 0.4082(9) 0.7017(10) 0.2616(6) 0.107(3) Uani 0.35 1 d PD A 2
F5' F 0.3442(14) 0.7653(6) 0.3827(7) 0.107(3) Uani 0.35 1 d PD A 2
F6' F 0.1821(6) 0.6736(10) 0.2789(7) 0.107(3) Uani 0.35 1 d PD A 2
F7 F 1.47750(15) 0.65722(12) -0.03643(10) 0.0388(3) Uani 1 1 d . . .
F8 F 1.44945(19) 0.74671(12) 0.08287(12) 0.0519(4) Uani 1 1 d . . .
F9 F 1.57563(17) 0.63661(15) 0.09476(13) 0.0587(5) Uani 1 1 d . . .
F10 F 1.3473(2) 0.33901(16) 0.21076(17) 0.0698(8) Uani 0.85 1 d PD B 1
F11 F 1.2051(3) 0.24419(14) 0.10019(13) 0.0599(6) Uani 0.85 1 d PD B 1
F12 F 1.1158(3) 0.2952(2) 0.21639(18) 0.0707(7) Uani 0.85 1 d PD B 1
F10' F 1.3405(9) 0.2951(10) 0.1537(9) 0.088(3) Uani 0.15 1 d PD B 2
F11' F 1.1087(10) 0.2384(6) 0.1411(9) 0.088(3) Uani 0.15 1 d PD B 2
F12' F 1.2208(16) 0.3475(9) 0.2530(3) 0.088(3) Uani 0.15 1 d PD B 2
O1 O 0.68169(16) 0.29309(10) 0.24629(10) 0.0240(3) Uani 1 1 d . . .
O2 O 0.80552(17) 0.70580(11) 0.25921(10) 0.0274(3) Uani 1 1 d . . .
O3 O 0.28509(16) 0.41765(11) 0.47711(10) 0.0254(3) Uani 1 1 d . . .
O4 O 0.44169(16) 0.59447(11) 0.41304(10) 0.0253(3) Uani 1 1 d . . .
O5 O 1.20380(16) 0.59351(11) 0.02184(10) 0.0257(3) Uani 1 1 d . . .
O6 O 1.06874(16) 0.40972(11) 0.08640(10) 0.0268(3) Uani 1 1 d . . .
N1 N 0.57192(19) 0.40757(13) 0.37835(12) 0.0226(3) Uani 1 1 d . . .
N2 N 0.91965(18) 0.59232(13) 0.12602(11) 0.0225(3) Uani 1 1 d . . .
C1 C 0.7134(2) 0.39550(15) 0.24987(14) 0.0223(4) Uani 1 1 d . . .
C2 C 0.6553(2) 0.45209(15) 0.31865(14) 0.0224(4) Uani 1 1 d . . .
C3 C 0.6945(2) 0.55954(15) 0.31740(14) 0.0241(4) Uani 1 1 d . . .
H3 H 0.6608 0.6011 0.3607 0.029 Uiso 1 1 calc R . .
C4 C 0.7788(2) 0.60334(15) 0.25559(14) 0.0229(4) Uani 1 1 d . . .
C5 C 0.8379(2) 0.54739(15) 0.18678(14) 0.0220(4) Uani 1 1 d . . .
C6 C 0.8013(2) 0.43997(15) 0.18900(14) 0.0230(4) Uani 1 1 d . . .
H6 H 0.8386 0.3988 0.1474 0.028 Uiso 1 1 calc R . .
C7 C 0.5850(2) 0.24399(15) 0.30207(14) 0.0228(4) Uani 1 1 d . . .
C8 C 0.5333(2) 0.30101(15) 0.36855(14) 0.0230(4) Uani 1 1 d . . .
C9 C 0.4324(2) 0.24890(16) 0.42265(14) 0.0252(4) Uani 1 1 d . . .
H9 H 0.3972 0.2864 0.4685 0.030 Uiso 1 1 calc R . .
C10 C 0.3833(2) 0.14410(16) 0.41037(14) 0.0254(4) Uani 1 1 d . . .
C11 C 0.4393(2) 0.09097(16) 0.34282(15) 0.0276(4) Uani 1 1 d . . .
H11 H 0.4056 0.0189 0.3343 0.033 Uiso 1 1 calc R . .
C12 C 0.5408(2) 0.13758(16) 0.28784(14) 0.0251(4) Uani 1 1 d . . .
C13 C 0.8895(2) 0.75380(16) 0.19751(14) 0.0241(4) Uani 1 1 d . . .
C14 C 0.9474(2) 0.69916(15) 0.13296(14) 0.0232(4) Uani 1 1 d . . .
C15 C 1.0359(2) 0.75517(16) 0.07464(14) 0.0248(4) Uani 1 1 d . . .
H15 H 1.0795 0.7216 0.0305 0.030 Uiso 1 1 calc R . .
C16 C 1.0593(2) 0.85965(16) 0.08183(14) 0.0259(4) Uani 1 1 d . . .
C17 C 0.9993(2) 0.91278(16) 0.14555(15) 0.0285(4) Uani 1 1 d . . .
H17 H 1.0169 0.9846 0.1489 0.034 Uiso 1 1 calc R . .
C18 C 0.9133(3) 0.85814(17) 0.20403(15) 0.0293(5) Uani 1 1 d . . .
H18 H 0.8708 0.8922 0.2484 0.035 Uiso 1 1 calc R . .
C19 C 0.2625(2) 0.08704(17) 0.46273(16) 0.0299(5) Uani 1 1 d . . .
C20 C 0.2382(3) 0.15498(19) 0.54456(17) 0.0362(5) Uani 1 1 d . . .
H20A H 0.3278 0.1763 0.5882 0.054 Uiso 1 1 calc R . .
H20B H 0.1578 0.1171 0.5749 0.054 Uiso 1 1 calc R . .
H20C H 0.2133 0.2151 0.5231 0.054 Uiso 1 1 calc R . .
C21 C 0.1227(3) 0.0537(3) 0.3950(2) 0.0587(9) Uani 1 1 d . . .
H21A H 0.1380 0.0101 0.3426 0.088 Uiso 1 1 calc R . .
H21B H 0.0979 0.1138 0.3734 0.088 Uiso 1 1 calc R . .
H21C H 0.0424 0.0160 0.4255 0.088 Uiso 1 1 calc R . .
C22 C 0.3013(4) -0.0044(2) 0.4998(2) 0.0587(9) Uani 1 1 d . . .
H22A H 0.3177 -0.0497 0.4490 0.088 Uiso 1 1 calc R . .
H22B H 0.2208 -0.0411 0.5307 0.088 Uiso 1 1 calc R . .
H22C H 0.3906 0.0186 0.5436 0.088 Uiso 1 1 calc R . .
C23 C 0.5956(2) 0.07640(16) 0.21310(15) 0.0285(4) Uani 1 1 d . . .
C24 C 0.5467(3) 0.10547(19) 0.11853(15) 0.0341(5) Uani 1 1 d . . .
H24A H 0.4398 0.0916 0.1093 0.051 Uiso 1 1 calc R . .
H24B H 0.5788 0.0653 0.0703 0.051 Uiso 1 1 calc R . .
H24C H 0.5904 0.1780 0.1160 0.051 Uiso 1 1 calc R . .
C25 C 0.7625(3) 0.09658(17) 0.23032(16) 0.0317(5) Uani 1 1 d . . .
H25A H 0.7904 0.0772 0.2906 0.048 Uiso 1 1 calc R . .
H25B H 0.8080 0.1690 0.2287 0.048 Uiso 1 1 calc R . .
H25C H 0.7959 0.0564 0.1827 0.048 Uiso 1 1 calc R . .
C26 C 0.5296(3) -0.03821(17) 0.21183(19) 0.0410(6) Uani 1 1 d . . .
H26A H 0.4226 -0.0535 0.2007 0.061 Uiso 1 1 calc R . .
H26B H 0.5585 -0.0594 0.2711 0.061 Uiso 1 1 calc R . .
H26C H 0.5654 -0.0750 0.1629 0.061 Uiso 1 1 calc R . .
C27 C 0.1805(2) 0.44066(17) 0.43409(15) 0.0284(4) Uani 1 1 d . . .
C28 C 0.1847(3) 0.52131(19) 0.38189(17) 0.0351(5) Uani 1 1 d . . .
H28 H 0.0969 0.5279 0.3495 0.042 Uiso 1 1 calc R . .
C29 C 0.3165(3) 0.59231(17) 0.37676(15) 0.0290(4) Uani 1 1 d . A .
C30 C 0.0300(3) 0.3683(2) 0.44081(17) 0.0349(5) Uani 1 1 d . . .
C31 C 0.3142(2) 0.68205(16) 0.32255(14) 0.0373(5) Uani 1 1 d D . .
C32 C 1.3156(2) 0.57418(16) 0.06066(14) 0.0263(4) Uani 1 1 d . . .
C33 C 1.3239(2) 0.49084(18) 0.10684(16) 0.0312(5) Uani 1 1 d . . .
H33 H 1.4166 0.4859 0.1334 0.037 Uiso 1 1 calc R . .
C34 C 1.1989(2) 0.41451(16) 0.11491(14) 0.0266(4) Uani 1 1 d . B .
C35 C 1.4571(3) 0.65454(18) 0.05168(16) 0.0329(5) Uani 1 1 d . . .
C36 C 1.2175(2) 0.32274(16) 0.16280(14) 0.0338(5) Uani 1 1 d 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
Co1 O4 2.0325(16) . ?
Co1 O4 2.0325(16) 2_666 ?
Co1 O3 2.0505(16) . ?
Co1 O3 2.0505(16) 2_666 ?
Co1 N1 2.3590(18) 2_666 ?
Co1 N1 2.3590(18) . ?
Co2 O5 2.0147(16) 2_765 ?
Co2 O5 2.0147(16) . ?
Co2 O6 2.0229(16) 2_765 ?
Co2 O6 2.0229(16) . ?
Co2 N2 2.4467(18) 2_765 ?
Co2 N2 2.4467(18) . ?
Cl1 C16 1.737(2) . ?
F1 C30 1.331(3) . ?
F2 C30 1.333(3) . ?
F3 C30 1.328(3) . ?
F4 C31 1.342(2) . ?
F5 C31 1.319(2) . ?
F6 C31 1.324(2) . ?
F4' C31 1.326(3) . ?
F5' C31 1.334(3) . ?
F6' C31 1.328(3) . ?
F7 C35 1.334(3) . ?
F8 C35 1.326(3) . ?
F9 C35 1.327(3) . ?
F10 C36 1.318(2) . ?
F11 C36 1.328(2) . ?
F12 C36 1.311(2) . ?
F10' C36 1.332(3) . ?
F11' C36 1.332(3) . ?
F12' C36 1.340(3) . ?
O1 C1 1.352(2) . ?
O1 C7 1.380(2) . ?
O2 C4 1.356(2) . ?
O2 C13 1.370(2) . ?
O3 C27 1.249(3) . ?
O4 C29 1.249(3) . ?
O5 C32 1.256(3) . ?
O6 C34 1.252(3) . ?
N1 C2 1.327(3) . ?
N1 C8 1.402(3) . ?
N2 C5 1.332(3) . ?
N2 C14 1.411(3) . ?
C1 C6 1.363(3) . ?
C1 C2 1.457(3) . ?
C2 C3 1.425(3) . ?
C3 C4 1.352(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.458(3) . ?
C5 C6 1.427(3) . ?
C6 H6 0.9500 . ?
C7 C12 1.401(3) . ?
C7 C8 1.402(3) . ?
C8 C9 1.403(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(3) . ?
C10 C19 1.534(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C23 1.536(3) . ?
C13 C18 1.381(3) . ?
C13 C14 1.398(3) . ?
C14 C15 1.402(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C22 1.521(4) . ?
C19 C21 1.527(4) . ?
C19 C20 1.530(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.533(3) . ?
C23 C26 1.533(3) . ?
C23 C24 1.543(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.394(3) . ?
C27 C30 1.540(3) . ?
C28 C29 1.393(3) . ?
C28 H28 0.9500 . ?
C29 C31 1.526(3) . ?
C32 C33 1.393(3) . ?
C32 C35 1.535(3) . ?
C33 C34 1.394(3) . ?
C33 H33 0.9500 . ?
C34 C36 1.532(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
O4 Co1 O4 180.00(6) . 2_666 ?
O4 Co1 O3 86.48(6) . . ?
O4 Co1 O3 93.52(6) 2_666 . ?
O4 Co1 O3 93.52(7) . 2_666 ?
O4 Co1 O3 86.48(6) 2_666 2_666 ?
O3 Co1 O3 180.000(1) . 2_666 ?
O4 Co1 N1 89.24(6) . 2_666 ?
O4 Co1 N1 90.76(6) 2_666 2_666 ?
O3 Co1 N1 85.61(7) . 2_666 ?
O3 Co1 N1 94.39(7) 2_666 2_666 ?
O4 Co1 N1 90.76(6) . . ?
O4 Co1 N1 89.24(6) 2_666 . ?
O3 Co1 N1 94.39(7) . . ?
O3 Co1 N1 85.61(7) 2_666 . ?
N1 Co1 N1 180.00(6) 2_666 . ?
O5 Co2 O5 180.00(8) 2_765 . ?
O5 Co2 O6 88.30(7) 2_765 2_765 ?
O5 Co2 O6 91.70(7) . 2_765 ?
O5 Co2 O6 91.70(7) 2_765 . ?
O5 Co2 O6 88.30(7) . . ?
O6 Co2 O6 180.00(6) 2_765 . ?
O5 Co2 N2 92.37(6) 2_765 2_765 ?
O5 Co2 N2 87.63(6) . 2_765 ?
O6 Co2 N2 91.18(6) 2_765 2_765 ?
O6 Co2 N2 88.82(6) . 2_765 ?
O5 Co2 N2 87.63(6) 2_765 . ?
O5 Co2 N2 92.37(6) . . ?
O6 Co2 N2 88.82(6) 2_765 . ?
O6 Co2 N2 91.18(6) . . ?
N2 Co2 N2 180.0 2_765 . ?
C1 O1 C7 119.42(16) . . ?
C4 O2 C13 118.20(16) . . ?
C27 O3 Co1 127.57(14) . . ?
C29 O4 Co1 128.19(15) . . ?
C32 O5 Co2 126.27(14) . . ?
C34 O6 Co2 126.17(14) . . ?
C2 N1 C8 116.48(17) . . ?
C2 N1 Co1 122.75(13) . . ?
C8 N1 Co1 120.70(13) . . ?
C5 N2 C14 115.48(17) . . ?
C5 N2 Co2 123.91(13) . . ?
C14 N2 Co2 120.35(13) . . ?
O1 C1 C6 117.29(18) . . ?
O1 C1 C2 118.96(17) . . ?
C6 C1 C2 123.74(19) . . ?
N1 C2 C3 122.06(18) . . ?
N1 C2 C1 122.88(18) . . ?
C3 C2 C1 115.06(18) . . ?
C4 C3 C2 121.12(19) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 O2 115.92(18) . . ?
C3 C4 C5 124.20(19) . . ?
O2 C4 C5 119.87(18) . . ?
N2 C5 C6 122.14(18) . . ?
N2 C5 C4 123.03(18) . . ?
C6 C5 C4 114.82(18) . . ?
C1 C6 C5 121.01(19) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 C12 117.46(17) . . ?
O1 C7 C8 119.74(18) . . ?
C12 C7 C8 122.78(18) . . ?
N1 C8 C7 122.10(18) . . ?
N1 C8 C9 119.41(18) . . ?
C7 C8 C9 118.36(19) . . ?
C10 C9 C8 121.18(19) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 117.93(19) . . ?
C9 C10 C19 121.56(19) . . ?
C11 C10 C19 120.33(19) . . ?
C12 C11 C10 123.9(2) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C11 C12 C7 115.85(19) . . ?
C11 C12 C23 121.97(19) . . ?
C7 C12 C23 122.12(18) . . ?
O2 C13 C18 115.91(18) . . ?
O2 C13 C14 121.18(18) . . ?
C18 C13 C14 122.90(19) . . ?
C13 C14 C15 117.10(19) . . ?
C13 C14 N2 122.20(18) . . ?
C15 C14 N2 120.70(18) . . ?
C16 C15 C14 119.51(19) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 122.73(19) . . ?
C15 C16 Cl1 118.83(16) . . ?
C17 C16 Cl1 118.44(17) . . ?
C18 C17 C16 118.1(2) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C13 C18 C17 119.7(2) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C22 C19 C21 110.8(3) . . ?
C22 C19 C20 107.3(2) . . ?
C21 C19 C20 109.4(2) . . ?
C22 C19 C10 111.11(19) . . ?
C21 C19 C10 106.67(19) . . ?
C20 C19 C10 111.66(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C26 107.6(2) . . ?
C25 C23 C12 110.29(18) . . ?
C26 C23 C12 111.48(18) . . ?
C25 C23 C24 111.24(18) . . ?
C26 C23 C24 107.2(2) . . ?
C12 C23 C24 108.94(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 128.2(2) . . ?
O3 C27 C30 113.9(2) . . ?
C28 C27 C30 117.9(2) . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
O4 C29 C28 128.3(2) . . ?
O4 C29 C31 113.03(19) . . ?
C28 C29 C31 118.6(2) . . ?
F3 C30 F1 106.5(2) . . ?
F3 C30 F2 108.4(2) . . ?
F1 C30 F2 107.2(2) . . ?
F3 C30 C27 110.8(2) . . ?
F1 C30 C27 111.02(19) . . ?
F2 C30 C27 112.6(2) . . ?
F5 C31 F6 108.8(2) . . ?
F5 C31 F4' 109.5(7) . . ?
F6 C31 F4' 93.5(6) . . ?
F5 C31 F6' 97.4(7) . . ?
F6 C31 F6' 15.0(7) . . ?
F4' C31 F6' 107.0(3) . . ?
F5 C31 F5' 8.8(7) . . ?
F6 C31 F5' 117.5(8) . . ?
F4' C31 F5' 106.3(3) . . ?
F6' C31 F5' 106.2(3) . . ?
F5 C31 F4 106.1(2) . . ?
F6 C31 F4 105.7(2) . . ?
F4' C31 F4 12.2(6) . . ?
F6' C31 F4 119.2(6) . . ?
F5' C31 F4 101.2(7) . . ?
F5 C31 C29 111.7(3) . . ?
F6 C31 C29 114.2(3) . . ?
F4' C31 C29 117.6(6) . . ?
F6' C31 C29 111.7(6) . . ?
F5' C31 C29 107.5(6) . . ?
F4 C31 C29 109.9(2) . . ?
O5 C32 C33 128.2(2) . . ?
O5 C32 C35 112.64(19) . . ?
C33 C32 C35 119.1(2) . . ?
C32 C33 C34 121.3(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
O6 C34 C33 128.0(2) . . ?
O6 C34 C36 113.68(18) . . ?
C33 C34 C36 118.32(19) . . ?
F8 C35 F9 108.8(2) . . ?
F8 C35 F7 106.5(2) . . ?
F9 C35 F7 106.9(2) . . ?
F8 C35 C32 111.01(19) . . ?
F9 C35 C32 113.23(19) . . ?
F7 C35 C32 110.11(19) . . ?
F12 C36 F10 109.2(2) . . ?
F12 C36 F11 107.3(2) . . ?
F10 C36 F11 106.41(19) . . ?
F12 C36 F10' 131.5(5) . . ?
F10 C36 F10' 43.3(6) . . ?
F11 C36 F10' 64.6(6) . . ?
F12 C36 F11' 58.1(6) . . ?
F10 C36 F11' 131.3(5) . . ?
F11 C36 F11' 50.5(6) . . ?
F10' C36 F11' 106.1(3) . . ?
F12 C36 F12' 50.3(6) . . ?
F10 C36 F12' 65.3(6) . . ?
F11 C36 F12' 142.3(5) . . ?
F10' C36 F12' 105.3(3) . . ?
F11' C36 F12' 105.4(3) . . ?
F12 C36 C34 111.43(18) . . ?
F10 C36 C34 112.83(18) . . ?
F11 C36 C34 109.42(18) . . ?
F10' C36 C34 116.3(5) . . ?
F11' C36 C34 115.4(5) . . ?
F12' C36 C34 107.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Co1 O3 C27 -7.55(17) . . . . ?
O4 Co1 O3 C27 172.45(17) 2_666 . . . ?
O3 Co1 O3 C27 29(49) 2_666 . . . ?
N1 Co1 O3 C27 81.96(18) 2_666 . . . ?
N1 Co1 O3 C27 -98.04(18) . . . . ?
O4 Co1 O4 C29 67(100) 2_666 . . . ?
O3 Co1 O4 C29 5.65(18) . . . . ?
O3 Co1 O4 C29 -174.35(18) 2_666 . . . ?
N1 Co1 O4 C29 -80.00(18) 2_666 . . . ?
N1 Co1 O4 C29 100.00(18) . . . . ?
O5 Co2 O5 C32 63(100) 2_765 . . . ?
O6 Co2 O5 C32 -167.89(17) 2_765 . . . ?
O6 Co2 O5 C32 12.11(17) . . . . ?
N2 Co2 O5 C32 -76.78(17) 2_765 . . . ?
N2 Co2 O5 C32 103.22(17) . . . . ?
O5 Co2 O6 C34 166.50(17) 2_765 . . . ?
O5 Co2 O6 C34 -13.50(17) . . . . ?
O6 Co2 O6 C34 81(100) 2_765 . . . ?
N2 Co2 O6 C34 74.16(17) 2_765 . . . ?
N2 Co2 O6 C34 -105.84(17) . . . . ?
O4 Co1 N1 C2 47.20(16) . . . . ?
O4 Co1 N1 C2 -132.80(16) 2_666 . . . ?
O3 Co1 N1 C2 133.73(16) . . . . ?
O3 Co1 N1 C2 -46.27(16) 2_666 . . . ?
N1 Co1 N1 C2 -155(100) 2_666 . . . ?
O4 Co1 N1 C8 -135.90(15) . . . . ?
O4 Co1 N1 C8 44.10(15) 2_666 . . . ?
O3 Co1 N1 C8 -49.38(15) . . . . ?
O3 Co1 N1 C8 130.62(15) 2_666 . . . ?
N1 Co1 N1 C8 21(100) 2_666 . . . ?
O5 Co2 N2 C5 43.29(16) 2_765 . . . ?
O5 Co2 N2 C5 -136.71(16) . . . . ?
O6 Co2 N2 C5 131.64(16) 2_765 . . . ?
O6 Co2 N2 C5 -48.36(16) . . . . ?
N2 Co2 N2 C5 -59(100) 2_765 . . . ?
O5 Co2 N2 C14 -130.69(15) 2_765 . . . ?
O5 Co2 N2 C14 49.31(15) . . . . ?
O6 Co2 N2 C14 -42.35(15) 2_765 . . . ?
O6 Co2 N2 C14 137.65(15) . . . . ?
N2 Co2 N2 C14 127(100) 2_765 . . . ?
C7 O1 C1 C6 -175.48(18) . . . . ?
C7 O1 C1 C2 5.6(3) . . . . ?
C8 N1 C2 C3 175.92(18) . . . . ?
Co1 N1 C2 C3 -7.1(3) . . . . ?
C8 N1 C2 C1 -4.1(3) . . . . ?
Co1 N1 C2 C1 172.90(15) . . . . ?
O1 C1 C2 N1 0.0(3) . . . . ?
C6 C1 C2 N1 -178.83(19) . . . . ?
O1 C1 C2 C3 179.93(17) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
N1 C2 C3 C4 -179.58(19) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 O2 178.19(18) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C13 O2 C4 C3 -179.48(18) . . . . ?
C13 O2 C4 C5 -0.5(3) . . . . ?
C14 N2 C5 C6 -179.51(18) . . . . ?
Co2 N2 C5 C6 6.2(3) . . . . ?
C14 N2 C5 C4 0.7(3) . . . . ?
Co2 N2 C5 C4 -173.55(14) . . . . ?
C3 C4 C5 N2 179.3(2) . . . . ?
O2 C4 C5 N2 0.4(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
O2 C4 C5 C6 -179.36(17) . . . . ?
O1 C1 C6 C5 178.75(18) . . . . ?
C2 C1 C6 C5 -2.4(3) . . . . ?
N2 C5 C6 C1 -177.80(19) . . . . ?
C4 C5 C6 C1 2.0(3) . . . . ?
C1 O1 C7 C12 171.96(18) . . . . ?
C1 O1 C7 C8 -6.9(3) . . . . ?
C2 N1 C8 C7 2.9(3) . . . . ?
Co1 N1 C8 C7 -174.22(15) . . . . ?
C2 N1 C8 C9 -172.96(19) . . . . ?
Co1 N1 C8 C9 10.0(3) . . . . ?
O1 C7 C8 N1 2.6(3) . . . . ?
C12 C7 C8 N1 -176.17(19) . . . . ?
O1 C7 C8 C9 178.46(18) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
N1 C8 C9 C10 175.18(19) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C8 C9 C10 C19 -174.1(2) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C19 C10 C11 C12 175.2(2) . . . . ?
C10 C11 C12 C7 -1.0(3) . . . . ?
C10 C11 C12 C23 -178.3(2) . . . . ?
O1 C7 C12 C11 -177.62(18) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
O1 C7 C12 C23 -0.4(3) . . . . ?
C8 C7 C12 C23 178.4(2) . . . . ?
C4 O2 C13 C18 179.93(19) . . . . ?
C4 O2 C13 C14 -0.6(3) . . . . ?
O2 C13 C14 C15 -177.96(19) . . . . ?
C18 C13 C14 C15 1.5(3) . . . . ?
O2 C13 C14 N2 1.8(3) . . . . ?
C18 C13 C14 N2 -178.7(2) . . . . ?
C5 N2 C14 C13 -1.8(3) . . . . ?
Co2 N2 C14 C13 172.65(15) . . . . ?
C5 N2 C14 C15 177.98(18) . . . . ?
Co2 N2 C14 C15 -7.5(3) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
N2 C14 C15 C16 178.86(19) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C14 C15 C16 Cl1 -178.85(16) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
Cl1 C16 C17 C18 179.59(17) . . . . ?
O2 C13 C18 C17 178.7(2) . . . . ?
C14 C13 C18 C17 -0.8(3) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C9 C10 C19 C22 -135.6(2) . . . . ?
C11 C10 C19 C22 49.5(3) . . . . ?
C9 C10 C19 C21 103.6(3) . . . . ?
C11 C10 C19 C21 -71.3(3) . . . . ?
C9 C10 C19 C20 -15.8(3) . . . . ?
C11 C10 C19 C20 169.2(2) . . . . ?
C11 C12 C23 C25 -122.0(2) . . . . ?
C7 C12 C23 C25 60.9(3) . . . . ?
C11 C12 C23 C26 -2.5(3) . . . . ?
C7 C12 C23 C26 -179.6(2) . . . . ?
C11 C12 C23 C24 115.6(2) . . . . ?
C7 C12 C23 C24 -61.5(3) . . . . ?
Co1 O3 C27 C28 8.2(3) . . . . ?
Co1 O3 C27 C30 -172.34(14) . . . . ?
O3 C27 C28 C29 -3.7(4) . . . . ?
C30 C27 C28 C29 176.8(2) . . . . ?
Co1 O4 C29 C28 -4.1(3) . . . . ?
Co1 O4 C29 C31 174.45(12) . . . . ?
C27 C28 C29 O4 1.5(4) . . . . ?
C27 C28 C29 C31 -177.0(2) . . . . ?
O3 C27 C30 F3 -77.9(3) . . . . ?
C28 C27 C30 F3 101.6(3) . . . . ?
O3 C27 C30 F1 40.3(3) . . . . ?
C28 C27 C30 F1 -140.2(2) . . . . ?
O3 C27 C30 F2 160.5(2) . . . . ?
C28 C27 C30 F2 -19.9(3) . . . . ?
O4 C29 C31 F5 -77.0(3) . . . . ?
C28 C29 C31 F5 101.7(3) . . . . ?
O4 C29 C31 F6 159.0(3) . . . . ?
C28 C29 C31 F6 -22.3(4) . . . . ?
O4 C29 C31 F4' 50.9(6) . . . . ?
C28 C29 C31 F4' -130.4(6) . . . . ?
O4 C29 C31 F6' 175.1(6) . . . . ?
C28 C29 C31 F6' -6.2(6) . . . . ?
O4 C29 C31 F5' -68.8(6) . . . . ?
C28 C29 C31 F5' 109.9(6) . . . . ?
O4 C29 C31 F4 40.5(3) . . . . ?
C28 C29 C31 F4 -140.8(3) . . . . ?
Co2 O5 C32 C33 -8.3(3) . . . . ?
Co2 O5 C32 C35 170.36(13) . . . . ?
O5 C32 C33 C34 0.2(4) . . . . ?
C35 C32 C33 C34 -178.4(2) . . . . ?
Co2 O6 C34 C33 11.2(3) . . . . ?
Co2 O6 C34 C36 -167.83(13) . . . . ?
C32 C33 C34 O6 -1.8(4) . . . . ?
C32 C33 C34 C36 177.19(19) . . . . ?
O5 C32 C35 F8 55.4(3) . . . . ?
C33 C32 C35 F8 -125.8(2) . . . . ?
O5 C32 C35 F9 178.1(2) . . . . ?
C33 C32 C35 F9 -3.1(3) . . . . ?
O5 C32 C35 F7 -62.3(3) . . . . ?
C33 C32 C35 F7 116.4(2) . . . . ?
O6 C34 C36 F12 -41.7(3) . . . . ?
C33 C34 C36 F12 139.1(2) . . . . ?
O6 C34 C36 F10 -165.0(2) . . . . ?
C33 C34 C36 F10 15.8(3) . . . . ?
O6 C34 C36 F11 76.7(2) . . . . ?
C33 C34 C36 F11 -102.4(2) . . . . ?
O6 C34 C36 F10' 147.3(7) . . . . ?
C33 C34 C36 F10' -31.8(7) . . . . ?
O6 C34 C36 F11' 22.1(7) . . . . ?
C33 C34 C36 F11' -157.1(7) . . . . ?
O6 C34 C36 F12' -95.1(7) . . . . ?
C33 C34 C36 F12' 85.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        30.78
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.067
