# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1a_100
_database_code_depnum_ccdc_archive 'CCDC 2204050'
loop_
_audit_author_name
_audit_author_address
'Denis Korchagin'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H42 Co N4 O2'
_chemical_formula_weight         597.64

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

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

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

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

_cell_length_a                   13.4993(4)
_cell_length_b                   15.0232(4)
_cell_length_c                   15.4663(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.154(2)
_cell_angle_gamma                90
_cell_volume                     3136.60(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    13020
_cell_measurement_theta_min      3.3120
_cell_measurement_theta_max      31.1410

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_min  0.75588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            42644
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.963
_diffrn_reflns_theta_max         29.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8607
_reflns_number_gt                6753
_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       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+5.0206P] 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         8607
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1472
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.63358(3) 0.26878(2) 0.81078(2) 0.02383(10) Uani 1 1 d . . . . .
O1 O 0.65510(13) 0.17399(12) 0.89650(12) 0.0260(4) Uani 1 1 d . . . . .
O2 O 0.77302(14) 0.24292(12) 0.77770(11) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.68432(16) 0.39833(15) 0.87632(14) 0.0244(5) Uani 1 1 d . . . . .
N1 N 0.60945(15) 0.37261(13) 0.71525(13) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.55561(17) 0.19599(15) 0.69656(15) 0.0261(5) Uani 1 1 d . . . . .
N4 N 0.48677(17) 0.30139(15) 0.84292(14) 0.0250(5) Uani 1 1 d . . . . .
C1 C 0.75011(18) 0.14907(16) 0.89890(15) 0.0194(5) Uani 1 1 d . . . . .
C2 C 0.71852(19) 0.04238(17) 1.02539(17) 0.0232(5) Uani 1 1 d . . . . .
C3 C 0.88882(17) 0.06778(15) 0.95626(15) 0.0166(4) Uani 1 1 d . . . . .
H3A H 0.915301 0.027776 0.995973 0.020 Uiso 1 1 calc R U . . .
C4 C 0.78730(18) 0.08729(15) 0.95949(15) 0.0176(4) Uani 1 1 d . . . . .
C5 C 0.95114(17) 0.10658(15) 0.89530(15) 0.0173(4) Uani 1 1 d . . . . .
H5A H 1.018057 0.091865 0.895690 0.021 Uiso 1 1 calc R U . . .
C6 C 0.91610(18) 0.16712(15) 0.83338(15) 0.0178(4) Uani 1 1 d . . . . .
C7 C 0.98548(19) 0.21347(16) 0.76892(17) 0.0223(5) Uani 1 1 d . . . . .
C8 C 0.81453(18) 0.18800(15) 0.83454(15) 0.0182(5) Uani 1 1 d . . . . .
C9 C 0.44502(19) 0.36272(16) 0.79154(17) 0.0225(5) Uani 1 1 d . . . . .
C10 C 0.7468(2) 0.54307(19) 0.84035(19) 0.0314(6) Uani 1 1 d . . . . .
H10A H 0.760989 0.585463 0.798358 0.038 Uiso 1 1 calc R U . . .
C11 C 0.77383(19) -0.02274(17) 1.08389(17) 0.0233(5) Uani 1 1 d . . . . .
H11A H 0.805741 -0.067182 1.049129 0.035 Uiso 1 1 calc R U . . .
H11B H 0.822752 0.008875 1.116959 0.035 Uiso 1 1 calc R U . . .
H11C H 0.727773 -0.050887 1.122379 0.035 Uiso 1 1 calc R U . . .
C12 C 0.69299(19) 0.43643(17) 0.72469(16) 0.0220(5) Uani 1 1 d . . . . .
H12A H 0.679116 0.489668 0.691304 0.026 Uiso 1 1 calc R U . . .
H12B H 0.753125 0.409794 0.702261 0.026 Uiso 1 1 calc R U . . .
C13 C 1.0925(2) 0.18014(19) 0.77621(19) 0.0289(6) Uani 1 1 d . . . . .
H13A H 1.115809 0.188359 0.834363 0.043 Uiso 1 1 calc R U . . .
H13B H 1.094965 0.118062 0.761647 0.043 Uiso 1 1 calc R U . . .
H13C H 1.133756 0.213117 0.737192 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3448(2) 0.38002(19) 0.7949(2) 0.0320(6) Uani 1 1 d . . . . .
H14A H 0.316316 0.422580 0.758925 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5512(2) 0.24755(17) 0.62567(18) 0.0270(6) Uani 1 1 d . . . . .
C16 C 0.70796(19) 0.46095(17) 0.81784(16) 0.0223(5) Uani 1 1 d . . . . .
C17 C 0.9859(2) 0.31424(17) 0.7893(2) 0.0304(6) Uani 1 1 d . . . . .
H17A H 0.919578 0.337039 0.785256 0.046 Uiso 1 1 calc R U . . .
H17B H 1.010817 0.323594 0.846802 0.046 Uiso 1 1 calc R U . . .
H17C H 1.027416 0.344634 0.748625 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6994(2) 0.4158(2) 0.96063(19) 0.0334(6) Uani 1 1 d . . . . .
C19 C 0.4301(2) 0.25625(19) 0.89950(19) 0.0310(6) Uani 1 1 d . . . . .
H19A H 0.459958 0.214086 0.935073 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7400(3) 0.4967(2) 0.9870(2) 0.0400(7) Uani 1 1 d . . . . .
H20A H 0.751098 0.507531 1.045453 0.048 Uiso 1 1 calc R U . . .
C21 C 0.9517(2) 0.1990(2) 0.67525(18) 0.0316(6) Uani 1 1 d . . . . .
H21A H 0.884713 0.219292 0.668627 0.047 Uiso 1 1 calc R U . . .
H21B H 0.994068 0.231815 0.637010 0.047 Uiso 1 1 calc R U . . .
H21C H 0.955277 0.136760 0.661465 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6377(2) -0.0120(2) 0.9780(2) 0.0352(7) Uani 1 1 d . . . . .
H22A H 0.668451 -0.055564 0.941502 0.053 Uiso 1 1 calc R U . . .
H22B H 0.596551 -0.041362 1.019726 0.053 Uiso 1 1 calc R U . . .
H22C H 0.597882 0.027283 0.943396 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5129(3) 0.0601(2) 0.7734(2) 0.0427(8) Uani 1 1 d . . . . .
H23A H 0.476204 0.006251 0.763719 0.064 Uiso 1 1 calc R U . . .
H23B H 0.580746 0.045735 0.785809 0.064 Uiso 1 1 calc R U . . .
H23C H 0.484919 0.091633 0.821513 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6691(3) 0.1116(2) 1.0833(2) 0.0411(8) Uani 1 1 d . . . . .
H24A H 0.633657 0.153585 1.048190 0.062 Uiso 1 1 calc R U . . .
H24B H 0.623849 0.082438 1.121819 0.062 Uiso 1 1 calc R U . . .
H24C H 0.718829 0.142200 1.116400 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4987(3) 0.2245(2) 0.5521(2) 0.0385(7) Uani 1 1 d . . . . .
H25A H 0.495485 0.262955 0.505012 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6128(2) 0.33120(17) 0.62895(17) 0.0270(6) Uani 1 1 d . . . . .
H26A H 0.680852 0.316985 0.614597 0.032 Uiso 1 1 calc R U . . .
H26B H 0.588257 0.373126 0.586262 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4565(3) 0.0890(2) 0.6220(2) 0.0456(8) Uani 1 1 d . . . . .
H27A H 0.425624 0.033700 0.621647 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6722(3) 0.3458(3) 1.0237(2) 0.0548(10) Uani 1 1 d . . . . .
H28A H 0.686451 0.366359 1.081241 0.082 Uiso 1 1 calc R U . . .
H28B H 0.602809 0.332899 1.018692 0.082 Uiso 1 1 calc R U . . .
H28C H 0.709810 0.292940 1.012213 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4509(3) 0.1429(2) 0.5500(2) 0.0487(9) Uani 1 1 d . . . . .
H29A H 0.415829 0.124872 0.501141 0.058 Uiso 1 1 calc R U . . .
C30 C 0.3306(2) 0.2701(2) 0.9066(2) 0.0383(7) Uani 1 1 d . . . . .
H30A H 0.293136 0.238218 0.946330 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5079(2) 0.11680(19) 0.6949(2) 0.0333(6) Uani 1 1 d . . . . .
C32 C 0.2868(2) 0.3323(2) 0.8535(2) 0.0416(8) Uani 1 1 d . . . . .
H32A H 0.218992 0.342533 0.856620 0.050 Uiso 1 1 calc R U . . .
C33 C 0.51314(19) 0.41564(17) 0.73237(19) 0.0267(6) Uani 1 1 d . . . . .
H33A H 0.479484 0.425339 0.677683 0.032 Uiso 1 1 calc R U . . .
H33B H 0.525139 0.473479 0.758235 0.032 Uiso 1 1 calc R U . . .
C34 C 0.7638(3) 0.5604(2) 0.9268(2) 0.0399(7) Uani 1 1 d . . . . .
H34A H 0.791089 0.614393 0.943982 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9667(17) . ?
Co1 O2 1.9902(18) . ?
Co1 N4 2.102(2) . ?
Co1 N1 2.172(2) . ?
Co1 N2 2.298(2) . ?
Co1 N3 2.327(2) . ?
O1 C1 1.337(3) . ?
O2 C8 1.328(3) . ?
N2 C16 1.344(3) . ?
N2 C18 1.345(4) . ?
N1 C26 1.473(3) . ?
N1 C33 1.476(3) . ?
N1 C12 1.487(3) . ?
N3 C15 1.344(3) . ?
N3 C31 1.353(4) . ?
N4 C9 1.340(3) . ?
N4 C19 1.347(3) . ?
C1 C4 1.410(3) . ?
C1 C8 1.447(3) . ?
C2 C24 1.527(4) . ?
C2 C11 1.526(3) . ?
C2 C4 1.537(3) . ?
C2 C22 1.546(4) . ?
C3 C5 1.393(3) . ?
C3 C4 1.403(3) . ?
C3 H3A 0.9300 . ?
C5 C6 1.402(3) . ?
C5 H5A 0.9300 . ?
C6 C8 1.407(3) . ?
C6 C7 1.537(3) . ?
C7 C13 1.533(4) . ?
C7 C21 1.533(4) . ?
C7 C17 1.546(4) . ?
C9 C14 1.379(4) . ?
C9 C33 1.523(4) . ?
C10 C34 1.380(4) . ?
C10 C16 1.385(4) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C16 1.500(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C32 1.396(4) . ?
C14 H14A 0.9300 . ?
C15 C25 1.384(4) . ?
C15 C26 1.507(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.393(4) . ?
C18 C28 1.481(4) . ?
C19 C30 1.365(4) . ?
C19 H19A 0.9300 . ?
C20 C34 1.374(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C31 1.485(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C29 1.386(4) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C29 1.378(5) . ?
C27 C31 1.387(5) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9300 . ?
C30 C32 1.376(5) . ?
C30 H30A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 83.91(7) . . ?
O1 Co1 N4 98.45(8) . . ?
O2 Co1 N4 177.52(8) . . ?
O1 Co1 N1 179.50(9) . . ?
O2 Co1 N1 96.06(7) . . ?
N4 Co1 N1 81.59(8) . . ?
O1 Co1 N2 105.81(8) . . ?
O2 Co1 N2 89.87(8) . . ?
N4 Co1 N2 88.76(8) . . ?
N1 Co1 N2 74.68(8) . . ?
O1 Co1 N3 103.72(8) . . ?
O2 Co1 N3 98.01(8) . . ?
N4 Co1 N3 82.20(9) . . ?
N1 Co1 N3 75.79(8) . . ?
N2 Co1 N3 150.07(8) . . ?
C1 O1 Co1 111.20(15) . . ?
C8 O2 Co1 110.41(15) . . ?
C16 N2 C18 118.7(2) . . ?
C16 N2 Co1 111.52(17) . . ?
C18 N2 Co1 129.59(19) . . ?
C26 N1 C33 112.1(2) . . ?
C26 N1 C12 109.6(2) . . ?
C33 N1 C12 111.6(2) . . ?
C26 N1 Co1 107.94(15) . . ?
C33 N1 Co1 108.85(15) . . ?
C12 N1 Co1 106.49(14) . . ?
C15 N3 C31 118.1(2) . . ?
C15 N3 Co1 111.56(17) . . ?
C31 N3 Co1 129.93(19) . . ?
C9 N4 C19 119.5(3) . . ?
C9 N4 Co1 114.53(18) . . ?
C19 N4 Co1 125.0(2) . . ?
O1 C1 C4 122.9(2) . . ?
O1 C1 C8 116.5(2) . . ?
C4 C1 C8 120.6(2) . . ?
C24 C2 C11 107.6(2) . . ?
C24 C2 C4 110.9(2) . . ?
C11 C2 C4 112.3(2) . . ?
C24 C2 C22 109.2(3) . . ?
C11 C2 C22 106.6(2) . . ?
C4 C2 C22 110.1(2) . . ?
C5 C3 C4 121.9(2) . . ?
C5 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 C1 117.4(2) . . ?
C3 C4 C2 121.6(2) . . ?
C1 C4 C2 121.0(2) . . ?
C3 C5 C6 122.0(2) . . ?
C3 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C8 117.6(2) . . ?
C5 C6 C7 122.1(2) . . ?
C8 C6 C7 120.2(2) . . ?
C13 C7 C21 107.5(2) . . ?
C13 C7 C6 112.3(2) . . ?
C21 C7 C6 111.6(2) . . ?
C13 C7 C17 107.6(2) . . ?
C21 C7 C17 109.4(2) . . ?
C6 C7 C17 108.2(2) . . ?
O2 C8 C6 122.6(2) . . ?
O2 C8 C1 116.9(2) . . ?
C6 C8 C1 120.4(2) . . ?
N4 C9 C14 121.2(3) . . ?
N4 C9 C33 117.5(2) . . ?
C14 C9 C33 121.2(2) . . ?
C34 C10 C16 118.2(3) . . ?
C34 C10 H10A 120.9 . . ?
C16 C10 H10A 120.9 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C16 110.7(2) . . ?
N1 C12 H12A 109.5 . . ?
C16 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C16 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 C32 118.6(3) . . ?
C9 C14 H14A 120.7 . . ?
C32 C14 H14A 120.7 . . ?
N3 C15 C25 123.3(3) . . ?
N3 C15 C26 115.5(2) . . ?
C25 C15 C26 121.2(2) . . ?
N2 C16 C10 123.0(2) . . ?
N2 C16 C12 116.3(2) . . ?
C10 C16 C12 120.7(2) . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C20 120.8(3) . . ?
N2 C18 C28 117.6(3) . . ?
C20 C18 C28 121.6(3) . . ?
N4 C19 C30 122.4(3) . . ?
N4 C19 H19A 118.8 . . ?
C30 C19 H19A 118.8 . . ?
C34 C20 C18 120.0(3) . . ?
C34 C20 H20A 120.0 . . ?
C18 C20 H20A 120.0 . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C23 H23A 109.5 . . ?
C31 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C31 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C24 H24A 109.5 . . ?
C2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C25 C15 118.6(3) . . ?
C29 C25 H25A 120.7 . . ?
C15 C25 H25A 120.7 . . ?
N1 C26 C15 111.4(2) . . ?
N1 C26 H26A 109.4 . . ?
C15 C26 H26A 109.4 . . ?
N1 C26 H26B 109.4 . . ?
C15 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C29 C27 C31 120.5(3) . . ?
C29 C27 H27A 119.8 . . ?
C31 C27 H27A 119.8 . . ?
C18 C28 H28A 109.5 . . ?
C18 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C18 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 C25 118.4(3) . . ?
C27 C29 H29A 120.8 . . ?
C25 C29 H29A 120.8 . . ?
C19 C30 C32 118.5(3) . . ?
C19 C30 H30A 120.8 . . ?
C32 C30 H30A 120.8 . . ?
N3 C31 C27 121.1(3) . . ?
N3 C31 C23 117.9(3) . . ?
C27 C31 C23 120.9(3) . . ?
C30 C32 C14 119.7(3) . . ?
C30 C32 H32A 120.1 . . ?
C14 C32 H32A 120.1 . . ?
N1 C33 C9 114.4(2) . . ?
N1 C33 H33A 108.7 . . ?
C9 C33 H33A 108.7 . . ?
N1 C33 H33B 108.7 . . ?
C9 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C20 C34 C10 119.1(3) . . ?
C20 C34 H34A 120.4 . . ?
C10 C34 H34A 120.4 . . ?

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
Co1 O1 C1 C4 174.78(19) . . . . ?
Co1 O1 C1 C8 -6.1(3) . . . . ?
C5 C3 C4 C1 -0.8(3) . . . . ?
C5 C3 C4 C2 178.4(2) . . . . ?
O1 C1 C4 C3 -178.9(2) . . . . ?
C8 C1 C4 C3 2.0(3) . . . . ?
O1 C1 C4 C2 1.9(4) . . . . ?
C8 C1 C4 C2 -177.2(2) . . . . ?
C24 C2 C4 C3 120.6(3) . . . . ?
C11 C2 C4 C3 0.2(3) . . . . ?
C22 C2 C4 C3 -118.4(3) . . . . ?
C24 C2 C4 C1 -60.3(3) . . . . ?
C11 C2 C4 C1 179.3(2) . . . . ?
C22 C2 C4 C1 60.7(3) . . . . ?
C4 C3 C5 C6 -0.3(4) . . . . ?
C3 C5 C6 C8 0.0(3) . . . . ?
C3 C5 C6 C7 177.0(2) . . . . ?
C5 C6 C7 C13 4.6(3) . . . . ?
C8 C6 C7 C13 -178.6(2) . . . . ?
C5 C6 C7 C21 125.4(3) . . . . ?
C8 C6 C7 C21 -57.7(3) . . . . ?
C5 C6 C7 C17 -114.1(3) . . . . ?
C8 C6 C7 C17 62.8(3) . . . . ?
Co1 O2 C8 C6 -171.89(19) . . . . ?
Co1 O2 C8 C1 8.5(3) . . . . ?
C5 C6 C8 O2 -178.5(2) . . . . ?
C7 C6 C8 O2 4.5(4) . . . . ?
C5 C6 C8 C1 1.2(3) . . . . ?
C7 C6 C8 C1 -175.8(2) . . . . ?
O1 C1 C8 O2 -1.7(3) . . . . ?
C4 C1 C8 O2 177.4(2) . . . . ?
O1 C1 C8 C6 178.6(2) . . . . ?
C4 C1 C8 C6 -2.2(4) . . . . ?
C19 N4 C9 C14 -0.6(4) . . . . ?
Co1 N4 C9 C14 168.9(2) . . . . ?
C19 N4 C9 C33 176.6(2) . . . . ?
Co1 N4 C9 C33 -14.0(3) . . . . ?
C26 N1 C12 C16 -164.9(2) . . . . ?
C33 N1 C12 C16 70.3(3) . . . . ?
Co1 N1 C12 C16 -48.3(2) . . . . ?
N4 C9 C14 C32 0.2(4) . . . . ?
C33 C9 C14 C32 -176.9(3) . . . . ?
C31 N3 C15 C25 1.4(4) . . . . ?
Co1 N3 C15 C25 -172.2(3) . . . . ?
C31 N3 C15 C26 -175.1(3) . . . . ?
Co1 N3 C15 C26 11.2(3) . . . . ?
C18 N2 C16 C10 -0.3(4) . . . . ?
Co1 N2 C16 C10 -175.7(2) . . . . ?
C18 N2 C16 C12 177.9(2) . . . . ?
Co1 N2 C16 C12 2.5(3) . . . . ?
C34 C10 C16 N2 1.4(4) . . . . ?
C34 C10 C16 C12 -176.7(3) . . . . ?
N1 C12 C16 N2 30.5(3) . . . . ?
N1 C12 C16 C10 -151.3(2) . . . . ?
C16 N2 C18 C20 -1.0(4) . . . . ?
Co1 N2 C18 C20 173.5(2) . . . . ?
C16 N2 C18 C28 179.7(3) . . . . ?
Co1 N2 C18 C28 -5.9(4) . . . . ?
C9 N4 C19 C30 0.4(4) . . . . ?
Co1 N4 C19 C30 -167.9(2) . . . . ?
N2 C18 C20 C34 1.1(5) . . . . ?
C28 C18 C20 C34 -179.6(4) . . . . ?
N3 C15 C25 C29 -2.3(5) . . . . ?
C26 C15 C25 C29 174.1(3) . . . . ?
C33 N1 C26 C15 -73.0(3) . . . . ?
C12 N1 C26 C15 162.4(2) . . . . ?
Co1 N1 C26 C15 46.8(2) . . . . ?
N3 C15 C26 N1 -39.2(3) . . . . ?
C25 C15 C26 N1 144.1(3) . . . . ?
C31 C27 C29 C25 0.8(6) . . . . ?
C15 C25 C29 C27 1.1(6) . . . . ?
N4 C19 C30 C32 0.3(5) . . . . ?
C15 N3 C31 C27 0.6(4) . . . . ?
Co1 N3 C31 C27 172.8(2) . . . . ?
C15 N3 C31 C23 -179.9(3) . . . . ?
Co1 N3 C31 C23 -7.7(4) . . . . ?
C29 C27 C31 N3 -1.7(6) . . . . ?
C29 C27 C31 C23 178.9(4) . . . . ?
C19 C30 C32 C14 -0.7(5) . . . . ?
C9 C14 C32 C30 0.5(5) . . . . ?
C26 N1 C33 C9 102.9(3) . . . . ?
C12 N1 C33 C9 -133.7(2) . . . . ?
Co1 N1 C33 C9 -16.4(3) . . . . ?
N4 C9 C33 N1 21.0(3) . . . . ?
C14 C9 C33 N1 -161.8(2) . . . . ?
C18 C20 C34 C10 0.1(5) . . . . ?
C16 C10 C34 C20 -1.3(5) . . . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_2_85
_database_code_depnum_ccdc_archive 'CCDC 2204052'
loop_
_audit_author_name
_audit_author_address
'Denis Korchagin'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34.53 H42 Co F6 N4 O2.53 P'
_chemical_formula_weight         757.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.7477(2)
_cell_length_b                   10.1501(3)
_cell_length_c                   19.8757(6)
_cell_angle_alpha                90.741(3)
_cell_angle_beta                 95.833(2)
_cell_angle_gamma                101.638(3)
_cell_volume                     1718.53(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(1)
_cell_measurement_reflns_used    6928
_cell_measurement_theta_min      3.3690
_cell_measurement_theta_max      30.8500

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             787
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_min  0.99035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.940
_oxdiff_exptl_absorpt_empirical_full_max 1.104
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      85(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            17694
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.814
_diffrn_reflns_theta_max         29.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9409
_reflns_number_gt                7368
_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       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)²+2.3817P] 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         9409
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1842
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.53888(5) 0.40451(4) 0.23858(2) 0.02089(12) Uani 1 1 d . . . . .
P1 P 0.08545(11) 0.85044(10) 0.10110(5) 0.0349(2) Uani 1 1 d . . . . .
F2 F 0.2638(3) 0.8715(3) 0.12711(15) 0.0633(8) Uani 1 1 d . . . . .
F3 F 0.1249(4) 0.9742(3) 0.05298(14) 0.0697(8) Uani 1 1 d . . . . .
O1 O 0.5962(3) 0.3357(2) 0.32613(12) 0.0295(5) Uani 1 1 d . . . . .
O2 O 0.6616(3) 0.5732(2) 0.27844(12) 0.0317(5) Uani 1 1 d . . . . .
F4 F 0.0625(3) 0.9551(3) 0.15898(13) 0.0555(7) Uani 1 1 d . . . . .
F5 F 0.0399(4) 0.7314(3) 0.14897(17) 0.0796(10) Uani 1 1 d . . . . .
F6 F -0.0984(3) 0.8361(4) 0.07665(17) 0.0865(11) Uani 1 1 d . . . . .
N1 N 0.7214(3) 0.3557(3) 0.19661(13) 0.0278(6) Uani 1 1 d . . . . .
N2 N 0.3174(3) 0.3972(2) 0.27040(12) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.6689(3) 0.4325(3) 0.37076(16) 0.0235(6) Uani 1 1 d . . . . .
N3 N 0.4534(3) 0.4527(3) 0.14259(12) 0.0222(5) Uani 1 1 d . . . . .
C23 C 0.7053(4) 0.2231(3) 0.18350(16) 0.0273(6) Uani 1 1 d . . . . .
F1 F 0.0969(4) 0.7502(4) 0.04080(16) 0.0808(10) Uani 1 1 d . . . . .
N4 N 0.4380(3) 0.2121(3) 0.20937(13) 0.0236(5) Uani 1 1 d . . . . .
C12 C 0.7074(4) 0.8680(3) 0.33057(18) 0.0339(7) Uani 1 1 d . . . . .
H12A H 0.646734 0.806378 0.294647 0.051 Uiso 1 1 calc R U . . .
H12B H 0.642162 0.874687 0.367238 0.051 Uiso 1 1 calc R U . . .
H12C H 0.740572 0.957217 0.312254 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7041(4) 0.1629(3) 0.43906(19) 0.0331(8) Uani 1 1 d . . . . .
H8A H 0.678194 0.159563 0.389842 0.050 Uiso 1 1 calc R U . . .
H8B H 0.818420 0.181601 0.449821 0.050 Uiso 1 1 calc R U . . .
H8C H 0.658753 0.076202 0.457316 0.050 Uiso 1 1 calc R U . . .
C18 C 0.0265(4) 0.3393(4) 0.32055(17) 0.0322(7) Uani 1 1 d . . . . .
H18A H -0.071654 0.319999 0.338729 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7009(4) 0.4098(3) 0.44007(17) 0.0283(7) Uani 1 1 d . . . . .
C22 C 0.5683(4) 0.1373(3) 0.21205(17) 0.0284(6) Uani 1 1 d . . . . .
H22A H 0.533966 0.051509 0.185349 0.034 Uiso 1 1 calc R U . . .
H22B H 0.598726 0.116364 0.259435 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9435(4) 0.9133(3) 0.41377(18) 0.0339(7) Uani 1 1 d . . . . .
H14A H 1.037185 0.881433 0.432307 0.051 Uiso 1 1 calc R U . . .
H14B H 0.975009 1.002154 0.394872 0.051 Uiso 1 1 calc R U . . .
H14C H 0.876599 0.919625 0.449856 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1019(4) 0.4699(3) 0.31356(16) 0.0291(7) Uani 1 1 d . . . . .
H19A H 0.055822 0.541724 0.327158 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8021(4) 0.6720(3) 0.38487(17) 0.0269(6) Uani 1 1 d . . . . .
C11 C 0.8526(4) 0.8144(3) 0.35807(17) 0.0287(7) Uani 1 1 d . . . . .
C20 C 0.2459(4) 0.4982(3) 0.28660(15) 0.0232(6) Uani 1 1 d . . . . .
C7 C 0.6368(4) 0.2746(3) 0.47066(17) 0.0288(7) Uani 1 1 d . . . . .
C17 C 0.0957(4) 0.2365(3) 0.30068(17) 0.0297(7) Uani 1 1 d . . . . .
H17A H 0.044287 0.145119 0.303221 0.036 Uiso 1 1 calc R U . . .
C34 C 0.5723(4) 0.6957(3) 0.14410(16) 0.0309(7) Uani 1 1 d . . . . .
H34A H 0.564934 0.772872 0.115714 0.046 Uiso 1 1 calc R U . . .
H34B H 0.542895 0.713508 0.189105 0.046 Uiso 1 1 calc R U . . .
H34C H 0.680322 0.681352 0.148248 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7922(4) 0.5175(3) 0.47894(17) 0.0288(7) Uani 1 1 d . . . . .
H5A H 0.821915 0.505085 0.525369 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3272(4) 0.1614(3) 0.25940(18) 0.0293(7) Uani 1 1 d . . . . .
H15A H 0.385605 0.135431 0.300730 0.035 Uiso 1 1 calc R U . . .
H15B H 0.250994 0.080699 0.240205 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6792(5) 0.2772(4) 0.54722(19) 0.0394(9) Uani 1 1 d . . . . .
H10A H 0.636196 0.189142 0.564759 0.059 Uiso 1 1 calc R U . . .
H10B H 0.793612 0.297536 0.557474 0.059 Uiso 1 1 calc R U . . .
H10C H 0.634874 0.346491 0.568536 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7124(4) 0.5634(3) 0.34374(16) 0.0248(6) Uani 1 1 d . . . . .
C21 C 0.3208(4) 0.6391(3) 0.27292(18) 0.0301(7) Uani 1 1 d . . . . .
H21A H 0.256071 0.700496 0.287199 0.045 Uiso 1 1 calc R U . . .
H21B H 0.425385 0.662206 0.298169 0.045 Uiso 1 1 calc R U . . .
H21C H 0.330348 0.647370 0.224374 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2413(3) 0.2692(3) 0.27703(16) 0.0239(6) Uani 1 1 d . . . . .
C4 C 0.8418(4) 0.6441(3) 0.45182(17) 0.0288(7) Uani 1 1 d . . . . .
H4A H 0.905384 0.713777 0.480574 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8085(4) 0.1730(4) 0.1469(2) 0.0421(9) Uani 1 1 d . . . . .
H24A H 0.796806 0.078970 0.138338 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4644(4) 0.5735(3) 0.11262(16) 0.0276(6) Uani 1 1 d . . . . .
C29 C 0.3650(3) 0.3418(3) 0.10903(15) 0.0239(6) Uani 1 1 d . . . . .
C31 C 0.2865(5) 0.4708(5) 0.01837(19) 0.0506(11) Uani 1 1 d . . . . .
H31A H 0.226518 0.478012 -0.023537 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3784(5) 0.5832(4) 0.05118(19) 0.0449(9) Uani 1 1 d . . . . .
H32A H 0.382999 0.668613 0.031575 0.054 Uiso 1 1 calc R U . . .
C13 C 0.9576(5) 0.8105(3) 0.3008(2) 0.0388(9) Uani 1 1 d . . . . .
H13A H 0.900827 0.747472 0.264623 0.058 Uiso 1 1 calc R U . . .
H13B H 0.985375 0.900629 0.282760 0.058 Uiso 1 1 calc R U . . .
H13C H 1.053384 0.781008 0.318519 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2820(4) 0.3472(4) 0.04684(16) 0.0352(8) Uani 1 1 d . . . . .
H30A H 0.222924 0.267401 0.024011 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8411(4) 0.4440(4) 0.17442(18) 0.0390(8) Uani 1 1 d . . . . .
H27A H 0.852182 0.537401 0.184443 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4563(4) 0.2431(4) 0.4571(2) 0.0390(9) Uani 1 1 d . . . . .
H9A H 0.425421 0.240756 0.408200 0.058 Uiso 1 1 calc R U . . .
H9B H 0.414461 0.155471 0.475328 0.058 Uiso 1 1 calc R U . . .
H9C H 0.414147 0.313007 0.479047 0.058 Uiso 1 1 calc R U . . .
C26 C 0.9475(5) 0.4004(5) 0.1374(2) 0.0505(11) Uani 1 1 d . . . . .
H26A H 1.031732 0.462866 0.121870 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3573(4) 0.2079(3) 0.13976(18) 0.0333(7) Uani 1 1 d . . . . .
H28A H 0.245656 0.164149 0.140640 0.040 Uiso 1 1 calc R U . . .
H28B H 0.404471 0.151007 0.110396 0.040 Uiso 1 1 calc R U . . .
C25 C 0.9292(5) 0.2639(5) 0.1233(2) 0.0515(11) Uani 1 1 d . . . . .
H25A H 1.000332 0.232471 0.097049 0.062 Uiso 1 1 calc R U . . .
O3 O 0.500000 0.000000 0.000000 0.160(5) Uiso 0.977(19) 2 d S . P . .
C35 C 0.5846(11) 0.0924(10) 0.0311(5) 0.050(2) Uiso 0.488(10) 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
Co1 O2 1.939(3) . ?
Co1 O1 1.940(2) . ?
Co1 N1 2.017(3) . ?
Co1 N4 2.025(3) . ?
Co1 N3 2.079(2) . ?
Co1 N2 2.086(2) . ?
P1 F5 1.561(3) . ?
P1 F2 1.563(3) . ?
P1 F1 1.586(3) . ?
P1 F3 1.593(3) . ?
P1 F6 1.609(3) . ?
P1 F4 1.611(3) . ?
O1 C1 1.329(4) . ?
O2 C2 1.340(4) . ?
N1 C23 1.344(4) . ?
N1 C27 1.348(4) . ?
N2 C16 1.349(4) . ?
N2 C20 1.355(4) . ?
C1 C6 1.409(5) . ?
C1 C2 1.434(4) . ?
N3 C29 1.355(4) . ?
N3 C33 1.360(4) . ?
C23 C24 1.383(5) . ?
C23 C22 1.499(5) . ?
N4 C15 1.484(4) . ?
N4 C28 1.484(4) . ?
N4 C22 1.489(4) . ?
C12 C11 1.534(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 C7 1.534(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 C19 1.372(5) . ?
C18 C17 1.380(5) . ?
C18 H18A 0.9500 . ?
C6 C5 1.390(5) . ?
C6 C7 1.532(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C14 C11 1.528(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 C20 1.397(4) . ?
C19 H19A 0.9500 . ?
C3 C4 1.388(5) . ?
C3 C2 1.413(5) . ?
C3 C11 1.543(4) . ?
C11 C13 1.538(4) . ?
C20 C21 1.489(4) . ?
C7 C10 1.528(5) . ?
C7 C9 1.542(5) . ?
C17 C16 1.382(4) . ?
C17 H17A 0.9500 . ?
C34 C33 1.487(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C5 C4 1.404(4) . ?
C5 H5A 0.9500 . ?
C15 C16 1.503(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C4 H4A 0.9500 . ?
C24 C25 1.380(6) . ?
C24 H24A 0.9500 . ?
C33 C32 1.383(5) . ?
C29 C30 1.376(4) . ?
C29 C28 1.489(5) . ?
C31 C32 1.370(6) . ?
C31 C30 1.378(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C30 H30A 0.9500 . ?
C27 C26 1.379(6) . ?
C27 H27A 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C26 C25 1.384(7) . ?
C26 H26A 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C25 H25A 0.9500 . ?
O3 C35 1.192(10) . ?
O3 C35 1.192(10) 2_655 ?

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
O2 Co1 O1 83.31(10) . . ?
O2 Co1 N1 93.71(10) . . ?
O1 Co1 N1 93.90(10) . . ?
O2 Co1 N4 169.04(10) . . ?
O1 Co1 N4 86.97(10) . . ?
N1 Co1 N4 81.88(11) . . ?
O2 Co1 N3 104.63(10) . . ?
O1 Co1 N3 171.78(10) . . ?
N1 Co1 N3 87.79(10) . . ?
N4 Co1 N3 85.30(10) . . ?
O2 Co1 N2 103.53(9) . . ?
O1 Co1 N2 86.70(9) . . ?
N1 Co1 N2 162.69(11) . . ?
N4 Co1 N2 80.88(10) . . ?
N3 Co1 N2 89.31(9) . . ?
F5 P1 F2 92.72(19) . . ?
F5 P1 F1 91.66(19) . . ?
F2 P1 F1 93.95(18) . . ?
F5 P1 F3 177.39(19) . . ?
F2 P1 F3 89.29(16) . . ?
F1 P1 F3 89.86(19) . . ?
F5 P1 F6 88.2(2) . . ?
F2 P1 F6 176.86(19) . . ?
F1 P1 F6 89.03(18) . . ?
F3 P1 F6 89.75(19) . . ?
F5 P1 F4 90.06(16) . . ?
F2 P1 F4 89.97(15) . . ?
F1 P1 F4 175.64(18) . . ?
F3 P1 F4 88.28(16) . . ?
F6 P1 F4 87.02(16) . . ?
C1 O1 Co1 112.71(18) . . ?
C2 O2 Co1 112.60(19) . . ?
C23 N1 C27 120.2(3) . . ?
C23 N1 Co1 113.8(2) . . ?
C27 N1 Co1 125.5(3) . . ?
C16 N2 C20 118.2(2) . . ?
C16 N2 Co1 111.49(19) . . ?
C20 N2 Co1 130.2(2) . . ?
O1 C1 C6 122.9(3) . . ?
O1 C1 C2 115.4(3) . . ?
C6 C1 C2 121.7(3) . . ?
C29 N3 C33 118.6(3) . . ?
C29 N3 Co1 110.4(2) . . ?
C33 N3 Co1 130.8(2) . . ?
N1 C23 C24 121.7(3) . . ?
N1 C23 C22 114.2(3) . . ?
C24 C23 C22 124.0(3) . . ?
C15 N4 C28 112.0(3) . . ?
C15 N4 C22 111.0(2) . . ?
C28 N4 C22 111.0(2) . . ?
C15 N4 Co1 106.71(18) . . ?
C28 N4 Co1 109.9(2) . . ?
C22 N4 Co1 105.93(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C5 C6 C1 116.1(3) . . ?
C5 C6 C7 122.2(3) . . ?
C1 C6 C7 121.8(3) . . ?
N4 C22 C23 108.6(3) . . ?
N4 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
N4 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C4 C3 C2 116.2(3) . . ?
C4 C3 C11 121.2(3) . . ?
C2 C3 C11 122.6(3) . . ?
C14 C11 C12 107.7(3) . . ?
C14 C11 C13 108.5(3) . . ?
C12 C11 C13 108.9(3) . . ?
C14 C11 C3 111.7(3) . . ?
C12 C11 C3 110.0(3) . . ?
C13 C11 C3 110.0(2) . . ?
N2 C20 C19 120.5(3) . . ?
N2 C20 C21 118.8(3) . . ?
C19 C20 C21 120.7(3) . . ?
C10 C7 C6 112.0(3) . . ?
C10 C7 C8 108.2(3) . . ?
C6 C7 C8 110.0(2) . . ?
C10 C7 C9 107.6(3) . . ?
C6 C7 C9 108.9(3) . . ?
C8 C7 C9 110.1(3) . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
N4 C15 C16 109.6(2) . . ?
N4 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C2 C3 124.0(3) . . ?
O2 C2 C1 115.3(3) . . ?
C3 C2 C1 120.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C16 C17 123.2(3) . . ?
N2 C16 C15 116.0(3) . . ?
C17 C16 C15 120.8(3) . . ?
C3 C4 C5 122.9(3) . . ?
C3 C4 H4A 118.5 . . ?
C5 C4 H4A 118.5 . . ?
C25 C24 C23 117.8(4) . . ?
C25 C24 H24A 121.1 . . ?
C23 C24 H24A 121.1 . . ?
N3 C33 C32 120.2(3) . . ?
N3 C33 C34 120.7(3) . . ?
C32 C33 C34 119.0(3) . . ?
N3 C29 C30 122.6(3) . . ?
N3 C29 C28 119.3(3) . . ?
C30 C29 C28 118.1(3) . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C30 C31 118.6(3) . . ?
C29 C30 H30A 120.7 . . ?
C31 C30 H30A 120.7 . . ?
N1 C27 C26 120.9(4) . . ?
N1 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C26 C25 118.7(4) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
N4 C28 C29 114.7(3) . . ?
N4 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
N4 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C35 O3 C35 180.0 . 2_655 ?

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
Co1 O1 C1 C6 170.3(2) . . . . ?
Co1 O1 C1 C2 -9.3(3) . . . . ?
C27 N1 C23 C24 -0.5(5) . . . . ?
Co1 N1 C23 C24 171.5(3) . . . . ?
C27 N1 C23 C22 179.3(3) . . . . ?
Co1 N1 C23 C22 -8.8(3) . . . . ?
O1 C1 C6 C5 173.4(3) . . . . ?
C2 C1 C6 C5 -7.1(4) . . . . ?
O1 C1 C6 C7 -7.3(4) . . . . ?
C2 C1 C6 C7 172.2(2) . . . . ?
C15 N4 C22 C23 -157.5(3) . . . . ?
C28 N4 C22 C23 77.3(3) . . . . ?
Co1 N4 C22 C23 -42.0(3) . . . . ?
N1 C23 C22 N4 34.4(4) . . . . ?
C24 C23 C22 N4 -145.8(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C4 C3 C11 C14 -1.2(4) . . . . ?
C2 C3 C11 C14 178.0(3) . . . . ?
C4 C3 C11 C12 -120.8(3) . . . . ?
C2 C3 C11 C12 58.4(4) . . . . ?
C4 C3 C11 C13 119.3(3) . . . . ?
C2 C3 C11 C13 -61.5(4) . . . . ?
C16 N2 C20 C19 4.1(4) . . . . ?
Co1 N2 C20 C19 -173.4(2) . . . . ?
C16 N2 C20 C21 -173.8(3) . . . . ?
Co1 N2 C20 C21 8.7(4) . . . . ?
C18 C19 C20 N2 -3.6(5) . . . . ?
C18 C19 C20 C21 174.2(3) . . . . ?
C5 C6 C7 C10 2.6(4) . . . . ?
C1 C6 C7 C10 -176.6(3) . . . . ?
C5 C6 C7 C8 -117.7(3) . . . . ?
C1 C6 C7 C8 63.0(4) . . . . ?
C5 C6 C7 C9 121.5(3) . . . . ?
C1 C6 C7 C9 -57.7(4) . . . . ?
C19 C18 C17 C16 2.5(5) . . . . ?
C1 C6 C5 C4 3.7(4) . . . . ?
C7 C6 C5 C4 -175.6(3) . . . . ?
C28 N4 C15 C16 -79.2(3) . . . . ?
C22 N4 C15 C16 156.1(3) . . . . ?
Co1 N4 C15 C16 41.2(3) . . . . ?
Co1 O2 C2 C3 -179.0(2) . . . . ?
Co1 O2 C2 C1 0.8(3) . . . . ?
C4 C3 C2 O2 178.7(3) . . . . ?
C11 C3 C2 O2 -0.6(4) . . . . ?
C4 C3 C2 C1 -1.1(4) . . . . ?
C11 C3 C2 C1 179.7(2) . . . . ?
O1 C1 C2 O2 5.7(4) . . . . ?
C6 C1 C2 O2 -173.9(2) . . . . ?
O1 C1 C2 C3 -174.5(2) . . . . ?
C6 C1 C2 C3 5.9(4) . . . . ?
C20 N2 C16 C17 -1.2(5) . . . . ?
Co1 N2 C16 C17 176.7(3) . . . . ?
C20 N2 C16 C15 -179.1(3) . . . . ?
Co1 N2 C16 C15 -1.2(3) . . . . ?
C18 C17 C16 N2 -2.1(5) . . . . ?
C18 C17 C16 C15 175.6(3) . . . . ?
N4 C15 C16 N2 -26.8(4) . . . . ?
N4 C15 C16 C17 155.3(3) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C11 C3 C4 C5 177.0(3) . . . . ?
C6 C5 C4 C3 0.9(5) . . . . ?
N1 C23 C24 C25 -0.7(5) . . . . ?
C22 C23 C24 C25 179.6(3) . . . . ?
C29 N3 C33 C32 4.3(4) . . . . ?
Co1 N3 C33 C32 -170.7(3) . . . . ?
C29 N3 C33 C34 -173.8(3) . . . . ?
Co1 N3 C33 C34 11.3(4) . . . . ?
C33 N3 C29 C30 -2.1(4) . . . . ?
Co1 N3 C29 C30 173.8(2) . . . . ?
C33 N3 C29 C28 177.3(3) . . . . ?
Co1 N3 C29 C28 -6.8(3) . . . . ?
C30 C31 C32 C33 -0.8(7) . . . . ?
N3 C33 C32 C31 -2.9(6) . . . . ?
C34 C33 C32 C31 175.3(4) . . . . ?
N3 C29 C30 C31 -1.5(5) . . . . ?
C28 C29 C30 C31 179.1(4) . . . . ?
C32 C31 C30 C29 2.9(6) . . . . ?
C23 N1 C27 C26 0.8(5) . . . . ?
Co1 N1 C27 C26 -170.1(3) . . . . ?
N1 C27 C26 C25 0.1(6) . . . . ?
C15 N4 C28 C29 116.9(3) . . . . ?
C22 N4 C28 C29 -118.4(3) . . . . ?
Co1 N4 C28 C29 -1.5(3) . . . . ?
N3 C29 C28 N4 5.8(4) . . . . ?
C30 C29 C28 N4 -174.7(3) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C27 C26 C25 C24 -1.2(6) . . . . ?

_refine_diff_density_max         1.159
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_1b_100
_database_code_depnum_ccdc_archive 'CCDC 2204051'
loop_
_audit_author_name
_audit_author_address
'Denis Korchagin'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34.51 H41.03 Co N4 O2.17'
_chemical_formula_weight         605.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   10.9948(3)
_cell_length_b                   11.5726(4)
_cell_length_c                   14.2748(4)
_cell_angle_alpha                93.787(3)
_cell_angle_beta                 90.104(3)
_cell_angle_gamma                111.805(3)
_cell_volume                     1681.99(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    4866
_cell_measurement_theta_min      3.2224
_cell_measurement_theta_max      31.4803

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             641
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_min  0.95134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            14878
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.229
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8991
_reflns_number_gt                7140
_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       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+1.2378P] 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         8991
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.97780(3) 0.02313(3) 0.26615(2) 0.02267(10) Uani 1 1 d . . . . .
O1 O 0.85715(15) -0.15125(15) 0.26702(12) 0.0258(3) Uani 1 1 d . . . . .
O2 O 0.81925(15) 0.05878(14) 0.25278(11) 0.0236(3) Uani 1 1 d . . . . .
N3 N 1.10909(18) 0.03894(16) 0.37604(13) 0.0211(4) Uani 1 1 d . . . . .
N2 N 1.08989(19) 0.23106(18) 0.28819(14) 0.0262(4) Uani 1 1 d . . . . .
N4 N 1.1866(2) 0.4951(2) 0.39939(15) 0.0322(5) Uani 1 1 d . . . . .
N1 N 1.09123(19) 0.0670(2) 0.14525(14) 0.0304(4) Uani 1 1 d . . . . .
C1 C 0.7331(2) -0.1611(2) 0.25251(17) 0.0249(4) Uani 1 1 d . . . . .
C2 C 1.3032(2) 0.1681(2) 0.46279(18) 0.0324(5) Uani 1 1 d . . . . .
H2A H 1.372464 0.244654 0.471966 0.039 Uiso 1 1 calc R U . . .
C3 C 1.2103(2) 0.1481(2) 0.39141(16) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.5864(2) -0.0463(2) 0.22673(19) 0.0311(5) Uani 1 1 d . . . . .
C5 C 1.0218(2) 0.2916(2) 0.35359(19) 0.0301(5) Uani 1 1 d . . . . .
H5A H 1.030539 0.268813 0.416728 0.036 Uiso 1 1 calc R U . . .
H5B H 0.929140 0.258601 0.336445 0.036 Uiso 1 1 calc R U . . .
C6 C 1.2211(2) 0.2469(2) 0.32516(17) 0.0264(5) Uani 1 1 d . . . . .
H6A H 1.261417 0.328737 0.357841 0.032 Uiso 1 1 calc R U . . .
H6B H 1.276234 0.241006 0.273539 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7125(2) -0.0465(2) 0.24384(16) 0.0231(4) Uani 1 1 d . . . . .
C8 C 1.1875(3) -0.0390(3) 0.50466(19) 0.0350(6) Uani 1 1 d . . . . .
H8A H 1.177560 -0.104533 0.542159 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0724(2) 0.4326(2) 0.35429(19) 0.0308(5) Uani 1 1 d . . . . .
C10 C 0.6444(3) 0.1542(3) 0.1452(2) 0.0379(6) Uani 1 1 d . . . . .
H10A H 0.735576 0.170198 0.156445 0.057 Uiso 1 1 calc R U . . .
H10B H 0.616616 0.109119 0.085216 0.057 Uiso 1 1 calc R U . . .
H10C H 0.631752 0.231979 0.145761 0.057 Uiso 1 1 calc R U . . .
C11 C 1.0978(2) -0.0529(2) 0.43236(18) 0.0286(5) Uani 1 1 d . . . . .
H11A H 1.027279 -0.128400 0.422467 0.034 Uiso 1 1 calc R U . . .
C12 C 1.1330(3) 0.1881(3) 0.12568(18) 0.0372(6) Uani 1 1 d . . . . .
C13 C 0.6020(3) 0.1516(3) 0.3178(2) 0.0367(6) Uani 1 1 d . . . . .
H13A H 0.551254 0.102813 0.365958 0.055 Uiso 1 1 calc R U . . .
H13B H 0.693484 0.171838 0.331155 0.055 Uiso 1 1 calc R U . . .
H13C H 0.585226 0.227172 0.315949 0.055 Uiso 1 1 calc R U . . .
C14 C 1.2916(3) 0.0728(3) 0.52030(18) 0.0368(6) Uani 1 1 d . . . . .
H14A H 1.352957 0.084224 0.568469 0.044 Uiso 1 1 calc R U . . .
C15 C 1.1196(2) -0.0147(3) 0.08596(19) 0.0375(6) Uani 1 1 d . . . . .
C16 C 0.5636(2) 0.0766(2) 0.22237(19) 0.0305(5) Uani 1 1 d . . . . .
C17 C 1.2361(3) 0.6201(2) 0.3993(2) 0.0370(6) Uani 1 1 d . . . . .
C18 C 0.4195(3) 0.0542(3) 0.2007(3) 0.0453(7) Uani 1 1 d . . . . .
H18A H 0.365616 0.005626 0.247755 0.068 Uiso 1 1 calc R U . . .
H18B H 0.408967 0.132897 0.200718 0.068 Uiso 1 1 calc R U . . .
H18C H 0.393832 0.010036 0.140172 0.068 Uiso 1 1 calc R U . . .
C19 C 1.0025(3) 0.4914(3) 0.3092(3) 0.0502(8) Uani 1 1 d . . . . .
H19A H 0.922086 0.445127 0.279495 0.060 Uiso 1 1 calc R U . . .
C20 C 1.1894(3) 0.0269(4) 0.0042(2) 0.0530(9) Uani 1 1 d . . . . .
H20A H 1.205616 -0.030198 -0.037881 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6259(3) -0.2762(2) 0.2435(2) 0.0372(6) Uani 1 1 d . . . . .
C22 C 1.1728(3) 0.6847(3) 0.3546(2) 0.0448(7) Uani 1 1 d . . . . .
H22A H 1.210050 0.771224 0.355123 0.054 Uiso 1 1 calc R U . . .
C23 C 1.0945(3) 0.2740(3) 0.19341(19) 0.0364(6) Uani 1 1 d . . . . .
C24 C 0.7312(3) -0.4205(2) 0.1755(2) 0.0393(6) Uani 1 1 d . . . . .
H24A H 0.691301 -0.420624 0.115587 0.059 Uiso 1 1 calc R U . . .
H24B H 0.816063 -0.354623 0.180916 0.059 Uiso 1 1 calc R U . . .
H24C H 0.740234 -0.499188 0.180856 0.059 Uiso 1 1 calc R U . . .
C25 C 1.0792(3) -0.1453(3) 0.1130(2) 0.0491(8) Uani 1 1 d . . . . .
H25A H 1.104644 -0.193968 0.065535 0.074 Uiso 1 1 calc R U . . .
H25B H 1.121100 -0.146107 0.171882 0.074 Uiso 1 1 calc R U . . .
H25C H 0.985830 -0.180174 0.119031 0.074 Uiso 1 1 calc R U . . .
C26 C 0.7086(4) -0.3996(3) 0.3497(2) 0.0530(9) Uani 1 1 d . . . . .
H26A H 0.654106 -0.386662 0.398560 0.079 Uiso 1 1 calc R U . . .
H26B H 0.717595 -0.478292 0.355326 0.079 Uiso 1 1 calc R U . . .
H26C H 0.793424 -0.333727 0.355386 0.079 Uiso 1 1 calc R U . . .
C27 C 0.6454(3) -0.4000(2) 0.2534(2) 0.0426(7) Uani 1 1 d . . . . .
C28 C 1.0538(3) 0.6200(3) 0.3089(3) 0.0570(9) Uani 1 1 d . . . . .
H28A H 1.009229 0.661918 0.278669 0.068 Uiso 1 1 calc R U . . .
C29 C 1.2057(4) 0.2317(4) 0.0475(2) 0.0597(10) Uani 1 1 d . . . . .
H29A H 1.235506 0.315986 0.036755 0.072 Uiso 1 1 calc R U . . .
C30 C 1.3676(4) 0.6873(3) 0.4490(3) 0.0595(10) Uani 1 1 d . . . . .
H30A H 1.393345 0.775606 0.444620 0.089 Uiso 1 1 calc R U . . .
H30B H 1.361129 0.669217 0.513904 0.089 Uiso 1 1 calc R U . . .
H30C H 1.431831 0.659803 0.420073 0.089 Uiso 1 1 calc R U . . .
C31 C 0.4834(3) -0.1611(3) 0.2154(3) 0.0514(9) Uani 1 1 d . . . . .
H31A H 0.399623 -0.163837 0.201716 0.062 Uiso 1 1 calc R U . . .
C32 C 0.5028(3) -0.2723(3) 0.2241(3) 0.0583(10) Uani 1 1 d . . . . .
H32A H 0.430886 -0.347110 0.216602 0.070 Uiso 1 1 calc R U . . .
C33 C 1.2334(4) 0.1494(4) -0.0139(2) 0.0658(11) Uani 1 1 d . . . . .
H33A H 1.281442 0.176708 -0.067078 0.079 Uiso 1 1 calc R U . . .
C34 C 0.5138(3) -0.5131(3) 0.2443(4) 0.0732(14) Uani 1 1 d . . . . .
H34A H 0.456509 -0.503888 0.292364 0.110 Uiso 1 1 calc R U . . .
H34B H 0.473779 -0.517246 0.183692 0.110 Uiso 1 1 calc R U . . .
H34C H 0.529538 -0.588413 0.251097 0.110 Uiso 1 1 calc R U . . .
O3 O 0.3256(12) -0.5107(9) 0.0779(9) 0.042(3) Uani 0.171(5) 1 d . . P . .
C35 C 0.4797(14) -0.3312(15) 0.0191(11) 0.034(4) Uani 0.171(5) 1 d . . P . .
H35A H 0.479497 -0.252399 0.002058 0.051 Uiso 0.171(5) 1 calc R U P . .
H35B H 0.544416 -0.317449 0.068177 0.051 Uiso 0.171(5) 1 calc R U P . .
H35C H 0.500154 -0.374304 -0.034683 0.051 Uiso 0.171(5) 1 calc R U P . .
C36 C 0.3477(15) -0.4081(13) 0.0528(11) 0.031(3) Uani 0.171(5) 1 d . . P . .
C37 C 0.235(2) -0.362(2) 0.0536(12) 0.051(5) Uani 0.171(5) 1 d . . P . .
H37A H 0.264291 -0.279150 0.032216 0.076 Uiso 0.171(5) 1 calc R U P . .
H37B H 0.164632 -0.416737 0.012708 0.076 Uiso 0.171(5) 1 calc R U P . .
H37C H 0.203480 -0.360436 0.116306 0.076 Uiso 0.171(5) 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.9465(15) . ?
Co1 O1 1.9614(16) . ?
Co1 N3 2.0823(19) . ?
Co1 N1 2.108(2) . ?
Co1 N2 2.259(2) . ?
O1 C1 1.340(3) . ?
O2 C7 1.340(3) . ?
N3 C3 1.342(3) . ?
N3 C11 1.344(3) . ?
N2 C23 1.466(3) . ?
N2 C6 1.477(3) . ?
N2 C5 1.493(3) . ?
N4 C9 1.332(3) . ?
N4 C17 1.343(3) . ?
N1 C12 1.352(4) . ?
N1 C15 1.350(3) . ?
C1 C21 1.411(3) . ?
C1 C7 1.439(3) . ?
C2 C3 1.387(3) . ?
C2 C14 1.387(4) . ?
C2 H2A 0.9300 . ?
C3 C6 1.503(3) . ?
C4 C31 1.388(4) . ?
C4 C7 1.408(3) . ?
C4 C16 1.538(3) . ?
C5 C9 1.515(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C14 1.377(4) . ?
C8 C11 1.386(4) . ?
C8 H8A 0.9300 . ?
C9 C19 1.384(4) . ?
C10 C16 1.533(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9300 . ?
C12 C29 1.385(4) . ?
C12 C23 1.513(4) . ?
C13 C16 1.535(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9300 . ?
C15 C20 1.409(4) . ?
C15 C25 1.486(5) . ?
C16 C18 1.535(3) . ?
C17 C22 1.378(4) . ?
C17 C30 1.513(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C28 1.382(4) . ?
C19 H19A 0.9300 . ?
C20 C33 1.360(5) . ?
C20 H20A 0.9300 . ?
C21 C32 1.398(4) . ?
C21 C27 1.540(3) . ?
C22 C28 1.379(4) . ?
C22 H22A 0.9300 . ?
C24 C27 1.523(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.538(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C34 1.547(4) . ?
C28 H28A 0.9300 . ?
C29 C33 1.368(5) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.394(4) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O3 C36 1.199(17) . ?
C35 C36 1.49(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.53(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
O2 Co1 O1 84.77(6) . . ?
O2 Co1 N3 135.24(7) . . ?
O1 Co1 N3 102.44(7) . . ?
O2 Co1 N1 110.69(7) . . ?
O1 Co1 N1 115.03(8) . . ?
N3 Co1 N1 105.89(7) . . ?
O2 Co1 N2 87.70(7) . . ?
O1 Co1 N2 168.17(7) . . ?
N3 Co1 N2 76.71(7) . . ?
N1 Co1 N2 76.22(8) . . ?
C1 O1 Co1 110.74(13) . . ?
C7 O2 Co1 111.27(13) . . ?
C3 N3 C11 118.5(2) . . ?
C3 N3 Co1 117.54(15) . . ?
C11 N3 Co1 123.99(16) . . ?
C23 N2 C6 112.16(19) . . ?
C23 N2 C5 111.38(19) . . ?
C6 N2 C5 111.87(19) . . ?
C23 N2 Co1 103.41(16) . . ?
C6 N2 Co1 106.02(13) . . ?
C5 N2 Co1 111.58(13) . . ?
C9 N4 C17 118.2(2) . . ?
C12 N1 C15 119.0(2) . . ?
C12 N1 Co1 114.91(16) . . ?
C15 N1 Co1 126.0(2) . . ?
O1 C1 C21 123.4(2) . . ?
O1 C1 C7 116.55(19) . . ?
C21 C1 C7 120.0(2) . . ?
C3 C2 C14 119.3(2) . . ?
C3 C2 H2A 120.4 . . ?
C14 C2 H2A 120.4 . . ?
N3 C3 C2 122.0(2) . . ?
N3 C3 C6 116.6(2) . . ?
C2 C3 C6 121.3(2) . . ?
C31 C4 C7 117.4(2) . . ?
C31 C4 C16 121.4(2) . . ?
C7 C4 C16 121.2(2) . . ?
N2 C5 C9 114.62(19) . . ?
N2 C5 H5A 108.6 . . ?
C9 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
C9 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N2 C6 C3 110.19(18) . . ?
N2 C6 H6A 109.6 . . ?
C3 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C3 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O2 C7 C4 122.3(2) . . ?
O2 C7 C1 116.42(19) . . ?
C4 C7 C1 121.3(2) . . ?
C14 C8 C11 119.2(2) . . ?
C14 C8 H8A 120.4 . . ?
C11 C8 H8A 120.4 . . ?
N4 C9 C19 122.6(2) . . ?
N4 C9 C5 116.6(2) . . ?
C19 C9 C5 120.7(2) . . ?
C16 C10 H10A 109.5 . . ?
C16 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C16 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C8 122.3(2) . . ?
N3 C11 H11A 118.8 . . ?
C8 C11 H11A 118.8 . . ?
N1 C12 C29 122.2(3) . . ?
N1 C12 C23 116.4(2) . . ?
C29 C12 C23 121.5(3) . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 C2 118.7(2) . . ?
C8 C14 H14A 120.7 . . ?
C2 C14 H14A 120.7 . . ?
N1 C15 C20 119.7(3) . . ?
N1 C15 C25 117.3(3) . . ?
C20 C15 C25 122.9(3) . . ?
C10 C16 C18 107.0(2) . . ?
C10 C16 C13 109.6(2) . . ?
C18 C16 C13 107.7(2) . . ?
C10 C16 C4 111.0(2) . . ?
C18 C16 C4 112.1(2) . . ?
C13 C16 C4 109.3(2) . . ?
N4 C17 C22 122.2(3) . . ?
N4 C17 C30 116.6(3) . . ?
C22 C17 C30 121.2(3) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C19 C9 119.1(3) . . ?
C28 C19 H19A 120.5 . . ?
C9 C19 H19A 120.5 . . ?
C33 C20 C15 120.9(3) . . ?
C33 C20 H20A 119.6 . . ?
C15 C20 H20A 119.6 . . ?
C32 C21 C1 117.0(2) . . ?
C32 C21 C27 122.1(2) . . ?
C1 C21 C27 120.9(2) . . ?
C28 C22 C17 119.5(3) . . ?
C28 C22 H22A 120.3 . . ?
C17 C22 H22A 120.3 . . ?
N2 C23 C12 108.9(2) . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 C26 109.8(2) . . ?
C24 C27 C21 110.0(2) . . ?
C26 C27 C21 110.7(3) . . ?
C24 C27 C34 106.7(3) . . ?
C26 C27 C34 107.8(3) . . ?
C21 C27 C34 111.7(2) . . ?
C22 C28 C19 118.3(3) . . ?
C22 C28 H28A 120.8 . . ?
C19 C28 H28A 120.8 . . ?
C33 C29 C12 119.3(4) . . ?
C33 C29 H29A 120.4 . . ?
C12 C29 H29A 120.4 . . ?
C17 C30 H30A 109.5 . . ?
C17 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C17 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C31 C32 121.5(3) . . ?
C4 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C31 C32 C21 122.8(3) . . ?
C31 C32 H32A 118.6 . . ?
C21 C32 H32A 118.6 . . ?
C20 C33 C29 118.9(3) . . ?
C20 C33 H33A 120.6 . . ?
C29 C33 H33A 120.6 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C35 120.9(14) . . ?
O3 C36 C37 117.4(15) . . ?
C35 C36 C37 121.7(14) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
Co1 O1 C1 C21 175.8(2) . . . . ?
Co1 O1 C1 C7 -2.7(2) . . . . ?
C11 N3 C3 C2 0.4(3) . . . . ?
Co1 N3 C3 C2 -179.99(17) . . . . ?
C11 N3 C3 C6 178.4(2) . . . . ?
Co1 N3 C3 C6 -2.0(2) . . . . ?
C14 C2 C3 N3 0.0(4) . . . . ?
C14 C2 C3 C6 -177.9(2) . . . . ?
C23 N2 C5 C9 -51.3(3) . . . . ?
C6 N2 C5 C9 75.1(3) . . . . ?
Co1 N2 C5 C9 -166.27(17) . . . . ?
C23 N2 C6 C3 -149.9(2) . . . . ?
C5 N2 C6 C3 84.1(2) . . . . ?
Co1 N2 C6 C3 -37.7(2) . . . . ?
N3 C3 C6 N2 28.7(3) . . . . ?
C2 C3 C6 N2 -153.3(2) . . . . ?
Co1 O2 C7 C4 -175.57(19) . . . . ?
Co1 O2 C7 C1 4.4(2) . . . . ?
C31 C4 C7 O2 177.8(3) . . . . ?
C16 C4 C7 O2 -3.2(4) . . . . ?
C31 C4 C7 C1 -2.1(4) . . . . ?
C16 C4 C7 C1 176.9(2) . . . . ?
O1 C1 C7 O2 -1.1(3) . . . . ?
C21 C1 C7 O2 -179.7(2) . . . . ?
O1 C1 C7 C4 178.8(2) . . . . ?
C21 C1 C7 C4 0.2(4) . . . . ?
C17 N4 C9 C19 -1.2(4) . . . . ?
C17 N4 C9 C5 178.3(2) . . . . ?
N2 C5 C9 N4 -75.5(3) . . . . ?
N2 C5 C9 C19 104.0(3) . . . . ?
C3 N3 C11 C8 -0.7(3) . . . . ?
Co1 N3 C11 C8 179.75(19) . . . . ?
C14 C8 C11 N3 0.5(4) . . . . ?
C15 N1 C12 C29 -1.0(4) . . . . ?
Co1 N1 C12 C29 -178.4(2) . . . . ?
C15 N1 C12 C23 178.3(2) . . . . ?
Co1 N1 C12 C23 0.9(3) . . . . ?
C11 C8 C14 C2 -0.1(4) . . . . ?
C3 C2 C14 C8 -0.2(4) . . . . ?
C12 N1 C15 C20 -1.3(4) . . . . ?
Co1 N1 C15 C20 175.72(19) . . . . ?
C12 N1 C15 C25 176.3(2) . . . . ?
Co1 N1 C15 C25 -6.7(3) . . . . ?
C31 C4 C16 C10 -121.9(3) . . . . ?
C7 C4 C16 C10 59.0(3) . . . . ?
C31 C4 C16 C18 -2.3(4) . . . . ?
C7 C4 C16 C18 178.7(2) . . . . ?
C31 C4 C16 C13 117.0(3) . . . . ?
C7 C4 C16 C13 -62.0(3) . . . . ?
C9 N4 C17 C22 0.0(4) . . . . ?
C9 N4 C17 C30 -178.4(3) . . . . ?
N4 C9 C19 C28 1.4(5) . . . . ?
C5 C9 C19 C28 -178.0(3) . . . . ?
N1 C15 C20 C33 2.7(4) . . . . ?
C25 C15 C20 C33 -174.7(3) . . . . ?
O1 C1 C21 C32 -177.0(3) . . . . ?
C7 C1 C21 C32 1.4(4) . . . . ?
O1 C1 C21 C27 2.1(4) . . . . ?
C7 C1 C21 C27 -179.5(2) . . . . ?
N4 C17 C22 C28 0.8(5) . . . . ?
C30 C17 C22 C28 179.1(3) . . . . ?
C6 N2 C23 C12 67.7(3) . . . . ?
C5 N2 C23 C12 -166.1(2) . . . . ?
Co1 N2 C23 C12 -46.1(2) . . . . ?
N1 C12 C23 N2 33.0(3) . . . . ?
C29 C12 C23 N2 -147.6(3) . . . . ?
C32 C21 C27 C24 115.5(3) . . . . ?
C1 C21 C27 C24 -63.6(4) . . . . ?
C32 C21 C27 C26 -123.0(3) . . . . ?
C1 C21 C27 C26 58.0(4) . . . . ?
C32 C21 C27 C34 -2.9(5) . . . . ?
C1 C21 C27 C34 178.1(3) . . . . ?
C17 C22 C28 C19 -0.5(6) . . . . ?
C9 C19 C28 C22 -0.5(6) . . . . ?
N1 C12 C29 C33 2.0(5) . . . . ?
C23 C12 C29 C33 -177.3(3) . . . . ?
C7 C4 C31 C32 2.4(5) . . . . ?
C16 C4 C31 C32 -176.7(3) . . . . ?
C4 C31 C32 C21 -0.7(6) . . . . ?
C1 C21 C32 C31 -1.3(6) . . . . ?
C27 C21 C32 C31 179.7(4) . . . . ?
C15 C20 C33 C29 -1.7(5) . . . . ?
C12 C29 C33 C20 -0.6(6) . . . . ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.076

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

data_2_292
_database_code_depnum_ccdc_archive 'CCDC 2204053'
loop_
_audit_author_name
_audit_author_address
'Denis Korchagin'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34.53 H42 Co F6 N4 O2.53 P'
_chemical_formula_weight         757.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.7477(2)
_cell_length_b                   10.1501(3)
_cell_length_c                   19.8757(6)
_cell_angle_alpha                90.741(3)
_cell_angle_beta                 95.833(2)
_cell_angle_gamma                101.638(3)
_cell_volume                     1718.53(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(1)
_cell_measurement_reflns_used    6928
_cell_measurement_theta_min      3.3690
_cell_measurement_theta_max      30.8500

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             787
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_min  0.99035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.940
_oxdiff_exptl_absorpt_empirical_full_max 1.104
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      85(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            17694
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.814
_diffrn_reflns_theta_max         29.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9409
_reflns_number_gt                7368
_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       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)²+2.3817P] 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         9409
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1842
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.53888(5) 0.40451(4) 0.23858(2) 0.02089(12) Uani 1 1 d . . . . .
P1 P 0.08545(11) 0.85044(10) 0.10110(5) 0.0349(2) Uani 1 1 d . . . . .
F2 F 0.2638(3) 0.8715(3) 0.12711(15) 0.0633(8) Uani 1 1 d . . . . .
F3 F 0.1249(4) 0.9742(3) 0.05298(14) 0.0697(8) Uani 1 1 d . . . . .
O1 O 0.5962(3) 0.3357(2) 0.32613(12) 0.0295(5) Uani 1 1 d . . . . .
O2 O 0.6616(3) 0.5732(2) 0.27844(12) 0.0317(5) Uani 1 1 d . . . . .
F4 F 0.0625(3) 0.9551(3) 0.15898(13) 0.0555(7) Uani 1 1 d . . . . .
F5 F 0.0399(4) 0.7314(3) 0.14897(17) 0.0796(10) Uani 1 1 d . . . . .
F6 F -0.0984(3) 0.8361(4) 0.07665(17) 0.0865(11) Uani 1 1 d . . . . .
N1 N 0.7214(3) 0.3557(3) 0.19661(13) 0.0278(6) Uani 1 1 d . . . . .
N2 N 0.3174(3) 0.3972(2) 0.27040(12) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.6689(3) 0.4325(3) 0.37076(16) 0.0235(6) Uani 1 1 d . . . . .
N3 N 0.4534(3) 0.4527(3) 0.14259(12) 0.0222(5) Uani 1 1 d . . . . .
C23 C 0.7053(4) 0.2231(3) 0.18350(16) 0.0273(6) Uani 1 1 d . . . . .
F1 F 0.0969(4) 0.7502(4) 0.04080(16) 0.0808(10) Uani 1 1 d . . . . .
N4 N 0.4380(3) 0.2121(3) 0.20937(13) 0.0236(5) Uani 1 1 d . . . . .
C12 C 0.7074(4) 0.8680(3) 0.33057(18) 0.0339(7) Uani 1 1 d . . . . .
H12A H 0.646734 0.806378 0.294647 0.051 Uiso 1 1 calc R U . . .
H12B H 0.642162 0.874687 0.367238 0.051 Uiso 1 1 calc R U . . .
H12C H 0.740572 0.957217 0.312254 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7041(4) 0.1629(3) 0.43906(19) 0.0331(8) Uani 1 1 d . . . . .
H8A H 0.678194 0.159563 0.389842 0.050 Uiso 1 1 calc R U . . .
H8B H 0.818420 0.181601 0.449821 0.050 Uiso 1 1 calc R U . . .
H8C H 0.658753 0.076202 0.457316 0.050 Uiso 1 1 calc R U . . .
C18 C 0.0265(4) 0.3393(4) 0.32055(17) 0.0322(7) Uani 1 1 d . . . . .
H18A H -0.071654 0.319999 0.338729 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7009(4) 0.4098(3) 0.44007(17) 0.0283(7) Uani 1 1 d . . . . .
C22 C 0.5683(4) 0.1373(3) 0.21205(17) 0.0284(6) Uani 1 1 d . . . . .
H22A H 0.533966 0.051509 0.185349 0.034 Uiso 1 1 calc R U . . .
H22B H 0.598726 0.116364 0.259435 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9435(4) 0.9133(3) 0.41377(18) 0.0339(7) Uani 1 1 d . . . . .
H14A H 1.037185 0.881433 0.432307 0.051 Uiso 1 1 calc R U . . .
H14B H 0.975009 1.002154 0.394872 0.051 Uiso 1 1 calc R U . . .
H14C H 0.876599 0.919625 0.449856 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1019(4) 0.4699(3) 0.31356(16) 0.0291(7) Uani 1 1 d . . . . .
H19A H 0.055822 0.541724 0.327158 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8021(4) 0.6720(3) 0.38487(17) 0.0269(6) Uani 1 1 d . . . . .
C11 C 0.8526(4) 0.8144(3) 0.35807(17) 0.0287(7) Uani 1 1 d . . . . .
C20 C 0.2459(4) 0.4982(3) 0.28660(15) 0.0232(6) Uani 1 1 d . . . . .
C7 C 0.6368(4) 0.2746(3) 0.47066(17) 0.0288(7) Uani 1 1 d . . . . .
C17 C 0.0957(4) 0.2365(3) 0.30068(17) 0.0297(7) Uani 1 1 d . . . . .
H17A H 0.044287 0.145119 0.303221 0.036 Uiso 1 1 calc R U . . .
C34 C 0.5723(4) 0.6957(3) 0.14410(16) 0.0309(7) Uani 1 1 d . . . . .
H34A H 0.564934 0.772872 0.115714 0.046 Uiso 1 1 calc R U . . .
H34B H 0.542895 0.713508 0.189105 0.046 Uiso 1 1 calc R U . . .
H34C H 0.680322 0.681352 0.148248 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7922(4) 0.5175(3) 0.47894(17) 0.0288(7) Uani 1 1 d . . . . .
H5A H 0.821915 0.505085 0.525369 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3272(4) 0.1614(3) 0.25940(18) 0.0293(7) Uani 1 1 d . . . . .
H15A H 0.385605 0.135431 0.300730 0.035 Uiso 1 1 calc R U . . .
H15B H 0.250994 0.080699 0.240205 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6792(5) 0.2772(4) 0.54722(19) 0.0394(9) Uani 1 1 d . . . . .
H10A H 0.636196 0.189142 0.564759 0.059 Uiso 1 1 calc R U . . .
H10B H 0.793612 0.297536 0.557474 0.059 Uiso 1 1 calc R U . . .
H10C H 0.634874 0.346491 0.568536 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7124(4) 0.5634(3) 0.34374(16) 0.0248(6) Uani 1 1 d . . . . .
C21 C 0.3208(4) 0.6391(3) 0.27292(18) 0.0301(7) Uani 1 1 d . . . . .
H21A H 0.256071 0.700496 0.287199 0.045 Uiso 1 1 calc R U . . .
H21B H 0.425385 0.662206 0.298169 0.045 Uiso 1 1 calc R U . . .
H21C H 0.330348 0.647370 0.224374 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2413(3) 0.2692(3) 0.27703(16) 0.0239(6) Uani 1 1 d . . . . .
C4 C 0.8418(4) 0.6441(3) 0.45182(17) 0.0288(7) Uani 1 1 d . . . . .
H4A H 0.905384 0.713777 0.480574 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8085(4) 0.1730(4) 0.1469(2) 0.0421(9) Uani 1 1 d . . . . .
H24A H 0.796806 0.078970 0.138338 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4644(4) 0.5735(3) 0.11262(16) 0.0276(6) Uani 1 1 d . . . . .
C29 C 0.3650(3) 0.3418(3) 0.10903(15) 0.0239(6) Uani 1 1 d . . . . .
C31 C 0.2865(5) 0.4708(5) 0.01837(19) 0.0506(11) Uani 1 1 d . . . . .
H31A H 0.226518 0.478012 -0.023537 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3784(5) 0.5832(4) 0.05118(19) 0.0449(9) Uani 1 1 d . . . . .
H32A H 0.382999 0.668613 0.031575 0.054 Uiso 1 1 calc R U . . .
C13 C 0.9576(5) 0.8105(3) 0.3008(2) 0.0388(9) Uani 1 1 d . . . . .
H13A H 0.900827 0.747472 0.264623 0.058 Uiso 1 1 calc R U . . .
H13B H 0.985375 0.900629 0.282760 0.058 Uiso 1 1 calc R U . . .
H13C H 1.053384 0.781008 0.318519 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2820(4) 0.3472(4) 0.04684(16) 0.0352(8) Uani 1 1 d . . . . .
H30A H 0.222924 0.267401 0.024011 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8411(4) 0.4440(4) 0.17442(18) 0.0390(8) Uani 1 1 d . . . . .
H27A H 0.852182 0.537401 0.184443 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4563(4) 0.2431(4) 0.4571(2) 0.0390(9) Uani 1 1 d . . . . .
H9A H 0.425421 0.240756 0.408200 0.058 Uiso 1 1 calc R U . . .
H9B H 0.414461 0.155471 0.475328 0.058 Uiso 1 1 calc R U . . .
H9C H 0.414147 0.313007 0.479047 0.058 Uiso 1 1 calc R U . . .
C26 C 0.9475(5) 0.4004(5) 0.1374(2) 0.0505(11) Uani 1 1 d . . . . .
H26A H 1.031732 0.462866 0.121870 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3573(4) 0.2079(3) 0.13976(18) 0.0333(7) Uani 1 1 d . . . . .
H28A H 0.245656 0.164149 0.140640 0.040 Uiso 1 1 calc R U . . .
H28B H 0.404471 0.151007 0.110396 0.040 Uiso 1 1 calc R U . . .
C25 C 0.9292(5) 0.2639(5) 0.1233(2) 0.0515(11) Uani 1 1 d . . . . .
H25A H 1.000332 0.232471 0.097049 0.062 Uiso 1 1 calc R U . . .
O3 O 0.500000 0.000000 0.000000 0.160(5) Uiso 0.977(19) 2 d S . P . .
C35 C 0.5846(11) 0.0924(10) 0.0311(5) 0.050(2) Uiso 0.488(10) 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
Co1 O2 1.939(3) . ?
Co1 O1 1.940(2) . ?
Co1 N1 2.017(3) . ?
Co1 N4 2.025(3) . ?
Co1 N3 2.079(2) . ?
Co1 N2 2.086(2) . ?
P1 F5 1.561(3) . ?
P1 F2 1.563(3) . ?
P1 F1 1.586(3) . ?
P1 F3 1.593(3) . ?
P1 F6 1.609(3) . ?
P1 F4 1.611(3) . ?
O1 C1 1.329(4) . ?
O2 C2 1.340(4) . ?
N1 C23 1.344(4) . ?
N1 C27 1.348(4) . ?
N2 C16 1.349(4) . ?
N2 C20 1.355(4) . ?
C1 C6 1.409(5) . ?
C1 C2 1.434(4) . ?
N3 C29 1.355(4) . ?
N3 C33 1.360(4) . ?
C23 C24 1.383(5) . ?
C23 C22 1.499(5) . ?
N4 C15 1.484(4) . ?
N4 C28 1.484(4) . ?
N4 C22 1.489(4) . ?
C12 C11 1.534(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 C7 1.534(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 C19 1.372(5) . ?
C18 C17 1.380(5) . ?
C18 H18A 0.9500 . ?
C6 C5 1.390(5) . ?
C6 C7 1.532(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C14 C11 1.528(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 C20 1.397(4) . ?
C19 H19A 0.9500 . ?
C3 C4 1.388(5) . ?
C3 C2 1.413(5) . ?
C3 C11 1.543(4) . ?
C11 C13 1.538(4) . ?
C20 C21 1.489(4) . ?
C7 C10 1.528(5) . ?
C7 C9 1.542(5) . ?
C17 C16 1.382(4) . ?
C17 H17A 0.9500 . ?
C34 C33 1.487(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C5 C4 1.404(4) . ?
C5 H5A 0.9500 . ?
C15 C16 1.503(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C4 H4A 0.9500 . ?
C24 C25 1.380(6) . ?
C24 H24A 0.9500 . ?
C33 C32 1.383(5) . ?
C29 C30 1.376(4) . ?
C29 C28 1.489(5) . ?
C31 C32 1.370(6) . ?
C31 C30 1.378(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C30 H30A 0.9500 . ?
C27 C26 1.379(6) . ?
C27 H27A 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C26 C25 1.384(7) . ?
C26 H26A 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C25 H25A 0.9500 . ?
O3 C35 1.192(10) . ?
O3 C35 1.192(10) 2_655 ?

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
O2 Co1 O1 83.31(10) . . ?
O2 Co1 N1 93.71(10) . . ?
O1 Co1 N1 93.90(10) . . ?
O2 Co1 N4 169.04(10) . . ?
O1 Co1 N4 86.97(10) . . ?
N1 Co1 N4 81.88(11) . . ?
O2 Co1 N3 104.63(10) . . ?
O1 Co1 N3 171.78(10) . . ?
N1 Co1 N3 87.79(10) . . ?
N4 Co1 N3 85.30(10) . . ?
O2 Co1 N2 103.53(9) . . ?
O1 Co1 N2 86.70(9) . . ?
N1 Co1 N2 162.69(11) . . ?
N4 Co1 N2 80.88(10) . . ?
N3 Co1 N2 89.31(9) . . ?
F5 P1 F2 92.72(19) . . ?
F5 P1 F1 91.66(19) . . ?
F2 P1 F1 93.95(18) . . ?
F5 P1 F3 177.39(19) . . ?
F2 P1 F3 89.29(16) . . ?
F1 P1 F3 89.86(19) . . ?
F5 P1 F6 88.2(2) . . ?
F2 P1 F6 176.86(19) . . ?
F1 P1 F6 89.03(18) . . ?
F3 P1 F6 89.75(19) . . ?
F5 P1 F4 90.06(16) . . ?
F2 P1 F4 89.97(15) . . ?
F1 P1 F4 175.64(18) . . ?
F3 P1 F4 88.28(16) . . ?
F6 P1 F4 87.02(16) . . ?
C1 O1 Co1 112.71(18) . . ?
C2 O2 Co1 112.60(19) . . ?
C23 N1 C27 120.2(3) . . ?
C23 N1 Co1 113.8(2) . . ?
C27 N1 Co1 125.5(3) . . ?
C16 N2 C20 118.2(2) . . ?
C16 N2 Co1 111.49(19) . . ?
C20 N2 Co1 130.2(2) . . ?
O1 C1 C6 122.9(3) . . ?
O1 C1 C2 115.4(3) . . ?
C6 C1 C2 121.7(3) . . ?
C29 N3 C33 118.6(3) . . ?
C29 N3 Co1 110.4(2) . . ?
C33 N3 Co1 130.8(2) . . ?
N1 C23 C24 121.7(3) . . ?
N1 C23 C22 114.2(3) . . ?
C24 C23 C22 124.0(3) . . ?
C15 N4 C28 112.0(3) . . ?
C15 N4 C22 111.0(2) . . ?
C28 N4 C22 111.0(2) . . ?
C15 N4 Co1 106.71(18) . . ?
C28 N4 Co1 109.9(2) . . ?
C22 N4 Co1 105.93(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C5 C6 C1 116.1(3) . . ?
C5 C6 C7 122.2(3) . . ?
C1 C6 C7 121.8(3) . . ?
N4 C22 C23 108.6(3) . . ?
N4 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
N4 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C4 C3 C2 116.2(3) . . ?
C4 C3 C11 121.2(3) . . ?
C2 C3 C11 122.6(3) . . ?
C14 C11 C12 107.7(3) . . ?
C14 C11 C13 108.5(3) . . ?
C12 C11 C13 108.9(3) . . ?
C14 C11 C3 111.7(3) . . ?
C12 C11 C3 110.0(3) . . ?
C13 C11 C3 110.0(2) . . ?
N2 C20 C19 120.5(3) . . ?
N2 C20 C21 118.8(3) . . ?
C19 C20 C21 120.7(3) . . ?
C10 C7 C6 112.0(3) . . ?
C10 C7 C8 108.2(3) . . ?
C6 C7 C8 110.0(2) . . ?
C10 C7 C9 107.6(3) . . ?
C6 C7 C9 108.9(3) . . ?
C8 C7 C9 110.1(3) . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
N4 C15 C16 109.6(2) . . ?
N4 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C2 C3 124.0(3) . . ?
O2 C2 C1 115.3(3) . . ?
C3 C2 C1 120.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C16 C17 123.2(3) . . ?
N2 C16 C15 116.0(3) . . ?
C17 C16 C15 120.8(3) . . ?
C3 C4 C5 122.9(3) . . ?
C3 C4 H4A 118.5 . . ?
C5 C4 H4A 118.5 . . ?
C25 C24 C23 117.8(4) . . ?
C25 C24 H24A 121.1 . . ?
C23 C24 H24A 121.1 . . ?
N3 C33 C32 120.2(3) . . ?
N3 C33 C34 120.7(3) . . ?
C32 C33 C34 119.0(3) . . ?
N3 C29 C30 122.6(3) . . ?
N3 C29 C28 119.3(3) . . ?
C30 C29 C28 118.1(3) . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C30 C31 118.6(3) . . ?
C29 C30 H30A 120.7 . . ?
C31 C30 H30A 120.7 . . ?
N1 C27 C26 120.9(4) . . ?
N1 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C26 C25 118.7(4) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
N4 C28 C29 114.7(3) . . ?
N4 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
N4 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C35 O3 C35 180.0 . 2_655 ?

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
Co1 O1 C1 C6 170.3(2) . . . . ?
Co1 O1 C1 C2 -9.3(3) . . . . ?
C27 N1 C23 C24 -0.5(5) . . . . ?
Co1 N1 C23 C24 171.5(3) . . . . ?
C27 N1 C23 C22 179.3(3) . . . . ?
Co1 N1 C23 C22 -8.8(3) . . . . ?
O1 C1 C6 C5 173.4(3) . . . . ?
C2 C1 C6 C5 -7.1(4) . . . . ?
O1 C1 C6 C7 -7.3(4) . . . . ?
C2 C1 C6 C7 172.2(2) . . . . ?
C15 N4 C22 C23 -157.5(3) . . . . ?
C28 N4 C22 C23 77.3(3) . . . . ?
Co1 N4 C22 C23 -42.0(3) . . . . ?
N1 C23 C22 N4 34.4(4) . . . . ?
C24 C23 C22 N4 -145.8(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C4 C3 C11 C14 -1.2(4) . . . . ?
C2 C3 C11 C14 178.0(3) . . . . ?
C4 C3 C11 C12 -120.8(3) . . . . ?
C2 C3 C11 C12 58.4(4) . . . . ?
C4 C3 C11 C13 119.3(3) . . . . ?
C2 C3 C11 C13 -61.5(4) . . . . ?
C16 N2 C20 C19 4.1(4) . . . . ?
Co1 N2 C20 C19 -173.4(2) . . . . ?
C16 N2 C20 C21 -173.8(3) . . . . ?
Co1 N2 C20 C21 8.7(4) . . . . ?
C18 C19 C20 N2 -3.6(5) . . . . ?
C18 C19 C20 C21 174.2(3) . . . . ?
C5 C6 C7 C10 2.6(4) . . . . ?
C1 C6 C7 C10 -176.6(3) . . . . ?
C5 C6 C7 C8 -117.7(3) . . . . ?
C1 C6 C7 C8 63.0(4) . . . . ?
C5 C6 C7 C9 121.5(3) . . . . ?
C1 C6 C7 C9 -57.7(4) . . . . ?
C19 C18 C17 C16 2.5(5) . . . . ?
C1 C6 C5 C4 3.7(4) . . . . ?
C7 C6 C5 C4 -175.6(3) . . . . ?
C28 N4 C15 C16 -79.2(3) . . . . ?
C22 N4 C15 C16 156.1(3) . . . . ?
Co1 N4 C15 C16 41.2(3) . . . . ?
Co1 O2 C2 C3 -179.0(2) . . . . ?
Co1 O2 C2 C1 0.8(3) . . . . ?
C4 C3 C2 O2 178.7(3) . . . . ?
C11 C3 C2 O2 -0.6(4) . . . . ?
C4 C3 C2 C1 -1.1(4) . . . . ?
C11 C3 C2 C1 179.7(2) . . . . ?
O1 C1 C2 O2 5.7(4) . . . . ?
C6 C1 C2 O2 -173.9(2) . . . . ?
O1 C1 C2 C3 -174.5(2) . . . . ?
C6 C1 C2 C3 5.9(4) . . . . ?
C20 N2 C16 C17 -1.2(5) . . . . ?
Co1 N2 C16 C17 176.7(3) . . . . ?
C20 N2 C16 C15 -179.1(3) . . . . ?
Co1 N2 C16 C15 -1.2(3) . . . . ?
C18 C17 C16 N2 -2.1(5) . . . . ?
C18 C17 C16 C15 175.6(3) . . . . ?
N4 C15 C16 N2 -26.8(4) . . . . ?
N4 C15 C16 C17 155.3(3) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C11 C3 C4 C5 177.0(3) . . . . ?
C6 C5 C4 C3 0.9(5) . . . . ?
N1 C23 C24 C25 -0.7(5) . . . . ?
C22 C23 C24 C25 179.6(3) . . . . ?
C29 N3 C33 C32 4.3(4) . . . . ?
Co1 N3 C33 C32 -170.7(3) . . . . ?
C29 N3 C33 C34 -173.8(3) . . . . ?
Co1 N3 C33 C34 11.3(4) . . . . ?
C33 N3 C29 C30 -2.1(4) . . . . ?
Co1 N3 C29 C30 173.8(2) . . . . ?
C33 N3 C29 C28 177.3(3) . . . . ?
Co1 N3 C29 C28 -6.8(3) . . . . ?
C30 C31 C32 C33 -0.8(7) . . . . ?
N3 C33 C32 C31 -2.9(6) . . . . ?
C34 C33 C32 C31 175.3(4) . . . . ?
N3 C29 C30 C31 -1.5(5) . . . . ?
C28 C29 C30 C31 179.1(4) . . . . ?
C32 C31 C30 C29 2.9(6) . . . . ?
C23 N1 C27 C26 0.8(5) . . . . ?
Co1 N1 C27 C26 -170.1(3) . . . . ?
N1 C27 C26 C25 0.1(6) . . . . ?
C15 N4 C28 C29 116.9(3) . . . . ?
C22 N4 C28 C29 -118.4(3) . . . . ?
Co1 N4 C28 C29 -1.5(3) . . . . ?
N3 C29 C28 N4 5.8(4) . . . . ?
C30 C29 C28 N4 -174.7(3) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C27 C26 C25 C24 -1.2(6) . . . . ?

_refine_diff_density_max         1.159
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_3_240
_database_code_depnum_ccdc_archive 'CCDC 2204054'
loop_
_audit_author_name
_audit_author_address
'Denis Korchagin'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H70 B Co N4 O5'
_chemical_formula_weight         1008.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.2084(7)
_cell_length_b                   19.1822(7)
_cell_length_c                   37.2725(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10873.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    240(1)
_cell_measurement_reflns_used    9090
_cell_measurement_theta_min      3.2280
_cell_measurement_theta_max      26.6720

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             4288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_min  0.65515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.666
_oxdiff_exptl_absorpt_empirical_full_max 1.224
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      240(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            47859
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.882
_diffrn_reflns_theta_max         26.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11043
_reflns_number_gt                5143
_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       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1608P)²+0.6370P] 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         11043
_refine_ls_number_parameters     604
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1062
_refine_ls_wR_factor_ref         0.3434
_refine_ls_wR_factor_gt          0.2889
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.109
_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
Co1 Co 0.16647(5) 0.00937(4) 0.10310(2) 0.0553(3) Uani 1 1 d . . . . .
O1 O 0.1775(2) 0.09096(19) 0.14272(10) 0.0517(9) Uani 1 1 d . . . . .
O2 O 0.1027(3) -0.02955(18) 0.14358(10) 0.0581(10) Uani 1 1 d . . . . .
N1 N 0.1619(3) -0.0695(3) 0.06089(17) 0.0801(18) Uani 1 1 d . . . . .
N2 N 0.3064(4) 0.0091(3) 0.11404(16) 0.0798(18) Uani 1 1 d . . . . .
N3 N 0.2139(4) 0.0647(4) 0.05625(14) 0.0871(18) Uani 1 1 d . . . . .
N4 N 0.0612(3) 0.0779(3) 0.08784(14) 0.0661(14) Uani 1 1 d . . . . .
C1 C 0.1820(5) 0.1387(4) 0.0614(2) 0.093(2) Uani 1 1 d . . . . .
H1A H 0.217139 0.161872 0.079514 0.111 Uiso 1 1 calc R U . . .
H1B H 0.187578 0.164418 0.039087 0.111 Uiso 1 1 calc R U . . .
C2 C 0.1726(5) 0.0335(5) 0.0241(2) 0.097(2) Uani 1 1 d . U . . .
H2A H 0.206134 0.045846 0.002882 0.116 Uiso 1 1 calc R U . . .
H2B H 0.113389 0.051490 0.021264 0.116 Uiso 1 1 calc R U . . .
C3 C 0.1699(4) -0.0426(5) 0.02803(19) 0.084(2) Uani 1 1 d . . . . .
C4 C 0.1742(5) -0.0836(6) -0.0025(3) 0.111(3) Uani 1 1 d . U . . .
H4A H 0.181383 -0.064367 -0.025171 0.133 Uiso 1 1 calc R U . . .
C5 C 0.1677(6) -0.1520(6) 0.0025(3) 0.126(3) Uani 1 1 d . U . . .
H5A H 0.168919 -0.180003 -0.017900 0.152 Uiso 1 1 calc R U . . .
C6 C 0.1590(5) -0.1854(5) 0.0355(3) 0.115(3) Uani 1 1 d . U . . .
H6A H 0.208423 -0.216742 0.038744 0.138 Uiso 1 1 calc R U . . .
H6B H 0.105917 -0.213443 0.035157 0.138 Uiso 1 1 calc R U . . .
C7 C 0.1551(5) -0.1387(5) 0.0656(2) 0.092(2) Uani 1 1 d . U . . .
C8 C 0.1453(6) -0.1672(5) 0.1023(3) 0.117(3) Uani 1 1 d . U . . .
H8A H 0.141227 -0.217116 0.101131 0.175 Uiso 1 1 calc R U . . .
H8B H 0.195393 -0.154288 0.116462 0.175 Uiso 1 1 calc R U . . .
H8C H 0.092890 -0.148752 0.113053 0.175 Uiso 1 1 calc R U . . .
C9 C 0.0880(5) 0.1364(4) 0.07277(19) 0.0797(19) Uani 1 1 d . . . . .
C10 C 0.0319(6) 0.1948(5) 0.0697(2) 0.104(3) Uani 1 1 d . . . . .
H10A H 0.050059 0.235405 0.058203 0.125 Uiso 1 1 calc R U . . .
C11 C -0.0472(6) 0.1894(5) 0.0837(2) 0.101(3) Uani 1 1 d . U . . .
H11A H -0.084550 0.227562 0.081941 0.121 Uiso 1 1 calc R U . . .
C12 C -0.0771(5) 0.1325(5) 0.1003(2) 0.099(3) Uani 1 1 d . U . . .
H12A H -0.132212 0.132430 0.111105 0.119 Uiso 1 1 calc R U . . .
C13 C -0.0251(4) 0.0744(4) 0.10105(17) 0.078(2) Uani 1 1 d . . . . .
H13A H -0.046840 0.032728 0.110267 0.094 Uiso 1 1 calc R U . . .
C14 C 0.3500(4) 0.0501(5) 0.0906(2) 0.098(3) Uani 1 1 d . . . . .
C15 C 0.4293(5) 0.0841(6) 0.0985(3) 0.126(4) Uani 1 1 d . . . . .
H15A H 0.455103 0.115306 0.082528 0.152 Uiso 1 1 calc R U . . .
C16 C 0.4659(6) 0.0690(6) 0.1305(3) 0.110(3) Uani 1 1 d . U . . .
H16A H 0.519824 0.089010 0.136133 0.132 Uiso 1 1 calc R U . . .
C17 C 0.4289(5) 0.0269(5) 0.1543(3) 0.093(2) Uani 1 1 d . . . . .
H17A H 0.455710 0.017181 0.176194 0.112 Uiso 1 1 calc R U . . .
C18 C 0.3456(5) -0.0028(4) 0.1449(2) 0.087(3) Uani 1 1 d . . . . .
C19 C 0.3037(6) -0.0507(4) 0.1701(3) 0.116(3) Uani 1 1 d . . . . .
H19A H 0.339074 -0.054541 0.191345 0.174 Uiso 1 1 calc R U . . .
H19B H 0.246526 -0.033276 0.176404 0.174 Uiso 1 1 calc R U . . .
H19C H 0.297791 -0.095777 0.159175 0.174 Uiso 1 1 calc R U . . .
C20 C 0.0873(4) 0.0114(3) 0.17161(15) 0.0503(13) Uani 1 1 d . . . . .
C21 C 0.1347(3) 0.0790(3) 0.17019(15) 0.0490(13) Uani 1 1 d . . . . .
C22 C 0.1321(4) 0.1307(3) 0.19903(15) 0.0535(14) Uani 1 1 d . . . . .
C23 C 0.0829(4) 0.1119(3) 0.22771(17) 0.0683(17) Uani 1 1 d . . . . .
C24 C 0.0312(4) 0.0443(3) 0.23082(16) 0.0623(15) Uani 1 1 d . . . . .
C25 C 0.0344(4) -0.0046(3) 0.19973(16) 0.0618(16) Uani 1 1 d . . . . .
C26 C -0.0157(5) -0.0758(4) 0.20102(19) 0.084(2) Uani 1 1 d . . . . .
C27 C 0.0535(6) -0.1342(4) 0.2038(2) 0.113(3) Uani 1 1 d . . . . .
H27A H 0.093809 -0.130651 0.184016 0.169 Uiso 1 1 calc R U . . .
H27B H 0.085157 -0.129678 0.225924 0.169 Uiso 1 1 calc R U . . .
H27C H 0.024693 -0.178709 0.203042 0.169 Uiso 1 1 calc R U . . .
C28 C -0.0700(5) -0.0859(4) 0.1663(2) 0.104(3) Uani 1 1 d . . . . .
H28A H -0.031960 -0.081941 0.145812 0.156 Uiso 1 1 calc R U . . .
H28B H -0.096674 -0.131278 0.166478 0.156 Uiso 1 1 calc R U . . .
H28C H -0.114929 -0.050896 0.164987 0.156 Uiso 1 1 calc R U . . .
C29 C -0.0795(6) -0.0826(4) 0.2330(2) 0.116(3) Uani 1 1 d . . . . .
H29A H -0.123121 -0.046518 0.231703 0.174 Uiso 1 1 calc R U . . .
H29B H -0.107827 -0.127334 0.232185 0.174 Uiso 1 1 calc R U . . .
H29C H -0.047363 -0.078303 0.255068 0.174 Uiso 1 1 calc R U . . .
C30 C 0.1866(5) 0.1993(3) 0.19460(19) 0.0731(19) Uani 1 1 d . . . . .
C31 C 0.1504(6) 0.2378(4) 0.1617(3) 0.113(3) Uani 1 1 d . . . . .
H31A H 0.154672 0.208243 0.141020 0.169 Uiso 1 1 calc R U . . .
H31B H 0.089927 0.249808 0.165789 0.169 Uiso 1 1 calc R U . . .
H31C H 0.183933 0.279512 0.157788 0.169 Uiso 1 1 calc R U . . .
C32 C 0.2830(5) 0.1822(4) 0.1895(2) 0.104(3) Uani 1 1 d . . . . .
H32A H 0.289598 0.150341 0.169856 0.157 Uiso 1 1 calc R U . . .
H32B H 0.315046 0.224208 0.184554 0.157 Uiso 1 1 calc R U . . .
H32C H 0.305591 0.161154 0.211032 0.157 Uiso 1 1 calc R U . . .
C33 C 0.1772(6) 0.2497(5) 0.2258(3) 0.125(3) Uani 1 1 d . U . . .
H33A H 0.198994 0.228170 0.247316 0.188 Uiso 1 1 calc R U . . .
H33B H 0.210345 0.291196 0.220945 0.188 Uiso 1 1 calc R U . . .
H33C H 0.116339 0.261492 0.228946 0.188 Uiso 1 1 calc R U . . .
O3 O 0.0573(3) 0.0111(2) 0.26310(11) 0.0756(13) Uani 1 1 d . . . . .
O4 O -0.0565(3) 0.0639(3) 0.23959(13) 0.0846(14) Uani 1 1 d . . . . .
O5 O 0.1049(10) 0.1467(9) 0.2592(4) 0.095(5) Uani 0.5 1 d . . P A 1
O5' O 0.0554(11) 0.1660(10) 0.2495(5) 0.111(6) Uani 0.5 1 d . . P A 2
C37 C 0.3102(5) 0.0594(6) 0.0537(2) 0.112(3) Uani 1 1 d . U . . .
H37A H 0.333642 0.101231 0.042694 0.134 Uiso 1 1 calc R U . . .
H37B H 0.325806 0.019956 0.038710 0.134 Uiso 1 1 calc R U . . .
C35 C 0.1481(6) -0.0046(4) 0.2649(2) 0.092(2) Uani 1 1 d . . . . .
H35A H 0.160763 -0.026895 0.287420 0.137 Uiso 1 1 calc R U . . .
H35B H 0.163521 -0.035332 0.245600 0.137 Uiso 1 1 calc R U . . .
H35C H 0.181497 0.037651 0.263048 0.137 Uiso 1 1 calc R U . . .
C36 C -0.1030(5) 0.0958(5) 0.2110(2) 0.108(3) Uani 1 1 d . . . . .
H36A H -0.161279 0.107554 0.218806 0.161 Uiso 1 1 calc R U . . .
H36B H -0.072759 0.137318 0.203647 0.161 Uiso 1 1 calc R U . . .
H36C H -0.106430 0.064003 0.191133 0.161 Uiso 1 1 calc R U . . .
C62 C 0.0350(6) 0.1570(5) 0.2858(2) 0.121(3) Uani 1 1 d . . . . .
H62A H 0.058195 0.181512 0.306125 0.181 Uiso 1 1 calc R U . A 1
H62B H -0.011749 0.183737 0.275251 0.181 Uiso 1 1 calc R U . A 1
H62C H 0.012769 0.112518 0.293293 0.181 Uiso 1 1 calc R U . A 1
B1 B 0.8375(4) 0.4043(3) 0.09036(19) 0.0520(16) Uani 1 1 d . . . . .
C38 C 0.8485(4) 0.5409(3) 0.07359(19) 0.0701(17) Uani 1 1 d . . . . .
H38A H 0.867852 0.526574 0.051098 0.084 Uiso 1 1 calc R U . . .
C39 C 0.8392(4) 0.6123(3) 0.0798(2) 0.078(2) Uani 1 1 d . . . . .
H39A H 0.849685 0.644389 0.061590 0.093 Uiso 1 1 calc R U . . .
C40 C 0.8146(4) 0.6338(4) 0.1130(2) 0.079(2) Uani 1 1 d . . . . .
H40A H 0.810453 0.681238 0.117954 0.095 Uiso 1 1 calc R U . . .
C41 C 0.7958(4) 0.5863(3) 0.13921(19) 0.0688(17) Uani 1 1 d . . . . .
H41A H 0.778707 0.601119 0.161914 0.083 Uiso 1 1 calc R U . . .
C42 C 0.8023(4) 0.5165(3) 0.13173(17) 0.0574(15) Uani 1 1 d . . . . .
H42A H 0.786900 0.484915 0.149581 0.069 Uiso 1 1 calc R U . . .
C43 C 0.8307(3) 0.4904(3) 0.09892(14) 0.0458(13) Uani 1 1 d . . . . .
C44 C 0.8463(4) 0.3621(3) 0.12777(16) 0.0551(14) Uani 1 1 d . . . . .
C45 C 0.9113(5) 0.3748(5) 0.1534(2) 0.104(3) Uani 1 1 d . . . . .
H45A H 0.951465 0.410141 0.148605 0.124 Uiso 1 1 calc R U . . .
C46 C 0.9206(6) 0.3393(5) 0.1852(2) 0.106(3) Uani 1 1 d . . . . .
H46A H 0.967562 0.348570 0.200499 0.127 Uiso 1 1 calc R U . . .
C47 C 0.8596(7) 0.2902(4) 0.1939(2) 0.101(3) Uani 1 1 d . . . . .
H47A H 0.864613 0.265108 0.215138 0.121 Uiso 1 1 calc R U . . .
C48 C 0.7931(7) 0.2784(5) 0.1718(2) 0.117(3) Uani 1 1 d . U . . .
H48A H 0.750509 0.245876 0.178115 0.141 Uiso 1 1 calc R U . . .
C49 C 0.7853(6) 0.3138(4) 0.13918(19) 0.098(2) Uani 1 1 d . U . . .
H49A H 0.737097 0.304414 0.124612 0.117 Uiso 1 1 calc R U . . .
C50 C 0.7480(5) 0.3808(4) 0.0697(2) 0.0873(10) Uani 1 1 d . . . . .
C51 C 0.6692(5) 0.4190(4) 0.0712(2) 0.0873(10) Uani 1 1 d . . . . .
H51A H 0.669616 0.461481 0.083252 0.105 Uiso 1 1 calc R U . . .
C52 C 0.5905(5) 0.3969(4) 0.05570(19) 0.0873(10) Uani 1 1 d . . . . .
H52A H 0.539849 0.424025 0.057075 0.105 Uiso 1 1 calc R U . . .
C53 C 0.5904(5) 0.3329(4) 0.03809(19) 0.0873(10) Uani 1 1 d . . . . .
H53A H 0.538378 0.315328 0.028583 0.105 Uiso 1 1 calc R U . . .
C54 C 0.6646(5) 0.2968(4) 0.0349(2) 0.0873(10) Uani 1 1 d . . . . .
H54A H 0.664671 0.255348 0.021931 0.105 Uiso 1 1 calc R U . . .
C55 C 0.7403(5) 0.3196(4) 0.05020(19) 0.0873(10) Uani 1 1 d . . . . .
H55A H 0.790387 0.292301 0.047432 0.105 Uiso 1 1 calc R U . . .
C56 C 0.9254(6) 0.3940(6) 0.0655(3) 0.1212(14) Uani 1 1 d . . . . .
C57 C 0.9260(6) 0.3923(5) 0.0305(2) 0.1212(14) Uani 1 1 d . U . . .
H57A H 0.871930 0.391196 0.018884 0.145 Uiso 1 1 calc R U . . .
C58 C 1.0044(6) 0.3919(6) 0.0085(2) 0.1212(14) Uani 1 1 d . . . . .
H58A H 0.999823 0.400368 -0.015999 0.145 Uiso 1 1 calc R U . . .
C59 C 1.0771(5) 0.3804(4) 0.0219(3) 0.105(3) Uani 1 1 d . . . . .
H59A H 1.126190 0.372700 0.007553 0.126 Uiso 1 1 calc R U . . .
C60 C 1.0829(6) 0.3793(5) 0.0574(3) 0.1212(14) Uani 1 1 d . . . . .
H60A H 1.137631 0.373956 0.068169 0.145 Uiso 1 1 calc R U . . .
C61 C 1.0085(5) 0.3861(5) 0.0786(2) 0.1212(14) Uani 1 1 d . . . . .
H61A H 1.015773 0.385192 0.103393 0.145 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.943(4) . ?
Co1 O1 2.159(4) . ?
Co1 N4 2.148(5) . ?
Co1 N3 2.167(6) . ?
Co1 N1 2.183(6) . ?
Co1 N2 2.167(6) . ?
O1 C21 1.235(6) . ?
O2 C20 1.328(6) . ?
N1 C7 1.344(10) . ?
N1 C3 1.334(9) . ?
N2 C18 1.315(9) . ?
N2 C14 1.351(11) . ?
N3 C37 1.471(9) . ?
N3 C2 1.480(9) . ?
N3 C1 1.511(9) . ?
N4 C9 1.319(8) . ?
N4 C13 1.404(8) . ?
C1 C9 1.492(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.469(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.384(10) . ?
C4 C5 1.327(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.395(13) . ?
C5 H5A 0.9300 . ?
C6 C7 1.437(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.479(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.414(10) . ?
C10 C11 1.315(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.334(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.368(10) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.401(11) . ?
C14 C37 1.511(11) . ?
C15 C16 1.350(12) . ?
C15 H15A 0.9300 . ?
C16 C17 1.325(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.433(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.462(12) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.356(8) . ?
C20 C21 1.484(8) . ?
C21 C22 1.464(7) . ?
C22 C23 1.354(8) . ?
C22 C30 1.563(8) . ?
C23 O5' 1.384(18) . ?
C23 O5 1.391(17) . ?
C23 C24 1.521(8) . ?
C24 O3 1.418(7) . ?
C24 O4 1.424(7) . ?
C24 C25 1.490(8) . ?
C25 C26 1.564(9) . ?
C26 C29 1.544(10) . ?
C26 C27 1.541(10) . ?
C26 C28 1.548(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C33 1.520(10) . ?
C30 C31 1.533(11) . ?
C30 C32 1.515(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O3 C35 1.414(9) . ?
O4 C36 1.417(8) . ?
O5 C62 1.466(18) . ?
O5' C62 1.397(19) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
B1 C50 1.628(9) . ?
B1 C56 1.639(10) . ?
B1 C44 1.618(9) . ?
B1 C43 1.686(8) . ?
C38 C43 1.380(8) . ?
C38 C39 1.396(9) . ?
C38 H38A 0.9300 . ?
C39 C40 1.358(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.367(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.370(8) . ?
C41 H41A 0.9300 . ?
C42 C43 1.390(7) . ?
C42 H42A 0.9300 . ?
C44 C49 1.378(9) . ?
C44 C45 1.397(9) . ?
C45 C46 1.375(10) . ?
C45 H45A 0.9300 . ?
C46 C47 1.360(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.324(11) . ?
C47 H47A 0.9300 . ?
C48 C49 1.397(10) . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
C50 C51 1.406(10) . ?
C50 C55 1.385(10) . ?
C51 C52 1.396(9) . ?
C51 H51A 0.9300 . ?
C52 C53 1.393(9) . ?
C52 H52A 0.9300 . ?
C53 C54 1.329(9) . ?
C53 H53A 0.9300 . ?
C54 C55 1.358(9) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 C57 1.302(11) . ?
C56 C61 1.364(11) . ?
C57 C58 1.448(10) . ?
C57 H57A 0.9300 . ?
C58 C59 1.233(10) . ?
C58 H58A 0.9300 . ?
C59 C60 1.326(11) . ?
C59 H59A 0.9300 . ?
C60 C61 1.387(10) . ?
C60 H60A 0.9300 . ?
C61 H61A 0.9300 . ?

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
O2 Co1 O1 77.65(14) . . ?
O2 Co1 N4 93.92(19) . . ?
O1 Co1 N4 78.20(17) . . ?
O2 Co1 N3 168.6(2) . . ?
O1 Co1 N3 99.8(2) . . ?
N4 Co1 N3 74.6(2) . . ?
O2 Co1 N1 106.1(2) . . ?
O1 Co1 N1 176.1(2) . . ?
N4 Co1 N1 102.10(19) . . ?
N3 Co1 N1 76.7(3) . . ?
O2 Co1 N2 110.1(2) . . ?
O1 Co1 N2 78.26(17) . . ?
N4 Co1 N2 141.6(2) . . ?
N3 Co1 N2 80.0(2) . . ?
N1 Co1 N2 99.48(19) . . ?
C21 O1 Co1 113.0(3) . . ?
C20 O2 Co1 118.2(3) . . ?
C7 N1 C3 120.6(7) . . ?
C7 N1 Co1 126.4(6) . . ?
C3 N1 Co1 113.0(5) . . ?
C18 N2 C14 116.4(7) . . ?
C18 N2 Co1 127.6(6) . . ?
C14 N2 Co1 111.0(5) . . ?
C37 N3 C2 110.0(6) . . ?
C37 N3 C1 113.2(7) . . ?
C2 N3 C1 110.2(6) . . ?
C37 N3 Co1 110.4(5) . . ?
C2 N3 Co1 108.2(5) . . ?
C1 N3 Co1 104.6(4) . . ?
C9 N4 C13 118.7(6) . . ?
C9 N4 Co1 113.7(5) . . ?
C13 N4 Co1 125.1(5) . . ?
C9 C1 N3 108.4(6) . . ?
C9 C1 H1A 110.0 . . ?
N3 C1 H1A 110.0 . . ?
C9 C1 H1B 110.0 . . ?
N3 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N3 C2 C3 109.5(7) . . ?
N3 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
N3 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C4 122.6(9) . . ?
N1 C3 C2 118.6(7) . . ?
C4 C3 C2 118.8(8) . . ?
C5 C4 C3 116.4(10) . . ?
C5 C4 H4A 121.8 . . ?
C3 C4 H4A 121.8 . . ?
C4 C5 C6 125.7(10) . . ?
C4 C5 H5A 117.2 . . ?
C6 C5 H5A 117.2 . . ?
C5 C6 C7 114.0(9) . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N1 C7 C6 120.7(9) . . ?
N1 C7 C8 119.6(7) . . ?
C6 C7 C8 119.7(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 121.5(7) . . ?
N4 C9 C1 116.3(7) . . ?
C10 C9 C1 122.1(8) . . ?
C11 C10 C9 117.1(8) . . ?
C11 C10 H10A 121.4 . . ?
C9 C10 H10A 121.4 . . ?
C10 C11 C12 124.2(8) . . ?
C10 C11 H11A 117.9 . . ?
C12 C11 H11A 117.9 . . ?
C11 C12 C13 118.6(8) . . ?
C11 C12 H12A 120.7 . . ?
C13 C12 H12A 120.7 . . ?
N4 C13 C12 119.6(8) . . ?
N4 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
N2 C14 C15 123.9(9) . . ?
N2 C14 C37 117.4(7) . . ?
C15 C14 C37 118.7(9) . . ?
C14 C15 C16 116.1(11) . . ?
C14 C15 H15A 121.9 . . ?
C16 C15 H15A 121.9 . . ?
C17 C16 C15 123.3(10) . . ?
C17 C16 H16A 118.3 . . ?
C15 C16 H16A 118.3 . . ?
C16 C17 C18 116.9(8) . . ?
C16 C17 H17A 121.5 . . ?
C18 C17 H17A 121.5 . . ?
N2 C18 C17 123.2(9) . . ?
N2 C18 C19 118.2(8) . . ?
C17 C18 C19 118.6(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C25 125.4(5) . . ?
O2 C20 C21 113.8(5) . . ?
C25 C20 C21 120.8(5) . . ?
O1 C21 C22 119.7(5) . . ?
O1 C21 C20 116.7(5) . . ?
C22 C21 C20 123.6(5) . . ?
C23 C22 C21 114.4(5) . . ?
C23 C22 C30 127.0(5) . . ?
C21 C22 C30 118.6(5) . . ?
C22 C23 O5' 115.5(9) . . ?
C22 C23 O5 113.9(9) . . ?
C22 C23 C24 125.0(5) . . ?
O5' C23 C24 116.0(9) . . ?
O5 C23 C24 118.0(9) . . ?
O3 C24 O4 100.8(5) . . ?
O3 C24 C23 107.6(5) . . ?
O4 C24 C23 106.0(5) . . ?
O3 C24 C25 111.6(5) . . ?
O4 C24 C25 112.1(5) . . ?
C23 C24 C25 117.3(5) . . ?
C20 C25 C24 118.6(5) . . ?
C20 C25 C26 120.6(6) . . ?
C24 C25 C26 120.6(5) . . ?
C29 C26 C27 108.4(6) . . ?
C29 C26 C28 107.5(7) . . ?
C27 C26 C28 109.1(7) . . ?
C29 C26 C25 113.8(6) . . ?
C27 C26 C25 107.8(6) . . ?
C28 C26 C25 110.1(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C30 C31 105.8(6) . . ?
C33 C30 C22 113.9(6) . . ?
C31 C30 C22 107.5(6) . . ?
C33 C30 C32 108.9(7) . . ?
C31 C30 C32 110.6(6) . . ?
C22 C30 C32 110.1(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 O3 C35 114.2(5) . . ?
C24 O4 C36 114.1(5) . . ?
C23 O5 C62 117.4(13) . . ?
C23 O5' C62 122.8(14) . . ?
N3 C37 C14 110.4(6) . . ?
N3 C37 H37A 109.6 . . ?
C14 C37 H37A 109.6 . . ?
N3 C37 H37B 109.6 . . ?
C14 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C62 H62A 109.5 . . ?
O5 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O5 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C50 B1 C56 112.4(6) . . ?
C50 B1 C44 109.8(5) . . ?
C56 B1 C44 111.1(6) . . ?
C50 B1 C43 108.1(5) . . ?
C56 B1 C43 106.0(5) . . ?
C44 B1 C43 109.4(5) . . ?
C43 C38 C39 123.7(7) . . ?
C43 C38 H38A 118.1 . . ?
C39 C38 H38A 118.1 . . ?
C40 C39 C38 118.5(7) . . ?
C40 C39 H39A 120.7 . . ?
C38 C39 H39A 120.7 . . ?
C41 C40 C39 120.4(6) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C40 C41 C42 119.4(6) . . ?
C40 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
C43 C42 C41 123.6(6) . . ?
C43 C42 H42A 118.2 . . ?
C41 C42 H42A 118.2 . . ?
C38 C43 C42 114.2(5) . . ?
C38 C43 B1 123.1(5) . . ?
C42 C43 B1 122.6(5) . . ?
C49 C44 C45 112.5(6) . . ?
C49 C44 B1 123.1(6) . . ?
C45 C44 B1 124.1(6) . . ?
C46 C45 C44 125.2(7) . . ?
C46 C45 H45A 117.4 . . ?
C44 C45 H45A 117.4 . . ?
C47 C46 C45 118.5(8) . . ?
C47 C46 H46A 120.8 . . ?
C45 C46 H46A 120.8 . . ?
C48 C47 C46 119.5(8) . . ?
C48 C47 H47A 120.3 . . ?
C46 C47 H47A 120.3 . . ?
C47 C48 C49 121.5(8) . . ?
C47 C48 H48A 119.2 . . ?
C49 C48 H48A 119.2 . . ?
C44 C49 C48 122.6(7) . . ?
C44 C49 H49A 118.7 . . ?
C48 C49 H49A 118.7 . . ?
C51 C50 C55 113.1(7) . . ?
C51 C50 B1 123.2(6) . . ?
C55 C50 B1 123.6(7) . . ?
C50 C51 C52 123.8(7) . . ?
C50 C51 H51A 118.1 . . ?
C52 C51 H51A 118.1 . . ?
C53 C52 C51 117.6(8) . . ?
C53 C52 H52A 121.2 . . ?
C51 C52 H52A 121.2 . . ?
C54 C53 C52 120.1(7) . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C53 C54 C55 120.9(8) . . ?
C53 C54 H54A 119.5 . . ?
C55 C54 H54A 119.5 . . ?
C54 C55 C50 124.4(8) . . ?
C54 C55 H55A 117.8 . . ?
C50 C55 H55A 117.8 . . ?
C57 C56 C61 110.5(8) . . ?
C57 C56 B1 125.0(8) . . ?
C61 C56 B1 124.5(8) . . ?
C56 C57 C58 125.0(9) . . ?
C56 C57 H57A 117.5 . . ?
C58 C57 H57A 117.5 . . ?
C59 C58 C57 120.6(9) . . ?
C59 C58 H58A 119.7 . . ?
C57 C58 H58A 119.7 . . ?
C58 C59 C60 117.8(8) . . ?
C58 C59 H59A 121.1 . . ?
C60 C59 H59A 121.1 . . ?
C59 C60 C61 120.9(9) . . ?
C59 C60 H60A 119.6 . . ?
C61 C60 H60A 119.6 . . ?
C56 C61 C60 124.1(9) . . ?
C56 C61 H61A 117.9 . . ?
C60 C61 H61A 117.9 . . ?

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
C37 N3 C1 C9 -165.8(6) . . . . ?
C2 N3 C1 C9 70.5(7) . . . . ?
Co1 N3 C1 C9 -45.6(6) . . . . ?
C37 N3 C2 C3 80.3(8) . . . . ?
C1 N3 C2 C3 -154.3(6) . . . . ?
Co1 N3 C2 C3 -40.4(6) . . . . ?
C7 N1 C3 C4 -2.0(10) . . . . ?
Co1 N1 C3 C4 175.9(5) . . . . ?
C7 N1 C3 C2 176.8(6) . . . . ?
Co1 N1 C3 C2 -5.2(7) . . . . ?
N3 C2 C3 N1 31.2(8) . . . . ?
N3 C2 C3 C4 -149.9(6) . . . . ?
N1 C3 C4 C5 1.7(11) . . . . ?
C2 C3 C4 C5 -177.1(7) . . . . ?
C3 C4 C5 C6 -1.6(14) . . . . ?
C4 C5 C6 C7 1.7(14) . . . . ?
C3 N1 C7 C6 2.0(10) . . . . ?
Co1 N1 C7 C6 -175.6(5) . . . . ?
C3 N1 C7 C8 -179.3(7) . . . . ?
Co1 N1 C7 C8 3.0(9) . . . . ?
C5 C6 C7 N1 -1.8(11) . . . . ?
C5 C6 C7 C8 179.6(8) . . . . ?
C13 N4 C9 C10 -0.1(10) . . . . ?
Co1 N4 C9 C10 -163.0(6) . . . . ?
C13 N4 C9 C1 176.2(6) . . . . ?
Co1 N4 C9 C1 13.3(8) . . . . ?
N3 C1 C9 N4 22.7(8) . . . . ?
N3 C1 C9 C10 -161.0(7) . . . . ?
N4 C9 C10 C11 2.6(12) . . . . ?
C1 C9 C10 C11 -173.5(8) . . . . ?
C9 C10 C11 C12 -0.4(14) . . . . ?
C10 C11 C12 C13 -4.2(14) . . . . ?
C9 N4 C13 C12 -4.5(9) . . . . ?
Co1 N4 C13 C12 156.3(5) . . . . ?
C11 C12 C13 N4 6.6(11) . . . . ?
C18 N2 C14 C15 -5.2(12) . . . . ?
Co1 N2 C14 C15 151.8(7) . . . . ?
C18 N2 C14 C37 174.7(7) . . . . ?
Co1 N2 C14 C37 -28.3(9) . . . . ?
N2 C14 C15 C16 5.8(14) . . . . ?
C37 C14 C15 C16 -174.1(8) . . . . ?
C14 C15 C16 C17 -2.8(14) . . . . ?
C15 C16 C17 C18 -0.3(13) . . . . ?
C14 N2 C18 C17 1.7(10) . . . . ?
Co1 N2 C18 C17 -150.9(6) . . . . ?
C14 N2 C18 C19 -175.9(7) . . . . ?
Co1 N2 C18 C19 31.5(9) . . . . ?
C16 C17 C18 N2 1.0(11) . . . . ?
C16 C17 C18 C19 178.6(8) . . . . ?
Co1 O2 C20 C25 170.9(5) . . . . ?
Co1 O2 C20 C21 -9.5(6) . . . . ?
Co1 O1 C21 C22 -177.3(4) . . . . ?
Co1 O1 C21 C20 2.2(6) . . . . ?
O2 C20 C21 O1 4.3(7) . . . . ?
C25 C20 C21 O1 -176.0(5) . . . . ?
O2 C20 C21 C22 -176.3(5) . . . . ?
C25 C20 C21 C22 3.4(8) . . . . ?
O1 C21 C22 C23 179.9(5) . . . . ?
C20 C21 C22 C23 0.5(8) . . . . ?
O1 C21 C22 C30 -1.9(8) . . . . ?
C20 C21 C22 C30 178.7(5) . . . . ?
C21 C22 C23 O5' -159.7(10) . . . . ?
C30 C22 C23 O5' 22.3(13) . . . . ?
C21 C22 C23 O5 157.9(9) . . . . ?
C30 C22 C23 O5 -20.2(12) . . . . ?
C21 C22 C23 C24 -1.7(9) . . . . ?
C30 C22 C23 C24 -179.8(6) . . . . ?
C22 C23 C24 O3 126.3(7) . . . . ?
O5' C23 C24 O3 -75.9(11) . . . . ?
O5 C23 C24 O3 -32.6(10) . . . . ?
C22 C23 C24 O4 -126.6(7) . . . . ?
O5' C23 C24 O4 31.3(11) . . . . ?
O5 C23 C24 O4 74.6(10) . . . . ?
C22 C23 C24 C25 -0.5(10) . . . . ?
O5' C23 C24 C25 157.3(10) . . . . ?
O5 C23 C24 C25 -159.4(9) . . . . ?
O2 C20 C25 C24 174.0(5) . . . . ?
C21 C20 C25 C24 -5.6(8) . . . . ?
O2 C20 C25 C26 -0.6(9) . . . . ?
C21 C20 C25 C26 179.8(5) . . . . ?
O3 C24 C25 C20 -120.5(6) . . . . ?
O4 C24 C25 C20 127.4(6) . . . . ?
C23 C24 C25 C20 4.3(8) . . . . ?
O3 C24 C25 C26 54.1(8) . . . . ?
O4 C24 C25 C26 -58.0(7) . . . . ?
C23 C24 C25 C26 178.9(6) . . . . ?
C20 C25 C26 C29 -174.6(6) . . . . ?
C24 C25 C26 C29 10.9(9) . . . . ?
C20 C25 C26 C27 65.1(8) . . . . ?
C24 C25 C26 C27 -109.4(7) . . . . ?
C20 C25 C26 C28 -53.9(9) . . . . ?
C24 C25 C26 C28 131.6(7) . . . . ?
C23 C22 C30 C33 -3.3(10) . . . . ?
C21 C22 C30 C33 178.7(6) . . . . ?
C23 C22 C30 C31 -120.0(7) . . . . ?
C21 C22 C30 C31 62.0(7) . . . . ?
C23 C22 C30 C32 119.4(7) . . . . ?
C21 C22 C30 C32 -58.6(8) . . . . ?
O4 C24 O3 C35 -170.1(5) . . . . ?
C23 C24 O3 C35 -59.3(7) . . . . ?
C25 C24 O3 C35 70.8(7) . . . . ?
O3 C24 O4 C36 -176.6(6) . . . . ?
C23 C24 O4 C36 71.4(7) . . . . ?
C25 C24 O4 C36 -57.8(7) . . . . ?
C22 C23 O5 C62 151.2(10) . . . . ?
C24 C23 O5 C62 -47.6(16) . . . . ?
C22 C23 O5' C62 -154.8(13) . . . . ?
C24 C23 O5' C62 45.2(19) . . . . ?
C2 N3 C37 C14 -147.1(8) . . . . ?
C1 N3 C37 C14 89.1(9) . . . . ?
Co1 N3 C37 C14 -27.7(9) . . . . ?
N2 C14 C37 N3 38.7(11) . . . . ?
C15 C14 C37 N3 -141.4(8) . . . . ?
C43 C38 C39 C40 2.7(10) . . . . ?
C38 C39 C40 C41 -2.7(10) . . . . ?
C39 C40 C41 C42 0.2(10) . . . . ?
C40 C41 C42 C43 2.6(10) . . . . ?
C39 C38 C43 C42 -0.1(8) . . . . ?
C39 C38 C43 B1 176.9(6) . . . . ?
C41 C42 C43 C38 -2.6(8) . . . . ?
C41 C42 C43 B1 -179.6(5) . . . . ?
C50 B1 C43 C38 -80.3(7) . . . . ?
C56 B1 C43 C38 40.4(8) . . . . ?
C44 B1 C43 C38 160.2(5) . . . . ?
C50 B1 C43 C42 96.4(6) . . . . ?
C56 B1 C43 C42 -142.9(6) . . . . ?
C44 B1 C43 C42 -23.1(7) . . . . ?
C50 B1 C44 C49 0.1(9) . . . . ?
C56 B1 C44 C49 -124.9(7) . . . . ?
C43 B1 C44 C49 118.5(7) . . . . ?
C50 B1 C44 C45 -173.8(7) . . . . ?
C56 B1 C44 C45 61.3(8) . . . . ?
C43 B1 C44 C45 -55.3(8) . . . . ?
C49 C44 C45 C46 6.2(12) . . . . ?
B1 C44 C45 C46 -179.4(8) . . . . ?
C44 C45 C46 C47 -3.9(14) . . . . ?
C45 C46 C47 C48 -0.5(14) . . . . ?
C46 C47 C48 C49 2.0(15) . . . . ?
C45 C44 C49 C48 -4.6(12) . . . . ?
B1 C44 C49 C48 -179.1(7) . . . . ?
C47 C48 C49 C44 0.9(15) . . . . ?
C56 B1 C50 C51 -137.7(8) . . . . ?
C44 B1 C50 C51 98.2(8) . . . . ?
C43 B1 C50 C51 -21.1(9) . . . . ?
C56 B1 C50 C55 45.4(10) . . . . ?
C44 B1 C50 C55 -78.8(8) . . . . ?
C43 B1 C50 C55 162.0(6) . . . . ?
C55 C50 C51 C52 1.9(11) . . . . ?
B1 C50 C51 C52 -175.4(6) . . . . ?
C50 C51 C52 C53 0.7(11) . . . . ?
C51 C52 C53 C54 -3.5(11) . . . . ?
C52 C53 C54 C55 3.6(12) . . . . ?
C53 C54 C55 C50 -0.7(12) . . . . ?
C51 C50 C55 C54 -1.9(11) . . . . ?
B1 C50 C55 C54 175.3(7) . . . . ?
C50 B1 C56 C57 23.7(13) . . . . ?
C44 B1 C56 C57 147.1(10) . . . . ?
C43 B1 C56 C57 -94.2(11) . . . . ?
C50 B1 C56 C61 -156.3(9) . . . . ?
C44 B1 C56 C61 -32.9(12) . . . . ?
C43 B1 C56 C61 85.8(11) . . . . ?
C61 C56 C57 C58 -8.1(16) . . . . ?
B1 C56 C57 C58 171.9(9) . . . . ?
C56 C57 C58 C59 13.4(17) . . . . ?
C57 C58 C59 C60 -10.3(15) . . . . ?
C58 C59 C60 C61 4.4(16) . . . . ?
C57 C56 C61 C60 1.8(16) . . . . ?
B1 C56 C61 C60 -178.2(9) . . . . ?
C59 C60 C61 C56 0.2(17) . . . . ?

_refine_diff_density_max         1.161
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.073

