# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_sg781_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1994783'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman' 'Wayne State University'
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        3a
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.50 H43 Co O'
_chemical_formula_weight         496.59

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   19.276(7)
_cell_length_b                   15.481(6)
_cell_length_c                   20.600(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.414(11)
_cell_angle_gamma                90.00
_cell_volume                     6026(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4430
_cell_measurement_theta_min      1.87
_cell_measurement_theta_max      23.49

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9435
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4430
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1761
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         23.49
_reflns_number_total             4430
_reflns_number_gt                2109
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1654P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4430
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.1046
_refine_ls_wR_factor_ref         0.2958
_refine_ls_wR_factor_gt          0.2671
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.2500 0.7500 1.0000 0.0432(6) Uani 1 2 d S . .
Co2 Co 0.0000 0.83556(10) 0.2500 0.0360(6) Uani 1 2 d S . .
O1 O 0.0602(3) 0.7695(3) 0.3126(3) 0.0364(15) Uani 1 1 d . . .
C22 C 0.1940(7) 0.7525(8) 0.9055(7) 0.086(4) Uani 1 1 d . . .
C26 C 0.1534(7) 0.7929(8) 0.9492(7) 0.085(4) Uani 1 1 d . . .
C25 C 0.1438(6) 0.7298(9) 1.0000(7) 0.089(4) Uani 1 1 d . . .
C31 C 0.1070(7) 0.7543(12) 1.0576(8) 0.161(8) Uani 1 1 d . . .
H31A H 0.0855 0.7027 1.0728 0.242 Uiso 1 1 calc R . .
H31B H 0.0701 0.7974 1.0422 0.242 Uiso 1 1 calc R . .
H31C H 0.1419 0.7784 1.0942 0.242 Uiso 1 1 calc R . .
C24 C 0.1786(6) 0.6551(8) 0.9936(9) 0.101(5) Uani 1 1 d . . .
C23 C 0.2060(7) 0.6700(9) 0.9294(7) 0.100(4) Uani 1 1 d . . .
C27 C 0.2450(8) 0.5965(10) 0.8971(8) 0.135(6) Uani 1 1 d . . .
H27A H 0.2108 0.5666 0.8630 0.203 Uiso 1 1 calc R . .
H27B H 0.2661 0.5551 0.9314 0.203 Uiso 1 1 calc R . .
H27C H 0.2822 0.6222 0.8771 0.203 Uiso 1 1 calc R . .
C28 C 0.1778(7) 0.5723(8) 1.0279(6) 0.104(4) Uani 1 1 d . . .
H28A H 0.1916 0.5814 1.0758 0.155 Uiso 1 1 calc R . .
H28B H 0.2113 0.5324 1.0135 0.155 Uiso 1 1 calc R . .
H28C H 0.1301 0.5476 1.0175 0.155 Uiso 1 1 calc R . .
C30 C 0.1215(5) 0.8782(7) 0.9368(7) 0.092(4) Uani 1 1 d . . .
H30A H 0.1361 0.9041 0.8982 0.138 Uiso 1 1 calc R . .
H30B H 0.1370 0.9151 0.9756 0.138 Uiso 1 1 calc R . .
H30C H 0.0698 0.8729 0.9282 0.138 Uiso 1 1 calc R . .
C1 C 0.0000 0.9589(7) 0.2500 0.036(3) Uani 1 2 d S . .
C2 C 0.0298(4) 1.0070(5) 0.2007(5) 0.039(2) Uani 1 1 d . . .
C7 C 0.0315(4) 0.9720(6) 0.1403(5) 0.047(2) Uani 1 1 d . . .
H7 H 0.0123 0.9158 0.1309 0.057 Uiso 1 1 calc R . .
C6 C 0.0599(5) 1.0143(8) 0.0914(6) 0.065(3) Uani 1 1 d . . .
H6 H 0.0590 0.9882 0.0495 0.078 Uiso 1 1 calc R . .
C5 C 0.0892(5) 1.0950(8) 0.1059(7) 0.069(3) Uani 1 1 d . . .
H5 H 0.1087 1.1253 0.0736 0.083 Uiso 1 1 calc R . .
C4 C 0.0904(6) 1.1309(8) 0.1652(7) 0.075(4) Uani 1 1 d . . .
H4 H 0.1119 1.1858 0.1752 0.090 Uiso 1 1 calc R . .
C3 C 0.0607(5) 1.0887(6) 0.2117(6) 0.061(3) Uani 1 1 d . . .
H3 H 0.0611 1.1163 0.2530 0.073 Uiso 1 1 calc R . .
C12 C 0.1828(4) 0.8184(5) 0.3340(5) 0.040(2) Uani 1 1 d . . .
C13 C 0.2605(5) 0.8039(6) 0.3667(5) 0.065(3) Uani 1 1 d . . .
H13A H 0.2813 0.7607 0.3414 0.098 Uiso 1 1 calc R . .
H13B H 0.2634 0.7834 0.4121 0.098 Uiso 1 1 calc R . .
H13C H 0.2866 0.8584 0.3673 0.098 Uiso 1 1 calc R . .
C14 C 0.1597(5) 0.8999(6) 0.3677(5) 0.067(3) Uani 1 1 d . . .
H14A H 0.1869 0.9498 0.3575 0.101 Uiso 1 1 calc R . .
H14B H 0.1686 0.8911 0.4158 0.101 Uiso 1 1 calc R . .
H14C H 0.1091 0.9102 0.3513 0.101 Uiso 1 1 calc R . .
C15 C 0.1799(5) 0.8441(5) 0.2624(5) 0.053(3) Uani 1 1 d . . .
H15A H 0.1309 0.8574 0.2412 0.079 Uiso 1 1 calc R . .
H15B H 0.1973 0.7963 0.2388 0.079 Uiso 1 1 calc R . .
H15C H 0.2096 0.8952 0.2608 0.079 Uiso 1 1 calc R . .
C16 C 0.1465(4) 0.6686(5) 0.2893(4) 0.043(2) Uani 1 1 d . . .
C21 C 0.0967(4) 0.6443(5) 0.2353(4) 0.041(2) Uani 1 1 d . . .
H21 H 0.0525 0.6735 0.2261 0.049 Uiso 1 1 calc R . .
C20 C 0.1092(5) 0.5778(7) 0.1935(6) 0.078(4) Uani 1 1 d . . .
H20 H 0.0736 0.5613 0.1568 0.094 Uiso 1 1 calc R . .
C19 C 0.1745(6) 0.5355(8) 0.2060(7) 0.102(5) Uani 1 1 d . . .
H19 H 0.1832 0.4897 0.1781 0.122 Uiso 1 1 calc R . .
C18 C 0.2245(5) 0.5593(7) 0.2571(6) 0.090(4) Uani 1 1 d . . .
H18 H 0.2691 0.5310 0.2649 0.108 Uiso 1 1 calc R . .
C17 C 0.2121(5) 0.6247(7) 0.2989(5) 0.067(3) Uani 1 1 d . . .
H17 H 0.2486 0.6407 0.3350 0.081 Uiso 1 1 calc R . .
C9 C 0.1259(4) 0.6963(5) 0.4054(5) 0.048(3) Uani 1 1 d . . .
C32 C 0.1094(7) 0.7583(8) 0.4551(6) 0.090(4) Uani 1 1 d . . .
H32A H 0.0671 0.7915 0.4357 0.136 Uiso 1 1 calc R . .
H32B H 0.1494 0.7978 0.4685 0.136 Uiso 1 1 calc R . .
H32C H 0.1008 0.7266 0.4939 0.136 Uiso 1 1 calc R . .
C11 C 0.1923(5) 0.6524(8) 0.4424(6) 0.092(4) Uani 1 1 d . . .
H11A H 0.2305 0.6950 0.4528 0.138 Uiso 1 1 calc R . .
H11B H 0.2062 0.6066 0.4148 0.138 Uiso 1 1 calc R . .
H11C H 0.1831 0.6274 0.4836 0.138 Uiso 1 1 calc R . .
C10 C 0.0694(5) 0.6252(7) 0.3935(5) 0.070(3) Uani 1 1 d . . .
H10A H 0.0687 0.5952 0.4353 0.105 Uiso 1 1 calc R . .
H10B H 0.0805 0.5838 0.3610 0.105 Uiso 1 1 calc R . .
H10C H 0.0229 0.6511 0.3767 0.105 Uiso 1 1 calc R . .
C8 C 0.1289(4) 0.7391(5) 0.3361(4) 0.040(2) Uani 1 1 d . . .
C33 C 0.2072(7) 0.7831(11) 0.8454(7) 0.128(6) Uani 1 1 d . . .
H33A H 0.1637 0.7802 0.8116 0.191 Uiso 1 1 calc R . .
H33B H 0.2438 0.7474 0.8317 0.191 Uiso 1 1 calc R . .
H33C H 0.2235 0.8431 0.8507 0.191 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C23 1.969(14) 7_567 ?
Co1 C23 1.969(14) . ?
Co1 C24 2.000(12) 7_567 ?
Co1 C24 2.000(12) . ?
Co1 C22 2.031(12) 7_567 ?
Co1 C22 2.031(12) . ?
Co1 C26 2.057(13) 7_567 ?
Co1 C26 2.057(13) . ?
Co1 C25 2.071(12) . ?
Co1 C25 2.071(12) 7_567 ?
Co2 O1 1.861(5) . ?
Co2 O1 1.861(5) 2 ?
Co2 C1 1.910(11) . ?
O1 C8 1.399(9) . ?
C22 C23 1.372(16) . ?
C22 C33 1.394(17) . ?
C22 C26 1.447(17) . ?
C26 C30 1.459(15) . ?
C26 C25 1.469(17) . ?
C25 C24 1.358(16) . ?
C25 C31 1.544(19) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C24 C28 1.466(16) . ?
C24 C23 1.535(19) . ?
C23 C27 1.582(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C1 C2 1.466(10) 2 ?
C1 C2 1.466(10) . ?
C2 C7 1.363(12) . ?
C2 C3 1.397(12) . ?
C7 C6 1.402(13) . ?
C7 H7 0.9500 . ?
C6 C5 1.380(14) . ?
C6 H6 0.9500 . ?
C5 C4 1.337(15) . ?
C5 H5 0.9500 . ?
C4 C3 1.375(14) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C12 C15 1.518(12) . ?
C12 C13 1.533(12) . ?
C12 C14 1.546(12) . ?
C12 C8 1.615(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.370(11) . ?
C16 C17 1.414(12) . ?
C16 C8 1.540(12) . ?
C21 C20 1.393(12) . ?
C21 H21 0.9500 . ?
C20 C19 1.396(13) . ?
C20 H20 0.9500 . ?
C19 C18 1.331(13) . ?
C19 H19 0.9500 . ?
C18 C17 1.379(13) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C9 C32 1.483(14) . ?
C9 C11 1.514(12) . ?
C9 C10 1.534(12) . ?
C9 C8 1.585(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Co1 C23 180.000(2) 7_567 . ?
C23 Co1 C24 45.5(5) 7_567 7_567 ?
C23 Co1 C24 134.5(5) . 7_567 ?
C23 Co1 C24 134.5(5) 7_567 . ?
C23 Co1 C24 45.5(5) . . ?
C24 Co1 C24 180.0(10) 7_567 . ?
C23 Co1 C22 40.1(5) 7_567 7_567 ?
C23 Co1 C22 139.9(5) . 7_567 ?
C24 Co1 C22 73.9(6) 7_567 7_567 ?
C24 Co1 C22 106.1(6) . 7_567 ?
C23 Co1 C22 139.9(5) 7_567 . ?
C23 Co1 C22 40.1(5) . . ?
C24 Co1 C22 106.1(6) 7_567 . ?
C24 Co1 C22 73.9(6) . . ?
C22 Co1 C22 180.000(3) 7_567 . ?
C23 Co1 C26 67.2(6) 7_567 7_567 ?
C23 Co1 C26 112.8(6) . 7_567 ?
C24 Co1 C26 70.2(5) 7_567 7_567 ?
C24 Co1 C26 109.8(5) . 7_567 ?
C22 Co1 C26 41.5(5) 7_567 7_567 ?
C22 Co1 C26 138.5(5) . 7_567 ?
C23 Co1 C26 112.8(6) 7_567 . ?
C23 Co1 C26 67.2(6) . . ?
C24 Co1 C26 109.8(5) 7_567 . ?
C24 Co1 C26 70.2(5) . . ?
C22 Co1 C26 138.5(5) 7_567 . ?
C22 Co1 C26 41.5(5) . . ?
C26 Co1 C26 180.000(3) 7_567 . ?
C23 Co1 C25 112.1(6) 7_567 . ?
C23 Co1 C25 67.9(6) . . ?
C24 Co1 C25 141.1(5) 7_567 . ?
C24 Co1 C25 38.9(5) . . ?
C22 Co1 C25 109.6(6) 7_567 . ?
C22 Co1 C25 70.4(6) . . ?
C26 Co1 C25 138.3(5) 7_567 . ?
C26 Co1 C25 41.7(5) . . ?
C23 Co1 C25 67.9(6) 7_567 7_567 ?
C23 Co1 C25 112.1(6) . 7_567 ?
C24 Co1 C25 38.9(5) 7_567 7_567 ?
C24 Co1 C25 141.1(5) . 7_567 ?
C22 Co1 C25 70.4(6) 7_567 7_567 ?
C22 Co1 C25 109.6(6) . 7_567 ?
C26 Co1 C25 41.7(5) 7_567 7_567 ?
C26 Co1 C25 138.3(5) . 7_567 ?
C25 Co1 C25 180.0(8) . 7_567 ?
O1 Co2 O1 113.3(3) . 2 ?
O1 Co2 C1 123.34(16) . . ?
O1 Co2 C1 123.34(16) 2 . ?
C8 O1 Co2 147.4(5) . . ?
C23 C22 C33 125.9(14) . . ?
C23 C22 C26 104.6(13) . . ?
C33 C22 C26 128.5(11) . . ?
C23 C22 Co1 67.5(7) . . ?
C33 C22 Co1 134.5(12) . . ?
C26 C22 Co1 70.2(7) . . ?
C22 C26 C30 122.9(12) . . ?
C22 C26 C25 108.5(11) . . ?
C30 C26 C25 128.2(13) . . ?
C22 C26 Co1 68.3(7) . . ?
C30 C26 Co1 133.6(9) . . ?
C25 C26 Co1 69.7(7) . . ?
C24 C25 C26 111.2(13) . . ?
C24 C25 C31 126.5(14) . . ?
C26 C25 C31 121.7(13) . . ?
C24 C25 Co1 67.7(7) . . ?
C26 C25 Co1 68.6(7) . . ?
C31 C25 Co1 124.6(10) . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C24 C28 130.2(15) . . ?
C25 C24 C23 102.5(12) . . ?
C28 C24 C23 125.9(13) . . ?
C25 C24 Co1 73.4(8) . . ?
C28 C24 Co1 133.1(10) . . ?
C23 C24 Co1 66.2(7) . . ?
C22 C23 C24 112.8(13) . . ?
C22 C23 C27 125.4(14) . . ?
C24 C23 C27 121.7(12) . . ?
C22 C23 Co1 72.4(8) . . ?
C24 C23 Co1 68.3(7) . . ?
C27 C23 Co1 126.3(9) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C1 C2 118.9(10) 2 . ?
C2 C1 Co2 120.5(5) 2 . ?
C2 C1 Co2 120.5(5) . . ?
C7 C2 C3 115.0(10) . . ?
C7 C2 C1 120.9(8) . . ?
C3 C2 C1 124.1(9) . . ?
C2 C7 C6 123.6(10) . . ?
C2 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C5 C6 C7 117.9(11) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C4 C5 C6 120.5(12) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C4 C3 120.3(12) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C3 C2 122.7(11) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C15 C12 C13 108.0(8) . . ?
C15 C12 C14 105.4(7) . . ?
C13 C12 C14 105.4(7) . . ?
C15 C12 C8 109.0(7) . . ?
C13 C12 C8 117.0(7) . . ?
C14 C12 C8 111.3(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 116.4(8) . . ?
C21 C16 C8 119.8(7) . . ?
C17 C16 C8 123.7(8) . . ?
C16 C21 C20 121.6(8) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C20 C19 119.5(9) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C18 C19 C20 120.1(10) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C18 C17 120.6(9) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C17 C16 121.7(9) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C32 C9 C11 102.6(9) . . ?
C32 C9 C10 109.4(9) . . ?
C11 C9 C10 105.1(8) . . ?
C32 C9 C8 113.7(8) . . ?
C11 C9 C8 117.6(8) . . ?
C10 C9 C8 107.9(7) . . ?
C9 C32 H32A 109.5 . . ?
C9 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C9 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C8 C16 109.4(7) . . ?
O1 C8 C9 104.6(7) . . ?
C16 C8 C9 108.6(7) . . ?
O1 C8 C12 107.8(6) . . ?
C16 C8 C12 107.4(7) . . ?
C9 C8 C12 118.8(7) . . ?
C22 C33 H33A 109.5 . . ?
C22 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C22 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
O1 Co2 O1 C8 106.4(9) 2 . . . ?
C1 Co2 O1 C8 -73.6(9) . . . . ?
C23 Co1 C22 C23 180.000(8) 7_567 . . . ?
C24 Co1 C22 C23 142.2(8) 7_567 . . . ?
C24 Co1 C22 C23 -37.8(8) . . . . ?
C22 Co1 C22 C23 67(100) 7_567 . . . ?
C26 Co1 C22 C23 64.0(12) 7_567 . . . ?
C26 Co1 C22 C23 -116.0(12) . . . . ?
C25 Co1 C22 C23 -78.6(9) . . . . ?
C25 Co1 C22 C23 101.4(9) 7_567 . . . ?
C23 Co1 C22 C33 61.0(18) 7_567 . . . ?
C23 Co1 C22 C33 -119.0(18) . . . . ?
C24 Co1 C22 C33 23.3(15) 7_567 . . . ?
C24 Co1 C22 C33 -156.7(15) . . . . ?
C22 Co1 C22 C33 -52(100) 7_567 . . . ?
C26 Co1 C22 C33 -54.9(17) 7_567 . . . ?
C26 Co1 C22 C33 125.1(17) . . . . ?
C25 Co1 C22 C33 162.4(16) . . . . ?
C25 Co1 C22 C33 -17.6(16) 7_567 . . . ?
C23 Co1 C22 C26 -64.0(12) 7_567 . . . ?
C23 Co1 C22 C26 116.0(12) . . . . ?
C24 Co1 C22 C26 -101.8(8) 7_567 . . . ?
C24 Co1 C22 C26 78.2(8) . . . . ?
C22 Co1 C22 C26 -177(100) 7_567 . . . ?
C26 Co1 C22 C26 180.000(7) 7_567 . . . ?
C25 Co1 C22 C26 37.4(7) . . . . ?
C25 Co1 C22 C26 -142.6(7) 7_567 . . . ?
C23 C22 C26 C30 -172.0(11) . . . . ?
C33 C22 C26 C30 -3(2) . . . . ?
Co1 C22 C26 C30 128.8(12) . . . . ?
C23 C22 C26 C25 0.9(15) . . . . ?
C33 C22 C26 C25 170.0(15) . . . . ?
Co1 C22 C26 C25 -58.2(9) . . . . ?
C23 C22 C26 Co1 59.1(9) . . . . ?
C33 C22 C26 Co1 -131.7(17) . . . . ?
C23 Co1 C26 C22 141.1(7) 7_567 . . . ?
C23 Co1 C26 C22 -38.9(7) . . . . ?
C24 Co1 C26 C22 92.2(9) 7_567 . . . ?
C24 Co1 C26 C22 -87.8(9) . . . . ?
C22 Co1 C26 C22 180.000(8) 7_567 . . . ?
C26 Co1 C26 C22 -13(100) 7_567 . . . ?
C25 Co1 C26 C22 -120.7(11) . . . . ?
C25 Co1 C26 C22 59.3(11) 7_567 . . . ?
C23 Co1 C26 C30 25.8(16) 7_567 . . . ?
C23 Co1 C26 C30 -154.2(16) . . . . ?
C24 Co1 C26 C30 -23.1(16) 7_567 . . . ?
C24 Co1 C26 C30 156.9(16) . . . . ?
C22 Co1 C26 C30 64.7(17) 7_567 . . . ?
C22 Co1 C26 C30 -115.3(17) . . . . ?
C26 Co1 C26 C30 -128(100) 7_567 . . . ?
C25 Co1 C26 C30 124.0(17) . . . . ?
C25 Co1 C26 C30 -56.0(17) 7_567 . . . ?
C23 Co1 C26 C25 -98.2(8) 7_567 . . . ?
C23 Co1 C26 C25 81.8(8) . . . . ?
C24 Co1 C26 C25 -147.1(8) 7_567 . . . ?
C24 Co1 C26 C25 32.9(8) . . . . ?
C22 Co1 C26 C25 -59.3(11) 7_567 . . . ?
C22 Co1 C26 C25 120.7(11) . . . . ?
C26 Co1 C26 C25 108(100) 7_567 . . . ?
C25 Co1 C26 C25 180.000(4) 7_567 . . . ?
C22 C26 C25 C24 3.5(15) . . . . ?
C30 C26 C25 C24 176.0(12) . . . . ?
Co1 C26 C25 C24 -53.9(9) . . . . ?
C22 C26 C25 C31 175.7(12) . . . . ?
C30 C26 C25 C31 -12(2) . . . . ?
Co1 C26 C25 C31 118.3(13) . . . . ?
C22 C26 C25 Co1 57.4(9) . . . . ?
C30 C26 C25 Co1 -130.1(13) . . . . ?
C23 Co1 C25 C24 -134.6(9) 7_567 . . . ?
C23 Co1 C25 C24 45.4(9) . . . . ?
C24 Co1 C25 C24 180.000(2) 7_567 . . . ?
C22 Co1 C25 C24 -91.6(10) 7_567 . . . ?
C22 Co1 C25 C24 88.4(10) . . . . ?
C26 Co1 C25 C24 -54.5(13) 7_567 . . . ?
C26 Co1 C25 C24 125.5(13) . . . . ?
C25 Co1 C25 C24 69(100) 7_567 . . . ?
C23 Co1 C25 C26 99.9(8) 7_567 . . . ?
C23 Co1 C25 C26 -80.1(8) . . . . ?
C24 Co1 C25 C26 54.5(13) 7_567 . . . ?
C24 Co1 C25 C26 -125.5(13) . . . . ?
C22 Co1 C25 C26 142.8(7) 7_567 . . . ?
C22 Co1 C25 C26 -37.2(7) . . . . ?
C26 Co1 C25 C26 180.000(4) 7_567 . . . ?
C25 Co1 C25 C26 -56(100) 7_567 . . . ?
C23 Co1 C25 C31 -14.7(14) 7_567 . . . ?
C23 Co1 C25 C31 165.3(14) . . . . ?
C24 Co1 C25 C31 -60.1(17) 7_567 . . . ?
C24 Co1 C25 C31 119.9(17) . . . . ?
C22 Co1 C25 C31 28.3(14) 7_567 . . . ?
C22 Co1 C25 C31 -151.7(14) . . . . ?
C26 Co1 C25 C31 65.4(15) 7_567 . . . ?
C26 Co1 C25 C31 -114.6(15) . . . . ?
C25 Co1 C25 C31 -171(100) 7_567 . . . ?
C26 C25 C24 C28 -172.6(13) . . . . ?
C31 C25 C24 C28 16(2) . . . . ?
Co1 C25 C24 C28 133.0(16) . . . . ?
C26 C25 C24 C23 -5.8(14) . . . . ?
C31 C25 C24 C23 -177.6(13) . . . . ?
Co1 C25 C24 C23 -60.2(7) . . . . ?
C26 C25 C24 Co1 54.4(9) . . . . ?
C31 C25 C24 Co1 -117.4(14) . . . . ?
C23 Co1 C24 C25 67.8(12) 7_567 . . . ?
C23 Co1 C24 C25 -112.2(12) . . . . ?
C24 Co1 C24 C25 169(100) 7_567 . . . ?
C22 Co1 C24 C25 101.4(9) 7_567 . . . ?
C22 Co1 C24 C25 -78.6(9) . . . . ?
C26 Co1 C24 C25 144.9(9) 7_567 . . . ?
C26 Co1 C24 C25 -35.1(9) . . . . ?
C25 Co1 C24 C25 180.0 7_567 . . . ?
C23 Co1 C24 C28 -62.3(18) 7_567 . . . ?
C23 Co1 C24 C28 117.7(18) . . . . ?
C24 Co1 C24 C28 39(100) 7_567 . . . ?
C22 Co1 C24 C28 -28.7(17) 7_567 . . . ?
C22 Co1 C24 C28 151.3(17) . . . . ?
C26 Co1 C24 C28 14.8(18) 7_567 . . . ?
C26 Co1 C24 C28 -165.2(18) . . . . ?
C25 Co1 C24 C28 -130(2) . . . . ?
C25 Co1 C24 C28 50(2) 7_567 . . . ?
C23 Co1 C24 C23 180.000(1) 7_567 . . . ?
C24 Co1 C24 C23 -79(100) 7_567 . . . ?
C22 Co1 C24 C23 -146.4(8) 7_567 . . . ?
C22 Co1 C24 C23 33.6(8) . . . . ?
C26 Co1 C24 C23 -102.9(8) 7_567 . . . ?
C26 Co1 C24 C23 77.1(8) . . . . ?
C25 Co1 C24 C23 112.2(12) . . . . ?
C25 Co1 C24 C23 -67.8(12) 7_567 . . . ?
C33 C22 C23 C24 -174.1(14) . . . . ?
C26 C22 C23 C24 -4.6(15) . . . . ?
Co1 C22 C23 C24 56.3(9) . . . . ?
C33 C22 C23 C27 7(2) . . . . ?
C26 C22 C23 C27 176.7(12) . . . . ?
Co1 C22 C23 C27 -122.4(13) . . . . ?
C33 C22 C23 Co1 129.6(15) . . . . ?
C26 C22 C23 Co1 -60.9(9) . . . . ?
C25 C24 C23 C22 6.7(15) . . . . ?
C28 C24 C23 C22 174.3(12) . . . . ?
Co1 C24 C23 C22 -58.6(10) . . . . ?
C25 C24 C23 C27 -174.5(12) . . . . ?
C28 C24 C23 C27 -7(2) . . . . ?
Co1 C24 C23 C27 120.2(12) . . . . ?
C25 C24 C23 Co1 65.3(9) . . . . ?
C28 C24 C23 Co1 -127.1(13) . . . . ?
C23 Co1 C23 C22 -88(100) 7_567 . . . ?
C24 Co1 C23 C22 -55.6(12) 7_567 . . . ?
C24 Co1 C23 C22 124.4(12) . . . . ?
C22 Co1 C23 C22 180.000(7) 7_567 . . . ?
C26 Co1 C23 C22 -139.8(8) 7_567 . . . ?
C26 Co1 C23 C22 40.2(8) . . . . ?
C25 Co1 C23 C22 85.5(9) . . . . ?
C25 Co1 C23 C22 -94.5(9) 7_567 . . . ?
C23 Co1 C23 C24 148(100) 7_567 . . . ?
C24 Co1 C23 C24 180.000(1) 7_567 . . . ?
C22 Co1 C23 C24 55.6(12) 7_567 . . . ?
C22 Co1 C23 C24 -124.4(12) . . . . ?
C26 Co1 C23 C24 95.8(8) 7_567 . . . ?
C26 Co1 C23 C24 -84.2(8) . . . . ?
C25 Co1 C23 C24 -38.9(7) . . . . ?
C25 Co1 C23 C24 141.1(7) 7_567 . . . ?
C23 Co1 C23 C27 33(100) 7_567 . . . ?
C24 Co1 C23 C27 65.8(15) 7_567 . . . ?
C24 Co1 C23 C27 -114.2(15) . . . . ?
C22 Co1 C23 C27 -58.6(16) 7_567 . . . ?
C22 Co1 C23 C27 121.4(16) . . . . ?
C26 Co1 C23 C27 -18.4(14) 7_567 . . . ?
C26 Co1 C23 C27 161.6(14) . . . . ?
C25 Co1 C23 C27 -153.1(14) . . . . ?
C25 Co1 C23 C27 26.9(14) 7_567 . . . ?
O1 Co2 C1 C2 -73.5(4) . . . 2 ?
O1 Co2 C1 C2 106.5(4) 2 . . 2 ?
O1 Co2 C1 C2 106.5(4) . . . . ?
O1 Co2 C1 C2 -73.5(4) 2 . . . ?
C2 C1 C2 C7 -153.1(8) 2 . . . ?
Co2 C1 C2 C7 26.9(8) . . . . ?
C2 C1 C2 C3 29.5(6) 2 . . . ?
Co2 C1 C2 C3 -150.5(6) . . . . ?
C3 C2 C7 C6 -1.7(12) . . . . ?
C1 C2 C7 C6 -179.3(7) . . . . ?
C2 C7 C6 C5 1.5(13) . . . . ?
C7 C6 C5 C4 0.3(14) . . . . ?
C6 C5 C4 C3 -1.8(16) . . . . ?
C5 C4 C3 C2 1.6(16) . . . . ?
C7 C2 C3 C4 0.1(13) . . . . ?
C1 C2 C3 C4 177.7(8) . . . . ?
C17 C16 C21 C20 2.2(14) . . . . ?
C8 C16 C21 C20 -176.7(9) . . . . ?
C16 C21 C20 C19 -1.1(17) . . . . ?
C21 C20 C19 C18 -1(2) . . . . ?
C20 C19 C18 C17 1(2) . . . . ?
C19 C18 C17 C16 0(2) . . . . ?
C21 C16 C17 C18 -1.7(16) . . . . ?
C8 C16 C17 C18 177.2(10) . . . . ?
Co2 O1 C8 C16 -74.0(10) . . . . ?
Co2 O1 C8 C9 169.8(7) . . . . ?
Co2 O1 C8 C12 42.5(12) . . . . ?
C21 C16 C8 O1 -1.3(11) . . . . ?
C17 C16 C8 O1 179.8(9) . . . . ?
C21 C16 C8 C9 112.3(9) . . . . ?
C17 C16 C8 C9 -66.5(11) . . . . ?
C21 C16 C8 C12 -118.0(8) . . . . ?
C17 C16 C8 C12 63.1(11) . . . . ?
C32 C9 C8 O1 -63.4(10) . . . . ?
C11 C9 C8 O1 176.8(8) . . . . ?
C10 C9 C8 O1 58.2(9) . . . . ?
C32 C9 C8 C16 179.9(8) . . . . ?
C11 C9 C8 C16 60.0(10) . . . . ?
C10 C9 C8 C16 -58.6(9) . . . . ?
C32 C9 C8 C12 56.8(11) . . . . ?
C11 C9 C8 C12 -63.0(11) . . . . ?
C10 C9 C8 C12 178.3(7) . . . . ?
C15 C12 C8 O1 -65.5(9) . . . . ?
C13 C12 C8 O1 171.6(8) . . . . ?
C14 C12 C8 O1 50.4(9) . . . . ?
C15 C12 C8 C16 52.4(8) . . . . ?
C13 C12 C8 C16 -70.6(10) . . . . ?
C14 C12 C8 C16 168.2(7) . . . . ?
C15 C12 C8 C9 176.0(7) . . . . ?
C13 C12 C8 C9 53.1(11) . . . . ?
C14 C12 C8 C9 -68.2(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        23.49
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.142
# start Validation Reply Form
_vrf_THETM01_sg781_0m_sq         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal diffracted weakly, particularlty at high 
angles (over theta values of approximately 22-23 degrees).
;
_vrf_PLAT601_sg781_0m_sq         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        489 Ang**3
RESPONSE: The crystal contained a molecule of disordered solvent,
likely ether or hexane. The solvent resisted our attempts to model
abd therefore was squeezed out.
;
_vrf_PLAT234_sg781_0m_sq         
;
PROBLEM: Large Hirshfeld Difference C23      --C24      .       0.26 Ang.  
RESPONSE: There is a significant disorder in Cp* rings.
;
_vrf_PLAT341_sg781_0m_sq         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01548 Ang.  
RESPONSE: This problem results from the low quality of the crystal.
;
_vrf_PLAT412_sg781_0m_sq         
;
PROBLEM: Short Intra XH3 .. XHn     H11A     ..H13B     .       1.79 Ang.  
RESPONSE: There is a significant disorder in Cp* ring, likely affecting 
the positions of the methyl hydrogens.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_sg688_0m
_database_code_depnum_ccdc_archive 'CCDC 1994786'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman' 'Wayne State University'
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H86 Co2 O2'
_chemical_formula_weight         993.18

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.0917(7)
_cell_length_b                   13.2206(7)
_cell_length_c                   18.3083(10)
_cell_angle_alpha                83.843(3)
_cell_angle_beta                 74.551(3)
_cell_angle_gamma                73.230(3)
_cell_volume                     2699.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13480
_cell_measurement_theta_min      1.15
_cell_measurement_theta_max      28.53

_exptl_crystal_description       blocks
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9079
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87215
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         28.53
_reflns_number_total             13480
_reflns_number_gt                10713
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0323P)²+1.2182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13480
_refine_ls_number_parameters     626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.177786(17) 0.244867(15) 0.226331(10) 0.01196(5) Uani 1 1 d . . .
Co2 Co 0.508310(17) 0.666604(15) 0.280850(10) 0.01176(5) Uani 1 1 d . . .
O1 O 0.09803(9) 0.16353(8) 0.19527(6) 0.0149(2) Uani 1 1 d . . .
O2 O 0.17231(9) 0.24786(8) 0.32797(5) 0.0146(2) Uani 1 1 d . . .
C1 C 0.00777(13) 0.16392(11) 0.16076(8) 0.0142(3) Uani 1 1 d . . .
C2 C 0.07326(14) 0.13974(12) 0.07284(8) 0.0183(3) Uani 1 1 d . . .
C3 C -0.00609(17) 0.14174(14) 0.01935(9) 0.0283(4) Uani 1 1 d . . .
H3 H -0.0638 0.2113 0.0202 0.043 Uiso 1 1 calc R . .
H1 H -0.0486 0.0872 0.0361 0.043 Uiso 1 1 calc R . .
H2 H 0.0436 0.1280 -0.0323 0.043 Uiso 1 1 calc R . .
C4 C 0.15096(17) 0.21436(15) 0.03646(9) 0.0316(4) Uani 1 1 d . . .
H5 H 0.2082 0.1834 -0.0097 0.047 Uiso 1 1 calc R . .
H6 H 0.1940 0.2245 0.0723 0.047 Uiso 1 1 calc R . .
H4 H 0.1001 0.2827 0.0236 0.047 Uiso 1 1 calc R . .
C5 C 0.15873(15) 0.02753(13) 0.07064(9) 0.0251(4) Uani 1 1 d . . .
H7 H 0.2043 0.0117 0.0183 0.038 Uiso 1 1 calc R . .
H8 H 0.1126 -0.0239 0.0898 0.038 Uiso 1 1 calc R . .
H9 H 0.2136 0.0234 0.1024 0.038 Uiso 1 1 calc R . .
C6 C -0.09547(14) 0.27185(12) 0.18032(9) 0.0176(3) Uani 1 1 d . . .
C7 C -0.21349(15) 0.27869(14) 0.16063(11) 0.0274(4) Uani 1 1 d . . .
H12 H -0.2675 0.3497 0.1708 0.041 Uiso 1 1 calc R . .
H11 H -0.2504 0.2263 0.1916 0.041 Uiso 1 1 calc R . .
H10 H -0.1978 0.2645 0.1068 0.041 Uiso 1 1 calc R . .
C8 C -0.12658(15) 0.28371(13) 0.26670(9) 0.0263(4) Uani 1 1 d . . .
H14 H -0.0574 0.2916 0.2815 0.039 Uiso 1 1 calc R . .
H13 H -0.1483 0.2208 0.2925 0.039 Uiso 1 1 calc R . .
H15 H -0.1938 0.3463 0.2811 0.039 Uiso 1 1 calc R . .
C9 C -0.05602(15) 0.36928(13) 0.14261(10) 0.0259(4) Uani 1 1 d . . .
H16 H -0.0573 0.3745 0.0890 0.039 Uiso 1 1 calc R . .
H17 H 0.0250 0.3626 0.1467 0.039 Uiso 1 1 calc R . .
H18 H -0.1106 0.4329 0.1681 0.039 Uiso 1 1 calc R . .
C10 C -0.04418(13) 0.06978(11) 0.19710(8) 0.0145(3) Uani 1 1 d . . .
C11 C -0.00089(14) 0.01055(12) 0.25595(8) 0.0184(3) Uani 1 1 d . . .
H23 H 0.0570 0.0302 0.2734 0.022 Uiso 1 1 calc R . .
C12 C -0.03937(15) -0.07646(13) 0.29009(9) 0.0233(4) Uani 1 1 d . . .
H22 H -0.0083 -0.1145 0.3305 0.028 Uiso 1 1 calc R . .
C13 C -0.12251(15) -0.10806(13) 0.26563(10) 0.0243(4) Uani 1 1 d . . .
H21 H -0.1482 -0.1681 0.2883 0.029 Uiso 1 1 calc R . .
C14 C -0.16738(15) -0.05045(13) 0.20749(10) 0.0249(4) Uani 1 1 d . . .
H20 H -0.2249 -0.0710 0.1902 0.030 Uiso 1 1 calc R . .
C15 C -0.12976(14) 0.03718(13) 0.17386(9) 0.0207(3) Uani 1 1 d . . .
H19 H -0.1627 0.0759 0.1343 0.025 Uiso 1 1 calc R . .
C16 C 0.20624(13) 0.20517(11) 0.39388(8) 0.0128(3) Uani 1 1 d . . .
C17 C 0.16974(13) 0.09646(12) 0.41462(8) 0.0148(3) Uani 1 1 d . . .
C18 C 0.03483(13) 0.11482(13) 0.42786(9) 0.0191(3) Uani 1 1 d . . .
H24 H 0.0068 0.1626 0.3878 0.029 Uiso 1 1 calc R . .
H26 H -0.0058 0.1464 0.4773 0.029 Uiso 1 1 calc R . .
H25 H 0.0173 0.0472 0.4269 0.029 Uiso 1 1 calc R . .
C19 C 0.20891(15) 0.02899(13) 0.48214(9) 0.0225(3) Uani 1 1 d . . .
H28 H 0.1766 0.0708 0.5279 0.034 Uiso 1 1 calc R . .
H27 H 0.2961 0.0071 0.4713 0.034 Uiso 1 1 calc R . .
H29 H 0.1789 -0.0338 0.4901 0.034 Uiso 1 1 calc R . .
C20 C 0.23093(14) 0.02576(12) 0.34580(9) 0.0184(3) Uani 1 1 d . . .
H30 H 0.2087 -0.0410 0.3560 0.028 Uiso 1 1 calc R . .
H31 H 0.3176 0.0113 0.3365 0.028 Uiso 1 1 calc R . .
H32 H 0.2054 0.0619 0.3010 0.028 Uiso 1 1 calc R . .
C21 C 0.14348(13) 0.29921(12) 0.45335(8) 0.0163(3) Uani 1 1 d . . .
C22 C 0.12758(15) 0.26917(14) 0.53822(8) 0.0236(4) Uani 1 1 d . . .
H34 H 0.0944 0.3334 0.5677 0.035 Uiso 1 1 calc R . .
H33 H 0.2051 0.2309 0.5478 0.035 Uiso 1 1 calc R . .
H35 H 0.0731 0.2240 0.5533 0.035 Uiso 1 1 calc R . .
C23 C 0.21754(14) 0.38008(13) 0.43400(10) 0.0229(3) Uani 1 1 d . . .
H37 H 0.1733 0.4444 0.4622 0.034 Uiso 1 1 calc R . .
H38 H 0.2329 0.3974 0.3795 0.034 Uiso 1 1 calc R . .
H36 H 0.2935 0.3499 0.4480 0.034 Uiso 1 1 calc R . .
C24 C 0.01866(14) 0.35929(12) 0.44304(9) 0.0211(3) Uani 1 1 d . . .
H39 H -0.0331 0.3117 0.4557 0.032 Uiso 1 1 calc R . .
H40 H 0.0249 0.3850 0.3903 0.032 Uiso 1 1 calc R . .
H41 H -0.0152 0.4194 0.4766 0.032 Uiso 1 1 calc R . .
C25 C 0.34451(13) 0.17821(11) 0.37980(8) 0.0143(3) Uani 1 1 d . . .
C26 C 0.40566(14) 0.14596(12) 0.43703(9) 0.0187(3) Uani 1 1 d . . .
H46 H 0.3614 0.1416 0.4881 0.022 Uiso 1 1 calc R . .
C27 C 0.52902(14) 0.12017(13) 0.42128(10) 0.0220(3) Uani 1 1 d . . .
H45 H 0.5676 0.0991 0.4615 0.026 Uiso 1 1 calc R . .
C28 C 0.59654(14) 0.12470(13) 0.34762(10) 0.0236(4) Uani 1 1 d . . .
H44 H 0.6811 0.1066 0.3368 0.028 Uiso 1 1 calc R . .
C29 C 0.53812(14) 0.15622(13) 0.29019(10) 0.0232(4) Uani 1 1 d . . .
H43 H 0.5830 0.1594 0.2392 0.028 Uiso 1 1 calc R . .
C30 C 0.41457(13) 0.18330(12) 0.30620(9) 0.0184(3) Uani 1 1 d . . .
H42 H 0.3766 0.2060 0.2658 0.022 Uiso 1 1 calc R . .
C31 C 0.26770(13) 0.33015(12) 0.15796(8) 0.0152(3) Uani 1 1 d . . .
C32 C 0.38558(13) 0.29071(12) 0.10873(8) 0.0154(3) Uani 1 1 d . . .
C33 C 0.43327(15) 0.18129(13) 0.09679(9) 0.0246(4) Uani 1 1 d . . .
H51 H 0.3851 0.1351 0.1189 0.029 Uiso 1 1 calc R . .
C34 C 0.54770(16) 0.13909(14) 0.05394(10) 0.0294(4) Uani 1 1 d . . .
H50 H 0.5763 0.0652 0.0464 0.035 Uiso 1 1 calc R . .
C35 C 0.62113(15) 0.20431(14) 0.02183(9) 0.0243(4) Uani 1 1 d . . .
H49 H 0.7002 0.1753 -0.0069 0.029 Uiso 1 1 calc R . .
C36 C 0.57735(14) 0.31223(13) 0.03237(8) 0.0204(3) Uani 1 1 d . . .
H48 H 0.6269 0.3574 0.0107 0.024 Uiso 1 1 calc R . .
C37 C 0.46222(13) 0.35469(13) 0.07413(8) 0.0170(3) Uani 1 1 d . . .
H47 H 0.4338 0.4290 0.0798 0.020 Uiso 1 1 calc R . .
C38 C 0.20773(13) 0.44356(12) 0.15497(8) 0.0152(3) Uani 1 1 d . . .
C39 C 0.14062(13) 0.49733(12) 0.22151(9) 0.0187(3) Uani 1 1 d . . .
H56 H 0.1384 0.4603 0.2691 0.022 Uiso 1 1 calc R . .
C40 C 0.07744(14) 0.60304(13) 0.21963(10) 0.0250(4) Uani 1 1 d . . .
H55 H 0.0344 0.6377 0.2657 0.030 Uiso 1 1 calc R . .
C41 C 0.07685(15) 0.65841(14) 0.15082(11) 0.0303(4) Uani 1 1 d . . .
H54 H 0.0340 0.7309 0.1493 0.036 Uiso 1 1 calc R . .
C42 C 0.13955(16) 0.60642(15) 0.08454(11) 0.0340(4) Uani 1 1 d . . .
H53 H 0.1380 0.6431 0.0371 0.041 Uiso 1 1 calc R . .
C43 C 0.20455(15) 0.50171(14) 0.08636(9) 0.0253(4) Uani 1 1 d . . .
H52 H 0.2482 0.4682 0.0400 0.030 Uiso 1 1 calc R . .
C44 C 0.36012(13) 0.77374(12) 0.25662(8) 0.0167(3) Uani 1 1 d . . .
C45 C 0.30231(15) 0.77544(14) 0.19369(9) 0.0255(4) Uani 1 1 d . . .
H59 H 0.2296 0.8341 0.2001 0.038 Uiso 1 1 calc R . .
H58 H 0.2821 0.7086 0.1947 0.038 Uiso 1 1 calc R . .
H57 H 0.3574 0.7847 0.1450 0.038 Uiso 1 1 calc R . .
C46 C 0.45011(13) 0.82478(11) 0.25543(8) 0.0165(3) Uani 1 1 d . . .
C47 C 0.50127(16) 0.89087(13) 0.19066(9) 0.0251(4) Uani 1 1 d . . .
H60 H 0.4516 0.9641 0.1950 0.038 Uiso 1 1 calc R . .
H62 H 0.5031 0.8633 0.1426 0.038 Uiso 1 1 calc R . .
H61 H 0.5825 0.8884 0.1921 0.038 Uiso 1 1 calc R . .
C48 C 0.47551(13) 0.80875(11) 0.32828(8) 0.0163(3) Uani 1 1 d . . .
C49 C 0.40145(13) 0.74745(11) 0.37476(8) 0.0155(3) Uani 1 1 d . . .
C50 C 0.33040(13) 0.72537(12) 0.33045(8) 0.0159(3) Uani 1 1 d . . .
C51 C 0.23666(14) 0.66753(14) 0.35789(10) 0.0244(4) Uani 1 1 d . . .
H63 H 0.2612 0.6113 0.3945 0.037 Uiso 1 1 calc R . .
H64 H 0.2261 0.6365 0.3148 0.037 Uiso 1 1 calc R . .
H65 H 0.1612 0.7169 0.3824 0.037 Uiso 1 1 calc R . .
C52 C 0.39409(16) 0.71581(13) 0.45649(8) 0.0226(3) Uani 1 1 d . . .
H68 H 0.3339 0.7710 0.4884 0.034 Uiso 1 1 calc R . .
H67 H 0.4718 0.7066 0.4671 0.034 Uiso 1 1 calc R . .
H66 H 0.3717 0.6492 0.4676 0.034 Uiso 1 1 calc R . .
C53 C 0.55965(15) 0.85357(13) 0.35295(10) 0.0239(4) Uani 1 1 d . . .
H69 H 0.6261 0.8585 0.3096 0.036 Uiso 1 1 calc R . .
H70 H 0.5904 0.8074 0.3928 0.036 Uiso 1 1 calc R . .
H71 H 0.5175 0.9241 0.3727 0.036 Uiso 1 1 calc R . .
C54 C 0.59407(13) 0.57385(12) 0.18916(8) 0.0162(3) Uani 1 1 d . . .
C55 C 0.67731(13) 0.60999(12) 0.21509(9) 0.0181(3) Uani 1 1 d . . .
C56 C 0.67149(13) 0.57302(12) 0.29187(9) 0.0181(3) Uani 1 1 d . . .
C57 C 0.74786(16) 0.58789(14) 0.33997(11) 0.0300(4) Uani 1 1 d . . .
H74 H 0.8190 0.5276 0.3347 0.045 Uiso 1 1 calc R . .
H73 H 0.7027 0.5927 0.3931 0.045 Uiso 1 1 calc R . .
H72 H 0.7719 0.6531 0.3235 0.045 Uiso 1 1 calc R . .
C58 C 0.58408(13) 0.51484(11) 0.31338(8) 0.0154(3) Uani 1 1 d . . .
C59 C 0.55315(16) 0.45699(13) 0.38769(9) 0.0250(4) Uani 1 1 d . . .
H76 H 0.4680 0.4610 0.4011 0.038 Uiso 1 1 calc R . .
H77 H 0.5714 0.4894 0.4272 0.038 Uiso 1 1 calc R . .
H75 H 0.5998 0.3828 0.3834 0.038 Uiso 1 1 calc R . .
C60 C 0.53628(13) 0.51487(11) 0.24996(8) 0.0147(3) Uani 1 1 d . . .
C61 C 0.44677(15) 0.45920(13) 0.24662(9) 0.0232(3) Uani 1 1 d . . .
H80 H 0.4879 0.3905 0.2236 0.035 Uiso 1 1 calc R . .
H78 H 0.3936 0.5019 0.2160 0.035 Uiso 1 1 calc R . .
H79 H 0.3999 0.4486 0.2980 0.035 Uiso 1 1 calc R . .
C62 C 0.76007(15) 0.67122(14) 0.16863(11) 0.0300(4) Uani 1 1 d . . .
H83 H 0.7713 0.7198 0.2011 0.045 Uiso 1 1 calc R . .
H82 H 0.7258 0.7116 0.1280 0.045 Uiso 1 1 calc R . .
H81 H 0.8372 0.6222 0.1464 0.045 Uiso 1 1 calc R . .
C63 C 0.57361(17) 0.59001(14) 0.11125(9) 0.0268(4) Uani 1 1 d . . .
H84 H 0.5954 0.6538 0.0872 0.040 Uiso 1 1 calc R . .
H85 H 0.4893 0.5981 0.1145 0.040 Uiso 1 1 calc R . .
H86 H 0.6227 0.5287 0.0809 0.040 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.8485(10) . ?
Co1 O1 1.8525(10) . ?
Co1 C31 1.9234(15) . ?
Co2 C48 2.0443(15) . ?
Co2 C49 2.0450(14) . ?
Co2 C58 2.0478(14) . ?
Co2 C54 2.0439(14) . ?
Co2 C55 2.0459(15) . ?
Co2 C50 2.0499(15) . ?
Co2 C46 2.0497(15) . ?
Co2 C60 2.0514(14) . ?
Co2 C56 2.0529(15) . ?
Co2 C44 2.0586(15) . ?
O1 C1 1.3978(17) . ?
O2 C16 1.3882(17) . ?
C1 C10 1.561(2) . ?
C1 C6 1.602(2) . ?
C1 C2 1.614(2) . ?
C2 C4 1.536(2) . ?
C2 C3 1.536(2) . ?
C2 C5 1.541(2) . ?
C3 H3 0.9800 . ?
C3 H1 0.9800 . ?
C3 H2 0.9800 . ?
C4 H5 0.9800 . ?
C4 H6 0.9800 . ?
C4 H4 0.9800 . ?
C5 H7 0.9800 . ?
C5 H8 0.9800 . ?
C5 H9 0.9800 . ?
C6 C9 1.534(2) . ?
C6 C7 1.539(2) . ?
C6 C8 1.539(2) . ?
C7 H12 0.9800 . ?
C7 H11 0.9800 . ?
C7 H10 0.9800 . ?
C8 H14 0.9800 . ?
C8 H13 0.9800 . ?
C8 H15 0.9800 . ?
C9 H16 0.9800 . ?
C9 H17 0.9800 . ?
C9 H18 0.9800 . ?
C10 C11 1.390(2) . ?
C10 C15 1.403(2) . ?
C11 C12 1.389(2) . ?
C11 H23 0.9500 . ?
C12 C13 1.381(2) . ?
C12 H22 0.9500 . ?
C13 C14 1.379(2) . ?
C13 H21 0.9500 . ?
C14 C15 1.389(2) . ?
C14 H20 0.9500 . ?
C15 H19 0.9500 . ?
C16 C25 1.561(2) . ?
C16 C17 1.601(2) . ?
C16 C21 1.616(2) . ?
C17 C18 1.534(2) . ?
C17 C20 1.538(2) . ?
C17 C19 1.543(2) . ?
C18 H24 0.9800 . ?
C18 H26 0.9800 . ?
C18 H25 0.9800 . ?
C19 H28 0.9800 . ?
C19 H27 0.9800 . ?
C19 H29 0.9800 . ?
C20 H30 0.9800 . ?
C20 H31 0.9800 . ?
C20 H32 0.9800 . ?
C21 C22 1.537(2) . ?
C21 C24 1.540(2) . ?
C21 C23 1.540(2) . ?
C22 H34 0.9800 . ?
C22 H33 0.9800 . ?
C22 H35 0.9800 . ?
C23 H37 0.9800 . ?
C23 H38 0.9800 . ?
C23 H36 0.9800 . ?
C24 H39 0.9800 . ?
C24 H40 0.9800 . ?
C24 H41 0.9800 . ?
C25 C30 1.394(2) . ?
C25 C26 1.400(2) . ?
C26 C27 1.387(2) . ?
C26 H46 0.9500 . ?
C27 C28 1.383(2) . ?
C27 H45 0.9500 . ?
C28 C29 1.382(2) . ?
C28 H44 0.9500 . ?
C29 C30 1.388(2) . ?
C29 H43 0.9500 . ?
C30 H42 0.9500 . ?
C31 C32 1.450(2) . ?
C31 C38 1.467(2) . ?
C32 C33 1.412(2) . ?
C32 C37 1.414(2) . ?
C33 C34 1.382(2) . ?
C33 H51 0.9500 . ?
C34 C35 1.390(2) . ?
C34 H50 0.9500 . ?
C35 C36 1.386(2) . ?
C35 H49 0.9500 . ?
C36 C37 1.383(2) . ?
C36 H48 0.9500 . ?
C37 H47 0.9500 . ?
C38 C39 1.405(2) . ?
C38 C43 1.404(2) . ?
C39 C40 1.388(2) . ?
C39 H56 0.9500 . ?
C40 C41 1.388(3) . ?
C40 H55 0.9500 . ?
C41 C42 1.381(3) . ?
C41 H54 0.9500 . ?
C42 C43 1.383(2) . ?
C42 H53 0.9500 . ?
C43 H52 0.9500 . ?
C44 C46 1.431(2) . ?
C44 C50 1.433(2) . ?
C44 C45 1.494(2) . ?
C45 H59 0.9800 . ?
C45 H58 0.9800 . ?
C45 H57 0.9800 . ?
C46 C48 1.428(2) . ?
C46 C47 1.500(2) . ?
C47 H60 0.9800 . ?
C47 H62 0.9800 . ?
C47 H61 0.9800 . ?
C48 C49 1.431(2) . ?
C48 C53 1.497(2) . ?
C49 C50 1.431(2) . ?
C49 C52 1.496(2) . ?
C50 C51 1.495(2) . ?
C51 H63 0.9800 . ?
C51 H64 0.9800 . ?
C51 H65 0.9800 . ?
C52 H68 0.9800 . ?
C52 H67 0.9800 . ?
C52 H66 0.9800 . ?
C53 H69 0.9800 . ?
C53 H70 0.9800 . ?
C53 H71 0.9800 . ?
C54 C55 1.431(2) . ?
C54 C60 1.432(2) . ?
C54 C63 1.494(2) . ?
C55 C56 1.428(2) . ?
C55 C62 1.499(2) . ?
C56 C58 1.430(2) . ?
C56 C57 1.497(2) . ?
C57 H74 0.9800 . ?
C57 H73 0.9800 . ?
C57 H72 0.9800 . ?
C58 C60 1.428(2) . ?
C58 C59 1.499(2) . ?
C59 H76 0.9800 . ?
C59 H77 0.9800 . ?
C59 H75 0.9800 . ?
C60 C61 1.491(2) . ?
C61 H80 0.9800 . ?
C61 H78 0.9800 . ?
C61 H79 0.9800 . ?
C62 H83 0.9800 . ?
C62 H82 0.9800 . ?
C62 H81 0.9800 . ?
C63 H84 0.9800 . ?
C63 H85 0.9800 . ?
C63 H86 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 120.00(4) . . ?
O2 Co1 C31 116.48(5) . . ?
O1 Co1 C31 123.52(5) . . ?
C48 Co2 C49 40.97(6) . . ?
C48 Co2 C58 132.13(6) . . ?
C49 Co2 C58 108.97(6) . . ?
C48 Co2 C54 147.05(6) . . ?
C49 Co2 C54 170.79(6) . . ?
C58 Co2 C54 68.65(6) . . ?
C48 Co2 C55 115.21(6) . . ?
C49 Co2 C55 147.46(6) . . ?
C58 Co2 C55 68.76(6) . . ?
C54 Co2 C55 40.96(6) . . ?
C48 Co2 C50 68.91(6) . . ?
C49 Co2 C50 40.91(6) . . ?
C58 Co2 C50 115.45(6) . . ?
C54 Co2 C50 131.22(6) . . ?
C55 Co2 C50 170.57(6) . . ?
C48 Co2 C46 40.82(6) . . ?
C49 Co2 C46 68.77(6) . . ?
C58 Co2 C46 171.30(6) . . ?
C54 Co2 C46 114.95(6) . . ?
C55 Co2 C46 108.32(6) . . ?
C50 Co2 C46 68.77(6) . . ?
C48 Co2 C60 171.25(6) . . ?
C49 Co2 C60 131.63(6) . . ?
C58 Co2 C60 40.78(6) . . ?
C54 Co2 C60 40.92(6) . . ?
C55 Co2 C60 68.97(6) . . ?
C50 Co2 C60 108.23(6) . . ?
C46 Co2 C60 146.86(6) . . ?
C48 Co2 C56 108.91(6) . . ?
C49 Co2 C56 115.78(6) . . ?
C58 Co2 C56 40.83(6) . . ?
C54 Co2 C56 68.68(6) . . ?
C55 Co2 C56 40.79(6) . . ?
C50 Co2 C56 147.63(6) . . ?
C46 Co2 C56 131.78(6) . . ?
C60 Co2 C56 68.77(6) . . ?
C48 Co2 C44 68.71(6) . . ?
C49 Co2 C44 68.71(6) . . ?
C58 Co2 C44 147.18(6) . . ?
C54 Co2 C44 108.14(6) . . ?
C55 Co2 C44 131.30(6) . . ?
C50 Co2 C44 40.83(6) . . ?
C46 Co2 C44 40.77(6) . . ?
C60 Co2 C44 114.95(6) . . ?
C56 Co2 C44 170.77(6) . . ?
C1 O1 Co1 145.88(9) . . ?
C16 O2 Co1 152.97(9) . . ?
O1 C1 C10 107.24(11) . . ?
O1 C1 C6 108.26(11) . . ?
C10 C1 C6 108.44(11) . . ?
O1 C1 C2 105.65(11) . . ?
C10 C1 C2 108.39(11) . . ?
C6 C1 C2 118.35(12) . . ?
C4 C2 C3 106.47(13) . . ?
C4 C2 C5 106.32(14) . . ?
C3 C2 C5 106.60(13) . . ?
C4 C2 C1 112.49(12) . . ?
C3 C2 C1 117.27(13) . . ?
C5 C2 C1 107.04(12) . . ?
C2 C3 H3 109.5 . . ?
C2 C3 H1 109.5 . . ?
H3 C3 H1 109.5 . . ?
C2 C3 H2 109.5 . . ?
H3 C3 H2 109.5 . . ?
H1 C3 H2 109.5 . . ?
C2 C4 H5 109.5 . . ?
C2 C4 H6 109.5 . . ?
H5 C4 H6 109.5 . . ?
C2 C4 H4 109.5 . . ?
H5 C4 H4 109.5 . . ?
H6 C4 H4 109.5 . . ?
C2 C5 H7 109.5 . . ?
C2 C5 H8 109.5 . . ?
H7 C5 H8 109.5 . . ?
C2 C5 H9 109.5 . . ?
H7 C5 H9 109.5 . . ?
H8 C5 H9 109.5 . . ?
C9 C6 C7 106.57(13) . . ?
C9 C6 C8 107.52(13) . . ?
C7 C6 C8 105.91(13) . . ?
C9 C6 C1 112.66(13) . . ?
C7 C6 C1 116.33(12) . . ?
C8 C6 C1 107.34(12) . . ?
C6 C7 H12 109.5 . . ?
C6 C7 H11 109.5 . . ?
H12 C7 H11 109.5 . . ?
C6 C7 H10 109.5 . . ?
H12 C7 H10 109.5 . . ?
H11 C7 H10 109.5 . . ?
C6 C8 H14 109.5 . . ?
C6 C8 H13 109.5 . . ?
H14 C8 H13 109.5 . . ?
C6 C8 H15 109.5 . . ?
H14 C8 H15 109.5 . . ?
H13 C8 H15 109.5 . . ?
C6 C9 H16 109.5 . . ?
C6 C9 H17 109.5 . . ?
H16 C9 H17 109.5 . . ?
C6 C9 H18 109.5 . . ?
H16 C9 H18 109.5 . . ?
H17 C9 H18 109.5 . . ?
C11 C10 C15 116.31(14) . . ?
C11 C10 C1 118.32(13) . . ?
C15 C10 C1 125.34(13) . . ?
C12 C11 C10 122.25(15) . . ?
C12 C11 H23 118.9 . . ?
C10 C11 H23 118.9 . . ?
C13 C12 C11 120.48(15) . . ?
C13 C12 H22 119.8 . . ?
C11 C12 H22 119.8 . . ?
C14 C13 C12 118.50(15) . . ?
C14 C13 H21 120.7 . . ?
C12 C13 H21 120.7 . . ?
C13 C14 C15 121.00(15) . . ?
C13 C14 H20 119.5 . . ?
C15 C14 H20 119.5 . . ?
C14 C15 C10 121.45(15) . . ?
C14 C15 H19 119.3 . . ?
C10 C15 H19 119.3 . . ?
O2 C16 C25 109.99(11) . . ?
O2 C16 C17 107.83(11) . . ?
C25 C16 C17 107.39(11) . . ?
O2 C16 C21 103.97(11) . . ?
C25 C16 C21 109.78(11) . . ?
C17 C16 C21 117.72(11) . . ?
C18 C17 C20 107.50(12) . . ?
C18 C17 C19 108.07(12) . . ?
C20 C17 C19 104.91(12) . . ?
C18 C17 C16 111.19(12) . . ?
C20 C17 C16 107.24(11) . . ?
C19 C17 C16 117.36(12) . . ?
C17 C18 H24 109.5 . . ?
C17 C18 H26 109.5 . . ?
H24 C18 H26 109.5 . . ?
C17 C18 H25 109.5 . . ?
H24 C18 H25 109.5 . . ?
H26 C18 H25 109.5 . . ?
C17 C19 H28 109.5 . . ?
C17 C19 H27 109.5 . . ?
H28 C19 H27 109.5 . . ?
C17 C19 H29 109.5 . . ?
H28 C19 H29 109.5 . . ?
H27 C19 H29 109.5 . . ?
C17 C20 H30 109.5 . . ?
C17 C20 H31 109.5 . . ?
H30 C20 H31 109.5 . . ?
C17 C20 H32 109.5 . . ?
H30 C20 H32 109.5 . . ?
H31 C20 H32 109.5 . . ?
C22 C21 C24 106.30(12) . . ?
C22 C21 C23 107.89(13) . . ?
C24 C21 C23 105.91(13) . . ?
C22 C21 C16 117.66(12) . . ?
C24 C21 C16 110.69(12) . . ?
C23 C21 C16 107.77(12) . . ?
C21 C22 H34 109.5 . . ?
C21 C22 H33 109.5 . . ?
H34 C22 H33 109.5 . . ?
C21 C22 H35 109.5 . . ?
H34 C22 H35 109.5 . . ?
H33 C22 H35 109.5 . . ?
C21 C23 H37 109.5 . . ?
C21 C23 H38 109.5 . . ?
H37 C23 H38 109.5 . . ?
C21 C23 H36 109.5 . . ?
H37 C23 H36 109.5 . . ?
H38 C23 H36 109.5 . . ?
C21 C24 H39 109.5 . . ?
C21 C24 H40 109.5 . . ?
H39 C24 H40 109.5 . . ?
C21 C24 H41 109.5 . . ?
H39 C24 H41 109.5 . . ?
H40 C24 H41 109.5 . . ?
C30 C25 C26 116.27(14) . . ?
C30 C25 C16 119.65(13) . . ?
C26 C25 C16 124.06(13) . . ?
C27 C26 C25 121.83(15) . . ?
C27 C26 H46 119.1 . . ?
C25 C26 H46 119.1 . . ?
C28 C27 C26 120.75(15) . . ?
C28 C27 H45 119.6 . . ?
C26 C27 H45 119.6 . . ?
C27 C28 C29 118.44(15) . . ?
C27 C28 H44 120.8 . . ?
C29 C28 H44 120.8 . . ?
C28 C29 C30 120.72(15) . . ?
C28 C29 H43 119.6 . . ?
C30 C29 H43 119.6 . . ?
C29 C30 C25 121.99(15) . . ?
C29 C30 H42 119.0 . . ?
C25 C30 H42 119.0 . . ?
C32 C31 C38 118.91(13) . . ?
C32 C31 Co1 125.37(11) . . ?
C38 C31 Co1 115.68(10) . . ?
C33 C32 C37 115.83(14) . . ?
C33 C32 C31 119.95(13) . . ?
C37 C32 C31 124.10(14) . . ?
C34 C33 C32 122.20(15) . . ?
C34 C33 H51 118.9 . . ?
C32 C33 H51 118.9 . . ?
C33 C34 C35 120.32(16) . . ?
C33 C34 H50 119.8 . . ?
C35 C34 H50 119.8 . . ?
C36 C35 C34 119.09(15) . . ?
C36 C35 H49 120.5 . . ?
C34 C35 H49 120.5 . . ?
C37 C36 C35 120.61(15) . . ?
C37 C36 H48 119.7 . . ?
C35 C36 H48 119.7 . . ?
C36 C37 C32 121.93(15) . . ?
C36 C37 H47 119.0 . . ?
C32 C37 H47 119.0 . . ?
C39 C38 C43 116.38(14) . . ?
C39 C38 C31 120.81(13) . . ?
C43 C38 C31 122.55(14) . . ?
C40 C39 C38 121.79(15) . . ?
C40 C39 H56 119.1 . . ?
C38 C39 H56 119.1 . . ?
C41 C40 C39 120.32(16) . . ?
C41 C40 H55 119.8 . . ?
C39 C40 H55 119.8 . . ?
C42 C41 C40 118.92(16) . . ?
C42 C41 H54 120.5 . . ?
C40 C41 H54 120.5 . . ?
C41 C42 C43 120.83(16) . . ?
C41 C42 H53 119.6 . . ?
C43 C42 H53 119.6 . . ?
C42 C43 C38 121.72(16) . . ?
C42 C43 H52 119.1 . . ?
C38 C43 H52 119.1 . . ?
C46 C44 C50 107.88(13) . . ?
C46 C44 C45 126.21(14) . . ?
C50 C44 C45 125.83(15) . . ?
C46 C44 Co2 69.28(8) . . ?
C50 C44 Co2 69.26(8) . . ?
C45 C44 Co2 129.47(11) . . ?
C44 C45 H59 109.5 . . ?
C44 C45 H58 109.5 . . ?
H59 C45 H58 109.5 . . ?
C44 C45 H57 109.5 . . ?
H59 C45 H57 109.5 . . ?
H58 C45 H57 109.5 . . ?
C48 C46 C44 108.17(13) . . ?
C48 C46 C47 126.11(14) . . ?
C44 C46 C47 125.55(14) . . ?
C48 C46 Co2 69.39(8) . . ?
C44 C46 Co2 69.95(8) . . ?
C47 C46 Co2 129.97(11) . . ?
C46 C47 H60 109.5 . . ?
C46 C47 H62 109.5 . . ?
H60 C47 H62 109.5 . . ?
C46 C47 H61 109.5 . . ?
H60 C47 H61 109.5 . . ?
H62 C47 H61 109.5 . . ?
C46 C48 C49 107.99(13) . . ?
C46 C48 C53 125.89(14) . . ?
C49 C48 C53 126.04(14) . . ?
C46 C48 Co2 69.79(8) . . ?
C49 C48 Co2 69.54(8) . . ?
C53 C48 Co2 128.86(11) . . ?
C50 C49 C48 108.05(13) . . ?
C50 C49 C52 125.32(14) . . ?
C48 C49 C52 126.57(14) . . ?
C50 C49 Co2 69.73(8) . . ?
C48 C49 Co2 69.49(8) . . ?
C52 C49 Co2 128.58(11) . . ?
C49 C50 C44 107.91(13) . . ?
C49 C50 C51 125.91(14) . . ?
C44 C50 C51 126.09(14) . . ?
C49 C50 Co2 69.36(8) . . ?
C44 C50 Co2 69.91(8) . . ?
C51 C50 Co2 128.93(11) . . ?
C50 C51 H63 109.5 . . ?
C50 C51 H64 109.5 . . ?
H63 C51 H64 109.5 . . ?
C50 C51 H65 109.5 . . ?
H63 C51 H65 109.5 . . ?
H64 C51 H65 109.5 . . ?
C49 C52 H68 109.5 . . ?
C49 C52 H67 109.5 . . ?
H68 C52 H67 109.5 . . ?
C49 C52 H66 109.5 . . ?
H68 C52 H66 109.5 . . ?
H67 C52 H66 109.5 . . ?
C48 C53 H69 109.5 . . ?
C48 C53 H70 109.5 . . ?
H69 C53 H70 109.5 . . ?
C48 C53 H71 109.5 . . ?
H69 C53 H71 109.5 . . ?
H70 C53 H71 109.5 . . ?
C55 C54 C60 108.28(13) . . ?
C55 C54 C63 126.51(14) . . ?
C60 C54 C63 125.16(14) . . ?
C55 C54 Co2 69.59(8) . . ?
C60 C54 Co2 69.82(8) . . ?
C63 C54 Co2 128.30(11) . . ?
C56 C55 C54 107.86(13) . . ?
C56 C55 C62 126.12(15) . . ?
C54 C55 C62 125.96(15) . . ?
C56 C55 Co2 69.87(8) . . ?
C54 C55 Co2 69.45(8) . . ?
C62 C55 Co2 128.38(11) . . ?
C55 C56 C58 107.92(13) . . ?
C55 C56 C57 125.95(15) . . ?
C58 C56 C57 126.07(15) . . ?
C55 C56 Co2 69.34(8) . . ?
C58 C56 Co2 69.39(8) . . ?
C57 C56 Co2 129.10(11) . . ?
C56 C57 H74 109.5 . . ?
C56 C57 H73 109.5 . . ?
H74 C57 H73 109.5 . . ?
C56 C57 H72 109.5 . . ?
H74 C57 H72 109.5 . . ?
H73 C57 H72 109.5 . . ?
C60 C58 C56 108.37(13) . . ?
C60 C58 C59 125.24(14) . . ?
C56 C58 C59 126.27(14) . . ?
C60 C58 Co2 69.75(8) . . ?
C56 C58 Co2 69.78(8) . . ?
C59 C58 Co2 129.38(11) . . ?
C58 C59 H76 109.5 . . ?
C58 C59 H77 109.5 . . ?
H76 C59 H77 109.5 . . ?
C58 C59 H75 109.5 . . ?
H76 C59 H75 109.5 . . ?
H77 C59 H75 109.5 . . ?
C58 C60 C54 107.57(13) . . ?
C58 C60 C61 126.12(14) . . ?
C54 C60 C61 126.25(14) . . ?
C58 C60 Co2 69.48(8) . . ?
C54 C60 Co2 69.26(8) . . ?
C61 C60 Co2 128.78(11) . . ?
C60 C61 H80 109.5 . . ?
C60 C61 H78 109.5 . . ?
H80 C61 H78 109.5 . . ?
C60 C61 H79 109.5 . . ?
H80 C61 H79 109.5 . . ?
H78 C61 H79 109.5 . . ?
C55 C62 H83 109.5 . . ?
C55 C62 H82 109.5 . . ?
H83 C62 H82 109.5 . . ?
C55 C62 H81 109.5 . . ?
H83 C62 H81 109.5 . . ?
H82 C62 H81 109.5 . . ?
C54 C63 H84 109.5 . . ?
C54 C63 H85 109.5 . . ?
H84 C63 H85 109.5 . . ?
C54 C63 H86 109.5 . . ?
H84 C63 H86 109.5 . . ?
H85 C63 H86 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
O2 Co1 O1 C1 117.41(16) . . . . ?
C31 Co1 O1 C1 -62.02(18) . . . . ?
O1 Co1 O2 C16 77.2(2) . . . . ?
C31 Co1 O2 C16 -103.3(2) . . . . ?
Co1 O1 C1 C10 -148.50(13) . . . . ?
Co1 O1 C1 C6 -31.7(2) . . . . ?
Co1 O1 C1 C2 96.03(17) . . . . ?
O1 C1 C2 C4 -52.55(16) . . . . ?
C10 C1 C2 C4 -167.22(13) . . . . ?
C6 C1 C2 C4 68.85(17) . . . . ?
O1 C1 C2 C3 -176.51(13) . . . . ?
C10 C1 C2 C3 68.81(16) . . . . ?
C6 C1 C2 C3 -55.11(18) . . . . ?
O1 C1 C2 C5 63.87(15) . . . . ?
C10 C1 C2 C5 -50.80(15) . . . . ?
C6 C1 C2 C5 -174.73(13) . . . . ?
O1 C1 C6 C9 67.84(15) . . . . ?
C10 C1 C6 C9 -176.12(12) . . . . ?
C2 C1 C6 C9 -52.22(17) . . . . ?
O1 C1 C6 C7 -168.69(13) . . . . ?
C10 C1 C6 C7 -52.65(17) . . . . ?
C2 C1 C6 C7 71.26(18) . . . . ?
O1 C1 C6 C8 -50.33(15) . . . . ?
C10 C1 C6 C8 65.71(15) . . . . ?
C2 C1 C6 C8 -170.39(13) . . . . ?
O1 C1 C10 C11 3.69(17) . . . . ?
C6 C1 C10 C11 -113.01(14) . . . . ?
C2 C1 C10 C11 117.32(14) . . . . ?
O1 C1 C10 C15 -174.38(14) . . . . ?
C6 C1 C10 C15 68.92(17) . . . . ?
C2 C1 C10 C15 -60.76(18) . . . . ?
C15 C10 C11 C12 0.2(2) . . . . ?
C1 C10 C11 C12 -178.04(14) . . . . ?
C10 C11 C12 C13 0.7(2) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C13 C14 C15 C10 0.6(2) . . . . ?
C11 C10 C15 C14 -0.8(2) . . . . ?
C1 C10 C15 C14 177.26(14) . . . . ?
Co1 O2 C16 C25 55.6(2) . . . . ?
Co1 O2 C16 C17 -61.2(2) . . . . ?
Co1 O2 C16 C21 173.10(16) . . . . ?
O2 C16 C17 C18 -60.31(15) . . . . ?
C25 C16 C17 C18 -178.80(12) . . . . ?
C21 C16 C17 C18 56.79(16) . . . . ?
O2 C16 C17 C20 56.95(14) . . . . ?
C25 C16 C17 C20 -61.54(14) . . . . ?
C21 C16 C17 C20 174.05(12) . . . . ?
O2 C16 C17 C19 174.58(12) . . . . ?
C25 C16 C17 C19 56.09(16) . . . . ?
C21 C16 C17 C19 -68.32(17) . . . . ?
O2 C16 C21 C22 160.46(13) . . . . ?
C25 C16 C21 C22 -81.91(15) . . . . ?
C17 C16 C21 C22 41.30(18) . . . . ?
O2 C16 C21 C24 38.00(15) . . . . ?
C25 C16 C21 C24 155.63(12) . . . . ?
C17 C16 C21 C24 -81.16(15) . . . . ?
O2 C16 C21 C23 -77.38(14) . . . . ?
C25 C16 C21 C23 40.24(15) . . . . ?
C17 C16 C21 C23 163.45(12) . . . . ?
O2 C16 C25 C30 -9.56(18) . . . . ?
C17 C16 C25 C30 107.53(15) . . . . ?
C21 C16 C25 C30 -123.38(14) . . . . ?
O2 C16 C25 C26 172.01(13) . . . . ?
C17 C16 C25 C26 -70.90(17) . . . . ?
C21 C16 C25 C26 58.20(18) . . . . ?
C30 C25 C26 C27 -0.2(2) . . . . ?
C16 C25 C26 C27 178.24(14) . . . . ?
C25 C26 C27 C28 -0.5(2) . . . . ?
C26 C27 C28 C29 0.4(2) . . . . ?
C27 C28 C29 C30 0.4(2) . . . . ?
C28 C29 C30 C25 -1.2(2) . . . . ?
C26 C25 C30 C29 1.1(2) . . . . ?
C16 C25 C30 C29 -177.47(14) . . . . ?
O2 Co1 C31 C32 103.58(12) . . . . ?
O1 Co1 C31 C32 -76.98(14) . . . . ?
O2 Co1 C31 C38 -78.58(12) . . . . ?
O1 Co1 C31 C38 100.86(11) . . . . ?
C38 C31 C32 C33 -164.82(14) . . . . ?
Co1 C31 C32 C33 13.0(2) . . . . ?
C38 C31 C32 C37 19.3(2) . . . . ?
Co1 C31 C32 C37 -162.88(11) . . . . ?
C37 C32 C33 C34 0.0(2) . . . . ?
C31 C32 C33 C34 -176.22(16) . . . . ?
C32 C33 C34 C35 1.1(3) . . . . ?
C33 C34 C35 C36 -1.0(3) . . . . ?
C34 C35 C36 C37 -0.1(2) . . . . ?
C35 C36 C37 C32 1.2(2) . . . . ?
C33 C32 C37 C36 -1.1(2) . . . . ?
C31 C32 C37 C36 174.91(14) . . . . ?
C32 C31 C38 C39 -140.71(14) . . . . ?
Co1 C31 C38 C39 41.30(18) . . . . ?
C32 C31 C38 C43 45.3(2) . . . . ?
Co1 C31 C38 C43 -132.65(13) . . . . ?
C43 C38 C39 C40 -1.8(2) . . . . ?
C31 C38 C39 C40 -176.13(14) . . . . ?
C38 C39 C40 C41 1.5(2) . . . . ?
C39 C40 C41 C42 0.3(3) . . . . ?
C40 C41 C42 C43 -1.7(3) . . . . ?
C41 C42 C43 C38 1.3(3) . . . . ?
C39 C38 C43 C42 0.5(2) . . . . ?
C31 C38 C43 C42 174.66(16) . . . . ?
C48 Co2 C44 C46 37.65(9) . . . . ?
C49 Co2 C44 C46 81.76(9) . . . . ?
C58 Co2 C44 C46 174.03(10) . . . . ?
C54 Co2 C44 C46 -107.44(9) . . . . ?
C55 Co2 C44 C46 -67.79(11) . . . . ?
C50 Co2 C44 C46 119.62(12) . . . . ?
C60 Co2 C44 C46 -151.01(8) . . . . ?
C56 Co2 C44 C46 -39.1(4) . . . . ?
C48 Co2 C44 C50 -81.97(9) . . . . ?
C49 Co2 C44 C50 -37.85(9) . . . . ?
C58 Co2 C44 C50 54.42(14) . . . . ?
C54 Co2 C44 C50 132.95(9) . . . . ?
C55 Co2 C44 C50 172.60(9) . . . . ?
C46 Co2 C44 C50 -119.62(12) . . . . ?
C60 Co2 C44 C50 89.38(9) . . . . ?
C56 Co2 C44 C50 -158.7(3) . . . . ?
C48 Co2 C44 C45 158.09(16) . . . . ?
C49 Co2 C44 C45 -157.79(16) . . . . ?
C58 Co2 C44 C45 -65.52(19) . . . . ?
C54 Co2 C44 C45 13.01(16) . . . . ?
C55 Co2 C44 C45 52.66(18) . . . . ?
C50 Co2 C44 C45 -119.94(19) . . . . ?
C46 Co2 C44 C45 120.45(18) . . . . ?
C60 Co2 C44 C45 -30.56(17) . . . . ?
C56 Co2 C44 C45 81.4(4) . . . . ?
C50 C44 C46 C48 -0.37(17) . . . . ?
C45 C44 C46 C48 176.51(14) . . . . ?
Co2 C44 C46 C48 -59.05(10) . . . . ?
C50 C44 C46 C47 -175.89(14) . . . . ?
C45 C44 C46 C47 1.0(2) . . . . ?
Co2 C44 C46 C47 125.43(15) . . . . ?
C50 C44 C46 Co2 58.68(10) . . . . ?
C45 C44 C46 Co2 -124.43(15) . . . . ?
C49 Co2 C46 C48 37.86(9) . . . . ?
C58 Co2 C46 C48 -38.7(4) . . . . ?
C54 Co2 C46 C48 -151.31(9) . . . . ?
C55 Co2 C46 C48 -107.64(9) . . . . ?
C50 Co2 C46 C48 81.90(9) . . . . ?
C60 Co2 C46 C48 172.97(10) . . . . ?
C56 Co2 C46 C48 -68.32(11) . . . . ?
C44 Co2 C46 C48 119.47(12) . . . . ?
C48 Co2 C46 C44 -119.47(12) . . . . ?
C49 Co2 C46 C44 -81.61(9) . . . . ?
C58 Co2 C46 C44 -158.1(4) . . . . ?
C54 Co2 C46 C44 89.22(9) . . . . ?
C55 Co2 C46 C44 132.89(9) . . . . ?
C50 Co2 C46 C44 -37.57(8) . . . . ?
C60 Co2 C46 C44 53.50(14) . . . . ?
C56 Co2 C46 C44 172.20(9) . . . . ?
C48 Co2 C46 C47 120.42(19) . . . . ?
C49 Co2 C46 C47 158.28(17) . . . . ?
C58 Co2 C46 C47 81.8(4) . . . . ?
C54 Co2 C46 C47 -30.89(17) . . . . ?
C55 Co2 C46 C47 12.78(17) . . . . ?
C50 Co2 C46 C47 -157.68(17) . . . . ?
C60 Co2 C46 C47 -66.6(2) . . . . ?
C56 Co2 C46 C47 52.10(18) . . . . ?
C44 Co2 C46 C47 -120.11(18) . . . . ?
C44 C46 C48 C49 0.14(16) . . . . ?
C47 C46 C48 C49 175.63(14) . . . . ?
Co2 C46 C48 C49 -59.26(10) . . . . ?
C44 C46 C48 C53 -176.62(14) . . . . ?
C47 C46 C48 C53 -1.1(2) . . . . ?
Co2 C46 C48 C53 123.98(15) . . . . ?
C44 C46 C48 Co2 59.40(10) . . . . ?
C47 C46 C48 Co2 -125.11(15) . . . . ?
C49 Co2 C48 C46 -119.24(12) . . . . ?
C58 Co2 C48 C46 172.68(9) . . . . ?
C54 Co2 C48 C46 53.15(15) . . . . ?
C55 Co2 C48 C46 89.23(10) . . . . ?
C50 Co2 C48 C46 -81.54(9) . . . . ?
C60 Co2 C48 C46 -153.9(4) . . . . ?
C56 Co2 C48 C46 132.90(9) . . . . ?
C44 Co2 C48 C46 -37.60(9) . . . . ?
C58 Co2 C48 C49 -68.08(11) . . . . ?
C54 Co2 C48 C49 172.40(10) . . . . ?
C55 Co2 C48 C49 -151.53(9) . . . . ?
C50 Co2 C48 C49 37.71(9) . . . . ?
C46 Co2 C48 C49 119.24(12) . . . . ?
C60 Co2 C48 C49 -34.7(4) . . . . ?
C56 Co2 C48 C49 -107.86(9) . . . . ?
C44 Co2 C48 C49 81.64(9) . . . . ?
C49 Co2 C48 C53 120.39(17) . . . . ?
C58 Co2 C48 C53 52.31(17) . . . . ?
C54 Co2 C48 C53 -67.22(19) . . . . ?
C55 Co2 C48 C53 -31.14(16) . . . . ?
C50 Co2 C48 C53 158.09(16) . . . . ?
C46 Co2 C48 C53 -120.37(18) . . . . ?
C60 Co2 C48 C53 85.7(4) . . . . ?
C56 Co2 C48 C53 12.53(16) . . . . ?
C44 Co2 C48 C53 -157.97(16) . . . . ?
C46 C48 C49 C50 0.14(16) . . . . ?
C53 C48 C49 C50 176.89(14) . . . . ?
Co2 C48 C49 C50 -59.28(10) . . . . ?
C46 C48 C49 C52 -177.11(14) . . . . ?
C53 C48 C49 C52 -0.4(2) . . . . ?
Co2 C48 C49 C52 123.47(15) . . . . ?
C46 C48 C49 Co2 59.42(10) . . . . ?
C53 C48 C49 Co2 -123.83(15) . . . . ?
C48 Co2 C49 C50 119.39(12) . . . . ?
C58 Co2 C49 C50 -107.28(9) . . . . ?
C54 Co2 C49 C50 -33.9(4) . . . . ?
C55 Co2 C49 C50 172.71(10) . . . . ?
C46 Co2 C49 C50 81.67(9) . . . . ?
C60 Co2 C49 C50 -67.26(11) . . . . ?
C56 Co2 C49 C50 -151.02(9) . . . . ?
C44 Co2 C49 C50 37.77(9) . . . . ?
C58 Co2 C49 C48 133.32(9) . . . . ?
C54 Co2 C49 C48 -153.3(3) . . . . ?
C55 Co2 C49 C48 53.32(14) . . . . ?
C50 Co2 C49 C48 -119.39(12) . . . . ?
C46 Co2 C49 C48 -37.73(9) . . . . ?
C60 Co2 C49 C48 173.34(9) . . . . ?
C56 Co2 C49 C48 89.58(10) . . . . ?
C44 Co2 C49 C48 -81.62(9) . . . . ?
C48 Co2 C49 C52 -121.02(18) . . . . ?
C58 Co2 C49 C52 12.30(16) . . . . ?
C54 Co2 C49 C52 85.7(4) . . . . ?
C55 Co2 C49 C52 -67.71(19) . . . . ?
C50 Co2 C49 C52 119.58(18) . . . . ?
C46 Co2 C49 C52 -158.75(16) . . . . ?
C60 Co2 C49 C52 52.32(17) . . . . ?
C56 Co2 C49 C52 -31.44(16) . . . . ?
C44 Co2 C49 C52 157.36(16) . . . . ?
C48 C49 C50 C44 -0.37(16) . . . . ?
C52 C49 C50 C44 176.93(14) . . . . ?
Co2 C49 C50 C44 -59.50(10) . . . . ?
C48 C49 C50 C51 -177.07(14) . . . . ?
C52 C49 C50 C51 0.2(2) . . . . ?
Co2 C49 C50 C51 123.80(15) . . . . ?
C48 C49 C50 Co2 59.13(10) . . . . ?
C52 C49 C50 Co2 -123.57(15) . . . . ?
C46 C44 C50 C49 0.46(17) . . . . ?
C45 C44 C50 C49 -176.44(14) . . . . ?
Co2 C44 C50 C49 59.16(10) . . . . ?
C46 C44 C50 C51 177.15(14) . . . . ?
C45 C44 C50 C51 0.3(2) . . . . ?
Co2 C44 C50 C51 -124.15(15) . . . . ?
C46 C44 C50 Co2 -58.69(10) . . . . ?
C45 C44 C50 Co2 124.41(15) . . . . ?
C48 Co2 C50 C49 -37.75(9) . . . . ?
C58 Co2 C50 C49 90.03(9) . . . . ?
C54 Co2 C50 C49 173.18(9) . . . . ?
C55 Co2 C50 C49 -155.4(3) . . . . ?
C46 Co2 C50 C49 -81.67(9) . . . . ?
C60 Co2 C50 C49 133.46(9) . . . . ?
C56 Co2 C50 C49 54.56(15) . . . . ?
C44 Co2 C50 C49 -119.19(13) . . . . ?
C48 Co2 C50 C44 81.44(9) . . . . ?
C49 Co2 C50 C44 119.19(13) . . . . ?
C58 Co2 C50 C44 -150.78(9) . . . . ?
C54 Co2 C50 C44 -67.63(11) . . . . ?
C55 Co2 C50 C44 -36.2(4) . . . . ?
C46 Co2 C50 C44 37.52(9) . . . . ?
C60 Co2 C50 C44 -107.35(9) . . . . ?
C56 Co2 C50 C44 173.75(11) . . . . ?
C48 Co2 C50 C51 -157.85(16) . . . . ?
C49 Co2 C50 C51 -120.10(18) . . . . ?
C58 Co2 C50 C51 -30.06(16) . . . . ?
C54 Co2 C50 C51 53.09(17) . . . . ?
C55 Co2 C50 C51 84.5(4) . . . . ?
C46 Co2 C50 C51 158.23(16) . . . . ?
C60 Co2 C50 C51 13.37(16) . . . . ?
C56 Co2 C50 C51 -65.53(19) . . . . ?
C44 Co2 C50 C51 120.72(18) . . . . ?
C48 Co2 C54 C55 54.37(14) . . . . ?
C49 Co2 C54 C55 -158.4(3) . . . . ?
C58 Co2 C54 C55 -81.78(9) . . . . ?
C50 Co2 C54 C55 172.51(9) . . . . ?
C46 Co2 C54 C55 89.60(10) . . . . ?
C60 Co2 C54 C55 -119.56(12) . . . . ?
C56 Co2 C54 C55 -37.79(9) . . . . ?
C44 Co2 C54 C55 133.00(9) . . . . ?
C48 Co2 C54 C60 173.93(10) . . . . ?
C49 Co2 C54 C60 -38.9(4) . . . . ?
C58 Co2 C54 C60 37.78(9) . . . . ?
C55 Co2 C54 C60 119.56(12) . . . . ?
C50 Co2 C54 C60 -67.93(11) . . . . ?
C46 Co2 C54 C60 -150.84(9) . . . . ?
C56 Co2 C54 C60 81.77(9) . . . . ?
C44 Co2 C54 C60 -107.44(9) . . . . ?
C48 Co2 C54 C63 -66.63(19) . . . . ?
C49 Co2 C54 C63 80.6(4) . . . . ?
C58 Co2 C54 C63 157.22(16) . . . . ?
C55 Co2 C54 C63 -121.00(18) . . . . ?
C50 Co2 C54 C63 51.51(17) . . . . ?
C46 Co2 C54 C63 -31.40(16) . . . . ?
C60 Co2 C54 C63 119.44(18) . . . . ?
C56 Co2 C54 C63 -158.79(16) . . . . ?
C44 Co2 C54 C63 12.00(16) . . . . ?
C60 C54 C55 C56 0.24(17) . . . . ?
C63 C54 C55 C56 -177.27(14) . . . . ?
Co2 C54 C55 C56 59.54(10) . . . . ?
C60 C54 C55 C62 177.52(14) . . . . ?
C63 C54 C55 C62 0.0(2) . . . . ?
Co2 C54 C55 C62 -123.18(16) . . . . ?
C60 C54 C55 Co2 -59.30(10) . . . . ?
C63 C54 C55 Co2 123.19(15) . . . . ?
C48 Co2 C55 C56 90.16(10) . . . . ?
C49 Co2 C55 C56 54.63(15) . . . . ?
C58 Co2 C55 C56 -37.61(9) . . . . ?
C54 Co2 C55 C56 -119.09(12) . . . . ?
C50 Co2 C55 C56 -155.8(3) . . . . ?
C46 Co2 C55 C56 133.67(9) . . . . ?
C60 Co2 C55 C56 -81.47(9) . . . . ?
C44 Co2 C55 C56 173.23(9) . . . . ?
C48 Co2 C55 C54 -150.75(9) . . . . ?
C49 Co2 C55 C54 173.72(10) . . . . ?
C58 Co2 C55 C54 81.48(9) . . . . ?
C50 Co2 C55 C54 -36.8(4) . . . . ?
C46 Co2 C55 C54 -107.24(9) . . . . ?
C60 Co2 C55 C54 37.62(9) . . . . ?
C56 Co2 C55 C54 119.09(12) . . . . ?
C44 Co2 C55 C54 -67.68(11) . . . . ?
C48 Co2 C55 C62 -30.55(17) . . . . ?
C49 Co2 C55 C62 -66.1(2) . . . . ?
C58 Co2 C55 C62 -158.32(17) . . . . ?
C54 Co2 C55 C62 120.20(19) . . . . ?
C50 Co2 C55 C62 83.4(4) . . . . ?
C46 Co2 C55 C62 12.97(17) . . . . ?
C60 Co2 C55 C62 157.82(17) . . . . ?
C56 Co2 C55 C62 -120.71(19) . . . . ?
C44 Co2 C55 C62 52.52(18) . . . . ?
C54 C55 C56 C58 -0.42(17) . . . . ?
C62 C55 C56 C58 -177.70(14) . . . . ?
Co2 C55 C56 C58 58.85(10) . . . . ?
C54 C55 C56 C57 176.73(15) . . . . ?
C62 C55 C56 C57 -0.6(3) . . . . ?
Co2 C55 C56 C57 -124.00(16) . . . . ?
C54 C55 C56 Co2 -59.28(10) . . . . ?
C62 C55 C56 Co2 123.45(16) . . . . ?
C48 Co2 C56 C55 -106.98(9) . . . . ?
C49 Co2 C56 C55 -150.85(9) . . . . ?
C58 Co2 C56 C55 119.54(12) . . . . ?
C54 Co2 C56 C55 37.94(9) . . . . ?
C50 Co2 C56 C55 172.81(11) . . . . ?
C46 Co2 C56 C55 -67.03(11) . . . . ?
C60 Co2 C56 C55 82.01(9) . . . . ?
C44 Co2 C56 C55 -33.5(4) . . . . ?
C48 Co2 C56 C58 133.47(9) . . . . ?
C49 Co2 C56 C58 89.60(9) . . . . ?
C54 Co2 C56 C58 -81.60(9) . . . . ?
C55 Co2 C56 C58 -119.54(12) . . . . ?
C50 Co2 C56 C58 53.26(14) . . . . ?
C46 Co2 C56 C58 173.42(8) . . . . ?
C60 Co2 C56 C58 -37.54(8) . . . . ?
C44 Co2 C56 C58 -153.1(3) . . . . ?
C48 Co2 C56 C57 13.15(17) . . . . ?
C49 Co2 C56 C57 -30.72(17) . . . . ?
C58 Co2 C56 C57 -120.32(19) . . . . ?
C54 Co2 C56 C57 158.08(17) . . . . ?
C55 Co2 C56 C57 120.13(19) . . . . ?
C50 Co2 C56 C57 -67.1(2) . . . . ?
C46 Co2 C56 C57 53.10(18) . . . . ?
C60 Co2 C56 C57 -157.86(17) . . . . ?
C44 Co2 C56 C57 86.6(4) . . . . ?
C55 C56 C58 C60 0.45(17) . . . . ?
C57 C56 C58 C60 -176.70(15) . . . . ?
Co2 C56 C58 C60 59.27(10) . . . . ?
C55 C56 C58 C59 176.54(14) . . . . ?
C57 C56 C58 C59 -0.6(2) . . . . ?
Co2 C56 C58 C59 -124.63(15) . . . . ?
C55 C56 C58 Co2 -58.82(10) . . . . ?
C57 C56 C58 Co2 124.03(16) . . . . ?
C48 Co2 C58 C60 172.63(9) . . . . ?
C49 Co2 C58 C60 132.61(9) . . . . ?
C54 Co2 C58 C60 -37.91(9) . . . . ?
C55 Co2 C58 C60 -82.02(9) . . . . ?
C50 Co2 C58 C60 88.78(9) . . . . ?
C46 Co2 C58 C60 -154.0(4) . . . . ?
C56 Co2 C58 C60 -119.59(12) . . . . ?
C44 Co2 C58 C60 52.70(14) . . . . ?
C48 Co2 C58 C56 -67.78(11) . . . . ?
C49 Co2 C58 C56 -107.80(9) . . . . ?
C54 Co2 C58 C56 81.68(9) . . . . ?
C55 Co2 C58 C56 37.57(9) . . . . ?
C50 Co2 C58 C56 -151.63(9) . . . . ?
C46 Co2 C58 C56 -34.4(4) . . . . ?
C60 Co2 C58 C56 119.59(12) . . . . ?
C44 Co2 C58 C56 172.30(10) . . . . ?
C48 Co2 C58 C59 53.11(18) . . . . ?
C49 Co2 C58 C59 13.08(16) . . . . ?
C54 Co2 C58 C59 -157.43(16) . . . . ?
C55 Co2 C58 C59 158.45(16) . . . . ?
C50 Co2 C58 C59 -30.75(16) . . . . ?
C46 Co2 C58 C59 86.5(4) . . . . ?
C60 Co2 C58 C59 -119.52(18) . . . . ?
C56 Co2 C58 C59 120.88(18) . . . . ?
C44 Co2 C58 C59 -66.82(19) . . . . ?
C56 C58 C60 C54 -0.30(16) . . . . ?
C59 C58 C60 C54 -176.44(14) . . . . ?
Co2 C58 C60 C54 58.99(10) . . . . ?
C56 C58 C60 C61 177.02(14) . . . . ?
C59 C58 C60 C61 0.9(2) . . . . ?
Co2 C58 C60 C61 -123.69(15) . . . . ?
C56 C58 C60 Co2 -59.29(10) . . . . ?
C59 C58 C60 Co2 124.57(15) . . . . ?
C55 C54 C60 C58 0.03(16) . . . . ?
C63 C54 C60 C58 177.59(14) . . . . ?
Co2 C54 C60 C58 -59.13(10) . . . . ?
C55 C54 C60 C61 -177.28(14) . . . . ?
C63 C54 C60 C61 0.3(2) . . . . ?
Co2 C54 C60 C61 123.56(15) . . . . ?
C55 C54 C60 Co2 59.16(10) . . . . ?
C63 C54 C60 Co2 -123.29(15) . . . . ?
C48 Co2 C60 C58 -38.7(4) . . . . ?
C49 Co2 C60 C58 -68.62(11) . . . . ?
C54 Co2 C60 C58 119.11(12) . . . . ?
C55 Co2 C60 C58 81.46(9) . . . . ?
C50 Co2 C60 C58 -108.11(9) . . . . ?
C46 Co2 C60 C58 173.02(10) . . . . ?
C56 Co2 C60 C58 37.59(9) . . . . ?
C44 Co2 C60 C58 -151.60(9) . . . . ?
C48 Co2 C60 C54 -157.8(4) . . . . ?
C49 Co2 C60 C54 172.27(9) . . . . ?
C58 Co2 C60 C54 -119.11(12) . . . . ?
C55 Co2 C60 C54 -37.65(9) . . . . ?
C50 Co2 C60 C54 132.78(9) . . . . ?
C46 Co2 C60 C54 53.91(14) . . . . ?
C56 Co2 C60 C54 -81.52(9) . . . . ?
C44 Co2 C60 C54 89.29(10) . . . . ?
C48 Co2 C60 C61 81.8(4) . . . . ?
C49 Co2 C60 C61 51.82(16) . . . . ?
C58 Co2 C60 C61 120.44(17) . . . . ?
C54 Co2 C60 C61 -120.45(17) . . . . ?
C55 Co2 C60 C61 -158.10(15) . . . . ?
C50 Co2 C60 C61 12.33(15) . . . . ?
C46 Co2 C60 C61 -66.54(18) . . . . ?
C56 Co2 C60 C61 158.02(15) . . . . ?
C44 Co2 C60 C61 -31.16(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        28.53
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.056
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_sg794
_database_code_depnum_ccdc_archive 'CCDC 1994784'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman' 'Wayne State University'
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        6
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H48 Co N'
_chemical_formula_weight         625.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   14.6058(7)
_cell_length_b                   14.6784(7)
_cell_length_c                   30.7441(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6591.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6261
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      25.69

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9219
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68527
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.69
_reflns_number_total             6261
_reflns_number_gt                3998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0514P)²+5.7518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6261
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.76647(3) 0.16245(3) 0.664909(12) 0.01731(12) Uani 1 1 d . . .
N1 N 1.06551(17) 0.23308(17) 0.63757(7) 0.0171(6) Uani 1 1 d . . .
C1 C 0.6983(2) 0.2754(2) 0.64695(10) 0.0202(7) Uani 1 1 d . . .
C2 C 0.7582(2) 0.2498(2) 0.61281(9) 0.0194(7) Uani 1 1 d . . .
C3 C 0.8528(2) 0.2576(2) 0.62683(9) 0.0171(7) Uani 1 1 d . . .
C4 C 0.8472(2) 0.2765(2) 0.67322(9) 0.0178(7) Uani 1 1 d . . .
C5 C 0.9232(2) 0.2920(2) 0.70496(9) 0.0223(7) Uani 1 1 d . . .
H5A H 0.9398 0.3567 0.7050 0.033 Uiso 1 1 calc R . .
H5B H 0.9765 0.2555 0.6965 0.033 Uiso 1 1 calc R . .
H5C H 0.9030 0.2741 0.7341 0.033 Uiso 1 1 calc R . .
C6 C 0.7537(2) 0.2929(2) 0.68455(9) 0.0192(7) Uani 1 1 d . . .
C7 C 0.7202(2) 0.3254(2) 0.72778(10) 0.0255(8) Uani 1 1 d . . .
H7A H 0.7298 0.3913 0.7301 0.038 Uiso 1 1 calc R . .
H7B H 0.7540 0.2944 0.7510 0.038 Uiso 1 1 calc R . .
H7C H 0.6547 0.3119 0.7306 0.038 Uiso 1 1 calc R . .
C8 C 0.9253(2) 0.2450(2) 0.59704(9) 0.0178(7) Uani 1 1 d . . .
C9 C 1.0217(2) 0.2417(2) 0.60091(9) 0.0169(7) Uani 1 1 d . . .
C10 C 1.1614(2) 0.2312(2) 0.64015(9) 0.0189(7) Uani 1 1 d . . .
C11 C 1.2102(2) 0.1499(2) 0.63267(9) 0.0197(7) Uani 1 1 d . . .
C12 C 1.1610(2) 0.0637(2) 0.62030(10) 0.0236(8) Uani 1 1 d . . .
H12A H 1.2057 0.0180 0.6108 0.035 Uiso 1 1 calc R . .
H12B H 1.1181 0.0764 0.5966 0.035 Uiso 1 1 calc R . .
H12C H 1.1272 0.0404 0.6455 0.035 Uiso 1 1 calc R . .
C13 C 1.3044(2) 0.1497(2) 0.63831(9) 0.0239(8) Uani 1 1 d . . .
H13 H 1.3379 0.0955 0.6326 0.029 Uiso 1 1 calc R . .
C14 C 1.3504(2) 0.2262(2) 0.65205(9) 0.0268(8) Uani 1 1 d . . .
H14 H 1.4149 0.2248 0.6558 0.032 Uiso 1 1 calc R . .
C15 C 1.3022(2) 0.3050(2) 0.66027(10) 0.0272(8) Uani 1 1 d . . .
H15 H 1.3340 0.3578 0.6698 0.033 Uiso 1 1 calc R . .
C16 C 1.2080(2) 0.3086(2) 0.65491(9) 0.0205(7) Uani 1 1 d . . .
C17 C 1.1556(2) 0.3938(2) 0.66563(10) 0.0247(7) Uani 1 1 d . . .
H17A H 1.1973 0.4389 0.6783 0.037 Uiso 1 1 calc R . .
H17B H 1.1071 0.3795 0.6866 0.037 Uiso 1 1 calc R . .
H17C H 1.1283 0.4186 0.6390 0.037 Uiso 1 1 calc R . .
C18 C 1.0769(2) 0.2522(2) 0.55801(9) 0.0171(7) Uani 1 1 d . . .
C19 C 1.1083(2) 0.3499(2) 0.55109(9) 0.0175(7) Uani 1 1 d . . .
C20 C 1.1961(2) 0.3660(2) 0.53595(10) 0.0225(7) Uani 1 1 d . . .
H20 H 1.2367 0.3162 0.5318 0.027 Uiso 1 1 calc R . .
C21 C 1.2252(2) 0.4529(2) 0.52678(10) 0.0275(8) Uani 1 1 d . . .
H21 H 1.2856 0.4626 0.5163 0.033 Uiso 1 1 calc R . .
C22 C 1.1676(2) 0.5257(2) 0.53265(10) 0.0259(8) Uani 1 1 d . . .
H22 H 1.1875 0.5856 0.5258 0.031 Uiso 1 1 calc R . .
C23 C 1.0804(2) 0.5111(2) 0.54863(10) 0.0257(8) Uani 1 1 d . . .
H23 H 1.0406 0.5614 0.5533 0.031 Uiso 1 1 calc R . .
C24 C 1.0510(2) 0.4238(2) 0.55781(9) 0.0207(7) Uani 1 1 d . . .
H24 H 0.9909 0.4143 0.5688 0.025 Uiso 1 1 calc R . .
C25 C 1.0312(2) 0.2145(2) 0.51735(9) 0.0172(7) Uani 1 1 d . . .
C26 C 1.0523(2) 0.1282(2) 0.50269(10) 0.0239(8) Uani 1 1 d . . .
H26 H 1.0958 0.0925 0.5182 0.029 Uiso 1 1 calc R . .
C27 C 1.0111(2) 0.0926(2) 0.46566(10) 0.0280(8) Uani 1 1 d . . .
H27 H 1.0258 0.0326 0.4564 0.034 Uiso 1 1 calc R . .
C28 C 0.9496(2) 0.1431(2) 0.44249(10) 0.0250(8) Uani 1 1 d . . .
H28 H 0.9213 0.1185 0.4173 0.030 Uiso 1 1 calc R . .
C29 C 0.9291(2) 0.2303(2) 0.45601(10) 0.0247(8) Uani 1 1 d . . .
H29 H 0.8870 0.2662 0.4399 0.030 Uiso 1 1 calc R . .
C30 C 0.9696(2) 0.2655(2) 0.49290(9) 0.0224(7) Uani 1 1 d . . .
H30 H 0.9551 0.3258 0.5018 0.027 Uiso 1 1 calc R . .
C31 C 0.7294(2) 0.2298(2) 0.56695(9) 0.0246(8) Uani 1 1 d . . .
H31A H 0.6642 0.2139 0.5665 0.037 Uiso 1 1 calc R . .
H31B H 0.7653 0.1786 0.5556 0.037 Uiso 1 1 calc R . .
H31C H 0.7397 0.2837 0.5488 0.037 Uiso 1 1 calc R . .
C32 C 0.5971(2) 0.2851(2) 0.64421(10) 0.0272(8) Uani 1 1 d . . .
H32A H 0.5817 0.3459 0.6333 0.041 Uiso 1 1 calc R . .
H32B H 0.5703 0.2766 0.6732 0.041 Uiso 1 1 calc R . .
H32C H 0.5725 0.2390 0.6243 0.041 Uiso 1 1 calc R . .
C33 C 0.8403(2) 0.0452(2) 0.67373(11) 0.0254(8) Uani 1 1 d . . .
C34 C 0.7949(2) 0.0712(2) 0.71307(10) 0.0247(8) Uani 1 1 d . . .
C35 C 0.8418(3) 0.0880(3) 0.75569(11) 0.0411(10) Uani 1 1 d . . .
H35A H 0.8050 0.1301 0.7732 0.062 Uiso 1 1 calc R . .
H35B H 0.9023 0.1146 0.7504 0.062 Uiso 1 1 calc R . .
H35C H 0.8487 0.0302 0.7713 0.062 Uiso 1 1 calc R . .
C36 C 0.6996(2) 0.0706(2) 0.70546(10) 0.0253(8) Uani 1 1 d . . .
C37 C 0.6274(3) 0.0900(3) 0.73908(12) 0.0437(11) Uani 1 1 d . . .
H37A H 0.5746 0.1190 0.7251 0.066 Uiso 1 1 calc R . .
H37B H 0.6525 0.1308 0.7613 0.066 Uiso 1 1 calc R . .
H37C H 0.6081 0.0328 0.7527 0.066 Uiso 1 1 calc R . .
C38 C 0.6846(2) 0.0482(2) 0.66169(11) 0.0273(8) Uani 1 1 d . . .
C39 C 0.7714(2) 0.0311(2) 0.64166(10) 0.0262(8) Uani 1 1 d . . .
C40 C 0.7866(3) 0.0035(3) 0.59540(10) 0.0434(10) Uani 1 1 d . . .
H40A H 0.7976 -0.0623 0.5940 0.065 Uiso 1 1 calc R . .
H40B H 0.8398 0.0360 0.5837 0.065 Uiso 1 1 calc R . .
H40C H 0.7323 0.0187 0.5781 0.065 Uiso 1 1 calc R . .
C41 C 0.5938(3) 0.0365(3) 0.64012(13) 0.0451(11) Uani 1 1 d . . .
H41A H 0.5774 -0.0283 0.6398 0.068 Uiso 1 1 calc R . .
H41B H 0.5972 0.0592 0.6102 0.068 Uiso 1 1 calc R . .
H41C H 0.5472 0.0707 0.6562 0.068 Uiso 1 1 calc R . .
C42 C 0.9408(2) 0.0364(2) 0.66663(13) 0.0387(9) Uani 1 1 d . . .
H42A H 0.9730 0.0829 0.6837 0.058 Uiso 1 1 calc R . .
H42B H 0.9546 0.0449 0.6357 0.058 Uiso 1 1 calc R . .
H42C H 0.9611 -0.0243 0.6758 0.058 Uiso 1 1 calc R . .
H18 H 1.1335(19) 0.2166(18) 0.5615(8) 0.005(7) Uiso 1 1 d . . .
H8 H 0.9017(18) 0.2406(18) 0.5680(9) 0.008(7) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C1 2.011(3) . ?
Co1 C6 2.016(3) . ?
Co1 C34 2.040(3) . ?
Co1 C33 2.049(3) . ?
Co1 C39 2.057(3) . ?
Co1 C2 2.056(3) . ?
Co1 C4 2.063(3) . ?
Co1 C38 2.063(3) . ?
Co1 C36 2.080(3) . ?
Co1 C3 2.216(3) . ?
N1 C9 1.302(4) . ?
N1 C10 1.403(4) . ?
C1 C2 1.417(4) . ?
C1 C6 1.434(4) . ?
C1 C32 1.488(4) . ?
C2 C3 1.452(4) . ?
C2 C31 1.500(4) . ?
C3 C8 1.413(4) . ?
C3 C4 1.455(4) . ?
C4 C6 1.430(4) . ?
C4 C5 1.495(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.495(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.414(4) . ?
C8 H8 0.96(3) . ?
C9 C18 1.554(4) . ?
C10 C16 1.399(4) . ?
C10 C11 1.409(4) . ?
C11 C13 1.387(4) . ?
C11 C12 1.504(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.376(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.503(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.519(4) . ?
C18 C25 1.522(4) . ?
C18 H18 0.98(3) . ?
C19 C24 1.387(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.374(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 C30 1.391(4) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.365(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C39 1.424(5) . ?
C33 C34 1.431(4) . ?
C33 C42 1.490(5) . ?
C34 C36 1.411(5) . ?
C34 C35 1.499(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.403(4) . ?
C36 C37 1.504(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.432(5) . ?
C38 C41 1.492(5) . ?
C39 C40 1.496(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 C6 41.72(12) . . ?
C1 Co1 C34 147.31(13) . . ?
C6 Co1 C34 115.16(12) . . ?
C1 Co1 C33 171.61(13) . . ?
C6 Co1 C33 143.78(13) . . ?
C34 Co1 C33 40.98(12) . . ?
C1 Co1 C39 133.98(13) . . ?
C6 Co1 C39 175.65(13) . . ?
C34 Co1 C39 68.26(12) . . ?
C33 Co1 C39 40.57(13) . . ?
C1 Co1 C2 40.76(12) . . ?
C6 Co1 C2 68.62(12) . . ?
C34 Co1 C2 170.96(14) . . ?
C33 Co1 C2 131.17(13) . . ?
C39 Co1 C2 108.42(12) . . ?
C1 Co1 C4 69.40(13) . . ?
C6 Co1 C4 41.02(12) . . ?
C34 Co1 C4 109.07(12) . . ?
C33 Co1 C4 111.37(13) . . ?
C39 Co1 C4 141.55(13) . . ?
C2 Co1 C4 67.91(12) . . ?
C1 Co1 C38 111.72(13) . . ?
C6 Co1 C38 137.13(13) . . ?
C34 Co1 C38 67.58(13) . . ?
C33 Co1 C38 68.19(13) . . ?
C39 Co1 C38 40.68(14) . . ?
C2 Co1 C38 115.84(13) . . ?
C4 Co1 C38 175.62(12) . . ?
C1 Co1 C36 117.81(13) . . ?
C6 Co1 C36 113.11(12) . . ?
C34 Co1 C36 40.04(13) . . ?
C33 Co1 C36 67.86(13) . . ?
C39 Co1 C36 67.50(13) . . ?
C2 Co1 C36 147.56(13) . . ?
C4 Co1 C36 136.05(12) . . ?
C38 Co1 C36 39.59(13) . . ?
C1 Co1 C3 67.49(12) . . ?
C6 Co1 C3 67.21(11) . . ?
C34 Co1 C3 132.98(13) . . ?
C33 Co1 C3 107.45(12) . . ?
C39 Co1 C3 112.76(12) . . ?
C2 Co1 C3 39.53(11) . . ?
C4 Co1 C3 39.56(10) . . ?
C38 Co1 C3 144.80(12) . . ?
C36 Co1 C3 172.90(13) . . ?
C9 N1 C10 122.8(2) . . ?
C2 C1 C6 107.2(3) . . ?
C2 C1 C32 126.6(3) . . ?
C6 C1 C32 126.1(3) . . ?
C2 C1 Co1 71.31(18) . . ?
C6 C1 Co1 69.32(17) . . ?
C32 C1 Co1 125.9(2) . . ?
C1 C2 C3 110.3(3) . . ?
C1 C2 C31 125.1(3) . . ?
C3 C2 C31 124.1(3) . . ?
C1 C2 Co1 67.94(17) . . ?
C3 C2 Co1 76.20(17) . . ?
C31 C2 Co1 128.8(2) . . ?
C8 C3 C2 120.7(3) . . ?
C8 C3 C4 134.7(3) . . ?
C2 C3 C4 104.6(3) . . ?
C8 C3 Co1 133.4(2) . . ?
C2 C3 Co1 64.28(16) . . ?
C4 C3 Co1 64.54(16) . . ?
C6 C4 C3 109.0(3) . . ?
C6 C4 C5 121.6(3) . . ?
C3 C4 C5 128.8(3) . . ?
C6 C4 Co1 67.73(17) . . ?
C3 C4 Co1 75.90(17) . . ?
C5 C4 Co1 129.0(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C1 108.2(3) . . ?
C4 C6 C7 125.7(3) . . ?
C1 C6 C7 126.1(3) . . ?
C4 C6 Co1 71.24(17) . . ?
C1 C6 Co1 68.97(17) . . ?
C7 C6 Co1 126.9(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 C9 134.1(3) . . ?
C3 C8 H8 110.0(16) . . ?
C9 C8 H8 115.8(16) . . ?
N1 C9 C8 124.4(3) . . ?
N1 C9 C18 119.3(3) . . ?
C8 C9 C18 116.2(3) . . ?
C16 C10 N1 119.2(3) . . ?
C16 C10 C11 119.6(3) . . ?
N1 C10 C11 120.8(3) . . ?
C13 C11 C10 118.9(3) . . ?
C13 C11 C12 120.2(3) . . ?
C10 C11 C12 120.9(3) . . ?
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 . . ?
C14 C13 C11 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C11 C13 H13 119.3 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C10 119.4(3) . . ?
C15 C16 C17 120.7(3) . . ?
C10 C16 C17 119.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C25 111.1(2) . . ?
C19 C18 C9 111.7(2) . . ?
C25 C18 C9 115.7(2) . . ?
C19 C18 H18 105.3(16) . . ?
C25 C18 H18 105.4(15) . . ?
C9 C18 H18 106.8(15) . . ?
C24 C19 C20 118.4(3) . . ?
C24 C19 C18 122.4(3) . . ?
C20 C19 C18 119.2(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C26 C25 C30 117.5(3) . . ?
C26 C25 C18 120.3(3) . . ?
C30 C25 C18 122.1(3) . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C2 C31 H31A 109.5 . . ?
C2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C32 H32A 109.5 . . ?
C1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C39 C33 C34 107.2(3) . . ?
C39 C33 C42 125.6(3) . . ?
C34 C33 C42 127.1(3) . . ?
C39 C33 Co1 70.00(18) . . ?
C34 C33 Co1 69.15(18) . . ?
C42 C33 Co1 124.9(2) . . ?
C36 C34 C33 108.4(3) . . ?
C36 C34 C35 126.6(3) . . ?
C33 C34 C35 124.8(3) . . ?
C36 C34 Co1 71.50(19) . . ?
C33 C34 Co1 69.88(18) . . ?
C35 C34 Co1 128.3(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C34 108.4(3) . . ?
C38 C36 C37 126.4(3) . . ?
C34 C36 C37 125.2(3) . . ?
C38 C36 Co1 69.56(18) . . ?
C34 C36 Co1 68.45(18) . . ?
C37 C36 Co1 128.2(2) . . ?
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 . . ?
C36 C38 C39 108.3(3) . . ?
C36 C38 C41 126.3(3) . . ?
C39 C38 C41 125.2(3) . . ?
C36 C38 Co1 70.86(19) . . ?
C39 C38 Co1 69.44(18) . . ?
C41 C38 Co1 129.1(2) . . ?
C33 C39 C38 107.6(3) . . ?
C33 C39 C40 126.4(3) . . ?
C38 C39 C40 126.0(3) . . ?
C33 C39 Co1 69.43(18) . . ?
C38 C39 Co1 69.88(18) . . ?
C40 C39 Co1 126.2(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
C6 Co1 C1 C2 117.5(3) . . . . ?
C34 Co1 C1 C2 173.1(2) . . . . ?
C33 Co1 C1 C2 -17.2(10) . . . . ?
C39 Co1 C1 C2 -63.4(3) . . . . ?
C4 Co1 C1 C2 79.68(19) . . . . ?
C38 Co1 C1 C2 -104.9(2) . . . . ?
C36 Co1 C1 C2 -148.16(18) . . . . ?
C3 Co1 C1 C2 37.05(17) . . . . ?
C34 Co1 C1 C6 55.6(3) . . . . ?
C33 Co1 C1 C6 -134.7(9) . . . . ?
C39 Co1 C1 C6 179.02(19) . . . . ?
C2 Co1 C1 C6 -117.5(3) . . . . ?
C4 Co1 C1 C6 -37.86(17) . . . . ?
C38 Co1 C1 C6 137.61(18) . . . . ?
C36 Co1 C1 C6 94.3(2) . . . . ?
C3 Co1 C1 C6 -80.48(18) . . . . ?
C6 Co1 C1 C32 -120.3(3) . . . . ?
C34 Co1 C1 C32 -64.7(4) . . . . ?
C33 Co1 C1 C32 105.0(9) . . . . ?
C39 Co1 C1 C32 58.8(3) . . . . ?
C2 Co1 C1 C32 122.2(3) . . . . ?
C4 Co1 C1 C32 -158.1(3) . . . . ?
C38 Co1 C1 C32 17.3(3) . . . . ?
C36 Co1 C1 C32 -26.0(3) . . . . ?
C3 Co1 C1 C32 159.2(3) . . . . ?
C6 C1 C2 C3 -4.6(3) . . . . ?
C32 C1 C2 C3 173.8(3) . . . . ?
Co1 C1 C2 C3 -64.9(2) . . . . ?
C6 C1 C2 C31 -177.0(3) . . . . ?
C32 C1 C2 C31 1.5(5) . . . . ?
Co1 C1 C2 C31 122.7(3) . . . . ?
C6 C1 C2 Co1 60.3(2) . . . . ?
C32 C1 C2 Co1 -121.3(3) . . . . ?
C6 Co1 C2 C1 -39.32(18) . . . . ?
C34 Co1 C2 C1 -155.8(8) . . . . ?
C33 Co1 C2 C1 176.72(19) . . . . ?
C39 Co1 C2 C1 137.28(19) . . . . ?
C4 Co1 C2 C1 -83.6(2) . . . . ?
C38 Co1 C2 C1 93.9(2) . . . . ?
C36 Co1 C2 C1 60.5(3) . . . . ?
C3 Co1 C2 C1 -119.0(3) . . . . ?
C1 Co1 C2 C3 119.0(3) . . . . ?
C6 Co1 C2 C3 79.68(18) . . . . ?
C34 Co1 C2 C3 -36.8(9) . . . . ?
C33 Co1 C2 C3 -64.3(2) . . . . ?
C39 Co1 C2 C3 -103.72(19) . . . . ?
C4 Co1 C2 C3 35.36(17) . . . . ?
C38 Co1 C2 C3 -147.10(18) . . . . ?
C36 Co1 C2 C3 179.5(2) . . . . ?
C1 Co1 C2 C31 -118.0(4) . . . . ?
C6 Co1 C2 C31 -157.4(3) . . . . ?
C34 Co1 C2 C31 86.2(9) . . . . ?
C33 Co1 C2 C31 58.7(3) . . . . ?
C39 Co1 C2 C31 19.2(3) . . . . ?
C4 Co1 C2 C31 158.3(3) . . . . ?
C38 Co1 C2 C31 -24.1(3) . . . . ?
C36 Co1 C2 C31 -57.6(4) . . . . ?
C3 Co1 C2 C31 123.0(4) . . . . ?
C1 C2 C3 C8 -173.3(3) . . . . ?
C31 C2 C3 C8 -0.9(5) . . . . ?
Co1 C2 C3 C8 126.9(3) . . . . ?
C1 C2 C3 C4 8.0(3) . . . . ?
C31 C2 C3 C4 -179.5(3) . . . . ?
Co1 C2 C3 C4 -51.8(2) . . . . ?
C1 C2 C3 Co1 59.8(2) . . . . ?
C31 C2 C3 Co1 -127.8(3) . . . . ?
C1 Co1 C3 C8 -147.1(3) . . . . ?
C6 Co1 C3 C8 167.5(3) . . . . ?
C34 Co1 C3 C8 63.7(3) . . . . ?
C33 Co1 C3 C8 25.7(3) . . . . ?
C39 Co1 C3 C8 -17.2(3) . . . . ?
C2 Co1 C3 C8 -109.0(4) . . . . ?
C4 Co1 C3 C8 128.4(4) . . . . ?
C38 Co1 C3 C8 -51.0(4) . . . . ?
C36 Co1 C3 C8 73.4(11) . . . . ?
C1 Co1 C3 C2 -38.18(18) . . . . ?
C6 Co1 C3 C2 -83.57(19) . . . . ?
C34 Co1 C3 C2 172.62(19) . . . . ?
C33 Co1 C3 C2 134.69(18) . . . . ?
C39 Co1 C3 C2 91.7(2) . . . . ?
C4 Co1 C3 C2 -122.6(3) . . . . ?
C38 Co1 C3 C2 58.0(3) . . . . ?
C36 Co1 C3 C2 -177.6(9) . . . . ?
C1 Co1 C3 C4 84.47(19) . . . . ?
C6 Co1 C3 C4 39.08(18) . . . . ?
C34 Co1 C3 C4 -64.7(2) . . . . ?
C33 Co1 C3 C4 -102.66(19) . . . . ?
C39 Co1 C3 C4 -145.64(18) . . . . ?
C2 Co1 C3 C4 122.6(3) . . . . ?
C38 Co1 C3 C4 -179.4(2) . . . . ?
C36 Co1 C3 C4 -55.0(10) . . . . ?
C8 C3 C4 C6 173.2(3) . . . . ?
C2 C3 C4 C6 -8.4(3) . . . . ?
Co1 C3 C4 C6 -60.0(2) . . . . ?
C8 C3 C4 C5 2.3(6) . . . . ?
C2 C3 C4 C5 -179.3(3) . . . . ?
Co1 C3 C4 C5 129.1(3) . . . . ?
C8 C3 C4 Co1 -126.8(4) . . . . ?
C2 C3 C4 Co1 51.6(2) . . . . ?
C1 Co1 C4 C6 38.48(17) . . . . ?
C34 Co1 C4 C6 -106.74(18) . . . . ?
C33 Co1 C4 C6 -150.48(18) . . . . ?
C39 Co1 C4 C6 174.50(19) . . . . ?
C2 Co1 C4 C6 82.36(18) . . . . ?
C38 Co1 C4 C6 -67.2(17) . . . . ?
C36 Co1 C4 C6 -70.7(2) . . . . ?
C3 Co1 C4 C6 117.7(2) . . . . ?
C1 Co1 C4 C3 -79.21(19) . . . . ?
C6 Co1 C4 C3 -117.7(2) . . . . ?
C34 Co1 C4 C3 135.57(18) . . . . ?
C33 Co1 C4 C3 91.83(19) . . . . ?
C39 Co1 C4 C3 56.8(3) . . . . ?
C2 Co1 C4 C3 -35.33(17) . . . . ?
C38 Co1 C4 C3 175.1(16) . . . . ?
C36 Co1 C4 C3 171.62(19) . . . . ?
C1 Co1 C4 C5 151.9(3) . . . . ?
C6 Co1 C4 C5 113.4(3) . . . . ?
C34 Co1 C4 C5 6.7(3) . . . . ?
C33 Co1 C4 C5 -37.1(3) . . . . ?
C39 Co1 C4 C5 -72.1(3) . . . . ?
C2 Co1 C4 C5 -164.2(3) . . . . ?
C38 Co1 C4 C5 46.2(18) . . . . ?
C36 Co1 C4 C5 42.7(4) . . . . ?
C3 Co1 C4 C5 -128.9(4) . . . . ?
C3 C4 C6 C1 5.9(3) . . . . ?
C5 C4 C6 C1 177.6(3) . . . . ?
Co1 C4 C6 C1 -59.3(2) . . . . ?
C3 C4 C6 C7 -172.3(3) . . . . ?
C5 C4 C6 C7 -0.6(5) . . . . ?
Co1 C4 C6 C7 122.5(3) . . . . ?
C3 C4 C6 Co1 65.2(2) . . . . ?
C5 C4 C6 Co1 -123.1(3) . . . . ?
C2 C1 C6 C4 -0.9(3) . . . . ?
C32 C1 C6 C4 -179.3(3) . . . . ?
Co1 C1 C6 C4 60.7(2) . . . . ?
C2 C1 C6 C7 177.4(3) . . . . ?
C32 C1 C6 C7 -1.0(5) . . . . ?
Co1 C1 C6 C7 -121.0(3) . . . . ?
C2 C1 C6 Co1 -61.6(2) . . . . ?
C32 C1 C6 Co1 120.0(3) . . . . ?
C1 Co1 C6 C4 -118.9(2) . . . . ?
C34 Co1 C6 C4 90.57(19) . . . . ?
C33 Co1 C6 C4 51.0(3) . . . . ?
C39 Co1 C6 C4 -128.3(17) . . . . ?
C2 Co1 C6 C4 -80.49(18) . . . . ?
C38 Co1 C6 C4 174.06(18) . . . . ?
C36 Co1 C6 C4 134.59(18) . . . . ?
C3 Co1 C6 C4 -37.71(16) . . . . ?
C34 Co1 C6 C1 -150.50(18) . . . . ?
C33 Co1 C6 C1 169.9(2) . . . . ?
C39 Co1 C6 C1 -9.3(18) . . . . ?
C2 Co1 C6 C1 38.44(18) . . . . ?
C4 Co1 C6 C1 118.9(2) . . . . ?
C38 Co1 C6 C1 -67.0(2) . . . . ?
C36 Co1 C6 C1 -106.48(19) . . . . ?
C3 Co1 C6 C1 81.22(18) . . . . ?
C1 Co1 C6 C7 120.1(4) . . . . ?
C34 Co1 C6 C7 -30.4(3) . . . . ?
C33 Co1 C6 C7 -70.1(4) . . . . ?
C39 Co1 C6 C7 110.7(16) . . . . ?
C2 Co1 C6 C7 158.5(3) . . . . ?
C4 Co1 C6 C7 -121.0(3) . . . . ?
C38 Co1 C6 C7 53.0(4) . . . . ?
C36 Co1 C6 C7 13.6(3) . . . . ?
C3 Co1 C6 C7 -158.7(3) . . . . ?
C2 C3 C8 C9 -174.8(3) . . . . ?
C4 C3 C8 C9 3.4(6) . . . . ?
Co1 C3 C8 C9 -92.5(4) . . . . ?
C10 N1 C9 C8 -179.2(3) . . . . ?
C10 N1 C9 C18 -1.1(4) . . . . ?
C3 C8 C9 N1 14.1(6) . . . . ?
C3 C8 C9 C18 -164.1(3) . . . . ?
C9 N1 C10 C16 103.9(3) . . . . ?
C9 N1 C10 C11 -83.1(4) . . . . ?
C16 C10 C11 C13 -2.9(4) . . . . ?
N1 C10 C11 C13 -175.9(3) . . . . ?
C16 C10 C11 C12 175.0(3) . . . . ?
N1 C10 C11 C12 2.0(4) . . . . ?
C10 C11 C13 C14 1.7(4) . . . . ?
C12 C11 C13 C14 -176.2(3) . . . . ?
C11 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C10 -1.1(4) . . . . ?
C14 C15 C16 C17 177.6(3) . . . . ?
N1 C10 C16 C15 175.7(3) . . . . ?
C11 C10 C16 C15 2.6(4) . . . . ?
N1 C10 C16 C17 -3.1(4) . . . . ?
C11 C10 C16 C17 -176.2(3) . . . . ?
N1 C9 C18 C19 -81.8(3) . . . . ?
C8 C9 C18 C19 96.4(3) . . . . ?
N1 C9 C18 C25 149.8(3) . . . . ?
C8 C9 C18 C25 -32.0(4) . . . . ?
C25 C18 C19 C24 86.3(3) . . . . ?
C9 C18 C19 C24 -44.5(4) . . . . ?
C25 C18 C19 C20 -91.2(3) . . . . ?
C9 C18 C19 C20 138.0(3) . . . . ?
C24 C19 C20 C21 -1.5(4) . . . . ?
C18 C19 C20 C21 176.1(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 1.2(5) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C22 C23 C24 C19 -0.1(5) . . . . ?
C20 C19 C24 C23 1.4(4) . . . . ?
C18 C19 C24 C23 -176.1(3) . . . . ?
C19 C18 C25 C26 135.2(3) . . . . ?
C9 C18 C25 C26 -96.1(3) . . . . ?
C19 C18 C25 C30 -42.8(4) . . . . ?
C9 C18 C25 C30 85.9(4) . . . . ?
C30 C25 C26 C27 -2.1(5) . . . . ?
C18 C25 C26 C27 179.8(3) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C29 C30 C25 -0.3(5) . . . . ?
C26 C25 C30 C29 1.7(5) . . . . ?
C18 C25 C30 C29 179.7(3) . . . . ?
C1 Co1 C33 C39 -53.1(9) . . . . ?
C6 Co1 C33 C39 -179.9(2) . . . . ?
C34 Co1 C33 C39 118.4(3) . . . . ?
C2 Co1 C33 C39 -67.9(2) . . . . ?
C4 Co1 C33 C39 -146.72(18) . . . . ?
C38 Co1 C33 C39 37.96(19) . . . . ?
C36 Co1 C33 C39 80.8(2) . . . . ?
C3 Co1 C33 C39 -104.86(19) . . . . ?
C1 Co1 C33 C34 -171.5(8) . . . . ?
C6 Co1 C33 C34 61.7(3) . . . . ?
C39 Co1 C33 C34 -118.4(3) . . . . ?
C2 Co1 C33 C34 173.65(19) . . . . ?
C4 Co1 C33 C34 94.9(2) . . . . ?
C38 Co1 C33 C34 -80.5(2) . . . . ?
C36 Co1 C33 C34 -37.63(19) . . . . ?
C3 Co1 C33 C34 136.71(19) . . . . ?
C1 Co1 C33 C42 67.0(10) . . . . ?
C6 Co1 C33 C42 -59.8(4) . . . . ?
C34 Co1 C33 C42 -121.4(4) . . . . ?
C39 Co1 C33 C42 120.1(4) . . . . ?
C2 Co1 C33 C42 52.2(4) . . . . ?
C4 Co1 C33 C42 -26.6(3) . . . . ?
C38 Co1 C33 C42 158.1(3) . . . . ?
C36 Co1 C33 C42 -159.1(3) . . . . ?
C3 Co1 C33 C42 15.3(3) . . . . ?
C39 C33 C34 C36 1.6(4) . . . . ?
C42 C33 C34 C36 -179.9(3) . . . . ?
Co1 C33 C34 C36 61.5(2) . . . . ?
C39 C33 C34 C35 176.8(3) . . . . ?
C42 C33 C34 C35 -4.7(5) . . . . ?
Co1 C33 C34 C35 -123.3(3) . . . . ?
C39 C33 C34 Co1 -59.9(2) . . . . ?
C42 C33 C34 Co1 118.6(3) . . . . ?
C1 Co1 C34 C36 59.3(3) . . . . ?
C6 Co1 C34 C36 96.6(2) . . . . ?
C33 Co1 C34 C36 -118.5(3) . . . . ?
C39 Co1 C34 C36 -80.5(2) . . . . ?
C2 Co1 C34 C36 -150.5(7) . . . . ?
C4 Co1 C34 C36 140.59(19) . . . . ?
C38 Co1 C34 C36 -36.40(19) . . . . ?
C3 Co1 C34 C36 178.13(18) . . . . ?
C1 Co1 C34 C33 177.7(2) . . . . ?
C6 Co1 C34 C33 -144.93(19) . . . . ?
C39 Co1 C34 C33 38.01(19) . . . . ?
C2 Co1 C34 C33 -32.0(9) . . . . ?
C4 Co1 C34 C33 -100.9(2) . . . . ?
C38 Co1 C34 C33 82.1(2) . . . . ?
C36 Co1 C34 C33 118.5(3) . . . . ?
C3 Co1 C34 C33 -63.4(2) . . . . ?
C1 Co1 C34 C35 -63.2(4) . . . . ?
C6 Co1 C34 C35 -25.9(4) . . . . ?
C33 Co1 C34 C35 119.0(4) . . . . ?
C39 Co1 C34 C35 157.0(4) . . . . ?
C2 Co1 C34 C35 87.0(9) . . . . ?
C4 Co1 C34 C35 18.1(4) . . . . ?
C38 Co1 C34 C35 -158.9(4) . . . . ?
C36 Co1 C34 C35 -122.5(4) . . . . ?
C3 Co1 C34 C35 55.6(4) . . . . ?
C33 C34 C36 C38 -2.2(4) . . . . ?
C35 C34 C36 C38 -177.4(3) . . . . ?
Co1 C34 C36 C38 58.2(2) . . . . ?
C33 C34 C36 C37 177.2(3) . . . . ?
C35 C34 C36 C37 2.1(6) . . . . ?
Co1 C34 C36 C37 -122.3(3) . . . . ?
C33 C34 C36 Co1 -60.4(2) . . . . ?
C35 C34 C36 Co1 124.4(3) . . . . ?
C1 Co1 C36 C38 91.1(2) . . . . ?
C6 Co1 C36 C38 137.2(2) . . . . ?
C34 Co1 C36 C38 -120.6(3) . . . . ?
C33 Co1 C36 C38 -82.1(2) . . . . ?
C39 Co1 C36 C38 -38.1(2) . . . . ?
C2 Co1 C36 C38 51.1(3) . . . . ?
C4 Co1 C36 C38 179.6(2) . . . . ?
C3 Co1 C36 C38 -131.7(9) . . . . ?
C1 Co1 C36 C34 -148.34(19) . . . . ?
C6 Co1 C36 C34 -102.2(2) . . . . ?
C33 Co1 C36 C34 38.49(19) . . . . ?
C39 Co1 C36 C34 82.5(2) . . . . ?
C2 Co1 C36 C34 171.7(2) . . . . ?
C4 Co1 C36 C34 -59.8(3) . . . . ?
C38 Co1 C36 C34 120.6(3) . . . . ?
C3 Co1 C36 C34 -11.1(11) . . . . ?
C1 Co1 C36 C37 -29.8(4) . . . . ?
C6 Co1 C36 C37 16.4(4) . . . . ?
C34 Co1 C36 C37 118.5(4) . . . . ?
C33 Co1 C36 C37 157.0(4) . . . . ?
C39 Co1 C36 C37 -158.9(4) . . . . ?
C2 Co1 C36 C37 -69.7(4) . . . . ?
C4 Co1 C36 C37 58.7(4) . . . . ?
C38 Co1 C36 C37 -120.9(4) . . . . ?
C3 Co1 C36 C37 107.4(10) . . . . ?
C34 C36 C38 C39 2.0(4) . . . . ?
C37 C36 C38 C39 -177.4(3) . . . . ?
Co1 C36 C38 C39 59.6(2) . . . . ?
C34 C36 C38 C41 177.5(3) . . . . ?
C37 C36 C38 C41 -1.9(6) . . . . ?
Co1 C36 C38 C41 -124.9(4) . . . . ?
C34 C36 C38 Co1 -57.5(2) . . . . ?
C37 C36 C38 Co1 123.0(3) . . . . ?
C1 Co1 C38 C36 -107.8(2) . . . . ?
C6 Co1 C38 C36 -66.6(3) . . . . ?
C34 Co1 C38 C36 36.8(2) . . . . ?
C33 Co1 C38 C36 81.2(2) . . . . ?
C39 Co1 C38 C36 119.1(3) . . . . ?
C2 Co1 C38 C36 -152.36(19) . . . . ?
C4 Co1 C38 C36 -3.8(18) . . . . ?
C3 Co1 C38 C36 170.8(2) . . . . ?
C1 Co1 C38 C39 133.10(19) . . . . ?
C6 Co1 C38 C39 174.36(19) . . . . ?
C34 Co1 C38 C39 -82.3(2) . . . . ?
C33 Co1 C38 C39 -37.86(18) . . . . ?
C2 Co1 C38 C39 88.6(2) . . . . ?
C4 Co1 C38 C39 -122.9(16) . . . . ?
C36 Co1 C38 C39 -119.1(3) . . . . ?
C3 Co1 C38 C39 51.7(3) . . . . ?
C1 Co1 C38 C41 13.9(4) . . . . ?
C6 Co1 C38 C41 55.2(4) . . . . ?
C34 Co1 C38 C41 158.6(4) . . . . ?
C33 Co1 C38 C41 -157.0(4) . . . . ?
C39 Co1 C38 C41 -119.2(4) . . . . ?
C2 Co1 C38 C41 -30.6(4) . . . . ?
C4 Co1 C38 C41 118.0(16) . . . . ?
C36 Co1 C38 C41 121.7(4) . . . . ?
C3 Co1 C38 C41 -67.5(4) . . . . ?
C34 C33 C39 C38 -0.3(4) . . . . ?
C42 C33 C39 C38 -178.9(3) . . . . ?
Co1 C33 C39 C38 -59.7(2) . . . . ?
C34 C33 C39 C40 179.8(3) . . . . ?
C42 C33 C39 C40 1.2(5) . . . . ?
Co1 C33 C39 C40 120.4(3) . . . . ?
C34 C33 C39 Co1 59.4(2) . . . . ?
C42 C33 C39 Co1 -119.2(3) . . . . ?
C36 C38 C39 C33 -1.1(4) . . . . ?
C41 C38 C39 C33 -176.6(3) . . . . ?
Co1 C38 C39 C33 59.4(2) . . . . ?
C36 C38 C39 C40 178.9(3) . . . . ?
C41 C38 C39 C40 3.3(5) . . . . ?
Co1 C38 C39 C40 -120.7(3) . . . . ?
C36 C38 C39 Co1 -60.4(2) . . . . ?
C41 C38 C39 Co1 124.0(3) . . . . ?
C1 Co1 C39 C33 170.66(19) . . . . ?
C6 Co1 C39 C33 179(100) . . . . ?
C34 Co1 C39 C33 -38.38(19) . . . . ?
C2 Co1 C39 C33 132.67(19) . . . . ?
C4 Co1 C39 C33 55.3(3) . . . . ?
C38 Co1 C39 C33 -118.8(3) . . . . ?
C36 Co1 C39 C33 -81.8(2) . . . . ?
C3 Co1 C39 C33 90.6(2) . . . . ?
C1 Co1 C39 C38 -70.5(2) . . . . ?
C6 Co1 C39 C38 -61.9(17) . . . . ?
C34 Co1 C39 C38 80.5(2) . . . . ?
C33 Co1 C39 C38 118.8(3) . . . . ?
C2 Co1 C39 C38 -108.50(19) . . . . ?
C4 Co1 C39 C38 174.08(19) . . . . ?
C36 Co1 C39 C38 37.08(19) . . . . ?
C3 Co1 C39 C38 -150.61(18) . . . . ?
C1 Co1 C39 C40 49.9(4) . . . . ?
C6 Co1 C39 C40 58.6(18) . . . . ?
C34 Co1 C39 C40 -159.1(4) . . . . ?
C33 Co1 C39 C40 -120.7(4) . . . . ?
C2 Co1 C39 C40 12.0(4) . . . . ?
C4 Co1 C39 C40 -65.5(4) . . . . ?
C38 Co1 C39 C40 120.5(4) . . . . ?
C36 Co1 C39 C40 157.5(4) . . . . ?
C3 Co1 C39 C40 -30.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.69
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.068
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_sg796_0m
_database_code_depnum_ccdc_archive 'CCDC 1994785'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman' 'Wayne State University'
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H72 Co2 N8'
_chemical_formula_weight         1167.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.0255(6)
_cell_length_b                   13.8796(7)
_cell_length_c                   21.0959(10)
_cell_angle_alpha                98.389(3)
_cell_angle_beta                 99.020(3)
_cell_angle_gamma                113.189(3)
_cell_volume                     3111.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13863
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9178
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59463
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.00
_diffrn_reflns_theta_max         27.56
_reflns_number_total             13863
_reflns_number_gt                8337
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0443P)²+0.2508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13863
_refine_ls_number_parameters     755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.62021(3) 0.15856(3) 0.196049(17) 0.01682(10) Uani 1 1 d . . .
Co2 Co 0.72746(3) 0.28868(3) 0.302274(17) 0.01679(10) Uani 1 1 d . . .
N8 N 0.85681(19) 0.35145(17) 0.19855(10) 0.0182(5) Uani 1 1 d . . .
C8 C 0.7714(2) 0.2900(2) 0.21953(12) 0.0175(6) Uani 1 1 d . . .
N4 N 0.5871(2) 0.25291(18) 0.40921(11) 0.0241(6) Uani 1 1 d . . .
N7 N 0.7133(2) 0.06481(17) 0.29583(10) 0.0207(5) Uani 1 1 d . . .
N1 N 0.69433(19) 0.02940(18) 0.09981(11) 0.0210(5) Uani 1 1 d . . .
N3 N 0.4959(2) 0.26185(17) 0.11194(11) 0.0213(5) Uani 1 1 d . . .
N6 N 0.7088(2) 0.49468(19) 0.28946(10) 0.0220(5) Uani 1 1 d . . .
N5 N 0.9918(2) 0.37750(17) 0.37642(10) 0.0205(5) Uani 1 1 d . . .
C1 C 0.6670(2) 0.0811(2) 0.13755(13) 0.0180(6) Uani 1 1 d . . .
C3 C 0.5444(2) 0.2219(2) 0.14481(13) 0.0194(6) Uani 1 1 d . . .
C6 C 0.7109(2) 0.4119(2) 0.29531(12) 0.0198(6) Uani 1 1 d . . .
C7 C 0.6975(2) 0.1392(2) 0.27571(12) 0.0180(6) Uani 1 1 d . . .
C4 C 0.6381(2) 0.2623(2) 0.36630(13) 0.0214(7) Uani 1 1 d . . .
N2 N 0.3870(2) -0.02019(18) 0.20830(10) 0.0228(6) Uani 1 1 d . . .
C2 C 0.4752(2) 0.0531(2) 0.20351(12) 0.0199(6) Uani 1 1 d . . .
C49 C 0.7415(2) -0.0116(2) 0.05130(13) 0.0219(7) Uani 1 1 d . . .
C41 C 0.4277(2) 0.3168(2) 0.09026(13) 0.0216(7) Uani 1 1 d . . .
C65 C 0.7722(2) 0.0669(2) 0.35993(12) 0.0195(6) Uani 1 1 d . . .
C66 C 0.8997(3) 0.0945(2) 0.37566(13) 0.0227(7) Uani 1 1 d . . .
C64 C 0.7937(3) 0.4758(2) 0.11696(13) 0.0252(7) Uani 1 1 d . . .
H64A H 0.7080 0.4328 0.1191 0.038 Uiso 1 1 calc R . .
H64B H 0.7938 0.5219 0.0859 0.038 Uiso 1 1 calc R . .
H64C H 0.8423 0.5206 0.1608 0.038 Uiso 1 1 calc R . .
C58 C 0.9410(2) 0.2778(2) 0.11667(13) 0.0209(6) Uani 1 1 d . . .
C5 C 0.8868(3) 0.3397(2) 0.34877(12) 0.0188(6) Uani 1 1 d . . .
C9 C 1.1039(2) 0.4128(2) 0.42252(13) 0.0212(6) Uani 1 1 d . . .
C17 C 0.7614(3) 0.6070(2) 0.29763(13) 0.0232(7) Uani 1 1 d . . .
C57 C 0.8792(2) 0.3403(2) 0.13483(12) 0.0179(6) Uani 1 1 d . . .
C72 C 0.5596(2) -0.0056(2) 0.38456(14) 0.0290(7) Uani 1 1 d . . .
H72A H 0.5244 -0.0184 0.4231 0.043 Uiso 1 1 calc R . .
H72B H 0.5227 -0.0725 0.3503 0.043 Uiso 1 1 calc R . .
H72C H 0.5414 0.0499 0.3675 0.043 Uiso 1 1 calc R . .
C61 C 0.8793(2) 0.3953(2) 0.03246(13) 0.0254(7) Uani 1 1 d . . .
H61 H 0.8597 0.4358 0.0035 0.030 Uiso 1 1 calc R . .
C33 C 0.3031(3) -0.1276(2) 0.19980(13) 0.0242(7) Uani 1 1 d . . .
C18 C 0.8916(3) 0.6612(2) 0.31194(13) 0.0263(7) Uani 1 1 d . . .
C70 C 0.6981(3) 0.0315(2) 0.40428(13) 0.0234(7) Uani 1 1 d . . .
C46 C 0.3569(2) 0.3416(2) 0.13092(14) 0.0240(7) Uani 1 1 d . . .
C71 C 0.9756(3) 0.1236(2) 0.32529(14) 0.0284(7) Uani 1 1 d . . .
H71A H 0.9325 0.0702 0.2834 0.043 Uiso 1 1 calc R . .
H71B H 1.0573 0.1245 0.3408 0.043 Uiso 1 1 calc R . .
H71C H 0.9866 0.1949 0.3188 0.043 Uiso 1 1 calc R . .
C62 C 0.8504(2) 0.4024(2) 0.09404(13) 0.0205(6) Uani 1 1 d . . .
C63 C 0.9820(3) 0.2204(2) 0.16409(13) 0.0260(7) Uani 1 1 d . . .
H63A H 1.0512 0.2732 0.1998 0.039 Uiso 1 1 calc R . .
H63B H 1.0091 0.1703 0.1408 0.039 Uiso 1 1 calc R . .
H63C H 0.9123 0.1803 0.1825 0.039 Uiso 1 1 calc R . .
C50 C 0.8000(2) -0.0776(2) 0.06658(14) 0.0247(7) Uani 1 1 d . . .
C28 C 0.3424(3) 0.2385(2) 0.52912(15) 0.0324(8) Uani 1 1 d . . .
H28 H 0.2865 0.2361 0.5567 0.039 Uiso 1 1 calc R . .
C10 C 1.0971(3) 0.3990(2) 0.48630(13) 0.0262(7) Uani 1 1 d . . .
C68 C 0.9532(3) 0.0903(2) 0.43796(14) 0.0265(7) Uani 1 1 d . . .
H68 H 1.0399 0.1091 0.4496 0.032 Uiso 1 1 calc R . .
C15 C 0.9741(3) 0.3480(2) 0.50315(14) 0.0346(8) Uani 1 1 d . . .
H15A H 0.9856 0.3260 0.5449 0.052 Uiso 1 1 calc R . .
H15B H 0.9183 0.2846 0.4681 0.052 Uiso 1 1 calc R . .
H15C H 0.9376 0.3998 0.5076 0.052 Uiso 1 1 calc R . .
C52 C 0.8412(3) -0.0851(3) -0.04120(16) 0.0377(8) Uani 1 1 d . . .
H52 H 0.8772 -0.1097 -0.0732 0.045 Uiso 1 1 calc R . .
C45 C 0.2887(3) 0.3956(2) 0.10823(15) 0.0318(8) Uani 1 1 d . . .
H45 H 0.2398 0.4144 0.1345 0.038 Uiso 1 1 calc R . .
C42 C 0.4310(2) 0.3417(2) 0.02876(14) 0.0242(7) Uani 1 1 d . . .
C69 C 0.7569(3) 0.0305(2) 0.46602(13) 0.0279(7) Uani 1 1 d . . .
H69 H 0.7089 0.0093 0.4974 0.033 Uiso 1 1 calc R . .
C25 C 0.5041(3) 0.2452(2) 0.44999(14) 0.0241(7) Uani 1 1 d . . .
C54 C 0.7295(2) 0.0174(2) -0.00892(13) 0.0251(7) Uani 1 1 d . . .
C30 C 0.3921(3) 0.2491(2) 0.42351(14) 0.0269(7) Uani 1 1 d . . .
C22 C 0.6834(3) 0.6588(2) 0.29230(14) 0.0296(7) Uani 1 1 d . . .
C40 C 0.4758(3) -0.1787(2) 0.17926(14) 0.0315(8) Uani 1 1 d . . .
H40A H 0.4897 -0.1472 0.1409 0.047 Uiso 1 1 calc R . .
H40B H 0.4903 -0.2438 0.1740 0.047 Uiso 1 1 calc R . .
H40C H 0.5333 -0.1264 0.2193 0.047 Uiso 1 1 calc R . .
C14 C 1.2150(3) 0.4608(2) 0.40348(15) 0.0268(7) Uani 1 1 d . . .
C60 C 0.9357(3) 0.3307(2) 0.01302(14) 0.0298(7) Uani 1 1 d . . .
H60 H 0.9535 0.3261 -0.0293 0.036 Uiso 1 1 calc R . .
C23 C 0.9718(3) 0.6021(2) 0.31538(14) 0.0311(8) Uani 1 1 d . . .
H23A H 1.0592 0.6533 0.3231 0.047 Uiso 1 1 calc R . .
H23B H 0.9481 0.5493 0.2737 0.047 Uiso 1 1 calc R . .
H23C H 0.9607 0.5649 0.3516 0.047 Uiso 1 1 calc R . .
C26 C 0.5375(3) 0.2382(2) 0.51445(14) 0.0256(7) Uani 1 1 d . . .
C20 C 0.8666(3) 0.8270(3) 0.31916(15) 0.0395(9) Uani 1 1 d . . .
H20 H 0.9032 0.9034 0.3270 0.047 Uiso 1 1 calc R . .
C19 C 0.9412(3) 0.7728(2) 0.32322(14) 0.0342(8) Uani 1 1 d . . .
H19 H 1.0291 0.8130 0.3340 0.041 Uiso 1 1 calc R . .
C55 C 0.6633(3) 0.0864(2) -0.02309(14) 0.0331(8) Uani 1 1 d . . .
H55A H 0.5732 0.0425 -0.0334 0.050 Uiso 1 1 calc R . .
H55B H 0.6864 0.1167 -0.0607 0.050 Uiso 1 1 calc R . .
H55C H 0.6871 0.1449 0.0157 0.050 Uiso 1 1 calc R . .
C38 C 0.1813(3) -0.1500(2) 0.20552(13) 0.0295(7) Uani 1 1 d . . .
C34 C 0.3439(3) -0.2072(2) 0.18475(13) 0.0251(7) Uani 1 1 d . . .
C47 C 0.5034(3) 0.3077(2) -0.01401(13) 0.0290(7) Uani 1 1 d . . .
H47A H 0.4678 0.2289 -0.0265 0.043 Uiso 1 1 calc R . .
H47B H 0.5904 0.3359 0.0103 0.043 Uiso 1 1 calc R . .
H47C H 0.4996 0.3361 -0.0538 0.043 Uiso 1 1 calc R . .
C51 C 0.8496(3) -0.1130(2) 0.01847(15) 0.0327(8) Uani 1 1 d . . .
H51 H 0.8905 -0.1577 0.0269 0.039 Uiso 1 1 calc R . .
C29 C 0.3121(3) 0.2457(2) 0.46429(15) 0.0307(7) Uani 1 1 d . . .
H29 H 0.2354 0.2483 0.4478 0.037 Uiso 1 1 calc R . .
C13 C 1.3247(3) 0.4966(2) 0.45270(18) 0.0384(9) Uani 1 1 d . . .
H13 H 1.4032 0.5295 0.4423 0.046 Uiso 1 1 calc R . .
C44 C 0.2914(3) 0.4224(2) 0.04795(16) 0.0344(8) Uani 1 1 d . . .
H44 H 0.2444 0.4594 0.0331 0.041 Uiso 1 1 calc R . .
C43 C 0.3621(3) 0.3957(2) 0.00892(15) 0.0317(8) Uani 1 1 d . . .
H43 H 0.3630 0.4150 -0.0324 0.038 Uiso 1 1 calc R . .
C31 C 0.6611(3) 0.2395(3) 0.54114(14) 0.0346(8) Uani 1 1 d . . .
H31A H 0.6721 0.1836 0.5122 0.052 Uiso 1 1 calc R . .
H31B H 0.6645 0.2256 0.5855 0.052 Uiso 1 1 calc R . .
H31C H 0.7276 0.3101 0.5432 0.052 Uiso 1 1 calc R . .
C67 C 0.8827(3) 0.0594(2) 0.48306(14) 0.0304(8) Uani 1 1 d . . .
H67 H 0.9208 0.0579 0.5257 0.036 Uiso 1 1 calc R . .
C37 C 0.0997(3) -0.2581(3) 0.19391(15) 0.0365(8) Uani 1 1 d . . .
H37 H 0.0159 -0.2768 0.1966 0.044 Uiso 1 1 calc R . .
C12 C 1.3194(3) 0.4844(2) 0.51593(17) 0.0422(9) Uani 1 1 d . . .
H12 H 1.3944 0.5097 0.5488 0.051 Uiso 1 1 calc R . .
C35 C 0.2581(3) -0.3139(2) 0.17425(14) 0.0341(8) Uani 1 1 d . . .
H35 H 0.2830 -0.3702 0.1640 0.041 Uiso 1 1 calc R . .
C11 C 1.2080(3) 0.4365(2) 0.53195(15) 0.0371(8) Uani 1 1 d . . .
H11 H 1.2071 0.4289 0.5759 0.045 Uiso 1 1 calc R . .
C16 C 1.2160(3) 0.4741(3) 0.33461(16) 0.0406(9) Uani 1 1 d . . .
H16A H 1.1706 0.4036 0.3038 0.061 Uiso 1 1 calc R . .
H16B H 1.3022 0.5062 0.3301 0.061 Uiso 1 1 calc R . .
H16C H 1.1760 0.5212 0.3246 0.061 Uiso 1 1 calc R . .
C27 C 0.4534(3) 0.2347(2) 0.55366(14) 0.0307(8) Uani 1 1 d . . .
H27 H 0.4731 0.2297 0.5981 0.037 Uiso 1 1 calc R . .
C53 C 0.7813(3) -0.0219(3) -0.05515(14) 0.0346(8) Uani 1 1 d . . .
H53 H 0.7750 -0.0046 -0.0971 0.041 Uiso 1 1 calc R . .
C48 C 0.3534(3) 0.3083(2) 0.19505(14) 0.0307(7) Uani 1 1 d . . .
H48A H 0.3109 0.2297 0.1867 0.046 Uiso 1 1 calc R . .
H48B H 0.3084 0.3401 0.2194 0.046 Uiso 1 1 calc R . .
H48C H 0.4386 0.3334 0.2211 0.046 Uiso 1 1 calc R . .
C36 C 0.1368(3) -0.3384(3) 0.17871(15) 0.0401(9) Uani 1 1 d . . .
H36 H 0.0787 -0.4115 0.1712 0.048 Uiso 1 1 calc R . .
C59 C 0.9665(2) 0.2727(2) 0.05452(14) 0.0280(7) Uani 1 1 d . . .
H59 H 1.0057 0.2286 0.0406 0.034 Uiso 1 1 calc R . .
C24 C 0.5446(3) 0.5962(3) 0.27674(16) 0.0405(8) Uani 1 1 d . . .
H24A H 0.5162 0.5481 0.2329 0.061 Uiso 1 1 calc R . .
H24B H 0.5054 0.6461 0.2776 0.061 Uiso 1 1 calc R . .
H24C H 0.5217 0.5535 0.3096 0.061 Uiso 1 1 calc R . .
C39 C 0.1436(3) -0.0614(2) 0.22403(16) 0.0372(8) Uani 1 1 d . . .
H39A H 0.0584 -0.0919 0.2301 0.056 Uiso 1 1 calc R . .
H39B H 0.1473 -0.0219 0.1889 0.056 Uiso 1 1 calc R . .
H39C H 0.2003 -0.0122 0.2652 0.056 Uiso 1 1 calc R . .
C56 C 0.8077(3) -0.1074(3) 0.13208(15) 0.0367(8) Uani 1 1 d . . .
H56A H 0.8446 -0.1590 0.1322 0.055 Uiso 1 1 calc R . .
H56B H 0.7240 -0.1399 0.1399 0.055 Uiso 1 1 calc R . .
H56C H 0.8597 -0.0426 0.1670 0.055 Uiso 1 1 calc R . .
C32 C 0.3629(3) 0.2606(3) 0.35396(14) 0.0364(8) Uani 1 1 d . . .
H32A H 0.4241 0.3295 0.3495 0.055 Uiso 1 1 calc R . .
H32B H 0.2794 0.2581 0.3433 0.055 Uiso 1 1 calc R . .
H32C H 0.3662 0.2015 0.3237 0.055 Uiso 1 1 calc R . .
C21 C 0.7386(3) 0.7703(2) 0.30374(15) 0.0369(8) Uani 1 1 d . . .
H21 H 0.6878 0.8081 0.3009 0.044 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C1 1.817(3) . ?
Co1 C2 1.830(3) . ?
Co1 C3 1.836(3) . ?
Co1 C7 1.897(3) . ?
Co1 C8 1.929(3) . ?
Co1 Co2 2.4546(5) . ?
Co2 C5 1.809(3) . ?
Co2 C6 1.822(3) . ?
Co2 C4 1.845(3) . ?
Co2 C8 1.902(3) . ?
Co2 C7 1.939(3) . ?
N8 C8 1.241(3) . ?
N8 C57 1.410(3) . ?
N4 C4 1.166(3) . ?
N4 C25 1.400(3) . ?
N7 C7 1.241(3) . ?
N7 C65 1.415(3) . ?
N1 C1 1.166(3) . ?
N1 C49 1.400(3) . ?
N3 C3 1.170(3) . ?
N3 C41 1.393(3) . ?
N6 C6 1.182(3) . ?
N6 C17 1.404(3) . ?
N5 C5 1.170(3) . ?
N5 C9 1.390(3) . ?
N2 C2 1.177(3) . ?
N2 C33 1.398(3) . ?
C49 C54 1.390(4) . ?
C49 C50 1.400(4) . ?
C41 C42 1.393(4) . ?
C41 C46 1.397(4) . ?
C65 C66 1.397(4) . ?
C65 C70 1.400(4) . ?
C66 C68 1.389(4) . ?
C66 C71 1.505(4) . ?
C64 C62 1.497(4) . ?
C58 C59 1.391(4) . ?
C58 C57 1.397(4) . ?
C58 C63 1.506(4) . ?
C9 C14 1.391(4) . ?
C9 C10 1.397(4) . ?
C17 C22 1.389(4) . ?
C17 C18 1.402(4) . ?
C57 C62 1.400(4) . ?
C72 C70 1.503(4) . ?
C61 C60 1.376(4) . ?
C61 C62 1.396(4) . ?
C33 C34 1.391(4) . ?
C33 C38 1.401(4) . ?
C18 C19 1.390(4) . ?
C18 C23 1.491(4) . ?
C70 C69 1.386(4) . ?
C46 C45 1.390(4) . ?
C46 C48 1.493(4) . ?
C50 C51 1.380(4) . ?
C50 C56 1.498(4) . ?
C28 C27 1.378(4) . ?
C28 C29 1.388(4) . ?
C10 C11 1.371(4) . ?
C10 C15 1.493(4) . ?
C68 C67 1.376(4) . ?
C52 C51 1.371(4) . ?
C52 C53 1.371(4) . ?
C45 C44 1.377(4) . ?
C42 C43 1.377(4) . ?
C42 C47 1.497(4) . ?
C69 C67 1.374(4) . ?
C25 C26 1.385(4) . ?
C25 C30 1.399(4) . ?
C54 C53 1.393(4) . ?
C54 C55 1.499(4) . ?
C30 C29 1.380(4) . ?
C30 C32 1.501(4) . ?
C22 C21 1.388(4) . ?
C22 C24 1.501(4) . ?
C40 C34 1.505(4) . ?
C14 C13 1.403(4) . ?
C14 C16 1.492(4) . ?
C60 C59 1.375(4) . ?
C26 C27 1.394(4) . ?
C26 C31 1.497(4) . ?
C20 C21 1.381(4) . ?
C20 C19 1.381(4) . ?
C38 C37 1.391(4) . ?
C38 C39 1.491(4) . ?
C34 C35 1.391(4) . ?
C13 C12 1.377(4) . ?
C44 C43 1.384(4) . ?
C37 C36 1.369(5) . ?
C12 C11 1.363(5) . ?
C35 C36 1.384(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 C2 100.50(12) . . ?
C1 Co1 C3 103.81(11) . . ?
C2 Co1 C3 95.31(11) . . ?
C1 Co1 C7 99.39(11) . . ?
C2 Co1 C7 86.86(11) . . ?
C3 Co1 C7 155.86(12) . . ?
C1 Co1 C8 97.70(11) . . ?
C2 Co1 C8 159.51(11) . . ?
C3 Co1 C8 89.38(11) . . ?
C7 Co1 C8 80.93(11) . . ?
C1 Co1 Co2 134.15(8) . . ?
C2 Co1 Co2 110.02(8) . . ?
C3 Co1 Co2 106.41(8) . . ?
C7 Co1 Co2 50.96(8) . . ?
C8 Co1 Co2 49.67(8) . . ?
C5 Co2 C6 102.31(12) . . ?
C5 Co2 C4 102.89(11) . . ?
C6 Co2 C4 94.15(12) . . ?
C5 Co2 C8 93.79(11) . . ?
C6 Co2 C8 86.33(11) . . ?
C4 Co2 C8 162.78(11) . . ?
C5 Co2 C7 97.64(11) . . ?
C6 Co2 C7 156.77(11) . . ?
C4 Co2 C7 92.87(11) . . ?
C8 Co2 C7 80.56(11) . . ?
C5 Co2 Co1 130.17(9) . . ?
C6 Co2 Co1 107.64(8) . . ?
C4 Co2 Co1 113.41(8) . . ?
C8 Co2 Co1 50.64(8) . . ?
C7 Co2 Co1 49.47(8) . . ?
C8 N8 C57 129.1(2) . . ?
N8 C8 Co2 135.4(2) . . ?
N8 C8 Co1 144.9(2) . . ?
Co2 C8 Co1 79.69(10) . . ?
C4 N4 C25 166.0(3) . . ?
C7 N7 C65 127.9(2) . . ?
C1 N1 C49 167.7(3) . . ?
C3 N3 C41 162.7(3) . . ?
C6 N6 C17 154.2(3) . . ?
C5 N5 C9 165.3(3) . . ?
N1 C1 Co1 178.4(2) . . ?
N3 C3 Co1 179.7(3) . . ?
N6 C6 Co2 174.9(2) . . ?
N7 C7 Co1 137.1(2) . . ?
N7 C7 Co2 143.3(2) . . ?
Co1 C7 Co2 79.56(11) . . ?
N4 C4 Co2 175.3(2) . . ?
C2 N2 C33 157.9(3) . . ?
N2 C2 Co1 174.4(2) . . ?
C54 C49 N1 117.9(3) . . ?
C54 C49 C50 123.8(3) . . ?
N1 C49 C50 118.2(2) . . ?
C42 C41 N3 118.6(3) . . ?
C42 C41 C46 123.5(3) . . ?
N3 C41 C46 117.9(2) . . ?
C66 C65 C70 121.4(2) . . ?
C66 C65 N7 119.8(2) . . ?
C70 C65 N7 118.5(2) . . ?
C68 C66 C65 118.2(3) . . ?
C68 C66 C71 121.2(3) . . ?
C65 C66 C71 120.6(2) . . ?
C59 C58 C57 118.2(3) . . ?
C59 C58 C63 121.1(3) . . ?
C57 C58 C63 120.6(2) . . ?
N5 C5 Co2 175.7(2) . . ?
N5 C9 C14 119.1(3) . . ?
N5 C9 C10 117.0(2) . . ?
C14 C9 C10 123.9(2) . . ?
C22 C17 C18 123.5(3) . . ?
C22 C17 N6 119.1(3) . . ?
C18 C17 N6 117.4(3) . . ?
C58 C57 C62 121.7(2) . . ?
C58 C57 N8 119.8(2) . . ?
C62 C57 N8 118.1(3) . . ?
C60 C61 C62 121.0(3) . . ?
C34 C33 N2 118.4(2) . . ?
C34 C33 C38 123.2(3) . . ?
N2 C33 C38 118.4(3) . . ?
C19 C18 C17 116.1(3) . . ?
C19 C18 C23 122.2(3) . . ?
C17 C18 C23 121.7(3) . . ?
C69 C70 C65 117.7(3) . . ?
C69 C70 C72 121.7(3) . . ?
C65 C70 C72 120.6(2) . . ?
C45 C46 C41 117.1(3) . . ?
C45 C46 C48 122.2(3) . . ?
C41 C46 C48 120.7(3) . . ?
C61 C62 C57 117.7(3) . . ?
C61 C62 C64 121.6(3) . . ?
C57 C62 C64 120.7(2) . . ?
C51 C50 C49 116.6(3) . . ?
C51 C50 C56 122.3(3) . . ?
C49 C50 C56 121.1(3) . . ?
C27 C28 C29 120.2(3) . . ?
C11 C10 C9 116.7(3) . . ?
C11 C10 C15 122.6(3) . . ?
C9 C10 C15 120.7(2) . . ?
C67 C68 C66 121.2(3) . . ?
C51 C52 C53 120.7(3) . . ?
C44 C45 C46 120.6(3) . . ?
C43 C42 C41 116.9(3) . . ?
C43 C42 C47 122.2(3) . . ?
C41 C42 C47 120.8(3) . . ?
C67 C69 C70 121.8(3) . . ?
C26 C25 C30 123.3(3) . . ?
C26 C25 N4 119.3(3) . . ?
C30 C25 N4 117.4(2) . . ?
C49 C54 C53 116.3(3) . . ?
C49 C54 C55 121.5(3) . . ?
C53 C54 C55 122.2(3) . . ?
C29 C30 C25 117.6(3) . . ?
C29 C30 C32 121.5(3) . . ?
C25 C30 C32 120.9(3) . . ?
C21 C22 C17 117.6(3) . . ?
C21 C22 C24 121.4(3) . . ?
C17 C22 C24 121.0(3) . . ?
C9 C14 C13 116.2(3) . . ?
C9 C14 C16 121.3(3) . . ?
C13 C14 C16 122.5(3) . . ?
C59 C60 C61 120.4(3) . . ?
C25 C26 C27 117.0(3) . . ?
C25 C26 C31 121.0(3) . . ?
C27 C26 C31 121.9(3) . . ?
C21 C20 C19 120.0(3) . . ?
C20 C19 C18 122.0(3) . . ?
C37 C38 C33 116.4(3) . . ?
C37 C38 C39 122.6(3) . . ?
C33 C38 C39 121.0(3) . . ?
C35 C34 C33 117.7(3) . . ?
C35 C34 C40 121.3(3) . . ?
C33 C34 C40 121.0(3) . . ?
C52 C51 C50 121.3(3) . . ?
C30 C29 C28 120.7(3) . . ?
C12 C13 C14 120.5(3) . . ?
C45 C44 C43 120.5(3) . . ?
C42 C43 C44 121.4(3) . . ?
C69 C67 C68 119.6(3) . . ?
C36 C37 C38 121.8(3) . . ?
C11 C12 C13 120.9(3) . . ?
C36 C35 C34 120.3(3) . . ?
C12 C11 C10 121.8(3) . . ?
C28 C27 C26 121.2(3) . . ?
C52 C53 C54 121.2(3) . . ?
C37 C36 C35 120.6(3) . . ?
C60 C59 C58 120.8(3) . . ?
C20 C21 C22 120.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.075
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
