# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_platon
_database_code_depnum_ccdc_archive 'CCDC 1547976'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Unknown
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H59 Co N2 O2 S'
_chemical_formula_sum            'C48 H59 Co N2 O2 S'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 'Ether acetonitrile solvent mixture'
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         786.96

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   12.6348(9)
_cell_length_b                   14.2874(18)
_cell_length_c                   14.4663(10)
_cell_angle_alpha                99.892(6)
_cell_angle_beta                 113.792(4)
_cell_angle_gamma                102.214(6)
_cell_volume                     2236.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27091
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      24.50
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29018
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         24.50
_reflns_number_total             7088
_reflns_number_gt                3934
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0672P)²+1.2873P] 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         7088
_refine_ls_number_parameters     501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.18815(5) 0.14808(4) 0.75578(5) 0.0522(2) Uani 1 1 d . . .
S1 S 0.32239(12) 0.17945(9) 0.92911(10) 0.0699(4) Uani 1 1 d . . .
O2 O 0.2945(2) 0.17914(18) 0.6988(2) 0.0525(7) Uani 1 1 d . . .
O1 O 0.0545(2) 0.10847(17) 0.7808(2) 0.0501(7) Uani 1 1 d . . .
N1 N 0.1665(3) 0.0122(2) 0.7176(2) 0.0483(8) Uani 1 1 d . . .
N2 N 0.1777(3) 0.2758(2) 0.7548(3) 0.0497(9) Uani 1 1 d . . .
C1 C 0.0791(4) -0.0447(3) 0.7329(3) 0.0481(10) Uani 1 1 d . . .
C2 C 0.0171(4) 0.0124(3) 0.7697(3) 0.0448(10) Uani 1 1 d . . .
C3 C -0.0791(4) -0.0337(3) 0.7912(3) 0.0464(10) Uani 1 1 d . . .
C4 C -0.1072(4) -0.1359(3) 0.7710(3) 0.0508(11) Uani 1 1 d . . .
H4 H -0.1701 -0.1685 0.7833 0.061 Uiso 1 1 calc R . .
C5 C -0.0483(4) -0.1964(3) 0.7330(3) 0.0509(11) Uani 1 1 d . . .
C6 C 0.0452(4) -0.1501(3) 0.7153(3) 0.0518(11) Uani 1 1 d . . .
H6 H 0.0863 -0.1873 0.6918 0.062 Uiso 1 1 calc R . .
C7 C 0.2455(4) -0.0322(3) 0.6898(4) 0.0493(11) Uani 1 1 d . . .
C8 C 0.3431(4) -0.0471(3) 0.7715(4) 0.0611(12) Uani 1 1 d . . .
H8 H 0.3528 -0.0315 0.8401 0.073 Uiso 1 1 calc R . .
C9 C 0.4244(4) -0.0853(3) 0.7488(5) 0.0767(15) Uani 1 1 d . . .
H9 H 0.4892 -0.0954 0.8022 0.092 Uiso 1 1 calc R . .
C10 C 0.4094(5) -0.1081(3) 0.6478(5) 0.0806(16) Uani 1 1 d . . .
H10 H 0.4650 -0.1329 0.6331 0.097 Uiso 1 1 calc R . .
C11 C 0.3144(5) -0.0951(3) 0.5682(4) 0.0752(14) Uani 1 1 d . . .
H11 H 0.3048 -0.1124 0.4996 0.090 Uiso 1 1 calc R . .
C12 C 0.2312(4) -0.0560(3) 0.5890(4) 0.0639(12) Uani 1 1 d . . .
C13 C 0.1256(5) -0.0439(4) 0.5014(4) 0.0938(17) Uani 1 1 d . . .
H13A H 0.0513 -0.0799 0.5000 0.141 Uiso 1 1 calc R . .
H13B H 0.1253 -0.0698 0.4355 0.141 Uiso 1 1 calc R . .
H13C H 0.1321 0.0257 0.5123 0.141 Uiso 1 1 calc R . .
C14 C -0.1456(4) 0.0271(3) 0.8309(3) 0.0553(11) Uani 1 1 d . . .
C15 C -0.2435(4) -0.0388(4) 0.8504(4) 0.0900(17) Uani 1 1 d . . .
H15A H -0.2996 -0.0912 0.7867 0.135 Uiso 1 1 calc R . .
H15B H -0.2866 0.0013 0.8712 0.135 Uiso 1 1 calc R . .
H15C H -0.2053 -0.0677 0.9053 0.135 Uiso 1 1 calc R . .
C16 C -0.0559(4) 0.1076(3) 0.9355(4) 0.0690(13) Uani 1 1 d . . .
H16A H -0.0229 0.0760 0.9893 0.104 Uiso 1 1 calc R . .
H16B H -0.0977 0.1495 0.9557 0.104 Uiso 1 1 calc R . .
H16C H 0.0090 0.1475 0.9268 0.104 Uiso 1 1 calc R . .
C17 C -0.2091(4) 0.0786(4) 0.7481(4) 0.0818(15) Uani 1 1 d . . .
H17A H -0.1494 0.1212 0.7358 0.123 Uiso 1 1 calc R . .
H17B H -0.2497 0.1180 0.7738 0.123 Uiso 1 1 calc R . .
H17C H -0.2676 0.0287 0.6833 0.123 Uiso 1 1 calc R . .
C18 C -0.0888(4) -0.3097(3) 0.7166(4) 0.0609(12) Uani 1 1 d . . .
C19 C -0.0215(7) -0.3626(4) 0.6730(7) 0.157(3) Uani 1 1 d . . .
H19A H -0.0519 -0.4331 0.6623 0.236 Uiso 1 1 calc R . .
H19B H 0.0637 -0.3383 0.7217 0.236 Uiso 1 1 calc R . .
H19C H -0.0331 -0.3504 0.6068 0.236 Uiso 1 1 calc R . .
C21 C -0.2232(5) -0.3533(4) 0.6422(5) 0.127(2) Uani 1 1 d . . .
H21A H -0.2670 -0.3172 0.6674 0.190 Uiso 1 1 calc R . .
H21B H -0.2506 -0.4224 0.6388 0.190 Uiso 1 1 calc R . .
H21C H -0.2375 -0.3480 0.5732 0.190 Uiso 1 1 calc R . .
C20 C -0.0709(7) -0.3293(4) 0.8214(5) 0.140(3) Uani 1 1 d . . .
H20A H -0.1108 -0.2927 0.8510 0.210 Uiso 1 1 calc R . .
H20B H 0.0145 -0.3082 0.8692 0.210 Uiso 1 1 calc R . .
H20C H -0.1051 -0.3995 0.8100 0.210 Uiso 1 1 calc R . .
C22 C 0.2581(4) 0.3308(3) 0.7301(3) 0.0489(10) Uani 1 1 d . . .
C23 C 0.3219(4) 0.2723(3) 0.6970(3) 0.0508(11) Uani 1 1 d . . .
C24 C 0.4094(4) 0.3156(3) 0.6644(3) 0.0532(11) Uani 1 1 d . . .
C25 C 0.4258(4) 0.4157(3) 0.6697(3) 0.0590(12) Uani 1 1 d . . .
H25 H 0.4813 0.4462 0.6485 0.071 Uiso 1 1 calc R . .
C26 C 0.3648(4) 0.4760(3) 0.7046(3) 0.0539(11) Uani 1 1 d . . .
C27 C 0.2811(4) 0.4332(3) 0.7337(3) 0.0531(11) Uani 1 1 d . . .
H27 H 0.2392 0.4707 0.7557 0.064 Uiso 1 1 calc R . .
C28 C 0.0986(4) 0.3195(3) 0.7833(4) 0.0574(12) Uani 1 1 d . . .
C29 C 0.1166(5) 0.3371(3) 0.8869(4) 0.0819(16) Uani 1 1 d . . .
H29 H 0.1807 0.3232 0.9371 0.098 Uiso 1 1 calc R . .
C30 C 0.0375(7) 0.3757(4) 0.9149(5) 0.106(2) Uani 1 1 d . . .
H30 H 0.0501 0.3898 0.9844 0.127 Uiso 1 1 calc R . .
C31 C -0.0591(7) 0.3930(4) 0.8392(7) 0.114(3) Uani 1 1 d . . .
H31 H -0.1131 0.4169 0.8575 0.137 Uiso 1 1 calc R . .
C32 C -0.0766(5) 0.3755(4) 0.7375(6) 0.0928(19) Uani 1 1 d . . .
H32 H -0.1420 0.3886 0.6880 0.111 Uiso 1 1 calc R . .
C33 C 0.0005(5) 0.3386(3) 0.7061(5) 0.0687(14) Uani 1 1 d . . .
C34 C -0.0210(5) 0.3224(4) 0.5933(4) 0.0934(17) Uani 1 1 d . . .
H34A H -0.1056 0.3110 0.5483 0.140 Uiso 1 1 calc R . .
H34B H 0.0017 0.2653 0.5726 0.140 Uiso 1 1 calc R . .
H34C H 0.0271 0.3805 0.5872 0.140 Uiso 1 1 calc R . .
C35 C 0.4738(4) 0.2527(3) 0.6233(4) 0.0622(12) Uani 1 1 d . . .
C36 C 0.3807(5) 0.1723(4) 0.5221(4) 0.0904(17) Uani 1 1 d . . .
H36A H 0.3178 0.1341 0.5342 0.136 Uiso 1 1 calc R . .
H36B H 0.4199 0.1289 0.4999 0.136 Uiso 1 1 calc R . .
H36C H 0.3456 0.2031 0.4681 0.136 Uiso 1 1 calc R . .
C38 C 0.5401(5) 0.2028(4) 0.7045(4) 0.0951(18) Uani 1 1 d . . .
H38A H 0.4824 0.1598 0.7185 0.143 Uiso 1 1 calc R . .
H38B H 0.5994 0.2532 0.7686 0.143 Uiso 1 1 calc R . .
H38C H 0.5802 0.1641 0.6774 0.143 Uiso 1 1 calc R . .
C37 C 0.5691(5) 0.3183(4) 0.6007(5) 0.105(2) Uani 1 1 d . . .
H37A H 0.6101 0.2778 0.5771 0.158 Uiso 1 1 calc R . .
H37B H 0.6274 0.3702 0.6640 0.158 Uiso 1 1 calc R . .
H37C H 0.5292 0.3478 0.5470 0.158 Uiso 1 1 calc R . .
C39 C 0.3952(5) 0.5860(3) 0.7067(4) 0.0695(14) Uani 1 1 d . . .
C40 C 0.3186(5) 0.6389(3) 0.7426(5) 0.0982(19) Uani 1 1 d . . .
H40A H 0.2342 0.6091 0.6926 0.147 Uiso 1 1 calc R . .
H40B H 0.3437 0.7085 0.7469 0.147 Uiso 1 1 calc R . .
H40C H 0.3301 0.6323 0.8106 0.147 Uiso 1 1 calc R . .
C42 C 0.5295(5) 0.6392(4) 0.7845(5) 0.113(2) Uani 1 1 d . . .
H42A H 0.5447 0.6312 0.8528 0.170 Uiso 1 1 calc R . .
H42B H 0.5486 0.7091 0.7891 0.170 Uiso 1 1 calc R . .
H42C H 0.5795 0.6108 0.7605 0.170 Uiso 1 1 calc R . .
C41 C 0.3734(7) 0.5935(4) 0.5966(4) 0.131(3) Uani 1 1 d . . .
H41A H 0.4265 0.5656 0.5766 0.197 Uiso 1 1 calc R . .
H41B H 0.3898 0.6624 0.5972 0.197 Uiso 1 1 calc R . .
H41C H 0.2903 0.5571 0.5469 0.197 Uiso 1 1 calc R . .
C43 C 0.4670(5) 0.2452(4) 0.9484(4) 0.0708(13) Uani 1 1 d . . .
C48 C 0.4991(5) 0.3459(4) 0.9503(4) 0.0848(15) Uani 1 1 d . . .
H48 H 0.4406 0.3786 0.9359 0.102 Uiso 1 1 calc R . .
C47 C 0.6176(7) 0.3974(5) 0.9737(5) 0.107(2) Uani 1 1 d . . .
H47 H 0.6372 0.4637 0.9728 0.129 Uiso 1 1 calc R . .
C46 C 0.7051(7) 0.3512(8) 0.9980(6) 0.130(3) Uani 1 1 d . . .
H46 H 0.7846 0.3865 1.0155 0.155 Uiso 1 1 calc R . .
C45 C 0.6764(7) 0.2530(7) 0.9968(5) 0.121(2) Uani 1 1 d . . .
H45 H 0.7366 0.2219 1.0132 0.145 Uiso 1 1 calc R . .
C44 C 0.5585(6) 0.1997(5) 0.9712(4) 0.0973(18) Uani 1 1 d . . .
H44 H 0.5400 0.1326 0.9693 0.117 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 N1 1.853(3) . ?
Co1 O2 1.858(2) . ?
Co1 N2 1.859(3) . ?
Co1 O1 1.861(2) . ?
Co1 S1 2.2859(14) . ?
S1 C43 1.753(5) . ?
O2 C23 1.310(4) . ?
O1 C2 1.312(4) . ?
N1 C1 1.346(4) . ?
N1 C7 1.437(5) . ?
N2 C22 1.353(5) . ?
N2 C28 1.437(5) . ?
C1 C2 1.421(5) . ?
C1 C6 1.422(5) . ?
C2 C3 1.429(5) . ?
C3 C4 1.376(5) . ?
C3 C14 1.523(5) . ?
C4 C5 1.430(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(5) . ?
C5 C18 1.536(5) . ?
C6 H6 0.9300 . ?
C7 C12 1.367(6) . ?
C7 C8 1.409(6) . ?
C8 C9 1.380(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.491(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.538(6) . ?
C14 C15 1.541(6) . ?
C14 C17 1.549(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.494(6) . ?
C18 C21 1.509(7) . ?
C18 C20 1.524(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C27 1.418(5) . ?
C22 C23 1.427(5) . ?
C23 C24 1.435(5) . ?
C24 C25 1.385(5) . ?
C24 C35 1.529(6) . ?
C25 C26 1.428(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.357(5) . ?
C26 C39 1.528(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(6) . ?
C28 C33 1.410(6) . ?
C29 C30 1.397(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.364(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.509(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.519(6) . ?
C35 C38 1.529(6) . ?
C35 C37 1.544(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 C41 1.530(6) . ?
C39 C42 1.531(7) . ?
C39 C40 1.536(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 C44 1.398(7) . ?
C43 C48 1.401(6) . ?
C48 C47 1.392(7) . ?
C48 H48 0.9300 . ?
C47 C46 1.363(9) . ?
C47 H47 0.9300 . ?
C46 C45 1.367(9) . ?
C46 H46 0.9300 . ?
C45 C44 1.384(8) . ?
C45 H45 0.9300 . ?
C44 H44 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 O2 93.65(12) . . ?
N1 Co1 N2 163.88(14) . . ?
O2 Co1 N2 84.02(12) . . ?
N1 Co1 O1 83.95(12) . . ?
O2 Co1 O1 166.81(12) . . ?
N2 Co1 O1 94.68(12) . . ?
N1 Co1 S1 96.28(10) . . ?
O2 Co1 S1 100.85(9) . . ?
N2 Co1 S1 99.83(11) . . ?
O1 Co1 S1 92.31(9) . . ?
C43 S1 Co1 108.07(16) . . ?
C23 O2 Co1 113.9(2) . . ?
C2 O1 Co1 114.1(2) . . ?
C1 N1 C7 119.5(3) . . ?
C1 N1 Co1 114.4(2) . . ?
C7 N1 Co1 125.3(2) . . ?
C22 N2 C28 120.0(3) . . ?
C22 N2 Co1 114.3(2) . . ?
C28 N2 Co1 125.7(2) . . ?
N1 C1 C2 112.3(3) . . ?
N1 C1 C6 127.4(4) . . ?
C2 C1 C6 120.3(4) . . ?
O1 C2 C1 114.8(3) . . ?
O1 C2 C3 123.9(3) . . ?
C1 C2 C3 121.3(3) . . ?
C4 C3 C2 114.8(3) . . ?
C4 C3 C14 123.6(4) . . ?
C2 C3 C14 121.6(3) . . ?
C3 C4 C5 125.8(4) . . ?
C3 C4 H4 117.1 . . ?
C5 C4 H4 117.1 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 C18 122.3(4) . . ?
C4 C5 C18 119.5(4) . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C12 C7 C8 120.1(4) . . ?
C12 C7 N1 122.1(4) . . ?
C8 C7 N1 117.7(4) . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.2(4) . . ?
C7 C12 C13 120.5(4) . . ?
C11 C12 C13 120.3(5) . . ?
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 . . ?
C3 C14 C16 110.6(3) . . ?
C3 C14 C15 111.9(3) . . ?
C16 C14 C15 107.6(4) . . ?
C3 C14 C17 109.6(3) . . ?
C16 C14 C17 109.0(4) . . ?
C15 C14 C17 108.1(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C21 108.7(5) . . ?
C19 C18 C20 109.6(5) . . ?
C21 C18 C20 106.8(5) . . ?
C19 C18 C5 112.9(4) . . ?
C21 C18 C5 109.5(4) . . ?
C20 C18 C5 109.2(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C22 C27 127.5(4) . . ?
N2 C22 C23 111.4(3) . . ?
C27 C22 C23 121.1(4) . . ?
O2 C23 C22 115.5(3) . . ?
O2 C23 C24 123.9(4) . . ?
C22 C23 C24 120.6(4) . . ?
C25 C24 C23 114.6(4) . . ?
C25 C24 C35 124.0(4) . . ?
C23 C24 C35 121.3(4) . . ?
C24 C25 C26 125.7(4) . . ?
C24 C25 H25 117.2 . . ?
C26 C25 H25 117.2 . . ?
C27 C26 C25 118.7(4) . . ?
C27 C26 C39 122.5(4) . . ?
C25 C26 C39 118.7(4) . . ?
C26 C27 C22 119.3(4) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
C29 C28 C33 120.8(4) . . ?
C29 C28 N2 118.6(4) . . ?
C33 C28 N2 120.4(4) . . ?
C28 C29 C30 119.3(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 119.7(6) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 121.8(6) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C28 117.6(5) . . ?
C32 C33 C34 119.9(5) . . ?
C28 C33 C34 122.5(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C38 109.0(4) . . ?
C36 C35 C24 109.5(4) . . ?
C38 C35 C24 110.8(4) . . ?
C36 C35 C37 108.9(4) . . ?
C38 C35 C37 107.7(4) . . ?
C24 C35 C37 110.9(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C39 C41 109.4(4) . . ?
C26 C39 C42 108.8(4) . . ?
C41 C39 C42 109.2(5) . . ?
C26 C39 C40 112.0(4) . . ?
C41 C39 C40 109.4(5) . . ?
C42 C39 C40 108.0(4) . . ?
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 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C43 C48 117.3(5) . . ?
C44 C43 S1 119.9(4) . . ?
C48 C43 S1 122.6(4) . . ?
C47 C48 C43 120.8(6) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C46 C47 C48 120.2(7) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C46 C45 120.3(7) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C45 C44 120.4(7) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C44 C43 120.9(6) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?

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
N1 Co1 S1 C43 107.9(2) . . . . ?
O2 Co1 S1 C43 12.9(2) . . . . ?
N2 Co1 S1 C43 -72.8(2) . . . . ?
O1 Co1 S1 C43 -168.0(2) . . . . ?
N1 Co1 O2 C23 171.5(3) . . . . ?
N2 Co1 O2 C23 7.5(3) . . . . ?
O1 Co1 O2 C23 92.5(5) . . . . ?
S1 Co1 O2 C23 -91.4(3) . . . . ?
N1 Co1 O1 C2 5.2(3) . . . . ?
O2 Co1 O1 C2 85.4(5) . . . . ?
N2 Co1 O1 C2 169.1(3) . . . . ?
S1 Co1 O1 C2 -90.8(2) . . . . ?
O2 Co1 N1 C1 -171.8(3) . . . . ?
N2 Co1 N1 C1 -90.7(6) . . . . ?
O1 Co1 N1 C1 -4.8(3) . . . . ?
S1 Co1 N1 C1 86.9(3) . . . . ?
O2 Co1 N1 C7 18.1(3) . . . . ?
N2 Co1 N1 C7 99.2(6) . . . . ?
O1 Co1 N1 C7 -174.9(3) . . . . ?
S1 Co1 N1 C7 -83.3(3) . . . . ?
N1 Co1 N2 C22 -90.9(6) . . . . ?
O2 Co1 N2 C22 -8.5(3) . . . . ?
O1 Co1 N2 C22 -175.3(3) . . . . ?
S1 Co1 N2 C22 91.6(3) . . . . ?
N1 Co1 N2 C28 92.8(6) . . . . ?
O2 Co1 N2 C28 175.3(4) . . . . ?
O1 Co1 N2 C28 8.5(4) . . . . ?
S1 Co1 N2 C28 -84.7(3) . . . . ?
C7 N1 C1 C2 174.3(3) . . . . ?
Co1 N1 C1 C2 3.5(4) . . . . ?
C7 N1 C1 C6 -6.5(6) . . . . ?
Co1 N1 C1 C6 -177.3(3) . . . . ?
Co1 O1 C2 C1 -4.7(4) . . . . ?
Co1 O1 C2 C3 176.0(3) . . . . ?
N1 C1 C2 O1 0.8(5) . . . . ?
C6 C1 C2 O1 -178.5(3) . . . . ?
N1 C1 C2 C3 -179.9(3) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
O1 C2 C3 C4 177.8(3) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
O1 C2 C3 C14 -0.9(6) . . . . ?
C1 C2 C3 C14 179.9(4) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C14 C3 C4 C5 179.5(4) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C18 178.7(4) . . . . ?
C4 C5 C6 C1 -1.2(6) . . . . ?
C18 C5 C6 C1 -179.4(4) . . . . ?
N1 C1 C6 C5 -178.6(4) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
C1 N1 C7 C12 102.8(4) . . . . ?
Co1 N1 C7 C12 -87.5(4) . . . . ?
C1 N1 C7 C8 -79.8(5) . . . . ?
Co1 N1 C7 C8 89.9(4) . . . . ?
C12 C7 C8 C9 0.4(6) . . . . ?
N1 C7 C8 C9 -177.0(4) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C8 C9 C10 C11 -0.8(7) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C8 C7 C12 C11 0.0(6) . . . . ?
N1 C7 C12 C11 177.3(4) . . . . ?
C8 C7 C12 C13 177.7(4) . . . . ?
N1 C7 C12 C13 -5.0(6) . . . . ?
C10 C11 C12 C7 -0.9(7) . . . . ?
C10 C11 C12 C13 -178.6(4) . . . . ?
C4 C3 C14 C16 122.5(4) . . . . ?
C2 C3 C14 C16 -58.9(5) . . . . ?
C4 C3 C14 C15 2.6(6) . . . . ?
C2 C3 C14 C15 -178.8(4) . . . . ?
C4 C3 C14 C17 -117.3(4) . . . . ?
C2 C3 C14 C17 61.2(5) . . . . ?
C6 C5 C18 C19 -4.0(7) . . . . ?
C4 C5 C18 C19 177.9(5) . . . . ?
C6 C5 C18 C21 -125.2(5) . . . . ?
C4 C5 C18 C21 56.7(5) . . . . ?
C6 C5 C18 C20 118.2(5) . . . . ?
C4 C5 C18 C20 -59.9(6) . . . . ?
C28 N2 C22 C27 3.7(6) . . . . ?
Co1 N2 C22 C27 -172.8(3) . . . . ?
C28 N2 C22 C23 -175.9(4) . . . . ?
Co1 N2 C22 C23 7.6(4) . . . . ?
Co1 O2 C23 C22 -5.2(4) . . . . ?
Co1 O2 C23 C24 174.9(3) . . . . ?
N2 C22 C23 O2 -1.6(5) . . . . ?
C27 C22 C23 O2 178.8(3) . . . . ?
N2 C22 C23 C24 178.3(3) . . . . ?
C27 C22 C23 C24 -1.3(6) . . . . ?
O2 C23 C24 C25 -179.3(4) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
O2 C23 C24 C35 3.1(6) . . . . ?
C22 C23 C24 C35 -176.8(4) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C35 C24 C25 C26 178.1(4) . . . . ?
C24 C25 C26 C27 -1.5(7) . . . . ?
C24 C25 C26 C39 179.2(4) . . . . ?
C25 C26 C27 C22 1.0(6) . . . . ?
C39 C26 C27 C22 -179.7(4) . . . . ?
N2 C22 C27 C26 -179.2(4) . . . . ?
C23 C22 C27 C26 0.3(6) . . . . ?
C22 N2 C28 C29 -111.2(4) . . . . ?
Co1 N2 C28 C29 64.9(5) . . . . ?
C22 N2 C28 C33 72.4(5) . . . . ?
Co1 N2 C28 C33 -111.5(4) . . . . ?
C33 C28 C29 C30 -1.0(7) . . . . ?
N2 C28 C29 C30 -177.4(4) . . . . ?
C28 C29 C30 C31 2.0(8) . . . . ?
C29 C30 C31 C32 -1.9(9) . . . . ?
C30 C31 C32 C33 0.9(9) . . . . ?
C31 C32 C33 C28 0.1(7) . . . . ?
C31 C32 C33 C34 -178.8(5) . . . . ?
C29 C28 C33 C32 0.0(6) . . . . ?
N2 C28 C33 C32 176.3(4) . . . . ?
C29 C28 C33 C34 178.9(4) . . . . ?
N2 C28 C33 C34 -4.8(6) . . . . ?
C25 C24 C35 C36 -113.8(5) . . . . ?
C23 C24 C35 C36 63.5(5) . . . . ?
C25 C24 C35 C38 125.9(5) . . . . ?
C23 C24 C35 C38 -56.7(6) . . . . ?
C25 C24 C35 C37 6.4(6) . . . . ?
C23 C24 C35 C37 -176.2(4) . . . . ?
C27 C26 C39 C41 -122.7(5) . . . . ?
C25 C26 C39 C41 56.6(6) . . . . ?
C27 C26 C39 C42 118.1(5) . . . . ?
C25 C26 C39 C42 -62.6(5) . . . . ?
C27 C26 C39 C40 -1.2(6) . . . . ?
C25 C26 C39 C40 178.0(4) . . . . ?
Co1 S1 C43 C44 -112.0(4) . . . . ?
Co1 S1 C43 C48 73.3(4) . . . . ?
C44 C43 C48 C47 0.3(7) . . . . ?
S1 C43 C48 C47 175.1(4) . . . . ?
C43 C48 C47 C46 -1.9(9) . . . . ?
C48 C47 C46 C45 1.8(11) . . . . ?
C47 C46 C45 C44 -0.2(11) . . . . ?
C46 C45 C44 C43 -1.3(10) . . . . ?
C48 C43 C44 C45 1.2(8) . . . . ?
S1 C43 C44 C45 -173.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        24.50
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_gcp_529_co
_database_code_depnum_ccdc_archive 'CCDC 1547978'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Unknown
_chemical_name_common            ?
_chemical_formula_moiety         'C58 H63 Co N2 O2 Se, C58 H64 Co N2 O2 Se'
_chemical_formula_sum            'C116 H127 Co2 N4 O4 Se2'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 
'Diethyl ether and acetonitrile solvent mixture'
_chemical_melting_point          ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Blue

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1917.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration ?

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

_cell_length_a                   10.5924(5)
_cell_length_b                   36.8212(15)
_cell_length_c                   14.0563(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.839(4)
_cell_angle_gamma                90.00
_cell_volume                     5443.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26610
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      25.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2010
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23479
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             17459
_reflns_number_gt                13876
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0861P)²+1.9392P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.344(13)
_refine_ls_number_reflns         17459
_refine_ls_number_parameters     1178
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          2.173
_refine_ls_shift/su_mean         0.044

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
Se2 Se 0.41267(9) 0.24215(2) 0.90348(6) 0.0536(2) Uani 1 1 d . . .
Se1 Se 0.62589(9) 0.13424(2) 0.73653(6) 0.0551(2) Uani 1 1 d . . .
Co1 Co 0.75505(9) 0.08048(2) 0.74686(6) 0.0327(2) Uani 1 1 d . . .
Co2 Co 0.54245(8) 0.29565(2) 0.91464(6) 0.0323(2) Uani 1 1 d . . .
O3 O 0.6981(5) 0.27424(13) 0.9489(3) 0.0394(12) Uani 1 1 d . . .
O4 O 0.4143(4) 0.32899(13) 0.8842(3) 0.0362(11) Uani 1 1 d . . .
N1 N 0.7574(5) 0.07317(15) 0.8769(4) 0.0328(13) Uani 1 1 d . . .
O2 O 0.6250(5) 0.04621(13) 0.7157(3) 0.0367(11) Uani 1 1 d . . .
N4 N 0.5701(5) 0.30063(15) 0.7875(4) 0.0323(13) Uani 1 1 d . . .
N2 N 0.7816(5) 0.07493(15) 0.6195(4) 0.0301(12) Uani 1 1 d . . .
O1 O 0.9131(5) 0.10148(13) 0.7815(4) 0.0399(12) Uani 1 1 d . . .
N3 N 0.5454(6) 0.30193(16) 1.0469(4) 0.0398(15) Uani 1 1 d . . .
C85 C 0.4817(6) 0.32124(19) 0.7333(5) 0.0342(16) Uani 1 1 d . . .
C86 C 0.3949(7) 0.33715(19) 0.7930(5) 0.0337(16) Uani 1 1 d . . .
C73 C 0.4565(8) 0.3248(2) 1.0910(5) 0.0434(19) Uani 1 1 d . . .
C89 C 0.3699(7) 0.3484(2) 0.5945(5) 0.0393(17) Uani 1 1 d . . .
C61 C 0.8494(7) 0.25566(19) 1.0817(5) 0.0352(17) Uani 1 1 d . . .
C3 C 1.0637(8) 0.1187(2) 0.9155(6) 0.040(2) Uani 1 1 d . . .
C62 C 0.8670(7) 0.2554(2) 1.1810(6) 0.051(2) Uani 1 1 d . . .
H62 H 0.9435 0.2461 1.2104 0.061 Uiso 1 1 calc R . .
C60 C 0.7334(7) 0.27159(19) 1.0412(5) 0.0336(15) Uani 1 1 d . . .
C87 C 0.2951(7) 0.36082(18) 0.7515(5) 0.0358(17) Uani 1 1 d . . .
C99 C 0.6729(7) 0.2859(2) 0.7458(5) 0.0351(16) Uani 1 1 d . . .
C90 C 0.4649(7) 0.3276(2) 0.6334(5) 0.0429(18) Uani 1 1 d . . .
H90 H 0.5205 0.3172 0.5948 0.051 Uiso 1 1 calc R . .
C2 C 0.9465(7) 0.10433(18) 0.8737(5) 0.0302(15) Uani 1 1 d . . .
C59 C 0.6444(6) 0.2861(2) 1.0992(5) 0.0363(16) Uani 1 1 d . . .
C20 C 0.7082(7) 0.01806(19) 0.9633(6) 0.0394(17) Uani 1 1 d . . .
C15 C 0.6706(7) 0.05131(19) 0.9218(5) 0.0374(17) Uani 1 1 d . . .
C30 C 0.5046(7) 0.0087(2) 0.4870(6) 0.0430(19) Uani 1 1 d . . .
H30 H 0.4421 -0.0068 0.4579 0.052 Uiso 1 1 calc R . .
C46 C 0.9770(7) 0.0694(2) 0.5399(5) 0.0398(18) Uani 1 1 d . . .
C6 C 0.8859(7) 0.08944(19) 1.0337(5) 0.0387(17) Uani 1 1 d . . .
H6 H 0.8279 0.0799 1.0717 0.046 Uiso 1 1 calc R . .
C47 C 0.9726(7) 0.0287(2) 0.5384(6) 0.0456(19) Uani 1 1 d . . .
C29 C 0.5088(6) 0.01336(19) 0.5831(5) 0.0364(17) Uani 1 1 d . . .
C7 C 1.1622(7) 0.1323(2) 0.8515(5) 0.0413(17) Uani 1 1 d . . .
C64 C 0.6673(7) 0.2836(2) 1.2006(5) 0.0427(18) Uani 1 1 d . . .
H64 H 0.6076 0.2923 1.2384 0.051 Uiso 1 1 calc R . .
C33 C 0.4196(7) -0.0041(2) 0.6468(6) 0.0441(19) Uani 1 1 d . . .
C28 C 0.6080(7) 0.03789(19) 0.6261(5) 0.0362(16) Uani 1 1 d . . .
C19 C 0.6174(9) -0.0029(3) 1.0035(7) 0.063(3) Uani 1 1 d . . .
H19 H 0.6418 -0.0247 1.0338 0.076 Uiso 1 1 calc R . .
C5 C 0.9964(8) 0.10422(19) 1.0745(5) 0.0402(17) Uani 1 1 d . . .
C91 C 0.2049(8) 0.3802(2) 0.8138(6) 0.0440(19) Uani 1 1 d . . .
C93 C 0.2807(9) 0.4025(2) 0.8940(6) 0.055(2) Uani 1 1 d . . .
H93A H 0.2229 0.4162 0.9277 0.083 Uiso 1 1 calc R . .
H93B H 0.3369 0.4189 0.8664 0.083 Uiso 1 1 calc R . .
H93C H 0.3295 0.3865 0.9378 0.083 Uiso 1 1 calc R . .
C45 C 1.0755(8) 0.0867(3) 0.5036(6) 0.054(2) Uani 1 1 d . . .
H45 H 1.1363 0.0726 0.4783 0.065 Uiso 1 1 calc R . .
C1 C 0.8598(7) 0.08876(19) 0.9319(5) 0.0353(16) Uani 1 1 d . . .
C100 C 0.6877(7) 0.2474(2) 0.7476(6) 0.0436(18) Uani 1 1 d . . .
H100 H 0.6295 0.2330 0.7749 0.052 Uiso 1 1 calc R . .
C18 C 0.4913(9) 0.0083(3) 0.9986(7) 0.065(3) Uani 1 1 d . . .
H18 H 0.4316 -0.0064 1.0232 0.078 Uiso 1 1 calc R . .
C65 C 0.9468(7) 0.2411(2) 1.0196(6) 0.050(2) Uani 1 1 d . . .
C111 C 0.3401(8) 0.2413(2) 0.7703(6) 0.054(2) Uani 1 1 d . . .
C41 C 0.8886(7) 0.09087(19) 0.5764(5) 0.0339(16) Uani 1 1 d . . .
C35 C 0.3423(8) 0.0240(2) 0.6925(6) 0.052(2) Uani 1 1 d . . .
H35A H 0.2865 0.0121 0.7316 0.078 Uiso 1 1 calc R . .
H35B H 0.2930 0.0378 0.6434 0.078 Uiso 1 1 calc R . .
H35C H 0.3984 0.0400 0.7315 0.078 Uiso 1 1 calc R . .
C27 C 0.6944(7) 0.05408(19) 0.5681(5) 0.0346(16) Uani 1 1 d . . .
C8 C 1.1971(9) 0.1026(3) 0.7876(7) 0.060(2) Uani 1 1 d . . .
H8A H 1.2577 0.1115 0.7477 0.090 Uiso 1 1 calc R . .
H8B H 1.1223 0.0944 0.7481 0.090 Uiso 1 1 calc R . .
H8C H 1.2336 0.0828 0.8258 0.090 Uiso 1 1 calc R . .
C74 C 0.3304(9) 0.3142(3) 1.0866(6) 0.055(2) Uani 1 1 d . . .
H74 H 0.3055 0.2924 1.0568 0.066 Uiso 1 1 calc R . .
C32 C 0.6829(7) 0.0488(2) 0.4677(5) 0.0404(18) Uani 1 1 d . . .
H32 H 0.7368 0.0605 0.4300 0.049 Uiso 1 1 calc R . .
C16 C 0.5465(8) 0.0630(3) 0.9197(6) 0.052(2) Uani 1 1 d . . .
H16 H 0.5227 0.0855 0.8932 0.063 Uiso 1 1 calc R . .
C58 C 0.4583(9) 0.1099(3) 0.5740(8) 0.060(3) Uani 1 1 d . . .
H58 H 0.4248 0.0947 0.6176 0.072 Uiso 1 1 calc R . .
C101 C 0.7875(8) 0.2315(2) 0.7092(6) 0.051(2) Uani 1 1 d . . .
H101 H 0.7950 0.2064 0.7092 0.061 Uiso 1 1 calc R . .
C104 C 0.7639(8) 0.3071(2) 0.7054(5) 0.0426(19) Uani 1 1 d . . .
C43 C 0.9985(9) 0.1446(3) 0.5405(7) 0.062(2) Uani 1 1 d . . .
H43 H 1.0049 0.1698 0.5405 0.075 Uiso 1 1 calc R . .
C94 C 0.1249(8) 0.3510(3) 0.8584(7) 0.060(2) Uani 1 1 d . . .
H94A H 0.0731 0.3624 0.9014 0.090 Uiso 1 1 calc R . .
H94B H 0.1806 0.3337 0.8930 0.090 Uiso 1 1 calc R . .
H94C H 0.0714 0.3388 0.8084 0.090 Uiso 1 1 calc R . .
C69 C 0.8129(9) 0.2636(3) 1.3499(6) 0.067(3) Uani 1 1 d . . .
C10 C 1.2846(8) 0.1447(3) 0.9136(6) 0.058(2) Uani 1 1 d . . .
H10A H 1.3132 0.1259 0.9582 0.087 Uiso 1 1 calc R . .
H10B H 1.2674 0.1663 0.9480 0.087 Uiso 1 1 calc R . .
H10C H 1.3494 0.1497 0.8731 0.087 Uiso 1 1 calc R . .
C9 C 1.1059(9) 0.1655(2) 0.7930(7) 0.052(2) Uani 1 1 d . . .
H9A H 1.1607 0.1718 0.7458 0.078 Uiso 1 1 calc R . .
H9B H 1.0993 0.1857 0.8353 0.078 Uiso 1 1 calc R . .
H9C H 1.0231 0.1594 0.7616 0.078 Uiso 1 1 calc R . .
C88 C 0.2900(7) 0.3662(2) 0.6561(5) 0.0424(18) Uani 1 1 d . . .
H88 H 0.2302 0.3827 0.6281 0.051 Uiso 1 1 calc R . .
C66 C 1.0703(9) 0.2300(3) 1.0767(8) 0.088(4) Uani 1 1 d . . .
H66A H 1.0531 0.2137 1.1269 0.132 Uiso 1 1 calc R . .
H66B H 1.1132 0.2511 1.1043 0.132 Uiso 1 1 calc R . .
H66C H 1.1230 0.2180 1.0353 0.132 Uiso 1 1 calc R . .
C54 C 0.5930(10) 0.1601(3) 0.5433(8) 0.067(3) Uani 1 1 d . . .
H54 H 0.6534 0.1775 0.5646 0.081 Uiso 1 1 calc R . .
C31 C 0.5865(8) 0.0251(2) 0.4270(5) 0.0449(19) Uani 1 1 d . . .
C11 C 1.0312(9) 0.1052(3) 1.1830(6) 0.058(2) Uani 1 1 d . . .
C95 C 0.3475(8) 0.3563(3) 0.4877(5) 0.059(3) Uani 1 1 d . . .
C44 C 1.0887(9) 0.1238(3) 0.5028(6) 0.063(3) Uani 1 1 d . . .
H44 H 1.1567 0.1347 0.4774 0.075 Uiso 1 1 calc R . .
C37 C 0.5649(9) 0.0176(3) 0.3168(7) 0.063(2) Uani 1 1 d . . .
C42 C 0.8978(8) 0.1279(2) 0.5787(5) 0.047(2) Uani 1 1 d . . .
H42 H 0.8376 0.1418 0.6054 0.056 Uiso 1 1 calc R . .
C63 C 0.7782(8) 0.2682(2) 1.2421(5) 0.048(2) Uani 1 1 d . . .
C102 C 0.8744(8) 0.2520(2) 0.6716(6) 0.052(2) Uani 1 1 d . . .
H102 H 0.9417 0.2408 0.6463 0.063 Uiso 1 1 calc R . .
C113 C 0.3309(11) 0.2146(4) 0.6141(9) 0.079(3) Uani 1 1 d . . .
H113 H 0.3567 0.1966 0.5742 0.095 Uiso 1 1 calc R . .
C50 C 0.9675(12) -0.0464(4) 0.5335(17) 0.120(7) Uani 1 1 d . . .
H50 H 0.9633 -0.0716 0.5317 0.144 Uiso 1 1 calc R . .
C79 C 0.6313(9) 0.3694(2) 1.1436(8) 0.063(3) Uani 1 1 d . . .
C78 C 0.4945(9) 0.3565(2) 1.1357(6) 0.055(2) Uani 1 1 d . . .
C53 C 0.5538(7) 0.1350(2) 0.6057(5) 0.0439(18) Uani 1 1 d . . .
C68 C 0.9791(9) 0.2714(3) 0.9457(6) 0.067(3) Uani 1 1 d . . .
H68A H 1.0457 0.2628 0.9106 0.100 Uiso 1 1 calc R . .
H68B H 1.0066 0.2931 0.9798 0.100 Uiso 1 1 calc R . .
H68C H 0.9047 0.2765 0.9018 0.100 Uiso 1 1 calc R . .
C4 C 1.0857(8) 0.1182(2) 1.0143(5) 0.0430(18) Uani 1 1 d . . .
H4 H 1.1625 0.1274 1.0435 0.052 Uiso 1 1 calc R . .
C92 C 0.1113(10) 0.4062(3) 0.7555(7) 0.072(3) Uani 1 1 d . . .
H92A H 0.0550 0.3925 0.7104 0.108 Uiso 1 1 calc R . .
H92B H 0.1581 0.4233 0.7216 0.108 Uiso 1 1 calc R . .
H92C H 0.0628 0.4191 0.7981 0.108 Uiso 1 1 calc R . .
C105 C 0.7571(7) 0.3469(2) 0.7032(7) 0.050(2) Uani 1 1 d . . .
C21 C 0.8423(8) 0.0046(2) 0.9713(7) 0.052(2) Uani 1 1 d . . .
C67 C 0.8899(10) 0.2070(3) 0.9658(9) 0.081(3) Uani 1 1 d . . .
H67A H 0.8611 0.1903 1.0109 0.122 Uiso 1 1 calc R . .
H67B H 0.9539 0.1956 0.9330 0.122 Uiso 1 1 calc R . .
H67C H 0.8196 0.2141 0.9201 0.122 Uiso 1 1 calc R . .
C25 C 1.0361(14) -0.0078(4) 0.9022(13) 0.125(6) Uani 1 1 d . . .
H25 H 1.0804 -0.0058 0.8492 0.150 Uiso 1 1 calc R . .
C17 C 0.4554(9) 0.0409(3) 0.9579(7) 0.062(2) Uani 1 1 d . . .
H17 H 0.3714 0.0485 0.9552 0.075 Uiso 1 1 calc R . .
C103 C 0.8647(7) 0.2893(2) 0.6702(6) 0.051(2) Uani 1 1 d . . .
H103 H 0.9269 0.3030 0.6452 0.062 Uiso 1 1 calc R . .
C52 C 0.9872(9) 0.0092(3) 0.4538(8) 0.070(3) Uani 1 1 d . . .
H52 H 0.9989 0.0216 0.3979 0.084 Uiso 1 1 calc R . .
C48 C 0.9555(10) 0.0093(3) 0.6200(9) 0.072(3) Uani 1 1 d . . .
H48 H 0.9434 0.0212 0.6767 0.086 Uiso 1 1 calc R . .
C56 C 0.4525(11) 0.1341(4) 0.4129(7) 0.091(4) Uani 1 1 d . . .
H56 H 0.4188 0.1346 0.3487 0.109 Uiso 1 1 calc R . .
C57 C 0.4141(10) 0.1079(3) 0.4762(8) 0.074(3) Uani 1 1 d . . .
H57 H 0.3594 0.0892 0.4532 0.089 Uiso 1 1 calc R . .
C38 C 0.4297(10) 0.0275(4) 0.2779(7) 0.084(4) Uani 1 1 d . . .
H38A H 0.3726 0.0193 0.3216 0.127 Uiso 1 1 calc R . .
H38B H 0.4079 0.0161 0.2168 0.127 Uiso 1 1 calc R . .
H38C H 0.4229 0.0534 0.2707 0.127 Uiso 1 1 calc R . .
C34 C 0.5009(9) -0.0271(3) 0.7240(8) 0.065(3) Uani 1 1 d . . .
H34A H 0.5528 -0.0437 0.6933 0.098 Uiso 1 1 calc R . .
H34B H 0.4458 -0.0404 0.7609 0.098 Uiso 1 1 calc R . .
H34C H 0.5544 -0.0113 0.7656 0.098 Uiso 1 1 calc R . .
C75 C 0.2417(9) 0.3347(3) 1.1244(7) 0.074(3) Uani 1 1 d . . .
H75 H 0.1570 0.3276 1.1206 0.089 Uiso 1 1 calc R . .
C116 C 0.2479(9) 0.2654(3) 0.7366(8) 0.056(3) Uani 1 1 d . . .
H116 H 0.2181 0.2822 0.7780 0.067 Uiso 1 1 calc R . .
C112 C 0.3779(10) 0.2167(3) 0.7035(8) 0.070(3) Uani 1 1 d . . .
H112 H 0.4422 0.2005 0.7250 0.084 Uiso 1 1 calc R . .
C106 C 0.7700(9) 0.3654(3) 0.6187(8) 0.074(3) Uani 1 1 d . . .
H106 H 0.7775 0.3520 0.5636 0.088 Uiso 1 1 calc R . .
C110 C 0.7451(9) 0.3676(2) 0.7856(8) 0.059(2) Uani 1 1 d . . .
H110 H 0.7420 0.3560 0.8440 0.071 Uiso 1 1 calc R . .
C22 C 0.9040(10) -0.0053(3) 1.0610(9) 0.086(4) Uani 1 1 d . . .
H22 H 0.8622 -0.0046 1.1155 0.104 Uiso 1 1 calc R . .
C40 C 0.6590(13) 0.0367(5) 0.2625(8) 0.121(6) Uani 1 1 d . . .
H40A H 0.6490 0.0625 0.2684 0.181 Uiso 1 1 calc R . .
H40B H 0.6445 0.0299 0.1962 0.181 Uiso 1 1 calc R . .
H40C H 0.7437 0.0299 0.2883 0.181 Uiso 1 1 calc R . .
C36 C 0.3302(9) -0.0302(3) 0.5888(7) 0.063(3) Uani 1 1 d . . .
H36A H 0.3788 -0.0474 0.5569 0.095 Uiso 1 1 calc R . .
H36B H 0.2752 -0.0169 0.5421 0.095 Uiso 1 1 calc R . .
H36C H 0.2801 -0.0429 0.6307 0.095 Uiso 1 1 calc R . .
C115 C 0.1991(10) 0.2649(3) 0.6424(9) 0.078(3) Uani 1 1 d . . .
H115 H 0.1366 0.2815 0.6194 0.094 Uiso 1 1 calc R . .
C98 C 0.3628(12) 0.3986(4) 0.4722(8) 0.104(5) Uani 1 1 d . . .
H98A H 0.3007 0.4114 0.5037 0.156 Uiso 1 1 calc R . .
H98B H 0.3506 0.4040 0.4049 0.156 Uiso 1 1 calc R . .
H98C H 0.4466 0.4061 0.4986 0.156 Uiso 1 1 calc R . .
C26 C 0.9070(10) 0.0029(3) 0.8942(8) 0.076(3) Uani 1 1 d . . .
H26 H 0.8656 0.0090 0.8342 0.091 Uiso 1 1 calc R . .
C49 C 0.9570(11) -0.0290(3) 0.6151(11) 0.088(4) Uani 1 1 d . . .
H49 H 0.9505 -0.0424 0.6704 0.106 Uiso 1 1 calc R . .
C84 C 0.6957(12) 0.3727(3) 1.0646(10) 0.088(4) Uani 1 1 d . . .
H84 H 0.6533 0.3667 1.0049 0.106 Uiso 1 1 calc R . .
C23 C 1.0338(13) -0.0168(4) 1.0659(13) 0.110(5) Uani 1 1 d . . .
H23 H 1.0799 -0.0221 1.1247 0.132 Uiso 1 1 calc R . .
C107 C 0.7721(12) 0.4021(4) 0.6131(13) 0.105(5) Uani 1 1 d . . .
H107 H 0.7858 0.4135 0.5562 0.126 Uiso 1 1 calc R . .
C51 C 0.9841(12) -0.0281(4) 0.4546(13) 0.101(5) Uani 1 1 d . . .
H51 H 0.9937 -0.0408 0.3987 0.122 Uiso 1 1 calc R . .
C109 C 0.7379(11) 0.4051(3) 0.7806(13) 0.107(5) Uani 1 1 d . . .
H109 H 0.7228 0.4187 0.8339 0.128 Uiso 1 1 calc R . .
C76 C 0.2855(10) 0.3675(3) 1.1699(7) 0.065(3) Uani 1 1 d . . .
H76 H 0.2296 0.3820 1.1994 0.077 Uiso 1 1 calc R . .
C24 C 1.0917(14) -0.0199(4) 0.9792(15) 0.125(6) Uani 1 1 d . . .
H24 H 1.1708 -0.0309 0.9802 0.150 Uiso 1 1 calc R . .
C82 C 0.8800(13) 0.3927(4) 1.1708(16) 0.118(6) Uani 1 1 d . . .
H82 H 0.9667 0.3976 1.1816 0.142 Uiso 1 1 calc R . .
C114 C 0.2425(11) 0.2398(4) 0.5812(9) 0.087(3) Uani 1 1 d . . .
H114 H 0.2108 0.2401 0.5166 0.105 Uiso 1 1 calc R . .
C71 C 0.9269(11) 0.2850(5) 1.3834(8) 0.128(6) Uani 1 1 d . . .
H71A H 0.9626 0.2764 1.4454 0.192 Uiso 1 1 calc R . .
H71B H 0.9041 0.3101 1.3877 0.192 Uiso 1 1 calc R . .
H71C H 0.9885 0.2824 1.3390 0.192 Uiso 1 1 calc R . .
C81 C 0.8169(15) 0.3930(4) 1.2408(13) 0.119(6) Uani 1 1 d . . .
H81 H 0.8527 0.4026 1.2990 0.143 Uiso 1 1 calc R . .
C97 C 0.2096(10) 0.3468(4) 0.4497(7) 0.088(4) Uani 1 1 d . . .
H97A H 0.1930 0.3219 0.4646 0.133 Uiso 1 1 calc R . .
H97B H 0.1968 0.3501 0.3815 0.133 Uiso 1 1 calc R . .
H97C H 0.1527 0.3623 0.4792 0.133 Uiso 1 1 calc R . .
C70 C 0.7012(11) 0.2739(5) 1.4020(7) 0.116(6) Uani 1 1 d . . .
H70A H 0.7274 0.2743 1.4697 0.174 Uiso 1 1 calc R . .
H70B H 0.6342 0.2565 1.3880 0.174 Uiso 1 1 calc R . .
H70C H 0.6710 0.2976 1.3813 0.174 Uiso 1 1 calc R . .
C77 C 0.4026(10) 0.3775(3) 1.1706(7) 0.065(3) Uani 1 1 d . . .
H77 H 0.4262 0.4002 1.1961 0.078 Uiso 1 1 calc R . .
C55 C 0.5423(12) 0.1592(4) 0.4498(8) 0.089(4) Uani 1 1 d . . .
H55 H 0.5696 0.1764 0.4083 0.107 Uiso 1 1 calc R . .
C72 C 0.8380(15) 0.2245(4) 1.3736(9) 0.118(6) Uani 1 1 d . . .
H72A H 0.9116 0.2166 1.3456 0.177 Uiso 1 1 calc R . .
H72B H 0.7658 0.2103 1.3485 0.177 Uiso 1 1 calc R . .
H72C H 0.8527 0.2216 1.4419 0.177 Uiso 1 1 calc R . .
C12 C 1.096(3) 0.1380(7) 1.2151(9) 0.265(18) Uani 1 1 d . . .
H12A H 1.1477 0.1335 1.2748 0.397 Uiso 1 1 calc R . .
H12B H 1.0345 0.1565 1.2240 0.397 Uiso 1 1 calc R . .
H12C H 1.1487 0.1459 1.1681 0.397 Uiso 1 1 calc R . .
C80 C 0.6922(11) 0.3789(3) 1.2325(9) 0.084(3) Uani 1 1 d . . .
H80 H 0.6510 0.3760 1.2869 0.100 Uiso 1 1 calc R . .
C39 C 0.5880(14) -0.0223(3) 0.2978(8) 0.099(4) Uani 1 1 d . . .
H39A H 0.6778 -0.0271 0.3062 0.148 Uiso 1 1 calc R . .
H39B H 0.5536 -0.0282 0.2334 0.148 Uiso 1 1 calc R . .
H39C H 0.5473 -0.0369 0.3419 0.148 Uiso 1 1 calc R . .
C96 C 0.4403(11) 0.3339(4) 0.4337(7) 0.099(5) Uani 1 1 d . . .
H96A H 0.5024 0.3498 0.4115 0.149 Uiso 1 1 calc R . .
H96B H 0.3936 0.3219 0.3799 0.149 Uiso 1 1 calc R . .
H96C H 0.4824 0.3161 0.4762 0.149 Uiso 1 1 calc R . .
C83 C 0.8215(15) 0.3847(4) 1.0696(14) 0.119(6) Uani 1 1 d . . .
H83A H 0.8243 0.4065 1.0313 0.143 Uiso 1 1 calc R . .
H83B H 0.8718 0.3662 1.0423 0.143 Uiso 1 1 calc R . .
C13 C 1.135(2) 0.0771(7) 1.2085(10) 0.196(11) Uani 1 1 d . . .
H13A H 1.2038 0.0813 1.1711 0.295 Uiso 1 1 calc R . .
H13B H 1.1011 0.0532 1.1951 0.295 Uiso 1 1 calc R . .
H13C H 1.1659 0.0789 1.2754 0.295 Uiso 1 1 calc R . .
C14 C 0.923(2) 0.0881(8) 1.2345(9) 0.229(14) Uani 1 1 d . . .
H14A H 0.9573 0.0807 1.2979 0.343 Uiso 1 1 calc R . .
H14B H 0.8891 0.0674 1.1989 0.343 Uiso 1 1 calc R . .
H14C H 0.8574 0.1057 1.2383 0.343 Uiso 1 1 calc R . .
C108 C 0.7538(13) 0.4225(3) 0.6928(16) 0.116(6) Uani 1 1 d . . .
H108 H 0.7518 0.4477 0.6888 0.140 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
Se2 C111 1.937(9) . ?
Se2 Co2 2.3965(12) . ?
Se1 C53 1.906(8) . ?
Se1 Co1 2.4007(12) . ?
Co1 N1 1.845(5) . ?
Co1 N2 1.856(5) . ?
Co1 O1 1.856(5) . ?
Co1 O2 1.881(5) . ?
Co2 O3 1.840(5) . ?
Co2 O4 1.842(5) . ?
Co2 N4 1.855(6) . ?
Co2 N3 1.871(6) . ?
O3 C60 1.310(8) . ?
O4 C86 1.309(8) . ?
N1 C1 1.380(9) . ?
N1 C15 1.425(9) . ?
O2 C28 1.289(8) . ?
N4 C85 1.365(9) . ?
N4 C99 1.405(9) . ?
N2 C27 1.343(9) . ?
N2 C41 1.470(8) . ?
O1 C2 1.307(8) . ?
N3 C59 1.339(9) . ?
N3 C73 1.456(9) . ?
C85 C90 1.413(10) . ?
C85 C86 1.441(9) . ?
C86 C87 1.439(10) . ?
C73 C78 1.362(12) . ?
C73 C74 1.387(12) . ?
C89 C90 1.330(10) . ?
C89 C88 1.439(11) . ?
C89 C95 1.520(10) . ?
C61 C62 1.385(11) . ?
C61 C60 1.418(10) . ?
C61 C65 1.525(10) . ?
C3 C4 1.380(11) . ?
C3 C2 1.412(11) . ?
C3 C7 1.539(10) . ?
C62 C63 1.428(10) . ?
C60 C59 1.423(10) . ?
C87 C88 1.349(10) . ?
C87 C91 1.546(11) . ?
C99 C104 1.411(10) . ?
C99 C100 1.424(11) . ?
C2 C1 1.422(9) . ?
C59 C64 1.420(10) . ?
C20 C15 1.393(10) . ?
C20 C19 1.404(10) . ?
C20 C21 1.496(11) . ?
C15 C16 1.380(11) . ?
C30 C29 1.357(10) . ?
C30 C31 1.416(11) . ?
C46 C41 1.372(10) . ?
C46 C45 1.371(10) . ?
C46 C47 1.498(11) . ?
C6 C5 1.355(11) . ?
C6 C1 1.425(10) . ?
C47 C48 1.381(13) . ?
C47 C52 1.413(12) . ?
C29 C28 1.461(10) . ?
C29 C33 1.520(10) . ?
C7 C8 1.489(11) . ?
C7 C10 1.544(11) . ?
C7 C9 1.552(12) . ?
C64 C63 1.371(11) . ?
C33 C35 1.510(11) . ?
C33 C36 1.517(11) . ?
C33 C34 1.553(13) . ?
C28 C27 1.426(10) . ?
C19 C18 1.391(13) . ?
C5 C4 1.438(11) . ?
C5 C11 1.526(10) . ?
C91 C92 1.543(11) . ?
C91 C93 1.542(12) . ?
C91 C94 1.547(11) . ?
C45 C44 1.377(13) . ?
C100 C101 1.374(11) . ?
C18 C17 1.362(14) . ?
C65 C66 1.508(12) . ?
C65 C67 1.551(14) . ?
C65 C68 1.588(12) . ?
C111 C116 1.361(13) . ?
C111 C112 1.397(12) . ?
C41 C42 1.368(10) . ?
C27 C32 1.415(10) . ?
C74 C75 1.362(12) . ?
C32 C31 1.412(11) . ?
C16 C17 1.418(12) . ?
C58 C53 1.403(13) . ?
C58 C57 1.401(14) . ?
C101 C102 1.345(12) . ?
C104 C103 1.392(11) . ?
C104 C105 1.468(12) . ?
C43 C44 1.379(13) . ?
C43 C42 1.393(11) . ?
C69 C71 1.472(17) . ?
C69 C72 1.491(16) . ?
C69 C70 1.513(13) . ?
C69 C63 1.526(11) . ?
C54 C55 1.360(15) . ?
C54 C53 1.373(12) . ?
C31 C37 1.563(11) . ?
C11 C12 1.434(18) . ?
C11 C13 1.524(18) . ?
C11 C14 1.555(17) . ?
C95 C97 1.535(13) . ?
C95 C96 1.551(13) . ?
C95 C98 1.583(16) . ?
C37 C40 1.500(15) . ?
C37 C39 1.519(15) . ?
C37 C38 1.516(13) . ?
C102 C103 1.379(11) . ?
C113 C112 1.298(15) . ?
C113 C114 1.359(17) . ?
C50 C51 1.33(2) . ?
C50 C49 1.33(2) . ?
C79 C84 1.375(15) . ?
C79 C80 1.382(15) . ?
C79 C78 1.516(13) . ?
C78 C77 1.379(12) . ?
C105 C106 1.391(12) . ?
C105 C110 1.404(13) . ?
C21 C26 1.351(13) . ?
C21 C22 1.398(14) . ?
C25 C24 1.25(2) . ?
C25 C26 1.414(15) . ?
C52 C51 1.376(17) . ?
C48 C49 1.414(14) . ?
C56 C55 1.380(16) . ?
C56 C57 1.407(16) . ?
C75 C76 1.418(15) . ?
C116 C115 1.364(15) . ?
C106 C107 1.353(17) . ?
C110 C109 1.386(15) . ?
C22 C23 1.431(17) . ?
C115 C114 1.379(16) . ?
C84 C83 1.397(17) . ?
C23 C24 1.43(2) . ?
C107 C108 1.38(2) . ?
C109 C108 1.42(2) . ?
C76 C77 1.292(14) . ?
C82 C81 1.25(2) . ?
C82 C83 1.51(2) . ?
C81 C80 1.411(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C111 Se2 Co2 103.6(3) . . ?
C53 Se1 Co1 103.3(2) . . ?
N1 Co1 N2 162.5(3) . . ?
N1 Co1 O1 84.0(2) . . ?
N2 Co1 O1 93.6(2) . . ?
N1 Co1 O2 93.2(2) . . ?
N2 Co1 O2 83.8(2) . . ?
O1 Co1 O2 162.5(2) . . ?
N1 Co1 Se1 96.93(18) . . ?
N2 Co1 Se1 100.55(18) . . ?
O1 Co1 Se1 99.33(16) . . ?
O2 Co1 Se1 98.20(16) . . ?
O3 Co2 O4 163.5(2) . . ?
O3 Co2 N4 93.2(2) . . ?
O4 Co2 N4 84.7(2) . . ?
O3 Co2 N3 83.4(2) . . ?
O4 Co2 N3 94.2(2) . . ?
N4 Co2 N3 163.8(3) . . ?
O3 Co2 Se2 98.88(16) . . ?
O4 Co2 Se2 97.56(16) . . ?
N4 Co2 Se2 100.00(18) . . ?
N3 Co2 Se2 96.2(2) . . ?
C60 O3 Co2 115.6(4) . . ?
C86 O4 Co2 113.9(4) . . ?
C1 N1 C15 119.5(6) . . ?
C1 N1 Co1 114.3(4) . . ?
C15 N1 Co1 126.0(5) . . ?
C28 O2 Co1 113.5(4) . . ?
C85 N4 C99 119.7(6) . . ?
C85 N4 Co2 114.6(4) . . ?
C99 N4 Co2 125.6(4) . . ?
C27 N2 C41 121.4(6) . . ?
C27 N2 Co1 114.1(4) . . ?
C41 N2 Co1 124.5(4) . . ?
C2 O1 Co1 115.0(4) . . ?
C59 N3 C73 121.4(6) . . ?
C59 N3 Co2 114.3(5) . . ?
C73 N3 Co2 124.0(5) . . ?
N4 C85 C90 130.0(6) . . ?
N4 C85 C86 110.1(6) . . ?
C90 C85 C86 119.9(6) . . ?
O4 C86 C87 123.9(6) . . ?
O4 C86 C85 116.1(6) . . ?
C87 C86 C85 119.9(6) . . ?
C78 C73 C74 119.5(7) . . ?
C78 C73 N3 121.4(7) . . ?
C74 C73 N3 119.1(7) . . ?
C90 C89 C88 119.0(7) . . ?
C90 C89 C95 122.6(7) . . ?
C88 C89 C95 118.3(7) . . ?
C62 C61 C60 114.5(6) . . ?
C62 C61 C65 123.7(7) . . ?
C60 C61 C65 121.9(6) . . ?
C4 C3 C2 116.6(7) . . ?
C4 C3 C7 123.2(8) . . ?
C2 C3 C7 120.1(7) . . ?
C61 C62 C63 125.7(7) . . ?
O3 C60 C61 124.0(6) . . ?
O3 C60 C59 114.1(6) . . ?
C61 C60 C59 121.8(6) . . ?
C88 C87 C86 115.6(7) . . ?
C88 C87 C91 122.8(6) . . ?
C86 C87 C91 121.6(6) . . ?
N4 C99 C104 123.7(7) . . ?
N4 C99 C100 117.8(6) . . ?
C104 C99 C100 118.5(7) . . ?
C89 C90 C85 120.2(7) . . ?
O1 C2 C3 124.3(6) . . ?
O1 C2 C1 114.9(6) . . ?
C3 C2 C1 120.6(6) . . ?
N3 C59 C64 127.4(6) . . ?
N3 C59 C60 112.2(6) . . ?
C64 C59 C60 120.3(6) . . ?
C15 C20 C19 118.4(7) . . ?
C15 C20 C21 123.0(6) . . ?
C19 C20 C21 118.6(7) . . ?
C16 C15 C20 120.5(7) . . ?
C16 C15 N1 118.5(7) . . ?
C20 C15 N1 120.9(6) . . ?
C29 C30 C31 126.0(7) . . ?
C41 C46 C45 117.1(7) . . ?
C41 C46 C47 124.1(6) . . ?
C45 C46 C47 118.9(7) . . ?
C5 C6 C1 119.2(6) . . ?
C48 C47 C52 118.3(9) . . ?
C48 C47 C46 120.8(8) . . ?
C52 C47 C46 120.8(8) . . ?
C30 C29 C28 115.3(6) . . ?
C30 C29 C33 125.7(6) . . ?
C28 C29 C33 119.0(6) . . ?
C8 C7 C3 110.4(7) . . ?
C8 C7 C10 107.8(7) . . ?
C3 C7 C10 110.4(7) . . ?
C8 C7 C9 111.4(7) . . ?
C3 C7 C9 108.7(6) . . ?
C10 C7 C9 108.0(7) . . ?
C63 C64 C59 119.4(7) . . ?
C35 C33 C36 109.1(7) . . ?
C35 C33 C29 111.5(6) . . ?
C36 C33 C29 110.1(6) . . ?
C35 C33 C34 111.1(7) . . ?
C36 C33 C34 106.8(7) . . ?
C29 C33 C34 108.1(6) . . ?
O2 C28 C27 115.8(6) . . ?
O2 C28 C29 124.1(6) . . ?
C27 C28 C29 120.1(6) . . ?
C18 C19 C20 121.1(8) . . ?
C6 C5 C4 119.4(7) . . ?
C6 C5 C11 121.8(7) . . ?
C4 C5 C11 118.8(7) . . ?
C92 C91 C93 107.6(7) . . ?
C92 C91 C87 112.7(7) . . ?
C93 C91 C87 110.9(7) . . ?
C92 C91 C94 107.4(7) . . ?
C93 C91 C94 109.7(7) . . ?
C87 C91 C94 108.3(6) . . ?
C46 C45 C44 123.2(8) . . ?
N1 C1 C2 111.4(6) . . ?
N1 C1 C6 128.0(6) . . ?
C2 C1 C6 120.6(6) . . ?
C101 C100 C99 120.3(7) . . ?
C17 C18 C19 120.0(8) . . ?
C66 C65 C61 113.2(7) . . ?
C66 C65 C67 107.5(8) . . ?
C61 C65 C67 108.3(7) . . ?
C66 C65 C68 107.4(7) . . ?
C61 C65 C68 110.0(7) . . ?
C67 C65 C68 110.4(8) . . ?
C116 C111 C112 116.1(10) . . ?
C116 C111 Se2 120.8(7) . . ?
C112 C111 Se2 123.2(8) . . ?
C42 C41 C46 122.3(7) . . ?
C42 C41 N2 116.4(6) . . ?
C46 C41 N2 121.2(6) . . ?
N2 C27 C32 125.9(6) . . ?
N2 C27 C28 112.2(6) . . ?
C32 C27 C28 121.8(7) . . ?
C75 C74 C73 122.1(9) . . ?
C31 C32 C27 117.5(7) . . ?
C15 C16 C17 120.1(9) . . ?
C53 C58 C57 119.4(9) . . ?
C102 C101 C100 120.7(7) . . ?
C103 C104 C99 118.3(8) . . ?
C103 C104 C105 119.9(7) . . ?
C99 C104 C105 121.8(7) . . ?
C44 C43 C42 120.0(9) . . ?
C71 C69 C72 109.1(12) . . ?
C71 C69 C70 111.7(11) . . ?
C72 C69 C70 105.3(10) . . ?
C71 C69 C63 110.4(9) . . ?
C72 C69 C63 110.2(9) . . ?
C70 C69 C63 110.0(8) . . ?
C87 C88 C89 125.1(7) . . ?
C55 C54 C53 119.1(10) . . ?
C32 C31 C30 119.2(7) . . ?
C32 C31 C37 121.6(7) . . ?
C30 C31 C37 119.1(7) . . ?
C12 C11 C13 101.2(17) . . ?
C12 C11 C5 112.6(9) . . ?
C13 C11 C5 107.5(9) . . ?
C12 C11 C14 122.9(15) . . ?
C13 C11 C14 99.5(15) . . ?
C5 C11 C14 110.6(8) . . ?
C89 C95 C97 109.3(7) . . ?
C89 C95 C96 110.3(7) . . ?
C97 C95 C96 109.9(10) . . ?
C89 C95 C98 108.6(8) . . ?
C97 C95 C98 106.7(9) . . ?
C96 C95 C98 112.0(9) . . ?
C45 C44 C43 118.2(8) . . ?
C40 C37 C39 103.5(10) . . ?
C40 C37 C38 111.1(10) . . ?
C39 C37 C38 109.5(9) . . ?
C40 C37 C31 113.2(8) . . ?
C39 C37 C31 109.8(8) . . ?
C38 C37 C31 109.6(7) . . ?
C41 C42 C43 119.2(8) . . ?
C64 C63 C62 118.2(7) . . ?
C64 C63 C69 124.3(7) . . ?
C62 C63 C69 117.5(7) . . ?
C101 C102 C103 120.7(7) . . ?
C112 C113 C114 117.3(12) . . ?
C51 C50 C49 120.7(13) . . ?
C84 C79 C80 119.0(11) . . ?
C84 C79 C78 122.0(10) . . ?
C80 C79 C78 119.0(10) . . ?
C73 C78 C77 117.5(9) . . ?
C73 C78 C79 121.9(8) . . ?
C77 C78 C79 120.6(8) . . ?
C54 C53 C58 120.2(9) . . ?
C54 C53 Se1 120.6(7) . . ?
C58 C53 Se1 119.2(7) . . ?
C3 C4 C5 123.6(7) . . ?
C106 C105 C110 117.8(9) . . ?
C106 C105 C104 119.9(9) . . ?
C110 C105 C104 122.2(8) . . ?
C26 C21 C22 119.0(10) . . ?
C26 C21 C20 121.5(8) . . ?
C22 C21 C20 119.5(9) . . ?
C24 C25 C26 121.3(14) . . ?
C18 C17 C16 119.8(9) . . ?
C102 C103 C104 121.5(8) . . ?
C51 C52 C47 119.7(12) . . ?
C47 C48 C49 118.2(11) . . ?
C55 C56 C57 117.4(10) . . ?
C58 C57 C56 119.7(11) . . ?
C74 C75 C76 116.4(9) . . ?
C111 C116 C115 120.2(10) . . ?
C113 C112 C111 125.6(12) . . ?
C107 C106 C105 122.9(13) . . ?
C109 C110 C105 120.6(11) . . ?
C21 C22 C23 117.6(12) . . ?
C116 C115 C114 119.9(12) . . ?
C21 C26 C25 121.8(11) . . ?
C50 C49 C48 121.7(13) . . ?
C79 C84 C83 123.3(14) . . ?
C24 C23 C22 119.2(13) . . ?
C106 C107 C108 119.4(13) . . ?
C50 C51 C52 121.3(14) . . ?
C110 C109 C108 118.8(13) . . ?
C77 C76 C75 120.5(8) . . ?
C25 C24 C23 120.2(13) . . ?
C81 C82 C83 122.9(14) . . ?
C113 C114 C115 120.8(12) . . ?
C82 C81 C80 120.9(15) . . ?
C76 C77 C78 123.7(10) . . ?
C54 C55 C56 123.7(10) . . ?
C79 C80 C81 120.0(13) . . ?
C84 C83 C82 113.0(13) . . ?
C107 C108 C109 120.2(12) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_cm_27
_database_code_depnum_ccdc_archive 'CCDC 1454093'
_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        unk
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H54 Co N2 O2'
_chemical_formula_sum            'C42 H54 Co N2 O2'
_chemical_compound_source        synthesis
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue

_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         677.80

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   5.9742(3)
_cell_length_b                   12.7038(11)
_cell_length_c                   13.2139(7)
_cell_angle_alpha                73.037(7)
_cell_angle_beta                 85.630(4)
_cell_angle_gamma                83.989(7)
_cell_volume                     952.87(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2437
_cell_measurement_theta_min      3.1778
_cell_measurement_theta_max      28.6320
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             363
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5964
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3319
_reflns_number_gt                2454
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0731P)²+1.7203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3319
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2096
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
C8 C 0.5633(6) 0.6807(3) 0.5925(3) 0.0867(18) Uani 1 1 d G . .
C7 C 0.7545(7) 0.6189(2) 0.6387(3) 0.0693(16) Uani 1 1 d G . .
C12 C 0.8805(7) 0.6597(3) 0.7009(3) 0.091(2) Uani 1 1 d G . .
C11 C 0.8152(8) 0.7622(3) 0.7168(3) 0.106(3) Uani 1 1 d G . .
H11 H 0.8994 0.7894 0.7584 0.128 Uiso 1 1 calc R . .
C10 C 0.6239(8) 0.8239(2) 0.6706(4) 0.101(2) Uani 1 1 d G . .
H10 H 0.5802 0.8924 0.6813 0.121 Uiso 1 1 calc R . .
C9 C 0.4980(6) 0.7831(3) 0.6085(4) 0.103(2) Uani 1 1 d G . .
H9 H 0.3700 0.8244 0.5776 0.123 Uiso 1 1 calc R . .
Co1 Co 1.0000 0.5000 0.5000 0.0815(5) Uani 1 2 d S . .
O1 O 1.0278(7) 0.3528(2) 0.5713(2) 0.0713(11) Uani 1 1 d . . .
N1 N 0.8311(9) 0.5164(3) 0.6170(3) 0.0746(14) Uani 1 1 d . . .
C6 C 0.6733(9) 0.4049(3) 0.7886(3) 0.0596(12) Uani 1 1 d . . .
H6 H 0.5975 0.4656 0.8058 0.071 Uiso 1 1 calc R . .
C4 C 0.7816(7) 0.2112(3) 0.8278(3) 0.0491(10) Uani 1 1 d . . .
H4 H 0.7731 0.1409 0.8747 0.059 Uiso 1 1 calc R . .
C5 C 0.6598(7) 0.3008(3) 0.8563(3) 0.0492(10) Uani 1 1 d . . .
C2 C 0.9178(9) 0.3279(3) 0.6648(3) 0.0564(12) Uani 1 1 d . . .
C3 C 0.9127(7) 0.2208(3) 0.7349(3) 0.0467(10) Uani 1 1 d . . .
C14 C 1.0473(8) 0.1226(3) 0.7081(3) 0.0543(11) Uani 1 1 d . . .
C1 C 0.8016(9) 0.4190(3) 0.6938(3) 0.0581(12) Uani 1 1 d . . .
C17 C 1.0138(11) 0.0144(4) 0.7952(4) 0.0837(18) Uani 1 1 d . . .
H17A H 1.0653 0.0192 0.8606 0.126 Uiso 1 1 calc R . .
H17B H 1.0984 -0.0458 0.7756 0.126 Uiso 1 1 calc R . .
H17C H 0.8568 0.0020 0.8038 0.126 Uiso 1 1 calc R . .
C18 C 0.5238(8) 0.2817(4) 0.9624(3) 0.0574(12) Uani 1 1 d . . .
C16 C 0.9724(10) 0.1094(4) 0.6052(4) 0.0737(15) Uani 1 1 d . . .
H27C H 0.8140 0.1005 0.6115 0.111 Uiso 1 1 calc R . .
H25C H 1.0541 0.0456 0.5911 0.111 Uiso 1 1 calc R . .
H23C H 1.0022 0.1739 0.5480 0.111 Uiso 1 1 calc R . .
C19 C 0.4388(16) 0.1686(6) 1.0007(6) 0.140(4) Uani 1 1 d . . .
H19A H 0.3454 0.1630 1.0642 0.211 Uiso 1 1 calc R . .
H19B H 0.5643 0.1136 1.0153 0.211 Uiso 1 1 calc R . .
H19C H 0.3524 0.1571 0.9471 0.211 Uiso 1 1 calc R . .
C15 C 1.2997(9) 0.1411(5) 0.6972(5) 0.0817(16) Uani 1 1 d . . .
H15A H 1.3240 0.2084 0.6428 0.122 Uiso 1 1 calc R . .
H15B H 1.3847 0.0803 0.6788 0.122 Uiso 1 1 calc R . .
H15C H 1.3477 0.1460 0.7633 0.122 Uiso 1 1 calc R . .
C21 C 0.6777(13) 0.2939(8) 1.0431(5) 0.136(3) Uani 1 1 d . . .
H21A H 0.7297 0.3665 1.0207 0.204 Uiso 1 1 calc R . .
H21B H 0.8046 0.2397 1.0496 0.204 Uiso 1 1 calc R . .
H21C H 0.5968 0.2833 1.1105 0.204 Uiso 1 1 calc R . .
C20 C 0.3233(13) 0.3640(7) 0.9554(6) 0.136(4) Uani 1 1 d . . .
H20A H 0.2378 0.3652 0.8963 0.204 Uiso 1 1 calc R . .
H20B H 0.3726 0.4360 0.9457 0.204 Uiso 1 1 calc R . .
H20C H 0.2307 0.3438 1.0195 0.204 Uiso 1 1 calc R . .
C13 C 1.0373(18) 0.5933(10) 0.7565(9) 0.075(3) Uani 0.50 1 d P . .
H13A H 0.9709 0.5310 0.8046 0.113 Uiso 0.50 1 calc PR . .
H13B H 1.1088 0.6320 0.7959 0.113 Uiso 0.50 1 calc PR . .
H13C H 1.1473 0.5683 0.7099 0.113 Uiso 0.50 1 calc PR . .
C22 C 0.4509(19) 0.6280(10) 0.5484(10) 0.082(3) Uani 0.50 1 d P . .
H22B H 0.5318 0.6198 0.4852 0.124 Uiso 0.50 1 calc PR . .
H22A H 0.3071 0.6680 0.5306 0.124 Uiso 0.50 1 calc PR . .
H22C H 0.4289 0.5563 0.5962 0.124 Uiso 0.50 1 calc PR . .


_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
C8 C22 1.273(12) . ?
C8 C7 1.3900 . ?
C8 C9 1.3900 . ?
C7 C12 1.3900 . ?
C7 N1 1.437(4) . ?
C12 C13 1.306(10) . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
Co1 O1 1.829(3) 2_766 ?
Co1 O1 1.829(3) . ?
Co1 N1 1.832(3) . ?
Co1 N1 1.832(3) 2_766 ?
O1 C2 1.323(5) . ?
N1 C1 1.370(5) . ?
C6 C5 1.370(6) . ?
C6 C1 1.393(6) . ?
C4 C3 1.386(5) . ?
C4 C5 1.415(6) . ?
C5 C18 1.534(5) . ?
C2 C3 1.407(5) . ?
C2 C1 1.420(6) . ?
C3 C14 1.527(6) . ?
C14 C16 1.523(7) . ?
C14 C17 1.534(6) . ?
C14 C15 1.540(7) . ?
C18 C20 1.496(8) . ?
C18 C19 1.506(7) . ?
C18 C21 1.511(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 C8 C7 113.0(6) . . ?
C22 C8 C9 126.5(6) . . ?
C7 C8 C9 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 N1 120.2(3) . . ?
C12 C7 N1 119.7(3) . . ?
C13 C12 C7 118.5(6) . . ?
C13 C12 C11 120.6(6) . . ?
C7 C12 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C9 C8 120.0 . . ?
O1 Co1 O1 180.000(1) 2_766 . ?
O1 Co1 N1 94.47(14) 2_766 . ?
O1 Co1 N1 85.53(14) . . ?
O1 Co1 N1 85.53(14) 2_766 2_766 ?
O1 Co1 N1 94.47(14) . 2_766 ?
N1 Co1 N1 180.000(1) . 2_766 ?
C2 O1 Co1 113.8(3) . . ?
C1 N1 C7 119.2(3) . . ?
C1 N1 Co1 114.0(3) . . ?
C7 N1 Co1 126.3(3) . . ?
C5 C6 C1 119.4(4) . . ?
C3 C4 C5 124.6(4) . . ?
C6 C5 C4 118.3(4) . . ?
C6 C5 C18 121.1(4) . . ?
C4 C5 C18 120.5(4) . . ?
O1 C2 C3 124.9(4) . . ?
O1 C2 C1 115.4(4) . . ?
C3 C2 C1 119.8(4) . . ?
C4 C3 C2 116.2(4) . . ?
C4 C3 C14 123.2(4) . . ?
C2 C3 C14 120.7(4) . . ?
C16 C14 C3 110.5(4) . . ?
C16 C14 C17 107.6(4) . . ?
C3 C14 C17 111.5(4) . . ?
C16 C14 C15 109.8(4) . . ?
C3 C14 C15 109.2(4) . . ?
C17 C14 C15 108.3(4) . . ?
N1 C1 C6 127.0(4) . . ?
N1 C1 C2 111.3(4) . . ?
C6 C1 C2 121.7(4) . . ?
C20 C18 C19 107.2(6) . . ?
C20 C18 C21 109.1(6) . . ?
C19 C18 C21 108.6(6) . . ?
C20 C18 C5 111.5(4) . . ?
C19 C18 C5 112.8(4) . . ?
C21 C18 C5 107.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_exp_2693
_database_code_depnum_ccdc_archive 'CCDC 1547979'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Unknown
_chemical_name_common            ?
_chemical_formula_moiety         'C52 H58 Cl Co N2 O2, C2 H3 N'
_chemical_formula_sum            'C54 H61 Cl Co N3 O2'
_exptl_crystal_recrystallization_method 
'Dichloromethane and acetonitrile solvent mixture'
_chemical_melting_point          ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Blue

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         878.44

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   12.6286(6)
_cell_length_b                   14.1944(5)
_cell_length_c                   15.1025(5)
_cell_angle_alpha                79.358(3)
_cell_angle_beta                 78.791(3)
_cell_angle_gamma                68.866(4)
_cell_volume                     2457.45(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18632
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      25.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16868
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8628
_reflns_number_gt                6969
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0676P)²+2.0838P] 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         8628
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.66503(3) 0.18182(3) 0.25897(3) 0.03608(14) Uani 1 1 d . . .
O2 O 0.50936(16) 0.24591(14) 0.29775(14) 0.0419(5) Uani 1 1 d . . .
O1 O 0.81191(15) 0.12915(14) 0.19780(13) 0.0383(4) Uani 1 1 d . . .
N1 N 0.65245(18) 0.05815(17) 0.24458(16) 0.0361(5) Uani 1 1 d . . .
N2 N 0.67145(19) 0.31287(17) 0.24668(15) 0.0359(5) Uani 1 1 d . . .
C32 C 0.5599(3) 0.4818(2) 0.29513(19) 0.0401(6) Uani 1 1 d . . .
H32 H 0.6189 0.5085 0.2749 0.048 Uiso 1 1 calc R . .
C6 C 0.7802(3) -0.1178(2) 0.2222(2) 0.0417(7) Uani 1 1 d . . .
H6 H 0.7219 -0.1458 0.2374 0.050 Uiso 1 1 calc R . .
C27 C 0.5760(2) 0.3806(2) 0.28337(18) 0.0348(6) Uani 1 1 d . . .
C33 C 0.2798(2) 0.3550(2) 0.3931(2) 0.0479(7) Uani 1 1 d . . .
C15 C 0.5554(2) 0.0258(2) 0.28260(19) 0.0361(6) Uani 1 1 d . . .
C31 C 0.4573(3) 0.5395(2) 0.33626(19) 0.0414(7) Uani 1 1 d . . .
C1 C 0.7545(2) -0.0120(2) 0.22178(19) 0.0363(6) Uani 1 1 d . . .
C5 C 0.8912(3) -0.1785(2) 0.2002(2) 0.0432(7) Uani 1 1 d . . .
C2 C 0.8441(2) 0.0316(2) 0.19594(18) 0.0352(6) Uani 1 1 d . . .
C29 C 0.3766(2) 0.3987(2) 0.35718(19) 0.0388(6) Uani 1 1 d . . .
C28 C 0.4845(2) 0.3387(2) 0.31265(18) 0.0367(6) Uani 1 1 d . . .
C30 C 0.3674(3) 0.4955(2) 0.3665(2) 0.0437(7) Uani 1 1 d . . .
H30 H 0.2978 0.5363 0.3944 0.052 Uiso 1 1 calc R . .
C41 C 0.7750(2) 0.3382(2) 0.2223(2) 0.0390(6) Uani 1 1 d . . .
C16 C 0.5552(3) -0.0253(2) 0.3700(2) 0.0426(7) Uani 1 1 d . . .
H16 H 0.6185 -0.0408 0.3997 0.051 Uiso 1 1 calc R . .
C4 C 0.9780(3) -0.1322(2) 0.1762(2) 0.0485(8) Uani 1 1 d . . .
H4 H 1.0530 -0.1747 0.1616 0.058 Uiso 1 1 calc R . .
C37 C 0.4327(3) 0.6487(2) 0.3534(2) 0.0515(8) Uani 1 1 d . . .
C21 C 0.4532(3) 0.1024(3) 0.1418(2) 0.0503(8) Uani 1 1 d . . .
C20 C 0.4617(2) 0.0496(2) 0.2359(2) 0.0416(7) Uani 1 1 d . . .
C36 C 0.1745(3) 0.4304(3) 0.4419(3) 0.0775(12) Uani 1 1 d . . .
H36A H 0.1952 0.4474 0.4932 0.116 Uiso 1 1 calc R . .
H36B H 0.1158 0.4001 0.4623 0.116 Uiso 1 1 calc R . .
H36C H 0.1464 0.4910 0.4007 0.116 Uiso 1 1 calc R . .
C51 C 0.6476(4) 0.3545(4) -0.0435(3) 0.0843(13) Uani 1 1 d . . .
H51 H 0.6263 0.3053 -0.0613 0.101 Uiso 1 1 calc R . .
C46 C 0.8072(3) 0.3790(2) 0.1339(2) 0.0437(7) Uani 1 1 d . . .
C3 C 0.9601(2) -0.0305(2) 0.1728(2) 0.0432(7) Uani 1 1 d . . .
C11 C 0.9242(3) -0.2939(2) 0.2026(2) 0.0518(8) Uani 1 1 d . . .
C47 C 0.7379(3) 0.4026(3) 0.0587(2) 0.0509(8) Uani 1 1 d . . .
C17 C 0.4631(3) -0.0537(2) 0.4139(2) 0.0503(8) Uani 1 1 d . . .
H17 H 0.4639 -0.0877 0.4728 0.060 Uiso 1 1 calc R . .
C18 C 0.3699(3) -0.0310(3) 0.3695(2) 0.0546(8) Uani 1 1 d . . .
H18 H 0.3065 -0.0488 0.3985 0.066 Uiso 1 1 calc R . .
C52 C 0.7062(3) 0.3308(3) 0.0308(2) 0.0602(9) Uani 1 1 d . . .
H52 H 0.7244 0.2654 0.0622 0.072 Uiso 1 1 calc R . .
C10 C 1.1717(3) -0.0624(4) 0.1218(4) 0.110(2) Uani 1 1 d . . .
H10A H 1.2302 -0.0317 0.1118 0.164 Uiso 1 1 calc R . .
H10B H 1.1694 -0.0854 0.0666 0.164 Uiso 1 1 calc R . .
H10C H 1.1886 -0.1192 0.1687 0.164 Uiso 1 1 calc R . .
C7 C 1.0548(3) 0.0165(3) 0.1512(3) 0.0617(10) Uani 1 1 d . . .
C35 C 0.2447(3) 0.3269(3) 0.3126(3) 0.0756(12) Uani 1 1 d . . .
H35A H 0.2136 0.3874 0.2722 0.113 Uiso 1 1 calc R . .
H35B H 0.1878 0.2948 0.3347 0.113 Uiso 1 1 calc R . .
H35C H 0.3106 0.2809 0.2806 0.113 Uiso 1 1 calc R . .
C22 C 0.3482(3) 0.1721(3) 0.1214(3) 0.0630(9) Uani 1 1 d . . .
H22 H 0.2871 0.1882 0.1681 0.076 Uiso 1 1 calc R . .
C48 C 0.7102(4) 0.4991(3) 0.0094(3) 0.0739(11) Uani 1 1 d . . .
H48 H 0.7316 0.5486 0.0264 0.089 Uiso 1 1 calc R . .
C34 C 0.3222(3) 0.2590(3) 0.4601(3) 0.0695(10) Uani 1 1 d . . .
H34A H 0.3850 0.2089 0.4295 0.104 Uiso 1 1 calc R . .
H34B H 0.2610 0.2324 0.4836 0.104 Uiso 1 1 calc R . .
H34C H 0.3474 0.2757 0.5094 0.104 Uiso 1 1 calc R . .
C19 C 0.3710(3) 0.0181(3) 0.2825(2) 0.0535(8) Uani 1 1 d . . .
H19 H 0.3082 0.0310 0.2529 0.064 Uiso 1 1 calc R . .
C38 C 0.4002(4) 0.6561(3) 0.4547(3) 0.0838(13) Uani 1 1 d . . .
H38A H 0.3332 0.6371 0.4766 0.126 Uiso 1 1 calc R . .
H38B H 0.3845 0.7248 0.4653 0.126 Uiso 1 1 calc R . .
H38C H 0.4625 0.6111 0.4861 0.126 Uiso 1 1 calc R . .
C9 C 1.0305(4) 0.1041(3) 0.0733(3) 0.0803(13) Uani 1 1 d . . .
H9A H 0.9658 0.1602 0.0938 0.120 Uiso 1 1 calc R . .
H9B H 1.0141 0.0816 0.0230 0.120 Uiso 1 1 calc R . .
H9C H 1.0964 0.1253 0.0544 0.120 Uiso 1 1 calc R . .
C8 C 1.0615(4) 0.0571(4) 0.2365(4) 0.0924(15) Uani 1 1 d . . .
H8A H 0.9864 0.0995 0.2598 0.139 Uiso 1 1 calc R . .
H8B H 1.1121 0.0962 0.2213 0.139 Uiso 1 1 calc R . .
H8C H 1.0901 0.0010 0.2819 0.139 Uiso 1 1 calc R . .
C44 C 0.9764(3) 0.3819(3) 0.1856(3) 0.0667(10) Uani 1 1 d . . .
H44 H 1.0450 0.3953 0.1726 0.080 Uiso 1 1 calc R . .
C45 C 0.9099(3) 0.3999(3) 0.1182(3) 0.0586(9) Uani 1 1 d . . .
H45 H 0.9340 0.4268 0.0601 0.070 Uiso 1 1 calc R . .
C23 C 0.3321(4) 0.2177(4) 0.0342(3) 0.0828(13) Uani 1 1 d . . .
H23 H 0.2609 0.2636 0.0221 0.099 Uiso 1 1 calc R . .
C50 C 0.6209(5) 0.4504(4) -0.0907(3) 0.0940(15) Uani 1 1 d . . .
H50 H 0.5820 0.4663 -0.1407 0.113 Uiso 1 1 calc R . .
C49 C 0.6518(5) 0.5228(4) -0.0640(3) 0.0960(16) Uani 1 1 d . . .
H49 H 0.6333 0.5881 -0.0956 0.115 Uiso 1 1 calc R . .
C42 C 0.8410(3) 0.3220(3) 0.2902(2) 0.0548(8) Uani 1 1 d . . .
H42 H 0.8175 0.2959 0.3488 0.066 Uiso 1 1 calc R . .
C26 C 0.5428(3) 0.0814(3) 0.0714(3) 0.0709(11) Uani 1 1 d . . .
H26 H 0.6145 0.0358 0.0828 0.085 Uiso 1 1 calc R . .
C24 C 0.4222(4) 0.1948(4) -0.0351(3) 0.0978(16) Uani 1 1 d . . .
H24 H 0.4119 0.2249 -0.0944 0.117 Uiso 1 1 calc R . .
C43 C 0.9412(3) 0.3441(3) 0.2720(3) 0.0695(11) Uani 1 1 d . . .
H43 H 0.9849 0.3333 0.3182 0.083 Uiso 1 1 calc R . .
C40 C 0.5385(4) 0.6816(3) 0.3202(4) 0.0968(16) Uani 1 1 d . . .
H40A H 0.5211 0.7499 0.3327 0.145 Uiso 1 1 calc R . .
H40B H 0.5596 0.6789 0.2559 0.145 Uiso 1 1 calc R . .
H40C H 0.6011 0.6366 0.3513 0.145 Uiso 1 1 calc R . .
C39 C 0.3349(4) 0.7201(3) 0.3025(3) 0.0911(15) Uani 1 1 d . . .
H39A H 0.2685 0.6998 0.3223 0.137 Uiso 1 1 calc R . .
H39B H 0.3575 0.7169 0.2384 0.137 Uiso 1 1 calc R . .
H39C H 0.3173 0.7885 0.3149 0.137 Uiso 1 1 calc R . .
C25 C 0.5263(4) 0.1281(5) -0.0169(3) 0.0972(16) Uani 1 1 d . . .
H25 H 0.5872 0.1136 -0.0638 0.117 Uiso 1 1 calc R . .
C13 C 0.9501(12) -0.3188(4) 0.1099(5) 0.282(8) Uani 1 1 d . . .
H13A H 0.9935 -0.2790 0.0729 0.422 Uiso 1 1 calc R . .
H13B H 0.8799 -0.3040 0.0861 0.422 Uiso 1 1 calc R . .
H13C H 0.9939 -0.3898 0.1096 0.422 Uiso 1 1 calc R . .
C53 C -0.0066(8) 0.2058(8) 0.5252(6) 0.139(3) Uani 1 1 d . . .
N4 N -0.0610(7) 0.2886(7) 0.5221(6) 0.196(3) Uani 1 1 d . . .
C54 C 0.0574(12) 0.1091(8) 0.5250(11) 0.342(10) Uani 1 1 d . . .
H54A H 0.0985 0.0980 0.4652 0.512 Uiso 1 1 calc R . .
H54B H 0.0093 0.0676 0.5420 0.512 Uiso 1 1 calc R . .
H54C H 0.1109 0.0912 0.5677 0.512 Uiso 1 1 calc R . .
C57 C 0.8335(8) -0.3320(4) 0.2479(9) 0.303(9) Uani 1 1 d . . .
H57A H 0.8471 -0.3973 0.2300 0.455 Uiso 1 1 calc R . .
H57B H 0.7614 -0.2854 0.2313 0.455 Uiso 1 1 calc R . .
H57C H 0.8315 -0.3386 0.3126 0.455 Uiso 1 1 calc R . .
C58 C 1.0239(9) -0.3480(4) 0.2433(10) 0.290(8) Uani 1 1 d . . .
H58A H 1.0054 -0.3896 0.2977 0.434 Uiso 1 1 calc R . .
H58B H 1.0542 -0.3009 0.2584 0.434 Uiso 1 1 calc R . .
H58C H 1.0800 -0.3906 0.2017 0.434 Uiso 1 1 calc R . .
Cl1 Cl 0.72306(8) 0.12784(7) 0.39805(5) 0.0570(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.8553(18) . ?
Co1 N2 1.865(2) . ?
Co1 O2 1.8694(19) . ?
Co1 N1 1.873(2) . ?
Co1 Cl1 2.2661(9) . ?
O2 C28 1.291(3) . ?
O1 C2 1.300(3) . ?
N1 C1 1.341(3) . ?
N1 C15 1.442(3) . ?
N2 C27 1.337(3) . ?
N2 C41 1.442(3) . ?
C32 C31 1.358(4) . ?
C32 C27 1.416(4) . ?
C6 C5 1.368(4) . ?
C6 C1 1.417(4) . ?
C27 C28 1.443(4) . ?
C33 C29 1.530(4) . ?
C33 C34 1.530(5) . ?
C33 C36 1.531(4) . ?
C33 C35 1.532(5) . ?
C15 C16 1.384(4) . ?
C15 C20 1.399(4) . ?
C31 C30 1.446(4) . ?
C31 C37 1.528(4) . ?
C1 C2 1.434(4) . ?
C5 C4 1.430(4) . ?
C5 C11 1.532(4) . ?
C2 C3 1.425(4) . ?
C29 C30 1.368(4) . ?
C29 C28 1.433(4) . ?
C41 C42 1.381(4) . ?
C41 C46 1.399(4) . ?
C16 C17 1.376(4) . ?
C4 C3 1.370(4) . ?
C37 C38 1.517(5) . ?
C37 C39 1.524(5) . ?
C37 C40 1.537(6) . ?
C21 C26 1.382(5) . ?
C21 C22 1.389(5) . ?
C21 C20 1.483(4) . ?
C20 C19 1.396(4) . ?
C51 C50 1.370(6) . ?
C51 C52 1.387(5) . ?
C46 C45 1.399(4) . ?
C46 C47 1.483(5) . ?
C3 C7 1.525(4) . ?
C11 C58 1.408(7) . ?
C11 C57 1.442(7) . ?
C11 C13 1.454(7) . ?
C47 C52 1.378(5) . ?
C47 C48 1.389(5) . ?
C17 C18 1.376(5) . ?
C18 C19 1.370(5) . ?
C10 C7 1.538(5) . ?
C7 C9 1.532(6) . ?
C7 C8 1.534(6) . ?
C22 C23 1.375(5) . ?
C48 C49 1.373(6) . ?
C44 C43 1.370(6) . ?
C44 C45 1.375(5) . ?
C23 C24 1.375(6) . ?
C50 C49 1.369(7) . ?
C42 C43 1.376(5) . ?
C26 C25 1.393(6) . ?
C24 C25 1.359(6) . ?
C53 N4 1.124(9) . ?
C53 C54 1.319(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N2 93.64(9) . . ?
O1 Co1 O2 168.71(9) . . ?
N2 Co1 O2 83.70(9) . . ?
O1 Co1 N1 83.94(9) . . ?
N2 Co1 N1 167.33(10) . . ?
O2 Co1 N1 96.25(9) . . ?
O1 Co1 Cl1 93.43(7) . . ?
N2 Co1 Cl1 97.23(7) . . ?
O2 Co1 Cl1 97.78(7) . . ?
N1 Co1 Cl1 95.32(7) . . ?
C28 O2 Co1 113.67(17) . . ?
C2 O1 Co1 112.84(17) . . ?
C1 N1 C15 119.2(2) . . ?
C1 N1 Co1 112.62(18) . . ?
C15 N1 Co1 124.89(17) . . ?
C27 N2 C41 119.2(2) . . ?
C27 N2 Co1 114.09(18) . . ?
C41 N2 Co1 124.95(18) . . ?
C31 C32 C27 119.3(3) . . ?
C5 C6 C1 119.7(3) . . ?
N2 C27 C32 127.2(3) . . ?
N2 C27 C28 111.7(2) . . ?
C32 C27 C28 121.1(3) . . ?
C29 C33 C34 109.5(3) . . ?
C29 C33 C36 112.4(3) . . ?
C34 C33 C36 108.3(3) . . ?
C29 C33 C35 108.6(3) . . ?
C34 C33 C35 109.1(3) . . ?
C36 C33 C35 108.8(3) . . ?
C16 C15 C20 120.8(3) . . ?
C16 C15 N1 117.2(2) . . ?
C20 C15 N1 121.9(3) . . ?
C32 C31 C30 118.8(3) . . ?
C32 C31 C37 123.0(3) . . ?
C30 C31 C37 118.2(3) . . ?
N1 C1 C6 128.0(3) . . ?
N1 C1 C2 111.9(2) . . ?
C6 C1 C2 120.1(2) . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 C11 121.8(3) . . ?
C4 C5 C11 119.8(3) . . ?
O1 C2 C3 123.5(3) . . ?
O1 C2 C1 115.4(2) . . ?
C3 C2 C1 121.0(3) . . ?
C30 C29 C28 115.8(3) . . ?
C30 C29 C33 123.0(3) . . ?
C28 C29 C33 121.2(2) . . ?
O2 C28 C29 124.8(3) . . ?
O2 C28 C27 115.3(2) . . ?
C29 C28 C27 119.8(2) . . ?
C29 C30 C31 125.2(3) . . ?
C42 C41 C46 121.0(3) . . ?
C42 C41 N2 117.3(3) . . ?
C46 C41 N2 121.7(3) . . ?
C17 C16 C15 121.3(3) . . ?
C3 C4 C5 125.5(3) . . ?
C38 C37 C39 110.1(3) . . ?
C38 C37 C31 109.6(3) . . ?
C39 C37 C31 109.2(3) . . ?
C38 C37 C40 108.1(3) . . ?
C39 C37 C40 108.7(4) . . ?
C31 C37 C40 111.2(3) . . ?
C26 C21 C22 117.7(3) . . ?
C26 C21 C20 123.2(3) . . ?
C22 C21 C20 118.9(3) . . ?
C19 C20 C15 116.0(3) . . ?
C19 C20 C21 118.5(3) . . ?
C15 C20 C21 125.5(3) . . ?
C50 C51 C52 120.0(4) . . ?
C41 C46 C45 116.6(3) . . ?
C41 C46 C47 123.8(3) . . ?
C45 C46 C47 119.6(3) . . ?
C4 C3 C2 115.3(3) . . ?
C4 C3 C7 124.6(3) . . ?
C2 C3 C7 120.0(3) . . ?
C58 C11 C57 109.0(7) . . ?
C58 C11 C13 106.3(8) . . ?
C57 C11 C13 106.9(7) . . ?
C58 C11 C5 112.2(4) . . ?
C57 C11 C5 113.1(3) . . ?
C13 C11 C5 109.1(3) . . ?
C52 C47 C48 117.7(3) . . ?
C52 C47 C46 122.9(3) . . ?
C48 C47 C46 119.2(3) . . ?
C16 C17 C18 119.1(3) . . ?
C19 C18 C17 119.6(3) . . ?
C47 C52 C51 121.0(4) . . ?
C3 C7 C9 110.9(3) . . ?
C3 C7 C8 108.8(3) . . ?
C9 C7 C8 109.3(4) . . ?
C3 C7 C10 111.3(3) . . ?
C9 C7 C10 107.5(4) . . ?
C8 C7 C10 109.1(4) . . ?
C23 C22 C21 121.8(4) . . ?
C49 C48 C47 121.4(4) . . ?
C18 C19 C20 123.3(3) . . ?
C43 C44 C45 119.7(3) . . ?
C44 C45 C46 122.3(3) . . ?
C22 C23 C24 119.5(4) . . ?
C49 C50 C51 119.8(4) . . ?
C50 C49 C48 120.1(4) . . ?
C43 C42 C41 120.6(3) . . ?
C21 C26 C25 120.2(4) . . ?
C25 C24 C23 119.9(4) . . ?
C44 C43 C42 119.8(4) . . ?
C24 C25 C26 120.8(4) . . ?
N4 C53 C54 177.6(12) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.053

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

data_gcp_528_co
_database_code_depnum_ccdc_archive 'CCDC 1547977'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Unknown
_chemical_name_common            ?
_chemical_formula_moiety         'C58 H63 Co N2 O2 S'
_chemical_formula_sum            'C58 H63 Co N2 O2 S'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 'Ether and acetonitrile'
_chemical_melting_point          ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Dark Blue'

_diffrn_ambient_temperature      293(2)

_chemical_formula_weight         911.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

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

_cell_length_a                   13.2465(3)
_cell_length_b                   16.1975(4)
_cell_length_c                   48.3989(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1863(17)
_cell_angle_gamma                90.00
_cell_volume                     10376.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    48525
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3872
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42074
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18243
_reflns_number_gt                14300
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0407P)²+7.5149P] 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         18243
_refine_ls_number_parameters     1177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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 0.44760(3) 0.23502(3) 0.309120(7) 0.03577(11) Uani 1 1 d . . .
Co2 Co 0.84265(3) 0.19641(3) 0.571332(8) 0.04344(12) Uani 1 1 d . . .
S1 S 0.42557(7) 0.36606(5) 0.292646(17) 0.0529(2) Uani 1 1 d . . .
S2 S 0.76120(7) 0.08590(6) 0.551998(19) 0.0596(2) Uani 1 1 d . . .
O1 O 0.58156(14) 0.21647(12) 0.30103(4) 0.0391(5) Uani 1 1 d . . .
O2 O 0.31463(14) 0.23252(13) 0.32083(4) 0.0388(5) Uani 1 1 d . . .
O3 O 0.94664(16) 0.14806(13) 0.59246(4) 0.0444(5) Uani 1 1 d . . .
O4 O 0.75054(16) 0.26469(14) 0.55264(4) 0.0486(5) Uani 1 1 d . . .
N1 N 0.42033(17) 0.17672(14) 0.27664(4) 0.0344(5) Uani 1 1 d . . .
N2 N 0.47953(18) 0.26164(16) 0.34559(5) 0.0405(6) Uani 1 1 d . . .
N4 N 0.75833(19) 0.21039(16) 0.60092(5) 0.0440(6) Uani 1 1 d . . .
N3 N 0.9417(2) 0.21188(16) 0.54570(5) 0.0446(6) Uani 1 1 d . . .
C2 C 0.5941(2) 0.18524(18) 0.27650(6) 0.0357(6) Uani 1 1 d . . .
C28 C 0.3055(2) 0.26164(18) 0.34577(5) 0.0369(7) Uani 1 1 d . . .
C29 C 0.2119(2) 0.27836(18) 0.35807(6) 0.0381(7) Uani 1 1 d . . .
C6 C 0.5054(2) 0.13099(19) 0.23456(6) 0.0390(7) Uani 1 1 d . . .
H6 H 0.4456 0.1172 0.2249 0.047 Uiso 1 1 calc R . .
C27 C 0.3984(2) 0.27803(19) 0.36077(6) 0.0386(7) Uani 1 1 d . . .
C15 C 0.3238(2) 0.1464(2) 0.26639(6) 0.0405(7) Uani 1 1 d . . .
C5 C 0.5959(2) 0.12032(19) 0.22258(6) 0.0403(7) Uani 1 1 d . . .
C86 C 0.6688(2) 0.27852(19) 0.56602(6) 0.0441(7) Uani 1 1 d . . .
C63 C 1.1955(2) 0.1199(2) 0.54511(6) 0.0465(8) Uani 1 1 d . . .
C41 C 0.5788(2) 0.2733(2) 0.35827(6) 0.0444(8) Uani 1 1 d . . .
C3 C 0.6895(2) 0.17018(19) 0.26489(6) 0.0404(7) Uani 1 1 d . . .
C99 C 0.7739(2) 0.1779(2) 0.62828(6) 0.0435(7) Uani 1 1 d . . .
C21 C 0.3861(3) -0.0014(2) 0.27102(7) 0.0489(8) Uani 1 1 d . . .
C16 C 0.3075(2) 0.0609(2) 0.26362(6) 0.0448(8) Uani 1 1 d . . .
C1 C 0.5028(2) 0.16302(18) 0.26166(6) 0.0359(6) Uani 1 1 d . . .
C85 C 0.6705(2) 0.24908(19) 0.59388(6) 0.0433(7) Uani 1 1 d . . .
C53 C 0.5089(3) 0.3766(2) 0.26548(6) 0.0481(8) Uani 1 1 d . . .
C60 C 1.0300(2) 0.13814(19) 0.57936(6) 0.0422(7) Uani 1 1 d . . .
C20 C 0.2486(2) 0.2027(2) 0.25921(6) 0.0497(8) Uani 1 1 d . . .
H20 H 0.2601 0.2590 0.2615 0.060 Uiso 1 1 calc R . .
C64 C 1.1142(2) 0.16403(19) 0.53531(6) 0.0461(8) Uani 1 1 d . . .
H64 H 1.1138 0.1871 0.5177 0.055 Uiso 1 1 calc R . .
C100 C 0.7804(3) 0.2290(2) 0.65177(6) 0.0476(8) Uani 1 1 d . . .
C73 C 0.9274(3) 0.2537(2) 0.51966(6) 0.0515(9) Uani 1 1 d . . .
C59 C 1.0303(2) 0.17429(19) 0.55225(6) 0.0423(7) Uani 1 1 d . . .
C30 C 0.2184(2) 0.3098(2) 0.38461(6) 0.0456(8) Uani 1 1 d . . .
H30 H 0.1583 0.3210 0.3932 0.055 Uiso 1 1 calc R . .
C7 C 0.7875(2) 0.1848(2) 0.28195(7) 0.0485(8) Uani 1 1 d . . .
C62 C 1.1951(2) 0.0881(2) 0.57261(6) 0.0471(8) Uani 1 1 d . . .
H62 H 1.2522 0.0595 0.5790 0.057 Uiso 1 1 calc R . .
C32 C 0.3992(2) 0.3102(2) 0.38782(6) 0.0476(8) Uani 1 1 d . . .
H32 H 0.4601 0.3204 0.3974 0.057 Uiso 1 1 calc R . .
C31 C 0.3102(3) 0.3264(2) 0.39975(6) 0.0466(8) Uani 1 1 d . . .
C65 C 1.1214(3) 0.0617(2) 0.61982(6) 0.0524(9) Uani 1 1 d . . .
C61 C 1.1174(2) 0.09610(19) 0.59033(6) 0.0435(7) Uani 1 1 d . . .
C33 C 0.1119(2) 0.2632(2) 0.34200(6) 0.0478(8) Uani 1 1 d . . .
C69 C 1.2873(3) 0.1004(2) 0.52790(7) 0.0529(9) Uani 1 1 d . . .
C4 C 0.6862(2) 0.1391(2) 0.23861(6) 0.0438(7) Uani 1 1 d . . .
H4 H 0.7476 0.1294 0.2305 0.053 Uiso 1 1 calc R . .
C88 C 0.5049(3) 0.3316(2) 0.57223(7) 0.0548(9) Uani 1 1 d . . .
H88 H 0.4485 0.3607 0.5656 0.066 Uiso 1 1 calc R . .
C9 C 0.7872(3) 0.1301(3) 0.30810(7) 0.0666(11) Uani 1 1 d . . .
H9A H 0.7323 0.1462 0.3193 0.100 Uiso 1 1 calc R . .
H9B H 0.8499 0.1368 0.3185 0.100 Uiso 1 1 calc R . .
H9C H 0.7791 0.0733 0.3028 0.100 Uiso 1 1 calc R . .
C111 C 0.8423(3) 0.0004(2) 0.55565(7) 0.0545(9) Uani 1 1 d . . .
C78 C 0.8639(3) 0.2176(3) 0.49976(7) 0.0639(10) Uani 1 1 d . . .
H78 H 0.8327 0.1676 0.5034 0.077 Uiso 1 1 calc R . .
C105 C 0.7685(3) 0.3202(2) 0.65085(7) 0.0558(9) Uani 1 1 d . . .
C42 C 0.6164(2) 0.2181(2) 0.37829(7) 0.0530(9) Uani 1 1 d . . .
C11 C 0.6031(3) 0.0887(2) 0.19288(6) 0.0517(9) Uani 1 1 d . . .
C10 C 0.8811(2) 0.1625(3) 0.26558(8) 0.0678(11) Uani 1 1 d . . .
H10A H 0.8788 0.1050 0.2608 0.102 Uiso 1 1 calc R . .
H10B H 0.9411 0.1735 0.2767 0.102 Uiso 1 1 calc R . .
H10C H 0.8817 0.1951 0.2490 0.102 Uiso 1 1 calc R . .
C87 C 0.5814(2) 0.3193(2) 0.55438(6) 0.0479(8) Uani 1 1 d . . .
C52 C 0.5412(3) 0.1299(3) 0.41449(9) 0.0800(13) Uani 1 1 d . . .
H52 H 0.5643 0.1677 0.4278 0.096 Uiso 1 1 calc R . .
C72 C 1.2821(3) 0.1446(3) 0.50018(7) 0.0748(12) Uani 1 1 d . . .
H72A H 1.2234 0.1263 0.4896 0.112 Uiso 1 1 calc R . .
H72B H 1.3416 0.1323 0.4903 0.112 Uiso 1 1 calc R . .
H72C H 1.2778 0.2031 0.5032 0.112 Uiso 1 1 calc R . .
C104 C 0.7830(3) 0.0933(2) 0.63095(7) 0.0550(9) Uani 1 1 d . . .
H104 H 0.7806 0.0603 0.6152 0.066 Uiso 1 1 calc R . .
C103 C 0.7957(3) 0.0574(2) 0.65669(8) 0.0664(10) Uani 1 1 d . . .
H103 H 0.8000 0.0002 0.6583 0.080 Uiso 1 1 calc R . .
C89 C 0.5049(3) 0.3032(2) 0.60023(7) 0.0558(9) Uani 1 1 d . . .
C101 C 0.7946(3) 0.1906(2) 0.67757(7) 0.0641(10) Uani 1 1 d . . .
H101 H 0.7992 0.2229 0.6935 0.077 Uiso 1 1 calc R . .
C91 C 0.5770(3) 0.3443(2) 0.52380(7) 0.0555(9) Uani 1 1 d . . .
C90 C 0.5865(2) 0.2613(2) 0.61069(6) 0.0510(8) Uani 1 1 d . . .
H90 H 0.5872 0.2407 0.6286 0.061 Uiso 1 1 calc R . .
C79 C 1.0366(3) 0.3744(2) 0.53601(9) 0.0688(11) Uani 1 1 d . . .
C92 C 0.6673(3) 0.3986(2) 0.51645(8) 0.0671(10) Uani 1 1 d . . .
H92A H 0.6591 0.4168 0.4976 0.101 Uiso 1 1 calc R . .
H92B H 0.7286 0.3673 0.5187 0.101 Uiso 1 1 calc R . .
H92C H 0.6707 0.4458 0.5285 0.101 Uiso 1 1 calc R . .
C74 C 0.9739(3) 0.3294(2) 0.51492(7) 0.0618(10) Uani 1 1 d . . .
C36 C 0.0202(3) 0.2846(3) 0.35919(8) 0.0746(12) Uani 1 1 d . . .
H36A H 0.0214 0.2512 0.3756 0.112 Uiso 1 1 calc R . .
H36B H -0.0408 0.2740 0.3485 0.112 Uiso 1 1 calc R . .
H36C H 0.0229 0.3418 0.3643 0.112 Uiso 1 1 calc R . .
C26 C 0.4102(3) -0.0618(2) 0.25190(8) 0.0657(10) Uani 1 1 d . . .
H26 H 0.3752 -0.0637 0.2349 0.079 Uiso 1 1 calc R . .
C47 C 0.5596(3) 0.1434(3) 0.38689(7) 0.0584(9) Uani 1 1 d . . .
C17 C 0.2131(3) 0.0361(3) 0.25283(7) 0.0592(10) Uani 1 1 d . . .
H17 H 0.2002 -0.0200 0.2504 0.071 Uiso 1 1 calc R . .
C116 C 0.9281(3) -0.0070(2) 0.54039(8) 0.0659(10) Uani 1 1 d . . .
H116 H 0.9455 0.0355 0.5286 0.079 Uiso 1 1 calc R . .
C37 C 0.3104(3) 0.3615(3) 0.42932(7) 0.0654(11) Uani 1 1 d . . .
C46 C 0.6331(3) 0.3424(2) 0.35102(7) 0.0610(10) Uani 1 1 d . . .
H46 H 0.6069 0.3787 0.3377 0.073 Uiso 1 1 calc R . .
C19 C 0.1561(3) 0.1746(3) 0.24863(7) 0.0657(11) Uani 1 1 d . . .
H19 H 0.1057 0.2122 0.2435 0.079 Uiso 1 1 calc R . .
C68 C 1.0983(3) 0.1312(3) 0.64005(7) 0.0831(14) Uani 1 1 d . . .
H68A H 1.1458 0.1753 0.6380 0.125 Uiso 1 1 calc R . .
H68B H 1.1034 0.1105 0.6586 0.125 Uiso 1 1 calc R . .
H68C H 1.0311 0.1514 0.6362 0.125 Uiso 1 1 calc R . .
C102 C 0.8020(3) 0.1060(3) 0.67990(8) 0.0713(12) Uani 1 1 d . . .
H102 H 0.8113 0.0818 0.6972 0.086 Uiso 1 1 calc R . .
C34 C 0.1046(3) 0.1717(2) 0.33407(8) 0.0653(10) Uani 1 1 d . . .
H34A H 0.1603 0.1573 0.3229 0.098 Uiso 1 1 calc R . .
H34B H 0.0423 0.1620 0.3238 0.098 Uiso 1 1 calc R . .
H34C H 0.1066 0.1386 0.3505 0.098 Uiso 1 1 calc R . .
C35 C 0.1079(3) 0.3179(2) 0.31600(7) 0.0613(10) Uani 1 1 d . . .
H35A H 0.1164 0.3747 0.3213 0.092 Uiso 1 1 calc R . .
H35B H 0.0438 0.3111 0.3064 0.092 Uiso 1 1 calc R . .
H35C H 0.1611 0.3022 0.3041 0.092 Uiso 1 1 calc R . .
C98 C 0.4225(4) 0.2823(4) 0.64621(9) 0.121(2) Uani 1 1 d . . .
H98A H 0.3614 0.2913 0.6558 0.182 Uiso 1 1 calc R . .
H98B H 0.4783 0.3066 0.6565 0.182 Uiso 1 1 calc R . .
H98C H 0.4338 0.2240 0.6443 0.182 Uiso 1 1 calc R . .
C40 C 0.3433(6) 0.2917(4) 0.44891(9) 0.147(3) Uani 1 1 d . . .
H40A H 0.2896 0.2521 0.4500 0.221 Uiso 1 1 calc R . .
H40B H 0.3586 0.3139 0.4670 0.221 Uiso 1 1 calc R . .
H40C H 0.4022 0.2653 0.4421 0.221 Uiso 1 1 calc R . .
C110 C 0.8154(3) 0.3690(3) 0.63162(8) 0.0691(11) Uani 1 1 d . . .
H110 H 0.8570 0.3450 0.6188 0.083 Uiso 1 1 calc R . .
C18 C 0.1386(3) 0.0918(3) 0.24569(8) 0.0699(12) Uani 1 1 d . . .
H18 H 0.0761 0.0733 0.2388 0.084 Uiso 1 1 calc R . .
C114 C 0.9620(4) -0.1401(3) 0.55955(12) 0.0994(16) Uani 1 1 d . . .
H114 H 1.0021 -0.1872 0.5609 0.119 Uiso 1 1 calc R . .
C106 C 0.7086(4) 0.3591(3) 0.67002(8) 0.0749(12) Uani 1 1 d . . .
H106 H 0.6776 0.3275 0.6833 0.090 Uiso 1 1 calc R . .
C38 C 0.2112(4) 0.3952(5) 0.43711(10) 0.151(3) Uani 1 1 d . . .
H38A H 0.2174 0.4187 0.4553 0.226 Uiso 1 1 calc R . .
H38B H 0.1620 0.3516 0.4369 0.226 Uiso 1 1 calc R . .
H38C H 0.1900 0.4371 0.4241 0.226 Uiso 1 1 calc R . .
C94 C 0.4794(3) 0.3921(3) 0.51663(8) 0.0775(12) Uani 1 1 d . . .
H94A H 0.4222 0.3568 0.5190 0.116 Uiso 1 1 calc R . .
H94B H 0.4800 0.4104 0.4978 0.116 Uiso 1 1 calc R . .
H94C H 0.4749 0.4391 0.5286 0.116 Uiso 1 1 calc R . .
C23 C 0.5119(4) -0.0593(3) 0.30216(10) 0.0868(14) Uani 1 1 d . . .
H23 H 0.5463 -0.0585 0.3193 0.104 Uiso 1 1 calc R . .
C67 C 1.2266(3) 0.0274(3) 0.62795(8) 0.0804(13) Uani 1 1 d . . .
H67A H 1.2422 -0.0176 0.6159 0.121 Uiso 1 1 calc R . .
H67B H 1.2271 0.0082 0.6467 0.121 Uiso 1 1 calc R . .
H67C H 1.2761 0.0702 0.6263 0.121 Uiso 1 1 calc R . .
C22 C 0.4373(3) -0.0020(2) 0.29647(8) 0.0651(10) Uani 1 1 d . . .
H22 H 0.4213 0.0366 0.3098 0.078 Uiso 1 1 calc R . .
C93 C 0.5787(3) 0.2664(2) 0.50602(7) 0.0678(11) Uani 1 1 d . . .
H93A H 0.5199 0.2337 0.5093 0.102 Uiso 1 1 calc R . .
H93B H 0.6383 0.2349 0.5108 0.102 Uiso 1 1 calc R . .
H93C H 0.5790 0.2815 0.4868 0.102 Uiso 1 1 calc R . .
C8 C 0.7965(3) 0.2764(2) 0.29021(8) 0.0667(11) Uani 1 1 d . . .
H8A H 0.7954 0.3100 0.2739 0.100 Uiso 1 1 calc R . .
H8B H 0.8589 0.2851 0.3006 0.100 Uiso 1 1 calc R . .
H8C H 0.7409 0.2912 0.3014 0.100 Uiso 1 1 calc R . .
C95 C 0.4131(3) 0.3221(3) 0.61739(8) 0.0706(11) Uani 1 1 d . . .
C54 C 0.4839(3) 0.3461(2) 0.23940(7) 0.0605(10) Uani 1 1 d . . .
H54 H 0.4231 0.3183 0.2363 0.073 Uiso 1 1 calc R . .
C44 C 0.7653(3) 0.3039(3) 0.38343(9) 0.0776(13) Uani 1 1 d . . .
H44 H 0.8281 0.3142 0.3920 0.093 Uiso 1 1 calc R . .
C115 C 0.9879(4) -0.0761(3) 0.54239(10) 0.0861(14) Uani 1 1 d . . .
H115 H 1.0458 -0.0798 0.5322 0.103 Uiso 1 1 calc R . .
C96 C 0.3158(3) 0.2899(3) 0.60295(10) 0.0949(15) Uani 1 1 d . . .
H96A H 0.3079 0.3145 0.5850 0.142 Uiso 1 1 calc R . .
H96B H 0.2590 0.3041 0.6137 0.142 Uiso 1 1 calc R . .
H96C H 0.3196 0.2310 0.6011 0.142 Uiso 1 1 calc R . .
C112 C 0.8174(3) -0.0640(2) 0.57305(8) 0.0685(11) Uani 1 1 d . . .
H112 H 0.7605 -0.0599 0.5837 0.082 Uiso 1 1 calc R . .
C43 C 0.7115(3) 0.2357(3) 0.39054(8) 0.0699(11) Uani 1 1 d . . .
H43 H 0.7388 0.1999 0.4039 0.084 Uiso 1 1 calc R . .
C75 C 0.9558(4) 0.3657(3) 0.48869(9) 0.0826(14) Uani 1 1 d . . .
H75 H 0.9874 0.4153 0.4847 0.099 Uiso 1 1 calc R . .
C109 C 0.8000(4) 0.4541(3) 0.63160(10) 0.0926(15) Uani 1 1 d . . .
H109 H 0.8315 0.4866 0.6187 0.111 Uiso 1 1 calc R . .
C48 C 0.5247(3) 0.0854(3) 0.36779(8) 0.0666(10) Uani 1 1 d . . .
H48 H 0.5362 0.0932 0.3491 0.080 Uiso 1 1 calc R . .
C66 C 1.0437(3) -0.0076(3) 0.62219(9) 0.0820(13) Uani 1 1 d . . .
H66A H 0.9779 0.0128 0.6167 0.123 Uiso 1 1 calc R . .
H66B H 1.0433 -0.0265 0.6410 0.123 Uiso 1 1 calc R . .
H66C H 1.0612 -0.0526 0.6104 0.123 Uiso 1 1 calc R . .
C49 C 0.4731(3) 0.0164(3) 0.37599(10) 0.0854(13) Uani 1 1 d . . .
H49 H 0.4506 -0.0220 0.3629 0.103 Uiso 1 1 calc R . .
C58 C 0.5992(3) 0.4181(3) 0.26895(8) 0.0681(11) Uani 1 1 d . . .
H58 H 0.6176 0.4397 0.2862 0.082 Uiso 1 1 calc R . .
C113 C 0.8761(4) -0.1338(3) 0.57470(10) 0.0872(14) Uani 1 1 d . . .
H113 H 0.8579 -0.1772 0.5861 0.105 Uiso 1 1 calc R . .
C76 C 0.8937(4) 0.3301(3) 0.46907(9) 0.0929(17) Uani 1 1 d . . .
H76 H 0.8828 0.3558 0.4520 0.112 Uiso 1 1 calc R . .
C51 C 0.4881(4) 0.0597(4) 0.42252(11) 0.0957(16) Uani 1 1 d . . .
H51 H 0.4756 0.0513 0.4411 0.115 Uiso 1 1 calc R . .
C55 C 0.5483(4) 0.3565(3) 0.21784(8) 0.0766(12) Uani 1 1 d . . .
H55 H 0.5302 0.3357 0.2004 0.092 Uiso 1 1 calc R . .
C70 C 1.2908(3) 0.0067(3) 0.52295(8) 0.0768(12) Uani 1 1 d . . .
H70A H 1.2980 -0.0214 0.5404 0.115 Uiso 1 1 calc R . .
H70B H 1.3473 -0.0064 0.5119 0.115 Uiso 1 1 calc R . .
H70C H 1.2294 -0.0107 0.5135 0.115 Uiso 1 1 calc R . .
C107 C 0.6943(4) 0.4435(3) 0.66966(10) 0.0977(16) Uani 1 1 d . . .
H107 H 0.6540 0.4682 0.6826 0.117 Uiso 1 1 calc R . .
C77 C 0.8469(4) 0.2561(3) 0.47437(7) 0.0814(14) Uani 1 1 d . . .
H77 H 0.8040 0.2321 0.4610 0.098 Uiso 1 1 calc R . .
C57 C 0.6632(3) 0.4286(3) 0.24729(9) 0.0840(14) Uani 1 1 d . . .
H57 H 0.7237 0.4572 0.2501 0.101 Uiso 1 1 calc R . .
C71 C 1.3855(3) 0.1273(3) 0.54367(8) 0.0734(12) Uani 1 1 d . . .
H71A H 1.3831 0.1856 0.5472 0.110 Uiso 1 1 calc R . .
H71B H 1.4425 0.1151 0.5327 0.110 Uiso 1 1 calc R . .
H71C H 1.3918 0.0980 0.5609 0.110 Uiso 1 1 calc R . .
C56 C 0.6378(4) 0.3970(3) 0.22181(9) 0.0808(13) Uani 1 1 d . . .
H56 H 0.6813 0.4031 0.2073 0.097 Uiso 1 1 calc R . .
C80 C 0.9994(4) 0.3939(3) 0.56141(10) 0.0842(13) Uani 1 1 d . . .
H80 H 0.9351 0.3761 0.5657 0.101 Uiso 1 1 calc R . .
C84 C 1.1334(4) 0.4029(3) 0.53059(12) 0.0972(16) Uani 1 1 d . . .
H84 H 1.1609 0.3906 0.5137 0.117 Uiso 1 1 calc R . .
C45 C 0.7269(3) 0.3570(3) 0.36378(9) 0.0795(13) Uani 1 1 d . . .
H45 H 0.7639 0.4033 0.3589 0.095 Uiso 1 1 calc R . .
C25 C 0.4852(4) -0.1188(3) 0.25776(10) 0.0879(14) Uani 1 1 d . . .
H25 H 0.5012 -0.1581 0.2446 0.105 Uiso 1 1 calc R . .
C24 C 0.5363(4) -0.1176(3) 0.28293(12) 0.0980(16) Uani 1 1 d . . .
H24 H 0.5871 -0.1559 0.2869 0.118 Uiso 1 1 calc R . .
C108 C 0.7392(5) 0.4906(3) 0.65032(12) 0.1027(17) Uani 1 1 d . . .
H108 H 0.7287 0.5473 0.6498 0.123 Uiso 1 1 calc R . .
C97 C 0.4059(4) 0.4157(3) 0.62093(11) 0.1044(17) Uani 1 1 d . . .
H97A H 0.3934 0.4410 0.6032 0.157 Uiso 1 1 calc R . .
H97B H 0.4683 0.4362 0.6290 0.157 Uiso 1 1 calc R . .
H97C H 0.3516 0.4286 0.6328 0.157 Uiso 1 1 calc R . .
C83 C 1.1886(5) 0.4482(4) 0.54947(18) 0.121(2) Uani 1 1 d . . .
H83 H 1.2529 0.4662 0.5452 0.145 Uiso 1 1 calc R . .
C39 C 0.3914(5) 0.4274(4) 0.43271(11) 0.134(2) Uani 1 1 d . . .
H39A H 0.3746 0.4734 0.4209 0.201 Uiso 1 1 calc R . .
H39B H 0.4554 0.4050 0.4278 0.201 Uiso 1 1 calc R . .
H39C H 0.3956 0.4456 0.4516 0.201 Uiso 1 1 calc R . .
C50 C 0.4546(4) 0.0037(4) 0.40337(12) 0.0948(15) Uani 1 1 d . . .
H50 H 0.4194 -0.0428 0.4088 0.114 Uiso 1 1 calc R . .
C82 C 1.1508(5) 0.4677(4) 0.57452(17) 0.119(2) Uani 1 1 d . . .
H82 H 1.1885 0.4992 0.5872 0.143 Uiso 1 1 calc R . .
C81 C 1.0561(5) 0.4398(3) 0.58068(12) 0.1105(18) Uani 1 1 d . . .
H81 H 1.0300 0.4517 0.5978 0.133 Uiso 1 1 calc R . .
C12 C 0.6327(9) 0.1555(5) 0.17528(12) 0.282(7) Uani 1 1 d . . .
H12A H 0.5740 0.1865 0.1694 0.423 Uiso 1 1 calc R . .
H12B H 0.6647 0.1335 0.1594 0.423 Uiso 1 1 calc R . .
H12C H 0.6791 0.1910 0.1853 0.423 Uiso 1 1 calc R . .
C14 C 0.5080(5) 0.0571(6) 0.18142(11) 0.220(5) Uani 1 1 d . . .
H14A H 0.5166 0.0395 0.1627 0.331 Uiso 1 1 calc R . .
H14B H 0.4578 0.0998 0.1817 0.331 Uiso 1 1 calc R . .
H14C H 0.4868 0.0111 0.1923 0.331 Uiso 1 1 calc R . .
C13 C 0.6754(8) 0.0245(7) 0.19079(14) 0.311(8) Uani 1 1 d . . .
H13A H 0.7305 0.0340 0.2039 0.467 Uiso 1 1 calc R . .
H13B H 0.7004 0.0236 0.1724 0.467 Uiso 1 1 calc R . .
H13C H 0.6443 -0.0276 0.1946 0.467 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 N2 1.850(2) . ?
Co1 O1 1.8562(19) . ?
Co1 N1 1.858(2) . ?
Co1 O2 1.8713(19) . ?
Co1 S1 2.2822(9) . ?
Co2 O4 1.856(2) . ?
Co2 N3 1.856(2) . ?
Co2 O3 1.857(2) . ?
Co2 N4 1.863(2) . ?
Co2 S2 2.2731(11) . ?
S1 C53 1.757(3) . ?
S2 C111 1.757(4) . ?
O1 C2 1.307(3) . ?
O2 C28 1.306(3) . ?
O3 C60 1.304(3) . ?
O4 C86 1.302(4) . ?
N1 C1 1.352(3) . ?
N1 C15 1.440(3) . ?
N2 C27 1.351(4) . ?
N2 C41 1.443(4) . ?
N4 C85 1.354(4) . ?
N4 C99 1.432(4) . ?
N3 C59 1.350(4) . ?
N3 C73 1.437(4) . ?
C2 C3 1.424(4) . ?
C2 C1 1.428(4) . ?
C28 C29 1.421(4) . ?
C28 C27 1.430(4) . ?
C29 C30 1.381(4) . ?
C29 C33 1.530(4) . ?
C6 C5 1.363(4) . ?
C6 C1 1.412(4) . ?
C27 C32 1.409(4) . ?
C15 C20 1.384(4) . ?
C15 C16 1.408(4) . ?
C5 C4 1.433(4) . ?
C5 C11 1.532(4) . ?
C86 C85 1.430(4) . ?
C86 C87 1.430(4) . ?
C63 C64 1.363(4) . ?
C63 C62 1.428(4) . ?
C63 C69 1.533(4) . ?
C41 C46 1.382(5) . ?
C41 C42 1.395(5) . ?
C3 C4 1.367(4) . ?
C3 C7 1.530(4) . ?
C99 C104 1.382(4) . ?
C99 C100 1.406(4) . ?
C21 C22 1.384(5) . ?
C21 C26 1.392(5) . ?
C21 C16 1.483(5) . ?
C16 C17 1.397(4) . ?
C85 C90 1.417(4) . ?
C53 C58 1.378(5) . ?
C53 C54 1.384(5) . ?
C60 C61 1.428(4) . ?
C60 C59 1.437(4) . ?
C20 C19 1.387(5) . ?
C64 C59 1.415(4) . ?
C100 C101 1.401(4) . ?
C100 C105 1.486(5) . ?
C73 C78 1.384(5) . ?
C73 C74 1.395(5) . ?
C30 C31 1.421(4) . ?
C7 C10 1.539(4) . ?
C7 C8 1.540(5) . ?
C7 C9 1.545(5) . ?
C62 C61 1.370(4) . ?
C32 C31 1.357(4) . ?
C31 C37 1.540(4) . ?
C65 C66 1.530(5) . ?
C65 C61 1.531(4) . ?
C65 C68 1.531(5) . ?
C65 C67 1.537(5) . ?
C33 C34 1.533(5) . ?
C33 C36 1.538(4) . ?
C33 C35 1.538(4) . ?
C69 C72 1.520(5) . ?
C69 C70 1.537(5) . ?
C69 C71 1.545(5) . ?
C88 C87 1.371(5) . ?
C88 C89 1.431(5) . ?
C111 C116 1.384(5) . ?
C111 C112 1.389(5) . ?
C78 C77 1.389(5) . ?
C105 C110 1.386(5) . ?
C105 C106 1.394(5) . ?
C42 C43 1.401(5) . ?
C42 C47 1.494(5) . ?
C11 C13 1.421(7) . ?
C11 C12 1.441(7) . ?
C11 C14 1.449(6) . ?
C87 C91 1.533(4) . ?
C52 C47 1.384(5) . ?
C52 C51 1.401(6) . ?
C104 C103 1.379(5) . ?
C103 C102 1.372(5) . ?
C89 C90 1.358(5) . ?
C89 C95 1.530(5) . ?
C101 C102 1.379(5) . ?
C91 C93 1.529(5) . ?
C91 C94 1.535(5) . ?
C91 C92 1.538(5) . ?
C79 C80 1.379(6) . ?
C79 C84 1.398(6) . ?
C79 C74 1.482(6) . ?
C74 C75 1.411(5) . ?
C26 C25 1.377(6) . ?
C47 C48 1.385(5) . ?
C17 C18 1.372(5) . ?
C116 C115 1.372(6) . ?
C37 C38 1.485(6) . ?
C37 C39 1.519(6) . ?
C37 C40 1.528(6) . ?
C46 C45 1.387(5) . ?
C19 C18 1.367(6) . ?
C98 C95 1.537(6) . ?
C110 C109 1.394(6) . ?
C114 C115 1.380(6) . ?
C114 C113 1.381(6) . ?
C106 C107 1.380(6) . ?
C23 C24 1.373(6) . ?
C23 C22 1.375(5) . ?
C95 C97 1.529(6) . ?
C95 C96 1.534(6) . ?
C54 C55 1.383(5) . ?
C44 C45 1.366(6) . ?
C44 C43 1.366(6) . ?
C112 C113 1.373(6) . ?
C75 C76 1.361(7) . ?
C109 C108 1.369(7) . ?
C48 C49 1.376(6) . ?
C49 C50 1.372(6) . ?
C58 C57 1.383(5) . ?
C76 C77 1.378(7) . ?
C51 C50 1.358(7) . ?
C55 C56 1.363(6) . ?
C107 C108 1.362(7) . ?
C57 C56 1.365(6) . ?
C80 C81 1.391(7) . ?
C84 C83 1.363(8) . ?
C25 C24 1.371(6) . ?
C83 C82 1.366(8) . ?
C82 C81 1.377(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 O1 93.05(9) . . ?
N2 Co1 N1 162.91(11) . . ?
O1 Co1 N1 84.02(9) . . ?
N2 Co1 O2 84.24(9) . . ?
O1 Co1 O2 168.20(9) . . ?
N1 Co1 O2 95.20(9) . . ?
N2 Co1 S1 97.94(8) . . ?
O1 Co1 S1 100.80(7) . . ?
N1 Co1 S1 99.15(8) . . ?
O2 Co1 S1 90.96(7) . . ?
O4 Co2 N3 93.56(10) . . ?
O4 Co2 O3 168.37(10) . . ?
N3 Co2 O3 84.06(10) . . ?
O4 Co2 N4 84.26(10) . . ?
N3 Co2 N4 163.08(12) . . ?
O3 Co2 N4 94.69(10) . . ?
O4 Co2 S2 88.61(8) . . ?
N3 Co2 S2 99.65(9) . . ?
O3 Co2 S2 103.00(7) . . ?
N4 Co2 S2 97.07(9) . . ?
C53 S1 Co1 106.03(11) . . ?
C111 S2 Co2 107.49(12) . . ?
C2 O1 Co1 114.17(17) . . ?
C28 O2 Co1 113.18(17) . . ?
C60 O3 Co2 114.11(18) . . ?
C86 O4 Co2 113.82(18) . . ?
C1 N1 C15 119.0(2) . . ?
C1 N1 Co1 113.71(18) . . ?
C15 N1 Co1 127.32(18) . . ?
C27 N2 C41 118.3(2) . . ?
C27 N2 Co1 114.02(19) . . ?
C41 N2 Co1 127.43(19) . . ?
C85 N4 C99 119.7(3) . . ?
C85 N4 Co2 113.41(19) . . ?
C99 N4 Co2 126.6(2) . . ?
C59 N3 C73 120.2(3) . . ?
C59 N3 Co2 114.4(2) . . ?
C73 N3 Co2 125.2(2) . . ?
O1 C2 C3 124.7(3) . . ?
O1 C2 C1 114.8(2) . . ?
C3 C2 C1 120.4(3) . . ?
O2 C28 C29 124.7(3) . . ?
O2 C28 C27 115.3(2) . . ?
C29 C28 C27 120.0(3) . . ?
C30 C29 C28 115.8(3) . . ?
C30 C29 C33 123.6(3) . . ?
C28 C29 C33 120.5(2) . . ?
C5 C6 C1 119.6(3) . . ?
N2 C27 C32 126.9(3) . . ?
N2 C27 C28 112.0(2) . . ?
C32 C27 C28 121.0(3) . . ?
C20 C15 C16 121.2(3) . . ?
C20 C15 N1 118.9(3) . . ?
C16 C15 N1 119.9(3) . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 C11 121.9(3) . . ?
C4 C5 C11 119.9(3) . . ?
O4 C86 C85 115.4(3) . . ?
O4 C86 C87 124.0(3) . . ?
C85 C86 C87 120.6(3) . . ?
C64 C63 C62 118.9(3) . . ?
C64 C63 C69 123.5(3) . . ?
C62 C63 C69 117.6(3) . . ?
C46 C41 C42 121.3(3) . . ?
C46 C41 N2 118.2(3) . . ?
C42 C41 N2 120.5(3) . . ?
C4 C3 C2 115.6(3) . . ?
C4 C3 C7 123.7(3) . . ?
C2 C3 C7 120.6(3) . . ?
C104 C99 C100 120.4(3) . . ?
C104 C99 N4 117.4(3) . . ?
C100 C99 N4 122.3(3) . . ?
C22 C21 C26 118.0(4) . . ?
C22 C21 C16 122.4(3) . . ?
C26 C21 C16 119.6(3) . . ?
C17 C16 C15 116.7(3) . . ?
C17 C16 C21 120.3(3) . . ?
C15 C16 C21 122.9(3) . . ?
N1 C1 C6 127.4(3) . . ?
N1 C1 C2 112.0(2) . . ?
C6 C1 C2 120.6(3) . . ?
N4 C85 C90 127.3(3) . . ?
N4 C85 C86 112.0(3) . . ?
C90 C85 C86 120.7(3) . . ?
C58 C53 C54 117.5(3) . . ?
C58 C53 S1 121.6(3) . . ?
C54 C53 S1 120.9(3) . . ?
O3 C60 C61 124.6(3) . . ?
O3 C60 C59 115.2(3) . . ?
C61 C60 C59 120.2(3) . . ?
C15 C20 C19 119.6(4) . . ?
C63 C64 C59 119.2(3) . . ?
C101 C100 C99 117.5(3) . . ?
C101 C100 C105 118.6(3) . . ?
C99 C100 C105 123.9(3) . . ?
C78 C73 C74 121.2(3) . . ?
C78 C73 N3 117.9(3) . . ?
C74 C73 N3 121.0(3) . . ?
N3 C59 C64 127.8(3) . . ?
N3 C59 C60 111.4(3) . . ?
C64 C59 C60 120.7(3) . . ?
C29 C30 C31 124.8(3) . . ?
C3 C7 C10 111.7(3) . . ?
C3 C7 C8 110.2(3) . . ?
C10 C7 C8 107.6(3) . . ?
C3 C7 C9 109.0(3) . . ?
C10 C7 C9 108.4(3) . . ?
C8 C7 C9 110.0(3) . . ?
C61 C62 C63 125.3(3) . . ?
C31 C32 C27 119.4(3) . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 C37 119.7(3) . . ?
C30 C31 C37 121.3(3) . . ?
C66 C65 C61 109.7(3) . . ?
C66 C65 C68 109.9(3) . . ?
C61 C65 C68 109.1(3) . . ?
C66 C65 C67 108.8(3) . . ?
C61 C65 C67 111.7(3) . . ?
C68 C65 C67 107.7(3) . . ?
C62 C61 C60 115.5(3) . . ?
C62 C61 C65 123.3(3) . . ?
C60 C61 C65 121.2(3) . . ?
C29 C33 C34 109.1(3) . . ?
C29 C33 C36 112.0(3) . . ?
C34 C33 C36 108.0(3) . . ?
C29 C33 C35 109.0(3) . . ?
C34 C33 C35 110.6(3) . . ?
C36 C33 C35 108.0(3) . . ?
C72 C69 C63 111.8(3) . . ?
C72 C69 C70 109.2(3) . . ?
C63 C69 C70 108.5(3) . . ?
C72 C69 C71 108.2(3) . . ?
C63 C69 C71 110.1(3) . . ?
C70 C69 C71 109.0(3) . . ?
C3 C4 C5 125.3(3) . . ?
C87 C88 C89 125.3(3) . . ?
C116 C111 C112 118.5(4) . . ?
C116 C111 S2 121.7(3) . . ?
C112 C111 S2 119.6(3) . . ?
C73 C78 C77 120.0(4) . . ?
C110 C105 C106 118.0(4) . . ?
C110 C105 C100 122.5(3) . . ?
C106 C105 C100 119.5(3) . . ?
C41 C42 C43 117.1(3) . . ?
C41 C42 C47 122.9(3) . . ?
C43 C42 C47 120.0(3) . . ?
C13 C11 C12 107.9(7) . . ?
C13 C11 C14 107.0(6) . . ?
C12 C11 C14 106.9(6) . . ?
C13 C11 C5 112.2(4) . . ?
C12 C11 C5 109.4(4) . . ?
C14 C11 C5 113.2(3) . . ?
C88 C87 C86 115.2(3) . . ?
C88 C87 C91 124.6(3) . . ?
C86 C87 C91 120.2(3) . . ?
C47 C52 C51 120.3(5) . . ?
C103 C104 C99 120.7(3) . . ?
C102 C103 C104 119.9(4) . . ?
C90 C89 C88 119.0(3) . . ?
C90 C89 C95 122.4(3) . . ?
C88 C89 C95 118.6(3) . . ?
C102 C101 C100 121.4(4) . . ?
C93 C91 C87 108.9(3) . . ?
C93 C91 C94 108.6(3) . . ?
C87 C91 C94 110.6(3) . . ?
C93 C91 C92 108.3(3) . . ?
C87 C91 C92 111.9(3) . . ?
C94 C91 C92 108.4(3) . . ?
C89 C90 C85 119.1(3) . . ?
C80 C79 C84 117.0(5) . . ?
C80 C79 C74 121.1(4) . . ?
C84 C79 C74 121.8(4) . . ?
C73 C74 C75 116.9(4) . . ?
C73 C74 C79 123.9(3) . . ?
C75 C74 C79 119.1(4) . . ?
C25 C26 C21 121.1(4) . . ?
C52 C47 C48 118.1(4) . . ?
C52 C47 C42 120.4(4) . . ?
C48 C47 C42 121.5(3) . . ?
C18 C17 C16 122.0(4) . . ?
C115 C116 C111 121.1(4) . . ?
C38 C37 C39 110.0(5) . . ?
C38 C37 C40 110.4(4) . . ?
C39 C37 C40 105.6(4) . . ?
C38 C37 C31 113.7(3) . . ?
C39 C37 C31 109.6(3) . . ?
C40 C37 C31 107.1(3) . . ?
C41 C46 C45 119.5(4) . . ?
C18 C19 C20 120.3(4) . . ?
C103 C102 C101 120.1(3) . . ?
C105 C110 C109 119.7(4) . . ?
C19 C18 C17 120.1(3) . . ?
C115 C114 C113 119.5(4) . . ?
C107 C106 C105 121.4(4) . . ?
C24 C23 C22 121.0(4) . . ?
C23 C22 C21 120.5(4) . . ?
C97 C95 C89 108.2(4) . . ?
C97 C95 C96 109.5(4) . . ?
C89 C95 C96 110.9(3) . . ?
C97 C95 C98 108.5(4) . . ?
C89 C95 C98 111.7(3) . . ?
C96 C95 C98 108.0(4) . . ?
C55 C54 C53 120.8(4) . . ?
C45 C44 C43 120.1(4) . . ?
C116 C115 C114 120.0(4) . . ?
C113 C112 C111 120.4(4) . . ?
C44 C43 C42 121.8(4) . . ?
C76 C75 C74 121.9(4) . . ?
C108 C109 C110 121.1(5) . . ?
C49 C48 C47 121.0(4) . . ?
C50 C49 C48 120.6(5) . . ?
C53 C58 C57 121.5(4) . . ?
C112 C113 C114 120.4(4) . . ?
C75 C76 C77 120.2(4) . . ?
C50 C51 C52 120.5(5) . . ?
C56 C55 C54 120.7(4) . . ?
C108 C107 C106 120.0(5) . . ?
C76 C77 C78 119.8(4) . . ?
C56 C57 C58 120.1(4) . . ?
C55 C56 C57 119.4(4) . . ?
C79 C80 C81 121.2(5) . . ?
C83 C84 C79 121.6(6) . . ?
C44 C45 C46 120.3(4) . . ?
C24 C25 C26 120.1(4) . . ?
C25 C24 C23 119.3(4) . . ?
C107 C108 C109 119.8(5) . . ?
C84 C83 C82 121.0(6) . . ?
C51 C50 C49 119.6(5) . . ?
C83 C82 C81 119.0(6) . . ?
C82 C81 C80 120.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_cm23
_database_code_depnum_ccdc_archive 'CCDC 1555498'
_audit_update_record             
;
2017-06-12 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Unknown
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H54 Cl Co N2 O2'
_chemical_formula_sum            'C42 H54 Cl Co N2 O2'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 
"'Dichloromethane and acetonitrile solvent mixtur"
_chemical_melting_point          ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Blue

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         713.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43'
_symmetry_int_tables_number      78
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'

_cell_length_a                   15.3395(2)
_cell_length_b                   15.3395(2)
_cell_length_c                   16.7305(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3936.69(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10013
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      24.99
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8776
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         24.99
_reflns_number_total             6902
_reflns_number_gt                5000
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(16)
_refine_ls_number_reflns         5755
_refine_ls_number_parameters     447
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.17068(3) 0.39070(3) 0.41556(4) 0.04320(16) Uani 1 1 d . . .
O2 O 0.17738(15) 0.27398(15) 0.44682(19) 0.0502(7) Uani 1 1 d . . .
C9 C 0.4413(3) 0.2257(3) 0.3715(4) 0.0694(14) Uani 1 1 d . . .
H9 H 0.4604 0.1938 0.3276 0.083 Uiso 1 1 calc R . .
O1 O 0.16814(13) 0.51240(14) 0.40740(19) 0.0412(6) Uani 1 1 d . . .
C10 C 0.4696(3) 0.2061(3) 0.4471(4) 0.0711(15) Uani 1 1 d . . .
H10 H 0.5107 0.1621 0.4537 0.085 Uiso 1 1 calc R . .
C16 C 0.1234(3) 0.6680(3) 0.2998(3) 0.0588(12) Uani 1 1 d . . .
H16A H 0.1576 0.6656 0.2519 0.088 Uiso 1 1 calc R . .
H16B H 0.0756 0.7075 0.2924 0.088 Uiso 1 1 calc R . .
H16C H 0.1013 0.6109 0.3119 0.088 Uiso 1 1 calc R . .
C5 C 0.4171(2) 0.6051(2) 0.3769(2) 0.0388(8) Uani 1 1 d . . .
C31 C -0.1035(4) 0.6009(3) 0.4576(5) 0.0885(19) Uani 1 1 d . . .
H31 H -0.1372 0.6513 0.4571 0.106 Uiso 1 1 calc R . .
C32 C -0.0772(3) 0.5670(3) 0.5295(4) 0.0802(17) Uani 1 1 d . . .
H32 H -0.0931 0.5941 0.5770 0.096 Uiso 1 1 calc R . .
N1 N 0.29032(17) 0.40688(17) 0.4179(2) 0.0429(8) Uani 1 1 d . . .
C14 C 0.1804(2) 0.6998(2) 0.3692(3) 0.0434(10) Uani 1 1 d . . .
C24 C 0.0901(2) 0.1502(2) 0.4845(2) 0.0434(10) Uani 1 1 d . . .
C25 C 0.0074(2) 0.1281(2) 0.5079(3) 0.0474(10) Uani 1 1 d . . .
H25 H -0.0031 0.0699 0.5202 0.057 Uiso 1 1 calc R . .
C39 C -0.1544(3) 0.1516(3) 0.5397(3) 0.0594(13) Uani 1 1 d . . .
C15 C 0.1285(3) 0.7029(3) 0.4462(3) 0.0635(13) Uani 1 1 d . . .
H15A H 0.0799 0.7417 0.4399 0.095 Uiso 1 1 calc R . .
H15B H 0.1651 0.7235 0.4888 0.095 Uiso 1 1 calc R . .
H15C H 0.1076 0.6455 0.4589 0.095 Uiso 1 1 calc R . .
C12 C 0.3788(3) 0.3172(3) 0.5043(3) 0.0534(11) Uani 1 1 d . . .
N2 N 0.05744(18) 0.38222(18) 0.4543(2) 0.0416(8) Uani 1 1 d . . .
C27 C -0.0508(2) 0.2734(2) 0.4988(3) 0.0464(10) Uani 1 1 d . . .
H27 H -0.0960 0.3135 0.5036 0.056 Uiso 1 1 calc R . .
C3 C 0.2578(2) 0.6379(2) 0.3789(2) 0.0371(8) Uani 1 1 d . . .
C11 C 0.4395(3) 0.2493(3) 0.5132(4) 0.0671(13) Uani 1 1 d . . .
H11 H 0.4591 0.2337 0.5638 0.081 Uiso 1 1 calc R . .
C26 C -0.0646(2) 0.1878(2) 0.5152(3) 0.0450(10) Uani 1 1 d . . .
C6 C 0.4031(2) 0.5198(2) 0.3924(2) 0.0413(9) Uani 1 1 d . . .
H6 H 0.4499 0.4816 0.3962 0.050 Uiso 1 1 calc R . .
C33 C -0.0254(3) 0.4903(3) 0.5307(4) 0.0639(13) Uani 1 1 d . . .
C4 C 0.3432(2) 0.6624(2) 0.3714(2) 0.0386(9) Uani 1 1 d . . .
H4 H 0.3544 0.7210 0.3618 0.046 Uiso 1 1 calc R . .
C7 C 0.3539(2) 0.3391(2) 0.4279(3) 0.0445(11) Uani 1 1 d . . .
C42 C -0.1457(4) 0.1047(4) 0.6204(4) 0.095(2) Uani 1 1 d . . .
H42A H -0.2023 0.0869 0.6387 0.143 Uiso 1 1 calc R . .
H42B H -0.1201 0.1436 0.6588 0.143 Uiso 1 1 calc R . .
H42C H -0.1092 0.0544 0.6143 0.143 Uiso 1 1 calc R . .
C30 C -0.0823(3) 0.5637(3) 0.3884(4) 0.0821(17) Uani 1 1 d . . .
H30 H -0.1028 0.5877 0.3410 0.099 Uiso 1 1 calc R . .
C36 C 0.1992(3) 0.0828(3) 0.3932(3) 0.0783(16) Uani 1 1 d . . .
H36A H 0.2122 0.1413 0.3764 0.117 Uiso 1 1 calc R . .
H36B H 0.1559 0.0583 0.3584 0.117 Uiso 1 1 calc R . .
H36C H 0.2512 0.0481 0.3909 0.117 Uiso 1 1 calc R . .
C8 C 0.3830(3) 0.2948(3) 0.3623(3) 0.0581(12) Uani 1 1 d . . .
H8 H 0.3641 0.3107 0.3115 0.070 Uiso 1 1 calc R . .
C1 C 0.3170(2) 0.4887(2) 0.4026(2) 0.0361(8) Uani 1 1 d . . .
C37 C 0.2386(3) 0.1094(3) 0.5340(3) 0.0758(15) Uani 1 1 d . . .
H37A H 0.2171 0.1110 0.5879 0.114 Uiso 1 1 calc R . .
H37B H 0.2604 0.1659 0.5195 0.114 Uiso 1 1 calc R . .
H37C H 0.2846 0.0672 0.5302 0.114 Uiso 1 1 calc R . .
C41 C -0.1863(4) 0.0885(4) 0.4761(4) 0.108(2) Uani 1 1 d . . .
H41A H -0.2431 0.0673 0.4904 0.162 Uiso 1 1 calc R . .
H41B H -0.1465 0.0404 0.4722 0.162 Uiso 1 1 calc R . .
H41C H -0.1895 0.1180 0.4256 0.162 Uiso 1 1 calc R . .
C17 C 0.2098(3) 0.7920(2) 0.3494(3) 0.0656(14) Uani 1 1 d . . .
H17A H 0.2461 0.8136 0.3917 0.098 Uiso 1 1 calc R . .
H17B H 0.1597 0.8290 0.3438 0.098 Uiso 1 1 calc R . .
H17C H 0.2422 0.7916 0.3003 0.098 Uiso 1 1 calc R . .
C34 C 0.0022(3) 0.4518(4) 0.6076(4) 0.0870(17) Uani 1 1 d . . .
H34A H 0.0551 0.4194 0.6000 0.131 Uiso 1 1 calc R . .
H34B H -0.0426 0.4135 0.6270 0.131 Uiso 1 1 calc R . .
H34C H 0.0121 0.4975 0.6458 0.131 Uiso 1 1 calc R . .
C28 C -0.0024(2) 0.4553(2) 0.4590(3) 0.0516(11) Uani 1 1 d . . .
C35 C 0.1649(3) 0.0842(2) 0.4778(3) 0.0503(11) Uani 1 1 d . . .
C22 C 0.0325(2) 0.3006(2) 0.4745(3) 0.0418(9) Uani 1 1 d . . .
C23 C 0.1034(2) 0.2404(2) 0.4679(2) 0.0401(9) Uani 1 1 d . . .
C38 C 0.1344(4) -0.0076(3) 0.5014(4) 0.094(2) Uani 1 1 d . . .
H38A H 0.0900 -0.0267 0.4649 0.141 Uiso 1 1 calc R . .
H38B H 0.1111 -0.0063 0.5547 0.141 Uiso 1 1 calc R . .
H38C H 0.1829 -0.0471 0.4994 0.141 Uiso 1 1 calc R . .
C2 C 0.2436(2) 0.5473(2) 0.3955(2) 0.0355(8) Uani 1 1 d . . .
C13 C 0.3420(3) 0.3611(4) 0.5767(3) 0.0797(15) Uani 1 1 d . . .
H13A H 0.2800 0.3533 0.5779 0.119 Uiso 1 1 calc R . .
H13B H 0.3553 0.4223 0.5748 0.119 Uiso 1 1 calc R . .
H13C H 0.3673 0.3361 0.6239 0.119 Uiso 1 1 calc R . .
C40 C -0.2214(3) 0.2242(3) 0.5485(5) 0.096(2) Uani 1 1 d . . .
H40A H -0.2010 0.2659 0.5870 0.144 Uiso 1 1 calc R . .
H40B H -0.2758 0.2000 0.5663 0.144 Uiso 1 1 calc R . .
H40C H -0.2296 0.2525 0.4979 0.144 Uiso 1 1 calc R . .
C29 C -0.0311(3) 0.4911(3) 0.3859(3) 0.0618(14) Uani 1 1 d . . .
H29 H -0.0156 0.4659 0.3374 0.074 Uiso 1 1 calc R . .
Cl1 Cl 0.14712(9) 0.36451(9) 0.28346(9) 0.0779(4) Uani 1 1 d . . .
C18 C 0.5081(2) 0.6439(2) 0.3617(3) 0.0438(10) Uani 1 1 d . . .
C21 C 0.5750(3) 0.5730(3) 0.3468(6) 0.126(3) Uani 1 1 d . . .
H21A H 0.5779 0.5353 0.3925 0.188 Uiso 1 1 calc R . .
H21B H 0.6311 0.5991 0.3378 0.188 Uiso 1 1 calc R . .
H21C H 0.5584 0.5398 0.3007 0.188 Uiso 1 1 calc R . .
C20 C 0.5336(3) 0.6953(5) 0.4344(4) 0.120(3) Uani 1 1 d . . .
H20A H 0.4893 0.7377 0.4459 0.179 Uiso 1 1 calc R . .
H20B H 0.5880 0.7244 0.4247 0.179 Uiso 1 1 calc R . .
H20C H 0.5398 0.6566 0.4792 0.179 Uiso 1 1 calc R . .
C19 C 0.5089(3) 0.7021(4) 0.2899(4) 0.0889(18) Uani 1 1 d . . .
H19A H 0.5672 0.7225 0.2806 0.133 Uiso 1 1 calc R . .
H19B H 0.4711 0.7509 0.2990 0.133 Uiso 1 1 calc R . .
H19C H 0.4890 0.6700 0.2441 0.133 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 N1 1.852(3) . ?
Co1 N2 1.858(3) . ?
Co1 O2 1.868(2) . ?
Co1 O1 1.872(2) . ?
Co1 Cl1 2.2753(15) . ?
O2 C23 1.295(4) . ?
C9 C10 1.370(7) . ?
C9 C8 1.396(6) . ?
O1 C2 1.291(4) . ?
C10 C11 1.369(8) . ?
C16 C14 1.532(6) . ?
C5 C6 1.350(5) . ?
C5 C4 1.437(5) . ?
C5 C18 1.540(5) . ?
C31 C30 1.330(8) . ?
C31 C32 1.371(9) . ?
C32 C33 1.421(7) . ?
N1 C1 1.345(4) . ?
N1 C7 1.436(4) . ?
C14 C15 1.516(6) . ?
C14 C17 1.521(5) . ?
C14 C3 1.529(5) . ?
C24 C25 1.370(5) . ?
C24 C23 1.425(5) . ?
C24 C35 1.535(5) . ?
C25 C26 1.439(5) . ?
C39 C41 1.518(7) . ?
C39 C40 1.522(6) . ?
C39 C42 1.537(7) . ?
C39 C26 1.541(5) . ?
C12 C7 1.377(6) . ?
C12 C11 1.404(6) . ?
C12 C13 1.496(7) . ?
N2 C22 1.352(4) . ?
N2 C28 1.451(4) . ?
C27 C26 1.357(5) . ?
C27 C22 1.405(5) . ?
C3 C4 1.370(5) . ?
C3 C2 1.434(4) . ?
C6 C1 1.414(4) . ?
C33 C28 1.360(7) . ?
C33 C34 1.478(7) . ?
C7 C8 1.365(6) . ?
C30 C29 1.363(6) . ?
C36 C35 1.510(6) . ?
C1 C2 1.446(4) . ?
C37 C35 1.520(6) . ?
C28 C29 1.413(7) . ?
C35 C38 1.535(6) . ?
C22 C23 1.432(5) . ?
C18 C19 1.496(7) . ?
C18 C20 1.501(7) . ?
C18 C21 1.516(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 158.11(17) . . ?
N1 Co1 O2 93.89(11) . . ?
N2 Co1 O2 83.50(11) . . ?
N1 Co1 O1 83.60(10) . . ?
N2 Co1 O1 94.35(11) . . ?
O2 Co1 O1 167.75(14) . . ?
N1 Co1 Cl1 101.65(13) . . ?
N2 Co1 Cl1 100.24(12) . . ?
O2 Co1 Cl1 96.40(11) . . ?
O1 Co1 Cl1 95.85(10) . . ?
C23 O2 Co1 114.2(2) . . ?
C10 C9 C8 118.1(5) . . ?
C2 O1 Co1 113.9(2) . . ?
C9 C10 C11 122.2(4) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 C18 123.4(3) . . ?
C4 C5 C18 117.9(3) . . ?
C30 C31 C32 121.9(5) . . ?
C31 C32 C33 119.4(6) . . ?
C1 N1 C7 119.4(3) . . ?
C1 N1 Co1 115.0(2) . . ?
C7 N1 Co1 125.4(2) . . ?
C15 C14 C17 108.1(4) . . ?
C15 C14 C3 109.7(3) . . ?
C17 C14 C3 111.7(3) . . ?
C15 C14 C16 110.8(3) . . ?
C17 C14 C16 107.5(4) . . ?
C3 C14 C16 109.0(3) . . ?
C25 C24 C23 115.4(3) . . ?
C25 C24 C35 123.4(3) . . ?
C23 C24 C35 121.2(3) . . ?
C24 C25 C26 125.2(3) . . ?
C41 C39 C40 108.5(5) . . ?
C41 C39 C42 110.2(4) . . ?
C40 C39 C42 108.4(5) . . ?
C41 C39 C26 109.4(4) . . ?
C40 C39 C26 111.5(3) . . ?
C42 C39 C26 108.9(4) . . ?
C7 C12 C11 117.6(4) . . ?
C7 C12 C13 122.5(4) . . ?
C11 C12 C13 119.9(5) . . ?
C22 N2 C28 121.5(3) . . ?
C22 N2 Co1 114.6(2) . . ?
C28 N2 Co1 123.8(2) . . ?
C26 C27 C22 119.2(3) . . ?
C4 C3 C2 115.4(3) . . ?
C4 C3 C14 124.3(3) . . ?
C2 C3 C14 120.3(3) . . ?
C10 C11 C12 119.8(5) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C39 122.8(3) . . ?
C25 C26 C39 118.7(3) . . ?
C5 C6 C1 120.0(3) . . ?
C28 C33 C32 117.4(5) . . ?
C28 C33 C34 122.4(4) . . ?
C32 C33 C34 120.3(5) . . ?
C3 C4 C5 125.5(3) . . ?
C8 C7 C12 122.3(4) . . ?
C8 C7 N1 119.3(4) . . ?
C12 C7 N1 118.2(4) . . ?
C31 C30 C29 121.2(6) . . ?
C7 C8 C9 119.9(5) . . ?
N1 C1 C6 128.5(3) . . ?
N1 C1 C2 111.0(3) . . ?
C6 C1 C2 120.5(3) . . ?
C33 C28 C29 121.9(4) . . ?
C33 C28 N2 121.2(4) . . ?
C29 C28 N2 116.8(4) . . ?
C36 C35 C37 109.0(4) . . ?
C36 C35 C38 109.6(4) . . ?
C37 C35 C38 107.5(4) . . ?
C36 C35 C24 109.7(4) . . ?
C37 C35 C24 110.0(4) . . ?
C38 C35 C24 111.0(4) . . ?
N2 C22 C27 127.2(3) . . ?
N2 C22 C23 111.3(3) . . ?
C27 C22 C23 121.4(3) . . ?
O2 C23 C24 124.4(3) . . ?
O2 C23 C22 115.4(3) . . ?
C24 C23 C22 120.1(3) . . ?
O1 C2 C3 124.6(3) . . ?
O1 C2 C1 115.4(3) . . ?
C3 C2 C1 120.0(3) . . ?
C30 C29 C28 118.1(5) . . ?
C19 C18 C20 109.6(5) . . ?
C19 C18 C21 106.9(5) . . ?
C20 C18 C21 109.5(5) . . ?
C19 C18 C5 111.8(3) . . ?
C20 C18 C5 107.8(4) . . ?
C21 C18 C5 111.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.041

