# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_160606e
_database_code_depnum_ccdc_archive 'CCDC 1573324'
_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2018-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33.50 H27.50 Co N2.50 O4.50 S2'
_chemical_formula_weight         660.13

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8606(5)
_cell_length_b                   14.7795(12)
_cell_length_c                   15.3504(13)
_cell_angle_alpha                105.944(2)
_cell_angle_beta                 102.760(2)
_cell_angle_gamma                100.5290(10)
_cell_volume                     1615.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5621
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             682
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.702
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7569
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8305
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             5621
_reflns_number_gt                3556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1106P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5621
_refine_ls_number_parameters     456
_refine_ls_number_restraints     1274
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1819
_refine_ls_wR_factor_gt          0.1664
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.86153(8) 0.71852(4) 0.14511(4) 0.0466(2) Uani 1 1 d . U . . .
N1 N 0.7697(6) 0.5874(3) 0.1689(3) 0.0642(11) Uani 1 1 d . U . . .
N2 N 0.8284(5) 0.6134(3) 0.0145(3) 0.0576(10) Uani 1 1 d . U . . .
N3 N 0.322(3) 0.6006(12) 0.4697(13) 0.127(5) Uani 0.304(7) 1 d D U P A 1
N3' N 0.247(4) 0.6110(17) 0.5227(19) 0.127(5) Uani 0.196(7) 1 d D U P A 2
O1 O 0.6165(4) 0.7552(2) 0.1277(2) 0.0533(8) Uani 1 1 d . U . . .
O2 O 0.8140(4) 0.8223(2) 0.0697(2) 0.0492(7) Uani 1 1 d . U . . .
O3 O 0.9963(4) 0.7942(2) 0.2977(2) 0.0539(8) Uani 1 1 d . U . . .
O4 O 1.1399(4) 0.7535(2) 0.1928(2) 0.0550(8) Uani 1 1 d . U . . .
O5 O 0.277(4) 0.6456(15) 0.6030(16) 0.177(7) Uani 0.304(7) 1 d D U P A 1
O5' O 0.457(5) 0.621(2) 0.462(3) 0.163(8) Uani 0.196(7) 1 d D U P A 2
S1 S 0.71537(15) 0.85995(9) -0.09853(8) 0.0488(3) Uani 1 1 d . U . . .
S2 S 1.13853(15) 0.85953(11) 0.49099(8) 0.0570(4) Uani 1 1 d . U . . .
C1 C 0.6570(6) 0.8053(3) 0.0774(3) 0.0418(10) Uani 1 1 d . U . . .
C2 C 0.5144(5) 0.8414(3) 0.0251(3) 0.0418(10) Uani 1 1 d . U . . .
C3 C 0.3613(6) 0.8454(3) 0.0570(3) 0.0479(11) Uani 1 1 d . U . . .
H3 H 0.3549 0.8280 0.1103 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2207(6) 0.8742(3) 0.0118(3) 0.0523(11) Uani 1 1 d . U . . .
H4 H 0.1206 0.8773 0.0343 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2310(6) 0.8985(4) -0.0675(3) 0.0552(12) Uani 1 1 d . U . . .
H5 H 0.1367 0.9182 -0.0988 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3784(6) 0.8940(3) -0.1015(3) 0.0515(11) Uani 1 1 d . U . . .
H6 H 0.3817 0.9105 -0.1555 0.062 Uiso 1 1 calc R U . . .
C7 C 0.5237(5) 0.8650(3) -0.0560(3) 0.0424(10) Uani 1 1 d . U . . .
C8 C 0.6460(6) 0.8837(4) -0.2097(3) 0.0538(12) Uani 1 1 d . U . . .
H8A H 0.5404 0.8331 -0.2523 0.065 Uiso 1 1 calc R U . . .
H8B H 0.6150 0.9457 -0.1983 0.065 Uiso 1 1 calc R U . . .
C9 C 0.7987(6) 0.8859(4) -0.2534(3) 0.0489(11) Uani 1 1 d . U . . .
C10 C 0.8408(7) 0.8016(4) -0.2978(4) 0.0640(14) Uani 1 1 d . U . . .
H10 H 0.7729 0.7418 -0.3005 0.077 Uiso 1 1 calc R U . . .
C11 C 0.9020(7) 0.9728(4) -0.2499(3) 0.0558(12) Uani 1 1 d . U . . .
H11 H 0.8789 1.0309 -0.2192 0.067 Uiso 1 1 calc R U . . .
C12 C 0.9808(7) 0.8039(4) 0.6618(4) 0.0641(13) Uani 1 1 d . U . . .
H12 H 1.0064 0.7459 0.6329 0.077 Uiso 1 1 calc R U . . .
C13 C 1.0419(7) 0.9748(4) 0.7078(3) 0.0593(13) Uani 1 1 d . U . . .
H13 H 1.1089 1.0343 0.7094 0.071 Uiso 1 1 calc R U . . .
C14 C 1.0830(6) 0.8904(4) 0.6636(3) 0.0518(12) Uani 1 1 d . U . . .
C15 C 1.2345(6) 0.8941(4) 0.6186(3) 0.0616(13) Uani 1 1 d . U . . .
H15A H 1.3043 0.8496 0.6332 0.074 Uiso 1 1 calc R U . . .
H15B H 1.3142 0.9594 0.6431 0.074 Uiso 1 1 calc R U . . .
C16 C 1.3322(6) 0.8569(4) 0.4509(3) 0.0486(11) Uani 1 1 d . U . . .
C17 C 1.5068(6) 0.8887(4) 0.5144(3) 0.0644(14) Uani 1 1 d . U . . .
H17 H 1.5212 0.9133 0.5789 0.077 Uiso 1 1 calc R U . . .
C18 C 1.6561(6) 0.8842(4) 0.4830(4) 0.0645(14) Uani 1 1 d . U . . .
H18 H 1.7699 0.9062 0.5267 0.077 Uiso 1 1 calc R U . . .
C19 C 1.6415(6) 0.8478(4) 0.3879(3) 0.0592(13) Uani 1 1 d . U . . .
H19 H 1.7435 0.8435 0.3674 0.071 Uiso 1 1 calc R U . . .
C20 C 1.4741(6) 0.8183(4) 0.3249(3) 0.0522(11) Uani 1 1 d . U . . .
H20 H 1.4633 0.7946 0.2607 0.063 Uiso 1 1 calc R U . . .
C21 C 1.3188(5) 0.8225(3) 0.3533(3) 0.0427(10) Uani 1 1 d . U . . .
C22 C 1.1411(6) 0.7887(3) 0.2776(3) 0.0430(10) Uani 1 1 d . U . . .
C23 C 0.7436(9) 0.5798(5) 0.2491(5) 0.0872(17) Uani 1 1 d . U . . .
H23 H 0.7702 0.6360 0.3009 0.105 Uiso 1 1 calc R U . . .
C24 C 0.6776(11) 0.4902(6) 0.2580(6) 0.114(2) Uani 1 1 d . U . . .
H24 H 0.6622 0.4857 0.3152 0.137 Uiso 1 1 calc R U . . .
C25 C 0.6362(10) 0.4098(6) 0.1818(6) 0.112(2) Uani 1 1 d . U . . .
H25 H 0.5908 0.3493 0.1867 0.135 Uiso 1 1 calc R U . . .
C26 C 0.6590(9) 0.4150(5) 0.0991(6) 0.0930(19) Uani 1 1 d . U . . .
H26 H 0.6285 0.3591 0.0467 0.112 Uiso 1 1 calc R U . . .
C27 C 0.7297(7) 0.5065(4) 0.0935(5) 0.0682(14) Uani 1 1 d . U . . .
C28 C 0.7644(7) 0.5203(4) 0.0077(4) 0.0649(14) Uani 1 1 d . U . . .
C29 C 0.7375(8) 0.4445(5) -0.0754(5) 0.0808(17) Uani 1 1 d . U . . .
H29 H 0.6922 0.3803 -0.0795 0.097 Uiso 1 1 calc R U . . .
C30 C 0.7775(9) 0.4649(5) -0.1493(5) 0.096(2) Uani 1 1 d . U . . .
H30 H 0.7605 0.4148 -0.2051 0.115 Uiso 1 1 calc R U . . .
C31 C 0.8441(9) 0.5602(5) -0.1424(5) 0.0875(18) Uani 1 1 d . U . . .
H31 H 0.8744 0.5754 -0.1929 0.105 Uiso 1 1 calc R U . . .
C32 C 0.8646(7) 0.6320(4) -0.0596(4) 0.0672(14) Uani 1 1 d . U . . .
H32 H 0.9057 0.6966 -0.0554 0.081 Uiso 1 1 calc R U . . .
C33 C 0.395(3) 0.6356(14) 0.5626(15) 0.148(7) Uani 0.304(7) 1 d D U P A 1
H33 H 0.5180 0.6506 0.5929 0.178 Uiso 0.304(7) 1 calc R U P A 1
C34 C 0.445(4) 0.585(2) 0.411(2) 0.169(8) Uani 0.304(7) 1 d D U P A 1
H34A H 0.4889 0.5305 0.4172 0.254 Uiso 0.304(7) 1 d R U P A 1
H34B H 0.5441 0.6422 0.4317 0.254 Uiso 0.304(7) 1 d R U P A 1
H34C H 0.3824 0.5725 0.3455 0.254 Uiso 0.304(7) 1 d R U P A 1
C35 C 0.132(3) 0.578(2) 0.4212(18) 0.162(8) Uani 0.304(7) 1 d D U P A 1
H35A H 0.1192 0.5666 0.3551 0.243 Uiso 0.304(7) 1 d R U P A 1
H35B H 0.0856 0.6322 0.4457 0.243 Uiso 0.304(7) 1 d R U P A 1
H35C H 0.0670 0.5209 0.4295 0.243 Uiso 0.304(7) 1 d R U P A 1
C33' C 0.291(5) 0.583(2) 0.4433(19) 0.129(7) Uani 0.196(7) 1 d D U P A 2
H33' H 0.2146 0.5432 0.3845 0.155 Uiso 0.196(7) 1 calc R U P A 2
C34' C 0.063(4) 0.581(3) 0.528(3) 0.178(10) Uani 0.196(7) 1 d D U P A 2
H34D H 0.0688 0.5883 0.5931 0.267 Uiso 0.196(7) 1 d R U P A 2
H34E H 0.0188 0.5138 0.4907 0.267 Uiso 0.196(7) 1 d R U P A 2
H34F H -0.0159 0.6174 0.5056 0.267 Uiso 0.196(7) 1 d R U P A 2
C35' C 0.384(5) 0.674(4) 0.611(2) 0.160(10) Uani 0.196(7) 1 d D U P A 2
H35D H 0.4439 0.6350 0.6413 0.239 Uiso 0.196(7) 1 calc R U P A 2
H35E H 0.3261 0.7099 0.6531 0.239 Uiso 0.196(7) 1 calc R U P A 2
H35F H 0.4705 0.7191 0.5979 0.239 Uiso 0.196(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.064(3) . ?
Co1 O1 2.076(3) . ?
Co1 N1 2.099(4) . ?
Co1 N2 2.100(4) . ?
Co1 O2 2.197(3) . ?
Co1 O3 2.211(3) . ?
N1 C23 1.323(7) . ?
N1 C27 1.346(7) . ?
N2 C32 1.317(7) . ?
N2 C28 1.342(7) . ?
N3 C33 1.324(9) . ?
N3 C35 1.439(9) . ?
N3 C34 1.470(9) . ?
N3' C33' 1.320(9) . ?
N3' C34' 1.458(9) . ?
N3' C35' 1.475(10) . ?
O1 C1 1.258(5) . ?
O2 C1 1.252(5) . ?
O3 C22 1.254(5) . ?
O4 C22 1.260(5) . ?
O5 C33 1.237(10) . ?
O5' C33' 1.249(10) . ?
S1 C7 1.775(4) . ?
S1 C8 1.823(4) . ?
S2 C16 1.766(4) . ?
S2 C15 1.823(5) . ?
C1 C2 1.498(6) . ?
C2 C7 1.394(6) . ?
C2 C3 1.402(6) . ?
C3 C4 1.372(6) . ?
C4 C5 1.375(6) . ?
C5 C6 1.377(6) . ?
C6 C7 1.402(6) . ?
C8 C9 1.498(6) . ?
C9 C11 1.368(7) . ?
C9 C10 1.383(7) . ?
C10 C12 1.377(7) 1_554 ?
C11 C13 1.395(7) 1_554 ?
C12 C14 1.370(7) . ?
C12 C10 1.377(7) 1_556 ?
C13 C14 1.378(7) . ?
C13 C11 1.395(7) 1_556 ?
C14 C15 1.502(6) . ?
C16 C17 1.406(6) . ?
C16 C21 1.416(6) . ?
C17 C18 1.369(6) . ?
C18 C19 1.380(7) . ?
C19 C20 1.361(6) . ?
C20 C21 1.390(6) . ?
C21 C22 1.503(6) . ?
C23 C24 1.386(9) . ?
C24 C25 1.346(10) . ?
C25 C26 1.341(10) . ?
C26 C27 1.398(8) . ?
C27 C28 1.462(8) . ?
C28 C29 1.393(8) . ?
C29 C30 1.336(9) . ?
C30 C31 1.376(9) . ?
C31 C32 1.370(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
O4 Co1 O1 152.33(14) . . ?
O4 Co1 N1 105.99(15) . . ?
O1 Co1 N1 95.94(14) . . ?
O4 Co1 N2 97.77(14) . . ?
O1 Co1 N2 103.39(14) . . ?
N1 Co1 N2 77.45(18) . . ?
O4 Co1 O2 102.39(12) . . ?
O1 Co1 O2 61.05(11) . . ?
N1 Co1 O2 149.70(14) . . ?
N2 Co1 O2 88.51(14) . . ?
O4 Co1 O3 61.15(11) . . ?
O1 Co1 O3 102.31(12) . . ?
N1 Co1 O3 91.62(15) . . ?
N2 Co1 O3 152.93(14) . . ?
O2 Co1 O3 111.47(12) . . ?
C23 N1 C27 119.5(5) . . ?
C23 N1 Co1 125.4(4) . . ?
C27 N1 Co1 115.1(4) . . ?
C32 N2 C28 118.6(5) . . ?
C32 N2 Co1 125.3(4) . . ?
C28 N2 Co1 116.1(4) . . ?
C33 N3 C35 125.9(12) . . ?
C33 N3 C34 117.2(12) . . ?
C35 N3 C34 116.9(10) . . ?
C33' N3' C34' 122.9(14) . . ?
C33' N3' C35' 120.8(13) . . ?
C34' N3' C35' 116.3(10) . . ?
C1 O1 Co1 91.8(3) . . ?
C1 O2 Co1 86.5(2) . . ?
C22 O3 Co1 86.0(3) . . ?
C22 O4 Co1 92.5(3) . . ?
C7 S1 C8 102.1(2) . . ?
C16 S2 C15 101.9(2) . . ?
O2 C1 O1 119.9(4) . . ?
O2 C1 C2 120.8(4) . . ?
O1 C1 C2 119.3(4) . . ?
C7 C2 C3 119.7(4) . . ?
C7 C2 C1 122.9(4) . . ?
C3 C2 C1 117.3(4) . . ?
C4 C3 C2 121.6(4) . . ?
C3 C4 C5 118.5(4) . . ?
C4 C5 C6 121.2(4) . . ?
C5 C6 C7 121.0(4) . . ?
C2 C7 C6 117.9(4) . . ?
C2 C7 S1 120.6(3) . . ?
C6 C7 S1 121.5(3) . . ?
C9 C8 S1 108.8(3) . . ?
C11 C9 C10 117.8(4) . . ?
C11 C9 C8 120.4(4) . . ?
C10 C9 C8 121.8(4) . . ?
C12 C10 C9 121.7(5) 1_554 . ?
C9 C11 C13 120.4(5) . 1_554 ?
C14 C12 C10 120.9(5) . 1_556 ?
C14 C13 C11 121.4(5) . 1_556 ?
C12 C14 C13 117.8(4) . . ?
C12 C14 C15 121.6(5) . . ?
C13 C14 C15 120.6(5) . . ?
C14 C15 S2 108.7(3) . . ?
C17 C16 C21 116.8(4) . . ?
C17 C16 S2 121.6(4) . . ?
C21 C16 S2 121.5(3) . . ?
C18 C17 C16 121.3(5) . . ?
C17 C18 C19 121.5(4) . . ?
C20 C19 C18 118.3(4) . . ?
C19 C20 C21 122.2(4) . . ?
C20 C21 C16 119.7(4) . . ?
C20 C21 C22 117.7(4) . . ?
C16 C21 C22 122.6(4) . . ?
O3 C22 O4 120.2(4) . . ?
O3 C22 C21 121.3(4) . . ?
O4 C22 C21 118.5(4) . . ?
N1 C23 C24 121.7(7) . . ?
C25 C24 C23 118.3(8) . . ?
C26 C25 C24 121.5(7) . . ?
C25 C26 C27 118.5(7) . . ?
N1 C27 C26 120.5(6) . . ?
N1 C27 C28 116.5(5) . . ?
C26 C27 C28 123.0(6) . . ?
N2 C28 C29 121.1(6) . . ?
N2 C28 C27 114.9(5) . . ?
C29 C28 C27 124.0(6) . . ?
C30 C29 C28 119.3(6) . . ?
C29 C30 C31 119.8(6) . . ?
C32 C31 C30 118.4(7) . . ?
N2 C32 C31 122.8(6) . . ?
O5 C33 N3 110.2(15) . . ?
O5' C33' N3' 106.8(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 O1 8.3(4) . . . . ?
Co1 O2 C1 C2 -169.8(4) . . . . ?
Co1 O1 C1 O2 -8.8(4) . . . . ?
Co1 O1 C1 C2 169.4(3) . . . . ?
O2 C1 C2 C7 22.2(7) . . . . ?
O1 C1 C2 C7 -155.9(4) . . . . ?
O2 C1 C2 C3 -161.7(4) . . . . ?
O1 C1 C2 C3 20.1(6) . . . . ?
C7 C2 C3 C4 -1.5(7) . . . . ?
C1 C2 C3 C4 -177.7(4) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C3 C2 C7 C6 1.3(6) . . . . ?
C1 C2 C7 C6 177.2(4) . . . . ?
C3 C2 C7 S1 -179.6(3) . . . . ?
C1 C2 C7 S1 -3.7(6) . . . . ?
C5 C6 C7 C2 -0.4(7) . . . . ?
C5 C6 C7 S1 -179.5(4) . . . . ?
C8 S1 C7 C2 174.0(4) . . . . ?
C8 S1 C7 C6 -6.9(4) . . . . ?
C7 S1 C8 C9 177.7(3) . . . . ?
S1 C8 C9 C11 -104.1(4) . . . . ?
S1 C8 C9 C10 75.6(5) . . . . ?
C11 C9 C10 C12 -0.5(7) . . . 1_554 ?
C8 C9 C10 C12 179.7(5) . . . 1_554 ?
C10 C9 C11 C13 1.5(7) . . . 1_554 ?
C8 C9 C11 C13 -178.7(4) . . . 1_554 ?
C10 C12 C14 C13 0.5(7) 1_556 . . . ?
C10 C12 C14 C15 -179.1(5) 1_556 . . . ?
C11 C13 C14 C12 0.5(7) 1_556 . . . ?
C11 C13 C14 C15 -179.9(4) 1_556 . . . ?
C12 C14 C15 S2 77.5(5) . . . . ?
C13 C14 C15 S2 -102.1(5) . . . . ?
C16 S2 C15 C14 -174.7(4) . . . . ?
C15 S2 C16 C17 -7.0(5) . . . . ?
C15 S2 C16 C21 172.9(4) . . . . ?
C21 C16 C17 C18 -1.5(8) . . . . ?
S2 C16 C17 C18 178.3(4) . . . . ?
C16 C17 C18 C19 -0.4(9) . . . . ?
C17 C18 C19 C20 1.6(9) . . . . ?
C18 C19 C20 C21 -1.0(8) . . . . ?
C19 C20 C21 C16 -1.0(7) . . . . ?
C19 C20 C21 C22 179.5(4) . . . . ?
C17 C16 C21 C20 2.2(7) . . . . ?
S2 C16 C21 C20 -177.7(4) . . . . ?
C17 C16 C21 C22 -178.4(4) . . . . ?
S2 C16 C21 C22 1.8(7) . . . . ?
Co1 O3 C22 O4 3.7(4) . . . . ?
Co1 O3 C22 C21 -175.6(4) . . . . ?
Co1 O4 C22 O3 -3.9(4) . . . . ?
Co1 O4 C22 C21 175.3(3) . . . . ?
C20 C21 C22 O3 -176.9(4) . . . . ?
C16 C21 C22 O3 3.6(7) . . . . ?
C20 C21 C22 O4 3.8(6) . . . . ?
C16 C21 C22 O4 -175.7(4) . . . . ?
C27 N1 C23 C24 0.7(9) . . . . ?
Co1 N1 C23 C24 178.2(5) . . . . ?
N1 C23 C24 C25 -1.4(12) . . . . ?
C23 C24 C25 C26 0.6(13) . . . . ?
C24 C25 C26 C27 0.9(12) . . . . ?
C23 N1 C27 C26 0.8(8) . . . . ?
Co1 N1 C27 C26 -176.9(4) . . . . ?
C23 N1 C27 C28 -179.1(5) . . . . ?
Co1 N1 C27 C28 3.1(6) . . . . ?
C25 C26 C27 N1 -1.6(10) . . . . ?
C25 C26 C27 C28 178.4(6) . . . . ?
C32 N2 C28 C29 0.4(7) . . . . ?
Co1 N2 C28 C29 -179.8(4) . . . . ?
C32 N2 C28 C27 179.5(4) . . . . ?
Co1 N2 C28 C27 -0.8(6) . . . . ?
N1 C27 C28 N2 -1.6(7) . . . . ?
C26 C27 C28 N2 178.5(5) . . . . ?
N1 C27 C28 C29 177.4(5) . . . . ?
C26 C27 C28 C29 -2.5(9) . . . . ?
N2 C28 C29 C30 0.5(9) . . . . ?
C27 C28 C29 C30 -178.4(6) . . . . ?
C28 C29 C30 C31 -0.2(10) . . . . ?
C29 C30 C31 C32 -1.1(10) . . . . ?
C28 N2 C32 C31 -1.8(8) . . . . ?
Co1 N2 C32 C31 178.5(4) . . . . ?
C30 C31 C32 N2 2.1(9) . . . . ?
C35 N3 C33 O5 0.8(7) . . . . ?
C34 N3 C33 O5 179.3(6) . . . . ?
C34' N3' C33' O5' 180.0(6) . . . . ?
C35' N3' C33' O5' -0.5(6) . . . . ?

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_160725c
_database_code_depnum_ccdc_archive 'CCDC 1573325'
_audit_update_record             
;
2017-09-08 deposited with the CCDC.
2018-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H50 Co N8 O10 S2'
_chemical_formula_weight         997.99

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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   7.7010(7)
_cell_length_b                   12.9821(11)
_cell_length_c                   13.5089(12)
_cell_angle_alpha                81.822(2)
_cell_angle_beta                 73.7140(10)
_cell_angle_gamma                74.0820(10)
_cell_volume                     1243.53(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1221
_cell_measurement_theta_min      2.349
_cell_measurement_theta_max      21.953

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             521
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_T_max  0.9388
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            6376
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4312
_reflns_number_gt                2602
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1205P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4312
_refine_ls_number_parameters     297
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2222
_refine_ls_wR_factor_gt          0.2025
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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 0.0000 0.0000 1.0000 0.0329(3) Uani 1 2 d S . .
N1 N 0.0132(6) 0.3349(4) 0.3630(4) 0.0529(13) Uani 1 1 d . . .
N2 N 0.0286(6) 0.0417(4) 0.8349(3) 0.0399(11) Uani 1 1 d . . .
N3 N 0.1845(6) 0.0406(4) 0.6693(3) 0.0410(11) Uani 1 1 d . . .
O1 O 0.4194(5) 0.1266(4) 0.0861(3) 0.0617(12) Uani 1 1 d . . .
O2 O 0.5418(5) 0.2110(3) 0.1693(3) 0.0506(10) Uani 1 1 d . . .
O4 O 0.1295(6) -0.1578(4) 0.9705(4) 0.0478(11) Uani 1 1 d . . .
O5 O 0.2678(5) 0.0297(3) 0.9747(3) 0.0399(9) Uani 1 1 d D . .
S1 S 0.36113(19) 0.35148(12) 0.31939(12) 0.0492(4) Uani 1 1 d . . .
C1 C 0.4073(7) 0.1866(4) 0.1538(4) 0.0365(12) Uani 1 1 d . . .
C2 C 0.2166(7) 0.2291(4) 0.2238(4) 0.0346(12) Uani 1 1 d . . .
C3 C 0.0634(8) 0.1989(5) 0.2136(4) 0.0470(14) Uani 1 1 d . . .
H3 H 0.0794 0.1533 0.1628 0.056 Uiso 1 1 calc R . .
C4 C -0.1111(8) 0.2350(5) 0.2766(5) 0.0573(17) Uani 1 1 d . . .
H4A H -0.2140 0.2155 0.2692 0.069 Uiso 1 1 calc R . .
C5 C -0.1275(8) 0.3014(5) 0.3514(5) 0.0610(18) Uani 1 1 d . . .
H5 H -0.2443 0.3242 0.3965 0.073 Uiso 1 1 calc R . .
C6 C 0.1831(7) 0.3009(4) 0.3003(4) 0.0394(13) Uani 1 1 d . . .
C7 C 0.2284(9) 0.4381(6) 0.4252(5) 0.068(2) Uani 1 1 d . . .
H7A H 0.1459 0.5010 0.4004 0.082 Uiso 1 1 calc R . .
H7B H 0.1535 0.3995 0.4798 0.082 Uiso 1 1 calc R . .
C8 C 0.3667(8) 0.4703(5) 0.4649(5) 0.0517(16) Uani 1 1 d . . .
C9 C 0.4420(9) 0.5537(6) 0.4157(5) 0.0653(19) Uani 1 1 d . . .
H9 H 0.4044 0.5914 0.3583 0.078 Uiso 1 1 calc R . .
C10 C 0.4237(9) 0.4172(6) 0.5485(6) 0.0655(19) Uani 1 1 d . . .
H10 H 0.3735 0.3606 0.5829 0.079 Uiso 1 1 calc R . .
C11 C 0.3597(8) 0.0918(5) 0.4970(4) 0.0449(14) Uani 1 1 d . . .
H11 H 0.2647 0.1538 0.4953 0.054 Uiso 1 1 calc R . .
C12 C 0.4849(8) -0.0733(5) 0.5866(4) 0.0429(14) Uani 1 1 d . . .
H12 H 0.4751 -0.1219 0.6443 0.051 Uiso 1 1 calc R . .
C13 C 0.3439(7) 0.0200(5) 0.5821(4) 0.0428(14) Uani 1 1 d . . .
C14 C 0.1931(8) 0.0192(5) 0.7694(4) 0.0436(14) Uani 1 1 d . . .
H14 H 0.3040 -0.0085 0.7893 0.052 Uiso 1 1 calc R . .
C15 C -0.0967(7) 0.0809(4) 0.7743(4) 0.0357(12) Uani 1 1 d . . .
C16 C -0.0007(7) 0.0798(4) 0.6708(4) 0.0390(13) Uani 1 1 d . . .
C17 C -0.0942(9) 0.1101(5) 0.5924(4) 0.0545(16) Uani 1 1 d . . .
H17 H -0.0296 0.1074 0.5231 0.065 Uiso 1 1 calc R . .
C18 C -0.2856(9) 0.1440(6) 0.6219(5) 0.0594(17) Uani 1 1 d . . .
H18 H -0.3514 0.1648 0.5712 0.071 Uiso 1 1 calc R . .
C19 C -0.3831(9) 0.1479(6) 0.7248(5) 0.0638(18) Uani 1 1 d . . .
H19 H -0.5124 0.1725 0.7420 0.077 Uiso 1 1 calc R . .
C20 C -0.2898(8) 0.1152(5) 0.8038(4) 0.0488(15) Uani 1 1 d . . .
H20 H -0.3548 0.1166 0.8731 0.059 Uiso 1 1 calc R . .
H4C H 0.257(12) -0.185(6) 0.924(6) 0.11(3) Uiso 1 1 d . . .
H4B H 0.101(9) -0.200(5) 1.008(5) 0.04(2) Uiso 1 1 d . . .
H5A H 0.287(8) 0.074(4) 1.008(4) 0.046(17) Uiso 1 1 d . . .
O6 O 1.0132(18) 0.6710(9) 0.0946(9) 0.223(5) Uiso 1 1 d . . .
C51 C 0.847(3) 0.6779(14) 0.0681(13) 0.194(6) Uiso 1 1 d . . .
H51 H 0.7909 0.7364 0.0297 0.232 Uiso 1 1 calc R . .
N5 N 0.776(2) 0.5928(14) 0.1030(12) 0.209(5) Uiso 1 1 d . . .
C48 C 0.853(3) 0.4996(16) 0.1602(15) 0.250(8) Uiso 1 1 d . . .
H48A H 0.8873 0.4385 0.1199 0.375 Uiso 1 1 calc R . .
H48B H 0.7619 0.4886 0.2232 0.375 Uiso 1 1 calc R . .
H48C H 0.9615 0.5086 0.1762 0.375 Uiso 1 1 calc R . .
C47 C 0.608(3) 0.5912(18) 0.0700(18) 0.304(11) Uiso 1 1 d . . .
H47A H 0.5990 0.5184 0.0738 0.456 Uiso 1 1 calc R . .
H47B H 0.6191 0.6216 0.0001 0.456 Uiso 1 1 calc R . .
H47C H 0.4989 0.6324 0.1146 0.456 Uiso 1 1 calc R . .
H5B H 0.371(8) -0.035(4) 0.962(6) 0.12(3) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.059(4) . ?
Co1 O4 2.059(4) 2_557 ?
Co1 O5 2.127(4) 2_557 ?
Co1 O5 2.127(4) . ?
Co1 N2 2.183(4) 2_557 ?
Co1 N2 2.183(4) . ?
N1 C5 1.327(7) . ?
N1 C6 1.339(7) . ?
N2 C14 1.310(7) . ?
N2 C15 1.383(6) . ?
N3 C14 1.357(6) . ?
N3 C16 1.371(6) . ?
N3 C13 1.437(6) . ?
O1 C1 1.251(6) . ?
O2 C1 1.240(6) . ?
O4 H4C 1.00(9) . ?
O4 H4B 0.73(6) . ?
O5 H5A 0.84(5) . ?
O5 H5B 0.980(10) . ?
S1 C6 1.765(5) . ?
S1 C7 1.833(6) . ?
C1 C2 1.510(7) . ?
C2 C3 1.387(7) . ?
C2 C6 1.413(7) . ?
C3 C4 1.370(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(8) . ?
C4 H4A 0.9300 . ?
C5 H5 0.9300 . ?
C7 C8 1.492(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.354(9) . ?
C8 C9 1.368(9) . ?
C9 C10 1.412(9) 2_666 ?
C9 H9 0.9300 . ?
C10 C9 1.412(9) 2_666 ?
C10 H10 0.9300 . ?
C11 C13 1.372(7) . ?
C11 C12 1.388(7) 2_656 ?
C11 H11 0.9300 . ?
C12 C11 1.388(7) 2_656 ?
C12 C13 1.394(8) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.387(7) . ?
C15 C20 1.387(7) . ?
C16 C17 1.395(7) . ?
C17 C18 1.375(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.403(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
O6 C51 1.400(17) . ?
C51 N5 1.332(17) . ?
C51 H51 0.9300 . ?
N5 C48 1.416(18) . ?
N5 C47 1.49(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O4 180.000(1) . 2_557 ?
O4 Co1 O5 91.33(18) . 2_557 ?
O4 Co1 O5 88.67(17) 2_557 2_557 ?
O4 Co1 O5 88.67(18) . . ?
O4 Co1 O5 91.33(18) 2_557 . ?
O5 Co1 O5 180.0 2_557 . ?
O4 Co1 N2 89.93(18) . 2_557 ?
O4 Co1 N2 90.07(18) 2_557 2_557 ?
O5 Co1 N2 86.35(14) 2_557 2_557 ?
O5 Co1 N2 93.65(14) . 2_557 ?
O4 Co1 N2 90.07(18) . . ?
O4 Co1 N2 89.93(18) 2_557 . ?
O5 Co1 N2 93.65(14) 2_557 . ?
O5 Co1 N2 86.35(14) . . ?
N2 Co1 N2 180.000(1) 2_557 . ?
C5 N1 C6 118.9(5) . . ?
C14 N2 C15 105.2(4) . . ?
C14 N2 Co1 120.3(4) . . ?
C15 N2 Co1 134.2(3) . . ?
C14 N3 C16 106.7(4) . . ?
C14 N3 C13 124.2(4) . . ?
C16 N3 C13 129.1(4) . . ?
Co1 O4 H4C 126(4) . . ?
Co1 O4 H4B 119(5) . . ?
H4C O4 H4B 111(7) . . ?
Co1 O5 H5A 122(4) . . ?
Co1 O5 H5B 114(5) . . ?
H5A O5 H5B 114(6) . . ?
C6 S1 C7 100.6(3) . . ?
O2 C1 O1 124.5(5) . . ?
O2 C1 C2 117.8(4) . . ?
O1 C1 C2 117.7(4) . . ?
C3 C2 C6 116.9(5) . . ?
C3 C2 C1 119.9(4) . . ?
C6 C2 C1 123.2(4) . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 117.2(5) . . ?
C3 C4 H4A 121.4 . . ?
C5 C4 H4A 121.4 . . ?
N1 C5 C4 123.9(6) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N1 C6 C2 121.7(5) . . ?
N1 C6 S1 115.8(4) . . ?
C2 C6 S1 122.4(4) . . ?
C8 C7 S1 107.1(4) . . ?
C8 C7 H7A 110.3 . . ?
S1 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
S1 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C10 C8 C9 118.4(6) . . ?
C10 C8 C7 121.3(6) . . ?
C9 C8 C7 120.3(7) . . ?
C8 C9 C10 120.5(6) . 2_666 ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 2_666 . ?
C8 C10 C9 121.2(7) . 2_666 ?
C8 C10 H10 119.4 . . ?
C9 C10 H10 119.4 2_666 . ?
C13 C11 C12 121.0(5) . 2_656 ?
C13 C11 H11 119.5 . . ?
C12 C11 H11 119.5 2_656 . ?
C11 C12 C13 118.4(5) 2_656 . ?
C11 C12 H12 120.8 2_656 . ?
C13 C12 H12 120.8 . . ?
C11 C13 C12 120.5(5) . . ?
C11 C13 N3 120.8(5) . . ?
C12 C13 N3 118.6(5) . . ?
N2 C14 N3 112.9(5) . . ?
N2 C14 H14 123.6 . . ?
N3 C14 H14 123.6 . . ?
N2 C15 C16 109.5(4) . . ?
N2 C15 C20 129.5(5) . . ?
C16 C15 C20 121.0(5) . . ?
N3 C16 C15 105.8(4) . . ?
N3 C16 C17 132.6(5) . . ?
C15 C16 C17 121.5(5) . . ?
C18 C17 C16 117.4(5) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 C19 121.8(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 117.3(5) . . ?
C15 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
N5 C51 O6 113.7(17) . . ?
N5 C51 H51 123.1 . . ?
O6 C51 H51 123.1 . . ?
C51 N5 C48 127.1(18) . . ?
C51 N5 C47 116.2(19) . . ?
C48 N5 C47 116.4(18) . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.103
