# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_AX1392
_database_code_depnum_ccdc_archive 'CCDC 1864013'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-11-23 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            'C20 H32 Cl4 Co2 N4 S2'
_chemical_formula_weight         652.27

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'
S S 0.1246 0.1234 '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'
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                   7.6862(3)
_cell_length_b                   11.1085(4)
_cell_length_c                   17.7851(6)
_cell_angle_alpha                72.8236(10)
_cell_angle_beta                 88.0499(11)
_cell_angle_gamma                70.2746(10)
_cell_volume                     1362.03(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9841
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      30.59

_exptl_crystal_description       prism
_exptl_crystal_colour            blue-voilet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            54839
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6586
_reflns_number_gt                6112
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+0.5597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6586
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37318(19) 0.07071(13) 0.58068(8) 0.0231(3) Uani 1 1 d . . . . .
H1 H 0.4308 0.0883 0.5325 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4658(2) -0.04179(14) 0.64210(9) 0.0293(3) Uani 1 1 d . . . . .
H2B H 0.5852 -0.1001 0.6365 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3808(2) -0.06759(14) 0.71188(9) 0.0321(3) Uani 1 1 d . . . . .
H3 H 0.4415 -0.1439 0.7552 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2065(2) 0.01889(15) 0.71790(8) 0.0290(3) Uani 1 1 d . . . . .
H4B H 0.1456 0.0023 0.7653 0.035 Uiso 1 1 calc R U . . .
C5 C 0.12154(19) 0.13050(13) 0.65372(8) 0.0223(3) Uani 1 1 d . . . . .
C6 C -0.0650(2) 0.23305(15) 0.65761(8) 0.0282(3) Uani 1 1 d . . . . .
H6A H -0.1499 0.1857 0.6833 0.034 Uiso 1 1 calc R U . . .
H6B H -0.0495 0.2870 0.6907 0.034 Uiso 1 1 calc R U . . .
C7 C -0.29647(18) 0.29188(14) 0.54631(9) 0.0251(3) Uani 1 1 d . . . . .
H7A H -0.3684 0.3704 0.5023 0.030 Uiso 1 1 calc R U . . .
H7B H -0.3821 0.2737 0.5875 0.030 Uiso 1 1 calc R U . . .
C8 C -0.2161(2) 0.17089(14) 0.51652(9) 0.0264(3) Uani 1 1 d . . . . .
H8A H -0.3185 0.1555 0.4929 0.032 Uiso 1 1 calc R U . . .
H8B H -0.1560 0.0908 0.5619 0.032 Uiso 1 1 calc R U . . .
C9 C -0.1946(2) 0.28945(15) 0.35412(8) 0.0277(3) Uani 1 1 d . . . . .
H9A H -0.2776 0.2436 0.3440 0.033 Uiso 1 1 calc R U . . .
H9B H -0.2720 0.3778 0.3592 0.033 Uiso 1 1 calc R U . . .
C10 C -0.0720(3) 0.3074(3) 0.28784(11) 0.0657(7) Uani 1 1 d . . . . .
H10A H 0.0111 0.3513 0.2989 0.099 Uiso 1 1 calc R U . . .
H10B H -0.1482 0.3631 0.2387 0.099 Uiso 1 1 calc R U . . .
H10C H 0.0015 0.2196 0.2824 0.099 Uiso 1 1 calc R U . . .
C11 C 0.53289(19) 0.17279(14) 0.89312(8) 0.0243(3) Uani 1 1 d . . . . .
H11 H 0.5481 0.1123 0.9449 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4794(2) 0.13851(15) 0.83112(9) 0.0277(3) Uani 1 1 d . . . . .
H12 H 0.4566 0.0567 0.8401 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4600(2) 0.22646(15) 0.75557(9) 0.0285(3) Uani 1 1 d . . . . .
H13 H 0.4219 0.2063 0.7119 0.034 Uiso 1 1 calc R U . . .
C14 C 0.49691(19) 0.34396(14) 0.74457(8) 0.0254(3) Uani 1 1 d . . . . .
H14 H 0.4871 0.4044 0.6931 0.031 Uiso 1 1 calc R U . . .
C15 C 0.54846(18) 0.37247(13) 0.80968(8) 0.0208(2) Uani 1 1 d . . . . .
C16 C 0.5809(2) 0.50258(14) 0.80158(8) 0.0248(3) Uani 1 1 d . . . . .
H16A H 0.6531 0.5223 0.7552 0.030 Uiso 1 1 calc R U . . .
H16B H 0.4600 0.5765 0.7922 0.030 Uiso 1 1 calc R U . . .
C17 C 0.8813(2) 0.47081(17) 0.86588(9) 0.0345(3) Uani 1 1 d . . . . .
H17A H 0.9302 0.4956 0.9077 0.041 Uiso 1 1 calc R U . . .
H17B H 0.9013 0.5276 0.8142 0.041 Uiso 1 1 calc R U . . .
C18 C 0.9865(2) 0.32495(19) 0.87349(10) 0.0390(4) Uani 1 1 d . . . . .
H18A H 1.1203 0.3115 0.8704 0.047 Uiso 1 1 calc R U . . .
H18B H 0.9457 0.3031 0.8285 0.047 Uiso 1 1 calc R U . . .
C19 C 1.1109(2) 0.22310(18) 1.03345(10) 0.0353(3) Uani 1 1 d . . . . .
H19A H 1.2404 0.1846 1.0206 0.042 Uiso 1 1 calc R U . . .
H19B H 1.0857 0.3185 1.0290 0.042 Uiso 1 1 calc R U . . .
C20 C 1.0851(2) 0.14793(19) 1.11636(10) 0.0413(4) Uani 1 1 d . . . . .
H20A H 0.9579 0.1884 1.1293 0.062 Uiso 1 1 calc R U . . .
H20B H 1.1722 0.1526 1.1534 0.062 Uiso 1 1 calc R U . . .
H20C H 1.1083 0.0539 1.1202 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl -0.16071(4) 0.54568(3) 0.41941(2) 0.02119(7) Uani 1 1 d . . . . .
Cl2 Cl 0.30480(4) 0.34797(3) 0.41220(2) 0.02346(7) Uani 1 1 d . . . . .
Cl3 Cl 0.29468(4) 0.51711(3) 0.94942(2) 0.02140(7) Uani 1 1 d . . . . .
Cl4 Cl 0.56470(5) 0.20066(3) 1.08395(2) 0.02601(7) Uani 1 1 d . . . . .
Co1 Co 0.06473(2) 0.33749(2) 0.49779(2) 0.01724(5) Uani 1 1 d . . . . .
Co2 Co 0.62723(2) 0.35631(2) 0.97494(2) 0.01820(5) Uani 1 1 d . . . . .
N1 N 0.20493(15) 0.15621(11) 0.58642(6) 0.0203(2) Uani 1 1 d . . . . .
N2 N -0.14909(16) 0.32333(12) 0.57942(7) 0.0216(2) Uani 1 1 d . . . . .
N3 N 0.56414(15) 0.28819(11) 0.88297(6) 0.0202(2) Uani 1 1 d . . . . .
N4 N 0.68143(16) 0.49711(12) 0.87241(7) 0.0223(2) Uani 1 1 d . . . . .
S1 S -0.04801(4) 0.18941(3) 0.44378(2) 0.02154(7) Uani 1 1 d . . . . .
S2 S 0.95324(5) 0.21047(4) 0.96498(2) 0.02898(8) Uani 1 1 d . . . . .
H2A H -0.194(2) 0.4022(18) 0.5811(10) 0.022(4) Uiso 1 1 d . . . . .
H4A H 0.631(2) 0.5718(19) 0.8801(10) 0.028(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3432(17) . ?
C1 C2 1.3812(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(2) . ?
C2 H2B 0.9500 . ?
C3 C4 1.383(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3910(19) . ?
C4 H4B 0.9500 . ?
C5 N1 1.3395(17) . ?
C5 C6 1.5152(19) . ?
C6 N2 1.4686(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.4785(17) . ?
C7 C8 1.5187(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 S1 1.8150(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.493(2) . ?
C9 S1 1.8106(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N3 1.3423(17) . ?
C11 C12 1.3837(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3895(18) . ?
C14 H14 0.9500 . ?
C15 N3 1.3430(17) . ?
C15 C16 1.5133(19) . ?
C16 N4 1.4754(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N4 1.4708(18) . ?
C17 C18 1.514(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 S2 1.8162(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.508(2) . ?
C19 S2 1.8132(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Cl1 Co1 2.4186(3) . ?
Cl1 Co1 2.4992(3) 2_566 ?
Cl2 Co1 2.3633(3) . ?
Cl3 Co2 2.4267(3) 2_667 ?
Cl3 Co2 2.5393(4) . ?
Cl4 Co2 2.3446(4) . ?
Co1 N1 2.1159(11) . ?
Co1 N2 2.1704(11) . ?
Co1 Cl1 2.4991(3) 2_566 ?
Co1 S1 2.5162(4) . ?
Co2 N3 2.1251(11) . ?
Co2 N4 2.1560(11) . ?
Co2 Cl3 2.4267(3) 2_667 ?
Co2 S2 2.5168(4) . ?
N2 H2A 0.835(17) . ?
N4 H4A 0.838(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
N1 C1 C2 122.58(13) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.51(14) . . ?
C1 C2 H2B 120.7 . . ?
C3 C2 H2B 120.7 . . ?
C2 C3 C4 119.27(13) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.14(14) . . ?
C3 C4 H4B 120.4 . . ?
C5 C4 H4B 120.4 . . ?
N1 C5 C4 121.52(13) . . ?
N1 C5 C6 116.48(12) . . ?
C4 C5 C6 121.92(12) . . ?
N2 C6 C5 112.68(11) . . ?
N2 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C8 111.41(11) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 S1 113.39(9) . . ?
C7 C8 H8A 108.9 . . ?
S1 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
S1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 S1 107.89(12) . . ?
C10 C9 H9A 110.1 . . ?
S1 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
S1 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 122.58(13) . . ?
N3 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 118.38(13) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 119.23(13) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.27(13) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 121.40(12) . . ?
N3 C15 C16 117.05(11) . . ?
C14 C15 C16 121.49(12) . . ?
N4 C16 C15 112.16(11) . . ?
N4 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N4 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N4 C17 C18 111.82(13) . . ?
N4 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N4 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 S2 113.16(11) . . ?
C17 C18 H18A 108.9 . . ?
S2 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
S2 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 S2 109.22(12) . . ?
C20 C19 H19A 109.8 . . ?
S2 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
S2 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Co1 Cl1 Co1 88.454(11) . 2_566 ?
Co2 Cl3 Co2 89.169(11) 2_667 . ?
N1 Co1 N2 78.41(4) . . ?
N1 Co1 Cl2 99.84(3) . . ?
N2 Co1 Cl2 178.15(3) . . ?
N1 Co1 Cl1 164.93(3) . . ?
N2 Co1 Cl1 86.53(3) . . ?
Cl2 Co1 Cl1 95.210(13) . . ?
N1 Co1 Cl1 86.80(3) . 2_566 ?
N2 Co1 Cl1 85.72(3) . 2_566 ?
Cl2 Co1 Cl1 93.596(12) . 2_566 ?
Cl1 Co1 Cl1 91.547(12) . 2_566 ?
N1 Co1 S1 83.76(3) . . ?
N2 Co1 S1 83.72(3) . . ?
Cl2 Co1 S1 96.719(12) . . ?
Cl1 Co1 S1 95.272(12) . . ?
Cl1 Co1 S1 167.055(13) 2_566 . ?
N3 Co2 N4 78.75(4) . . ?
N3 Co2 Cl4 99.56(3) . . ?
N4 Co2 Cl4 178.29(3) . . ?
N3 Co2 Cl3 164.71(3) . 2_667 ?
N4 Co2 Cl3 86.09(3) . 2_667 ?
Cl4 Co2 Cl3 95.589(13) . 2_667 ?
N3 Co2 S2 83.43(3) . . ?
N4 Co2 S2 84.07(3) . . ?
Cl4 Co2 S2 95.981(14) . . ?
Cl3 Co2 S2 97.124(13) 2_667 . ?
N3 Co2 Cl3 85.97(3) . . ?
N4 Co2 Cl3 85.40(3) . . ?
Cl4 Co2 Cl3 94.285(13) . . ?
Cl3 Co2 Cl3 90.831(11) 2_667 . ?
S2 Co2 Cl3 166.325(14) . . ?
C5 N1 C1 118.96(12) . . ?
C5 N1 Co1 116.57(9) . . ?
C1 N1 Co1 124.39(9) . . ?
C6 N2 C7 115.33(11) . . ?
C6 N2 Co1 110.11(8) . . ?
C7 N2 Co1 111.39(8) . . ?
C6 N2 H2A 109.9(11) . . ?
C7 N2 H2A 107.5(11) . . ?
Co1 N2 H2A 101.7(11) . . ?
C11 N3 C15 119.12(11) . . ?
C11 N3 Co2 125.38(9) . . ?
C15 N3 Co2 115.46(9) . . ?
C17 N4 C16 114.70(11) . . ?
C17 N4 Co2 111.68(9) . . ?
C16 N4 Co2 109.98(8) . . ?
C17 N4 H4A 109.6(12) . . ?
C16 N4 H4A 106.0(12) . . ?
Co2 N4 H4A 104.2(12) . . ?
C9 S1 C8 102.30(7) . . ?
C9 S1 Co1 109.55(5) . . ?
C8 S1 Co1 95.37(5) . . ?
C19 S2 C18 100.99(8) . . ?
C19 S2 Co2 109.94(6) . . ?
C18 S2 Co2 94.71(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 C1 C2 C3 0.5(2) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C3 C4 C5 N1 -0.2(2) . . . . ?
C3 C4 C5 C6 -176.89(13) . . . . ?
N1 C5 C6 N2 16.99(18) . . . . ?
C4 C5 C6 N2 -166.16(13) . . . . ?
N2 C7 C8 S1 -56.31(15) . . . . ?
N3 C11 C12 C13 0.9(2) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C12 C13 C14 C15 -1.4(2) . . . . ?
C13 C14 C15 N3 0.3(2) . . . . ?
C13 C14 C15 C16 -176.86(13) . . . . ?
N3 C15 C16 N4 18.14(17) . . . . ?
C14 C15 C16 N4 -164.56(12) . . . . ?
N4 C17 C18 S2 -56.90(16) . . . . ?
C4 C5 N1 C1 1.11(19) . . . . ?
C6 C5 N1 C1 177.97(12) . . . . ?
C4 C5 N1 Co1 -175.67(10) . . . . ?
C6 C5 N1 Co1 1.19(15) . . . . ?
C2 C1 N1 C5 -1.3(2) . . . . ?
C2 C1 N1 Co1 175.23(10) . . . . ?
C5 C6 N2 C7 101.43(14) . . . . ?
C5 C6 N2 Co1 -25.65(14) . . . . ?
C8 C7 N2 C6 -75.22(15) . . . . ?
C8 C7 N2 Co1 51.21(13) . . . . ?
C12 C11 N3 C15 -2.0(2) . . . . ?
C12 C11 N3 Co2 175.26(10) . . . . ?
C14 C15 N3 C11 1.37(19) . . . . ?
C16 C15 N3 C11 178.67(12) . . . . ?
C14 C15 N3 Co2 -176.15(10) . . . . ?
C16 C15 N3 Co2 1.15(15) . . . . ?
C18 C17 N4 C16 -75.89(15) . . . . ?
C18 C17 N4 Co2 50.08(14) . . . . ?
C15 C16 N4 C17 99.40(14) . . . . ?
C15 C16 N4 Co2 -27.45(14) . . . . ?
C10 C9 S1 C8 -177.53(14) . . . . ?
C10 C9 S1 Co1 82.16(14) . . . . ?
C7 C8 S1 C9 -80.94(12) . . . . ?
C7 C8 S1 Co1 30.43(11) . . . . ?
C20 C19 S2 C18 172.55(12) . . . . ?
C20 C19 S2 Co2 73.37(12) . . . . ?
C17 C18 S2 C19 -79.51(13) . . . . ?
C17 C18 S2 Co2 31.87(12) . . . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_PP030
_database_code_depnum_ccdc_archive 'CCDC 1864014'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-11-23 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H18 Cl2 Co N2 S'
_chemical_formula_sum            'C11 H18 Cl2 Co N2 S'
_chemical_formula_weight         340.16
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0681(9)
_cell_length_b                   9.0140(12)
_cell_length_c                   12.2372(15)
_cell_angle_alpha                108.210(4)
_cell_angle_beta                 98.899(4)
_cell_angle_gamma                99.291(5)
_cell_volume                     713.18(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.4404
_cell_measurement_theta_max      27.5147
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             350
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_T_max  0.570

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0330
_diffrn_reflns_av_uneti/neti     0.0290
_diffrn_reflns_number            14675
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.135
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             3215
_reflns_number_gt                3005
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+2.4136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3215
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.094

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
N1 N 0.2739(3) 0.1925(3) 0.1959(2) 0.0123(4) Uani 1 1 d . . . . .
C2 C 0.2764(4) 0.0380(3) 0.1433(3) 0.0151(5) Uani 1 1 d . . . . .
H2 H 0.394932 0.012683 0.123533 0.018 Uiso 1 1 calc R U . . .
C3 C 0.1144(4) -0.0852(3) 0.1168(3) 0.0164(5) Uani 1 1 d . . . . .
H3 H 0.121244 -0.193354 0.080057 0.020 Uiso 1 1 calc R U . . .
C4 C -0.0593(4) -0.0477(3) 0.1449(3) 0.0177(6) Uani 1 1 d . . . . .
H4 H -0.173723 -0.130037 0.127154 0.021 Uiso 1 1 calc R U . . .
C5 C -0.0635(4) 0.1119(3) 0.1994(3) 0.0163(5) Uani 1 1 d . . . . .
H5 H -0.180568 0.140291 0.219550 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1060(4) 0.2286(3) 0.2237(2) 0.0113(5) Uani 1 1 d . . . . .
C7 C 0.1181(4) 0.4060(3) 0.2815(2) 0.0131(5) Uani 1 1 d . . . . .
H7A H -0.013279 0.429451 0.264690 0.016 Uiso 1 1 calc R U . . .
H7B H 0.162878 0.438062 0.368026 0.016 Uiso 1 1 calc R U . . .
N8 N 0.2585(3) 0.4974(3) 0.2345(2) 0.0103(4) Uani 1 1 d . . . . .
C9 C 0.1698(4) 0.4711(3) 0.1099(2) 0.0152(5) Uani 1 1 d . . . . .
H9A H 0.143970 0.356755 0.063344 0.023 Uiso 1 1 calc R U . . .
H9B H 0.260572 0.532012 0.078257 0.023 Uiso 1 1 calc R U . . .
H9C H 0.046088 0.507140 0.106015 0.023 Uiso 1 1 calc R U . . .
C10 C 0.3067(4) 0.6718(3) 0.3048(2) 0.0124(5) Uani 1 1 d . . . . .
H10A H 0.334422 0.687126 0.389907 0.015 Uiso 1 1 calc R U . . .
H10B H 0.192483 0.718092 0.287728 0.015 Uiso 1 1 calc R U . . .
C11 C 0.4845(4) 0.7584(3) 0.2754(3) 0.0152(5) Uani 1 1 d . . . . .
H11A H 0.511705 0.874125 0.322058 0.018 Uiso 1 1 calc R U . . .
H11B H 0.453932 0.746139 0.190927 0.018 Uiso 1 1 calc R U . . .
C12 C 0.7621(4) 0.7512(3) 0.4668(3) 0.0192(6) Uani 1 1 d . . . . .
H12A H 0.666636 0.684525 0.493294 0.023 Uiso 1 1 calc R U . . .
H12B H 0.894103 0.734620 0.493322 0.023 Uiso 1 1 calc R U . . .
C13 C 0.7601(5) 0.9258(4) 0.5256(3) 0.0285(7) Uani 1 1 d . . . . .
H13A H 0.819613 0.989482 0.482757 0.043 Uiso 1 1 calc R U . . .
H13B H 0.835171 0.964103 0.607292 0.043 Uiso 1 1 calc R U . . .
H13C H 0.624222 0.936699 0.524896 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl 0.59830(10) 0.31174(8) 0.06249(6) 0.01807(15) Uani 1 1 d . . . . .
Cl2 Cl 0.66947(10) 0.34087(8) 0.39446(6) 0.01725(15) Uani 1 1 d . . . . .
Co1 Co 0.50653(5) 0.39255(4) 0.23844(3) 0.01024(10) Uani 1 1 d . . . . .
S1 S 0.70236(10) 0.68254(8) 0.30596(6) 0.01513(15) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
N1 C2 1.343(3) . ?
N1 C6 1.346(3) . ?
N1 Co1 2.102(2) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.515(4) . ?
C7 N8 1.484(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C9 1.484(3) . ?
N8 C10 1.490(3) . ?
N8 Co1 2.122(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.522(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 S1 1.817(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.515(4) . ?
C12 S1 1.826(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Cl1 Co1 2.2785(8) . ?
Cl2 Co1 2.2885(8) . ?
Co1 S1 2.5612(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
C2 N1 C6 118.7(2) . . ?
C2 N1 Co1 127.03(18) . . ?
C6 N1 Co1 114.28(17) . . ?
N1 C2 C3 122.8(3) . . ?
N1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N1 C6 C5 122.1(2) . . ?
N1 C6 C7 114.5(2) . . ?
C5 C6 C7 123.4(2) . . ?
N8 C7 C6 109.0(2) . . ?
N8 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
N8 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C7 N8 C9 108.7(2) . . ?
C7 N8 C10 111.2(2) . . ?
C9 N8 C10 109.8(2) . . ?
C7 N8 Co1 105.08(15) . . ?
C9 N8 Co1 108.64(16) . . ?
C10 N8 Co1 113.22(15) . . ?
N8 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N8 C10 C11 110.7(2) . . ?
N8 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N8 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 S1 112.49(18) . . ?
C10 C11 H11A 109.1 . . ?
S1 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
S1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 S1 114.1(2) . . ?
C13 C12 H12A 108.7 . . ?
S1 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
S1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
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 . . ?
N1 Co1 N8 78.14(8) . . ?
N1 Co1 Cl1 95.56(7) . . ?
N8 Co1 Cl1 114.18(6) . . ?
N1 Co1 Cl2 93.07(7) . . ?
N8 Co1 Cl2 126.70(6) . . ?
Cl1 Co1 Cl2 118.99(3) . . ?
N1 Co1 S1 161.69(6) . . ?
N8 Co1 S1 84.06(6) . . ?
Cl1 Co1 S1 95.62(3) . . ?
Cl2 Co1 S1 94.14(3) . . ?
C11 S1 C12 102.35(13) . . ?
C11 S1 Co1 93.07(9) . . ?
C12 S1 Co1 105.75(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -0.1(4) . . . . ?
Co1 N1 C2 C3 -178.7(2) . . . . ?
N1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C2 N1 C6 C5 -0.3(4) . . . . ?
Co1 N1 C6 C5 178.4(2) . . . . ?
C2 N1 C6 C7 -179.4(2) . . . . ?
Co1 N1 C6 C7 -0.7(3) . . . . ?
C4 C5 C6 N1 0.3(4) . . . . ?
C4 C5 C6 C7 179.3(3) . . . . ?
N1 C6 C7 N8 32.0(3) . . . . ?
C5 C6 C7 N8 -147.1(3) . . . . ?
C6 C7 N8 C9 70.4(3) . . . . ?
C6 C7 N8 C10 -168.7(2) . . . . ?
C6 C7 N8 Co1 -45.8(2) . . . . ?
C7 N8 C10 C11 166.5(2) . . . . ?
C9 N8 C10 C11 -73.1(3) . . . . ?
Co1 N8 C10 C11 48.5(2) . . . . ?
N8 C10 C11 S1 -59.9(3) . . . . ?
C10 C11 S1 C12 -69.7(2) . . . . ?
C10 C11 S1 Co1 37.16(19) . . . . ?
C13 C12 S1 C11 -47.4(3) . . . . ?
C13 C12 S1 Co1 -144.2(2) . . . . ?

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#===END OF CIF FILE FOR PP030                                                  #
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