# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# 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_jw1371
_database_code_depnum_ccdc_archive 'CCDC 1507085'
_audit_update_record             
;
2016-09-28 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 Co N4 O2 S2'
_chemical_formula_sum            'C26 H18 Co N4 O2 S2'
_chemical_formula_weight         541.49

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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  ?

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

_cell_length_a                   6.7549(2)
_cell_length_b                   11.0133(3)
_cell_length_c                   32.2549(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2399.56(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_T_max  0.8291
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  'STOE IPDS-2'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16692
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         24.59
_reflns_number_total             3999
_reflns_number_gt                3752
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0420P)²+0.0406P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(12)
_refine_ls_number_reflns         3999
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.43835(4) 0.44331(3) 0.257014(9) 0.03102(9) Uani 1 1 d . . .
N1 N 0.6214(3) 0.57807(19) 0.23309(6) 0.0366(5) Uani 1 1 d . . .
C1 C 0.7046(4) 0.6678(2) 0.22574(7) 0.0291(5) Uani 1 1 d . . .
S1 S 0.81980(10) 0.79441(6) 0.215066(19) 0.03701(16) Uani 1 1 d . . .
N2 N 0.6175(3) 0.3091(2) 0.23210(6) 0.0377(5) Uani 1 1 d . . .
C2 C 0.6967(4) 0.2199(2) 0.22201(7) 0.0317(5) Uani 1 1 d . . .
S2 S 0.79947(10) 0.09276(6) 0.206953(19) 0.03743(16) Uani 1 1 d . . .
N11 N 0.6183(3) 0.4377(2) 0.31257(6) 0.0361(4) Uani 1 1 d . . .
C11 C 0.6853(4) 0.5406(3) 0.32939(7) 0.0409(6) Uani 1 1 d . . .
H11 H 0.6490 0.6156 0.3169 0.049 Uiso 1 1 calc R . .
C12 C 0.8045(4) 0.5427(3) 0.36396(7) 0.0412(6) Uani 1 1 d . . .
H12 H 0.8490 0.6180 0.3749 0.049 Uiso 1 1 calc R . .
C13 C 0.8593(4) 0.4350(3) 0.38270(7) 0.0406(6) Uani 1 1 d . . .
C14 C 0.7888(4) 0.3280(3) 0.36549(8) 0.0432(6) Uani 1 1 d . . .
H14 H 0.8222 0.2518 0.3774 0.052 Uiso 1 1 calc R . .
C15 C 0.6695(4) 0.3336(2) 0.33081(8) 0.0411(6) Uani 1 1 d . . .
H15 H 0.6215 0.2597 0.3194 0.049 Uiso 1 1 calc R . .
C16 C 0.9867(4) 0.4421(3) 0.42126(7) 0.0437(6) Uani 1 1 d . . .
C17 C 1.1587(4) 0.3613(3) 0.42799(7) 0.0386(6) Uani 1 1 d . . .
C18 C 1.2679(4) 0.3752(3) 0.46440(7) 0.0457(7) Uani 1 1 d . . .
H18 H 1.2315 0.4361 0.4838 0.055 Uiso 1 1 calc R . .
C19 C 1.4277(5) 0.3017(3) 0.47248(8) 0.0527(7) Uani 1 1 d . . .
H19 H 1.5010 0.3123 0.4974 0.063 Uiso 1 1 calc R . .
C20 C 1.4823(5) 0.2126(3) 0.44464(9) 0.0545(8) Uani 1 1 d . . .
H20 H 1.5908 0.1606 0.4506 0.065 Uiso 1 1 calc R . .
C21 C 1.3775(5) 0.1996(3) 0.40798(9) 0.0521(8) Uani 1 1 d . . .
H21 H 1.4157 0.1391 0.3886 0.063 Uiso 1 1 calc R . .
C22 C 1.2179(4) 0.2739(3) 0.39946(8) 0.0449(7) Uani 1 1 d . . .
H22 H 1.1483 0.2652 0.3740 0.054 Uiso 1 1 calc R . .
O11 O 0.9430(4) 0.5209(2) 0.44642(6) 0.0670(7) Uani 1 1 d . . .
N31 N 0.2724(3) 0.4498(2) 0.19919(6) 0.0348(4) Uani 1 1 d . . .
C31 C 0.0770(4) 0.4663(2) 0.19639(7) 0.0413(6) Uani 1 1 d . . .
H31 H 0.0037 0.4790 0.2211 0.050 Uiso 1 1 calc R . .
C32 C -0.0226(4) 0.4657(3) 0.15929(8) 0.0457(7) Uani 1 1 d . . .
H32 H -0.1621 0.4768 0.1588 0.055 Uiso 1 1 calc R . .
C33 C 0.0806(4) 0.4488(3) 0.12261(7) 0.0372(5) Uani 1 1 d . . .
C34 C 0.2831(4) 0.4346(3) 0.12535(7) 0.0429(6) Uani 1 1 d . . .
H34 H 0.3602 0.4254 0.1009 0.052 Uiso 1 1 calc R . .
C35 C 0.3721(4) 0.4336(3) 0.16338(7) 0.0414(6) Uani 1 1 d . . .
H35 H 0.5111 0.4210 0.1647 0.050 Uiso 1 1 calc R . .
C36 C -0.0182(4) 0.4490(3) 0.08053(7) 0.0416(6) Uani 1 1 d . . .
C37 C -0.1867(4) 0.3677(2) 0.07287(7) 0.0369(6) Uani 1 1 d . . .
C38 C -0.2256(4) 0.2682(3) 0.09839(8) 0.0418(6) Uani 1 1 d . . .
H38 H -0.1493 0.2561 0.1228 0.050 Uiso 1 1 calc R . .
C39 C -0.3746(4) 0.1870(3) 0.08834(9) 0.0492(7) Uani 1 1 d . . .
H39 H -0.3983 0.1184 0.1055 0.059 Uiso 1 1 calc R . .
C40 C -0.4891(5) 0.2055(3) 0.05337(9) 0.0546(8) Uani 1 1 d . . .
H40 H -0.5919 0.1500 0.0467 0.065 Uiso 1 1 calc R . .
C41 C -0.4539(5) 0.3051(3) 0.02808(8) 0.0518(7) Uani 1 1 d . . .
H41 H -0.5336 0.3183 0.0042 0.062 Uiso 1 1 calc R . .
C42 C -0.3038(4) 0.3846(3) 0.03756(7) 0.0426(6) Uani 1 1 d . . .
H42 H -0.2792 0.4519 0.0199 0.051 Uiso 1 1 calc R . .
O31 O 0.0501(4) 0.5158(2) 0.05404(6) 0.0639(6) 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 N2 2.073(2) . ?
Co1 N1 2.080(2) . ?
Co1 N11 2.1662(19) . ?
Co1 N31 2.1772(19) . ?
Co1 S1 2.5576(7) 3_645 ?
Co1 S2 2.5769(7) 3_655 ?
N1 C1 1.162(3) . ?
C1 S1 1.633(3) . ?
S1 Co1 2.5576(7) 3_655 ?
N2 C2 1.165(3) . ?
C2 S2 1.636(3) . ?
S2 Co1 2.5769(7) 3_645 ?
N11 C15 1.334(3) . ?
N11 C11 1.336(4) . ?
C11 C12 1.375(4) . ?
C12 C13 1.383(4) . ?
C13 C14 1.387(4) . ?
C13 C16 1.515(3) . ?
C14 C15 1.380(4) . ?
C16 O11 1.224(4) . ?
C16 C17 1.479(4) . ?
C17 C22 1.391(4) . ?
C17 C18 1.395(4) . ?
C18 C19 1.374(4) . ?
C19 C20 1.380(4) . ?
C20 C21 1.386(4) . ?
C21 C22 1.381(4) . ?
N31 C31 1.335(3) . ?
N31 C35 1.349(3) . ?
C31 C32 1.373(3) . ?
C32 C33 1.386(3) . ?
C33 C34 1.379(4) . ?
C33 C36 1.512(3) . ?
C34 C35 1.366(3) . ?
C36 O31 1.218(3) . ?
C36 C37 1.469(4) . ?
C37 C38 1.396(4) . ?
C37 C42 1.399(4) . ?
C38 C39 1.385(4) . ?
C39 C40 1.383(4) . ?
C40 C41 1.387(4) . ?
C41 C42 1.374(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 91.04(7) . . ?
N2 Co1 N11 88.43(8) . . ?
N1 Co1 N11 89.65(8) . . ?
N2 Co1 N31 89.55(8) . . ?
N1 Co1 N31 87.98(8) . . ?
N11 Co1 N31 176.85(7) . . ?
N2 Co1 S1 94.43(6) . 3_645 ?
N1 Co1 S1 173.40(6) . 3_645 ?
N11 Co1 S1 94.18(6) . 3_645 ?
N31 Co1 S1 88.38(6) . 3_645 ?
N2 Co1 S2 173.95(6) . 3_655 ?
N1 Co1 S2 94.71(6) . 3_655 ?
N11 Co1 S2 89.72(6) . 3_655 ?
N31 Co1 S2 92.54(6) . 3_655 ?
S1 Co1 S2 79.96(2) 3_645 3_655 ?
C1 N1 Co1 166.04(19) . . ?
N1 C1 S1 179.4(2) . . ?
C1 S1 Co1 98.52(9) . 3_655 ?
C2 N2 Co1 167.96(19) . . ?
N2 C2 S2 177.6(2) . . ?
C2 S2 Co1 98.52(9) . 3_645 ?
C15 N11 C11 117.6(2) . . ?
C15 N11 Co1 122.33(18) . . ?
C11 N11 Co1 120.10(18) . . ?
N11 C11 C12 122.8(3) . . ?
C11 C12 C13 119.8(3) . . ?
C12 C13 C14 117.5(2) . . ?
C12 C13 C16 117.8(3) . . ?
C14 C13 C16 124.6(3) . . ?
C15 C14 C13 119.1(3) . . ?
N11 C15 C14 123.2(3) . . ?
O11 C16 C17 121.2(2) . . ?
O11 C16 C13 116.4(3) . . ?
C17 C16 C13 122.4(2) . . ?
C22 C17 C18 118.7(3) . . ?
C22 C17 C16 123.0(2) . . ?
C18 C17 C16 118.2(2) . . ?
C19 C18 C17 120.7(3) . . ?
C18 C19 C20 120.3(3) . . ?
C19 C20 C21 119.5(3) . . ?
C22 C21 C20 120.5(3) . . ?
C21 C22 C17 120.2(3) . . ?
C31 N31 C35 117.0(2) . . ?
C31 N31 Co1 124.85(15) . . ?
C35 N31 Co1 118.17(16) . . ?
N31 C31 C32 122.9(2) . . ?
C31 C32 C33 119.9(2) . . ?
C34 C33 C32 117.4(2) . . ?
C34 C33 C36 119.7(2) . . ?
C32 C33 C36 122.9(2) . . ?
C35 C34 C33 119.7(2) . . ?
N31 C35 C34 123.2(2) . . ?
O31 C36 C37 122.9(2) . . ?
O31 C36 C33 117.6(2) . . ?
C37 C36 C33 119.5(2) . . ?
C38 C37 C42 118.6(3) . . ?
C38 C37 C36 121.7(2) . . ?
C42 C37 C36 119.6(2) . . ?
C39 C38 C37 120.4(2) . . ?
C40 C39 C38 120.2(3) . . ?
C39 C40 C41 120.0(3) . . ?
C42 C41 C40 119.9(3) . . ?
C41 C42 C37 120.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.59
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_tr512a
_database_code_depnum_ccdc_archive 'CCDC 1507089'
_audit_update_record             
;
2016-09-28 deposited with the CCDC.
2016-12-19 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         'C16 H14 Co N4 S2'
_chemical_formula_sum            'C16 H14 Co N4 S2'
_chemical_formula_weight         385.36

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'
S S 0.1246 0.1234 '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                   9.1050(5)
_cell_length_b                   10.7073(6)
_cell_length_c                   11.0049(6)
_cell_angle_alpha                115.112(4)
_cell_angle_beta                 93.167(5)
_cell_angle_gamma                110.952(4)
_cell_volume                     879.62(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    14007
_cell_measurement_theta_min      2.108
_cell_measurement_theta_max      28.000

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1230
_exptl_crystal_size_mid          0.0845
_exptl_crystal_size_min          0.0612
_exptl_absorpt_coefficient_mu    1.215
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14007
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4232
_reflns_number_gt                2851
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0436P)²+0.0713P] 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         4232
_refine_ls_number_parameters     247
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.5000 0.5000 0.03058(12) Uani 1 2 d S . P . .
N1 N 0.5762(2) 0.1209(2) 0.3952(2) 0.0360(5) Uani 1 1 d . . . . .
C1 C 0.6369(3) 0.2165(3) 0.3668(2) 0.0304(5) Uani 1 1 d . . . . .
S1 S 0.71999(8) 0.35104(7) 0.32528(7) 0.04000(16) Uani 1 1 d . . . . .
N11 N 0.9078(3) 0.6446(2) 0.6440(2) 0.0377(5) Uani 1 1 d . . . . .
C11 C 0.9236(4) 0.6718(3) 0.7754(3) 0.0485(6) Uani 1 1 d . . . . .
H11 H 0.9784 0.6259 0.8062 0.058 Uiso 1 1 calc R U . . .
C12 C 0.8636(4) 0.7635(4) 0.8679(3) 0.0597(8) Uani 1 1 d . . . . .
H12 H 0.8774 0.7791 0.9602 0.072 Uiso 1 1 calc R U . . .
C13 C 0.7835(4) 0.8331(3) 0.8282(4) 0.0582(8) Uani 1 1 d . . . . .
C14 C 0.7675(4) 0.8051(3) 0.6922(4) 0.0562(8) Uani 1 1 d . . . . .
H14 H 0.7136 0.8501 0.6593 0.067 Uiso 1 1 calc R U . . .
C15 C 0.8295(3) 0.7123(3) 0.6053(3) 0.0475(6) Uani 1 1 d . . . . .
H15 H 0.8165 0.6947 0.5123 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7085(7) 0.9329(6) 0.9086(6) 0.0510(13) Uani 0.68 1 d D . P A 1
H16 H 0.6541 0.9684 0.8637 0.061 Uiso 0.68 1 calc R U P A 1
C17 C 0.7141(8) 0.9736(7) 1.0381(6) 0.0808(19) Uani 0.68 1 d D . P A 1
H17A H 0.7680 0.9392 1.0847 0.097 Uiso 0.68 1 calc R U P A 1
H17B H 0.6645 1.0380 1.0866 0.097 Uiso 0.68 1 calc R U P A 1
C16' C 0.7503(15) 0.9360(14) 0.9660(15) 0.054(3) Uani 0.32 1 d D . P A 2
H16' H 0.7785 0.9377 1.0513 0.065 Uiso 0.32 1 calc R U P A 2
C17' C 0.6810(14) 1.0187(14) 0.9532(12) 0.068(3) Uani 0.32 1 d D . P A 2
H17C H 0.6550 1.0134 0.8658 0.081 Uiso 0.32 1 calc R U P A 2
H17D H 0.6564 1.0843 1.0312 0.081 Uiso 0.32 1 calc R U P A 2
Co2 Co 0.5000 0.0000 0.5000 0.03112(12) Uani 1 2 d S . P . .
N2 N 1.0566(3) 0.6384(2) 0.4070(2) 0.0351(4) Uani 1 1 d . . . . .
C2 C 1.1238(3) 0.7239(3) 0.3692(2) 0.0304(5) Uani 1 1 d . . . . .
S2 S 1.22319(8) 0.84533(7) 0.31649(6) 0.03835(16) Uani 1 1 d . . . . .
N21 N 0.4104(3) 0.1621(2) 0.6253(2) 0.0369(5) Uani 1 1 d . . . . .
C21 C 0.2701(3) 0.1161(3) 0.6612(3) 0.0438(6) Uani 1 1 d . . . . .
H21 H 0.2066 0.0100 0.6241 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2135(4) 0.2146(4) 0.7488(3) 0.0493(7) Uani 1 1 d . . . . .
H22 H 0.1126 0.1759 0.7700 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3033(4) 0.3700(3) 0.8063(3) 0.0468(7) Uani 1 1 d . . . . .
C24 C 0.4478(4) 0.4186(3) 0.7672(3) 0.0477(6) Uani 1 1 d . . . . .
H24 H 0.5124 0.5241 0.8016 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4961(3) 0.3131(3) 0.6788(3) 0.0428(6) Uani 1 1 d . . . . .
H25 H 0.5952 0.3487 0.6541 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2323(12) 0.4602(9) 0.8991(10) 0.049(2) Uani 0.63 1 d D . P B 1
H26 H 0.1244 0.4116 0.9038 0.059 Uiso 0.63 1 calc R U P B 1
C27 C 0.3132(9) 0.6086(8) 0.9776(6) 0.0691(16) Uani 0.63 1 d D . P B 1
H27A H 0.4212 0.6587 0.9739 0.083 Uiso 0.63 1 calc R U P B 1
H27B H 0.2634 0.6653 1.0378 0.083 Uiso 0.63 1 calc R U P B 1
C26' C 0.2830(15) 0.5097(15) 0.9197(15) 0.037(3) Uani 0.37 1 d D . P B 2
H26' H 0.3654 0.6101 0.9563 0.045 Uiso 0.37 1 calc R U P B 2
C27' C 0.1489(11) 0.4834(11) 0.9622(9) 0.061(2) Uani 0.37 1 d D . P B 2
H27C H 0.0677 0.3824 0.9245 0.073 Uiso 0.37 1 calc R U P B 2
H27D H 0.1328 0.5655 1.0307 0.073 Uiso 0.37 1 calc R U P B 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 N2 2.0757(19) . ?
Co1 N2 2.0758(19) 2_766 ?
Co1 N11 2.147(2) 2_766 ?
Co1 N11 2.147(2) . ?
Co1 S1 2.5862(7) 2_766 ?
Co1 S1 2.5862(7) . ?
N1 C1 1.156(3) . ?
N1 Co2 2.0500(19) . ?
C1 S1 1.635(2) . ?
N11 C11 1.336(3) . ?
N11 C15 1.347(3) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(5) . ?
C13 C16 1.476(6) . ?
C13 C16' 1.573(14) . ?
C14 C15 1.369(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.293(7) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C16' C17' 1.304(12) . ?
C16' H16' 0.9500 . ?
C17' H17C 0.9500 . ?
C17' H17D 0.9500 . ?
Co2 N1 2.050(2) 2_656 ?
Co2 N21 2.164(2) 2_656 ?
Co2 N21 2.164(2) . ?
Co2 S2 2.6051(7) 1_445 ?
Co2 S2 2.6051(7) 2_766 ?
N2 C2 1.156(3) . ?
C2 S2 1.644(2) . ?
S2 Co2 2.6051(7) 1_665 ?
N21 C21 1.343(3) . ?
N21 C25 1.345(3) . ?
C21 C22 1.374(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(4) . ?
C23 C26 1.441(11) . ?
C23 C26' 1.571(13) . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.319(8) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9500 . ?
C27 H27B 0.9500 . ?
C26' C27' 1.311(14) . ?
C26' H26' 0.9500 . ?
C27' H27C 0.9500 . ?
C27' H27D 0.9500 . ?

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 N2 180.0 . 2_766 ?
N2 Co1 N11 89.78(8) . 2_766 ?
N2 Co1 N11 90.22(8) 2_766 2_766 ?
N2 Co1 N11 90.22(8) . . ?
N2 Co1 N11 89.78(8) 2_766 . ?
N11 Co1 N11 180.0 2_766 . ?
N2 Co1 S1 93.86(6) . 2_766 ?
N2 Co1 S1 86.14(6) 2_766 2_766 ?
N11 Co1 S1 89.73(6) 2_766 2_766 ?
N11 Co1 S1 90.27(6) . 2_766 ?
N2 Co1 S1 86.14(6) . . ?
N2 Co1 S1 93.86(6) 2_766 . ?
N11 Co1 S1 90.27(6) 2_766 . ?
N11 Co1 S1 89.73(6) . . ?
S1 Co1 S1 180.0 2_766 . ?
C1 N1 Co2 164.1(2) . . ?
N1 C1 S1 179.1(2) . . ?
C1 S1 Co1 99.80(8) . . ?
C11 N11 C15 116.5(2) . . ?
C11 N11 Co1 122.41(17) . . ?
C15 N11 Co1 121.10(18) . . ?
N11 C11 C12 122.7(3) . . ?
N11 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 116.4(3) . . ?
C12 C13 C16 129.8(4) . . ?
C14 C13 C16 113.7(4) . . ?
C12 C13 C16' 103.9(5) . . ?
C14 C13 C16' 139.4(5) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N11 C15 C14 123.7(3) . . ?
N11 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C17 C16 C13 122.3(6) . . ?
C17 C16 H16 118.8 . . ?
C13 C16 H16 118.8 . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C17' C16' C13 114.3(12) . . ?
C17' C16' H16' 122.9 . . ?
C13 C16' H16' 122.9 . . ?
C16' C17' H17C 120.0 . . ?
C16' C17' H17D 120.0 . . ?
H17C C17' H17D 120.0 . . ?
N1 Co2 N1 180.0 . 2_656 ?
N1 Co2 N21 90.32(8) . 2_656 ?
N1 Co2 N21 89.68(8) 2_656 2_656 ?
N1 Co2 N21 89.68(8) . . ?
N1 Co2 N21 90.32(8) 2_656 . ?
N21 Co2 N21 180.0 2_656 . ?
N1 Co2 S2 87.54(6) . 1_445 ?
N1 Co2 S2 92.47(6) 2_656 1_445 ?
N21 Co2 S2 90.35(6) 2_656 1_445 ?
N21 Co2 S2 89.65(6) . 1_445 ?
N1 Co2 S2 92.46(6) . 2_766 ?
N1 Co2 S2 87.53(6) 2_656 2_766 ?
N21 Co2 S2 89.65(6) 2_656 2_766 ?
N21 Co2 S2 90.35(6) . 2_766 ?
S2 Co2 S2 180.00(3) 1_445 2_766 ?
C2 N2 Co1 164.38(19) . . ?
N2 C2 S2 178.7(2) . . ?
C2 S2 Co2 101.16(8) . 1_665 ?
C21 N21 C25 116.6(2) . . ?
C21 N21 Co2 120.94(18) . . ?
C25 N21 Co2 122.34(17) . . ?
N21 C21 C22 123.4(3) . . ?
N21 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 116.8(2) . . ?
C22 C23 C26 114.4(4) . . ?
C24 C23 C26 128.7(4) . . ?
C22 C23 C26' 132.5(5) . . ?
C24 C23 C26' 110.5(5) . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
N21 C25 C24 123.5(3) . . ?
N21 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C27 C26 C23 121.8(8) . . ?
C27 C26 H26 119.1 . . ?
C23 C26 H26 119.1 . . ?
C26 C27 H27A 120.0 . . ?
C26 C27 H27B 120.0 . . ?
H27A C27 H27B 120.0 . . ?
C27' C26' C23 117.9(10) . . ?
C27' C26' H26' 121.0 . . ?
C23 C26' H26' 121.0 . . ?
C26' C27' H27C 120.0 . . ?
C26' C27' H27D 120.0 . . ?
H27C C27' H27D 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14 S2 0.95 2.99 3.756(3) 138.6 2_776
C15 H15 N2 0.95 2.67 3.141(4) 111.4 .

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.050



