# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_rich1m
_database_code_depnum_ccdc_archive 'CCDC 1449347'
_audit_update_record             
;
2017-05-18 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_audit_creation_date             2017-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H12 N10 Ni O4, H2 O'
_chemical_formula_sum            'C20 H14 N10 Ni O5'
_chemical_formula_weight         533.10
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

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

_cell_length_a                   8.8015(15)
_cell_length_b                   10.0257(17)
_cell_length_c                   13.876(2)
_cell_angle_alpha                74.233(3)
_cell_angle_beta                 83.559(3)
_cell_angle_gamma                64.292(3)
_cell_volume                     1061.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3371
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      53.837
_cell_measurement_theta_min      4.656
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
'SADABS v.2.10 (Bruker,2003) was used for absorption correction. R(int) was 0.2245 before and 0.0431 after correction. The Ratio of minimum to maximum transmission is 0.7008. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12287
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         1.525
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker smart1000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3468
_reflns_number_total             4765
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.460
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.67223(5) 0.55713(5) 0.23216(3) 0.01705(15) Uani 1 1 d . . . . .
O1 O 0.6106(3) 0.8349(3) 0.4195(2) 0.0363(7) Uani 1 1 d . . . . .
O2 O 0.3817(3) 0.7018(3) 0.46870(18) 0.0272(6) Uani 1 1 d . . . . .
O3 O 0.9510(4) 0.2304(3) 0.07893(19) 0.0418(7) Uani 1 1 d . . . . .
O4 O 0.7039(4) 0.4829(3) -0.04790(19) 0.0424(8) Uani 1 1 d . . . . .
N1 N 0.8309(3) 0.6694(3) 0.2209(2) 0.0195(6) Uani 1 1 d . . . . .
N2 N 0.5836(3) 0.6651(3) 0.3435(2) 0.0192(6) Uani 1 1 d . . . . .
N3 N 0.4796(3) 0.4876(3) 0.28751(19) 0.0184(6) Uani 1 1 d . . . . .
N4 N 0.8847(4) 0.8267(3) 0.3013(2) 0.0236(6) Uani 1 1 d . . . . .
N5 N 0.2675(4) 0.5204(3) 0.4129(2) 0.0248(6) Uani 1 1 d . . . . .
N6 N 0.8600(3) 0.3492(3) 0.30453(19) 0.0170(6) Uani 1 1 d . . . . .
N7 N 0.7572(3) 0.4547(3) 0.11843(19) 0.0181(6) Uani 1 1 d . . . . .
N8 N 0.5162(3) 0.7293(3) 0.1139(2) 0.0198(6) Uani 1 1 d . . . . .
N9 N 1.0711(3) 0.1180(3) 0.2735(2) 0.0254(7) Uani 1 1 d . . . . .
N10 N 0.4596(4) 0.7715(4) -0.0577(2) 0.0317(7) Uani 1 1 d . . . . .
C1 C 0.9567(4) 0.6686(4) 0.1571(2) 0.0223(7) Uani 1 1 d . . . . .
H1 H 0.9822 0.6129 0.1075 0.027 Uiso 1 1 calc R . . . .
C2 C 1.0501(4) 0.7470(4) 0.1619(3) 0.0235(7) Uani 1 1 d . . . . .
H2 H 1.1385 0.7475 0.1160 0.028 Uiso 1 1 calc R . . . .
C3 C 1.0104(4) 0.8248(4) 0.2362(3) 0.0280(8) Uani 1 1 d . . . . .
H3 H 1.0740 0.8787 0.2413 0.034 Uiso 1 1 calc R . . . .
C4 C 0.8015(4) 0.7501(4) 0.2898(2) 0.0184(7) Uani 1 1 d . . . . .
C5 C 0.6524(4) 0.7556(4) 0.3599(2) 0.0219(7) Uani 1 1 d . . . . .
C6 C 0.4531(4) 0.6478(4) 0.3987(2) 0.0201(7) Uani 1 1 d . . . . .
C7 C 0.3951(4) 0.5448(4) 0.3640(2) 0.0181(7) Uani 1 1 d . . . . .
C8 C 0.2242(5) 0.4261(4) 0.3821(3) 0.0301(8) Uani 1 1 d . . . . .
H8 H 0.1353 0.4028 0.4158 0.036 Uiso 1 1 calc R . . . .
C9 C 0.3016(4) 0.3615(4) 0.3043(3) 0.0283(8) Uani 1 1 d . . . . .
H9 H 0.2662 0.2968 0.2832 0.034 Uiso 1 1 calc R . . . .
C10 C 0.4329(4) 0.3942(4) 0.2577(2) 0.0221(7) Uani 1 1 d . . . . .
H10 H 0.4906 0.3503 0.2042 0.026 Uiso 1 1 calc R . . . .
C11 C 0.9060(4) 0.3008(4) 0.4012(2) 0.0213(7) Uani 1 1 d . . . . .
H11 H 0.8473 0.3639 0.4456 0.026 Uiso 1 1 calc R . . . .
C12 C 1.0371(4) 0.1611(4) 0.4369(3) 0.0247(7) Uani 1 1 d . . . . .
H12 H 1.0714 0.1269 0.5051 0.030 Uiso 1 1 calc R . . . .
C13 C 1.1167(4) 0.0724(4) 0.3706(3) 0.0274(8) Uani 1 1 d . . . . .
H13 H 1.2073 -0.0247 0.3941 0.033 Uiso 1 1 calc R . . . .
C14 C 0.9435(4) 0.2542(4) 0.2460(2) 0.0192(7) Uani 1 1 d . . . . .
C15 C 0.8854(4) 0.3113(4) 0.1359(2) 0.0227(7) Uani 1 1 d . . . . .
C16 C 0.6795(4) 0.5281(4) 0.0272(2) 0.0233(7) Uani 1 1 d . . . . .
C17 C 0.5425(4) 0.6875(4) 0.0278(2) 0.0220(7) Uani 1 1 d . . . . .
C18 C 0.3367(5) 0.9080(4) -0.0541(3) 0.0350(9) Uani 1 1 d . . . . .
H18 H 0.2729 0.9712 -0.1133 0.042 Uiso 1 1 calc R . . . .
C19 C 0.2978(4) 0.9618(4) 0.0312(3) 0.0276(8) Uani 1 1 d . . . . .
H19 H 0.2095 1.0591 0.0320 0.033 Uiso 1 1 calc R . . . .
C20 C 0.3937(4) 0.8671(4) 0.1149(3) 0.0227(7) Uani 1 1 d . . . . .
H20 H 0.3724 0.9004 0.1749 0.027 Uiso 1 1 calc R . . . .
O1W O 0.3176(4) 0.8921(3) 0.6057(2) 0.0441(7) Uani 1 1 d . . . . .
H1WA H 0.3793 0.8441 0.5617 0.066 Uiso 1 1 d G . . . .
H1WB H 0.3212 0.9803 0.5947 0.066 Uiso 1 1 d G . . . .


_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
Ni1 N1 2.112(3) . ?
Ni1 N2 2.018(3) . ?
Ni1 N3 2.096(3) . ?
Ni1 N6 2.081(3) . ?
Ni1 N7 2.014(3) . ?
Ni1 N8 2.114(3) . ?
O1 C5 1.218(4) . ?
O2 C6 1.219(4) . ?
O3 C15 1.206(4) . ?
O4 C16 1.209(4) . ?
N1 C1 1.336(4) . ?
N1 C4 1.349(4) . ?
N2 C5 1.365(4) . ?
N2 C6 1.357(4) . ?
N3 C7 1.338(4) . ?
N3 C10 1.341(4) . ?
N4 C3 1.345(4) . ?
N4 C4 1.316(4) . ?
N5 C7 1.326(4) . ?
N5 C8 1.338(4) . ?
N6 C11 1.341(4) . ?
N6 C14 1.336(4) . ?
N7 C15 1.365(4) . ?
N7 C16 1.365(4) . ?
N8 C17 1.335(4) . ?
N8 C20 1.337(4) . ?
N9 C13 1.346(4) . ?
N9 C14 1.324(4) . ?
N10 C17 1.330(4) . ?
N10 C18 1.336(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.533(4) . ?
C6 C7 1.529(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.374(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.540(4) . ?
C16 C17 1.530(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(5) . ?
C20 H20 0.9500 . ?
O1W H1WA 0.8701 . ?
O1W H1WB 0.8700 . ?

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 Ni1 N8 91.94(10) . . ?
N2 Ni1 N1 78.58(10) . . ?
N2 Ni1 N3 79.56(10) . . ?
N2 Ni1 N6 102.29(11) . . ?
N2 Ni1 N8 99.13(11) . . ?
N3 Ni1 N1 158.13(11) . . ?
N3 Ni1 N8 91.60(10) . . ?
N6 Ni1 N1 91.68(10) . . ?
N6 Ni1 N3 92.86(10) . . ?
N6 Ni1 N8 158.57(11) . . ?
N7 Ni1 N1 101.13(11) . . ?
N7 Ni1 N2 178.48(11) . . ?
N7 Ni1 N3 100.73(10) . . ?
N7 Ni1 N6 79.20(10) . . ?
N7 Ni1 N8 79.38(11) . . ?
C1 N1 Ni1 129.2(2) . . ?
C1 N1 C4 116.4(3) . . ?
C4 N1 Ni1 114.4(2) . . ?
C5 N2 Ni1 119.9(2) . . ?
C6 N2 Ni1 118.3(2) . . ?
C6 N2 C5 121.8(3) . . ?
C7 N3 Ni1 113.8(2) . . ?
C7 N3 C10 117.2(3) . . ?
C10 N3 Ni1 129.0(2) . . ?
C4 N4 C3 115.8(3) . . ?
C7 N5 C8 115.0(3) . . ?
C11 N6 Ni1 128.0(2) . . ?
C14 N6 Ni1 114.9(2) . . ?
C14 N6 C11 117.2(3) . . ?
C15 N7 Ni1 119.1(2) . . ?
C16 N7 Ni1 118.8(2) . . ?
C16 N7 C15 122.0(3) . . ?
C17 N8 Ni1 113.2(2) . . ?
C17 N8 C20 117.2(3) . . ?
C20 N8 Ni1 129.6(2) . . ?
C14 N9 C13 115.5(3) . . ?
C17 N10 C18 115.5(3) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(3) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.5(3) . . ?
C3 C2 H2 121.3 . . ?
N4 C3 C2 122.2(3) . . ?
N4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
N1 C4 C5 116.0(3) . . ?
N4 C4 N1 126.8(3) . . ?
N4 C4 C5 117.2(3) . . ?
O1 C5 N2 129.1(3) . . ?
O1 C5 C4 119.9(3) . . ?
N2 C5 C4 111.0(3) . . ?
O2 C6 N2 128.8(3) . . ?
O2 C6 C7 119.2(3) . . ?
N2 C6 C7 111.9(3) . . ?
N3 C7 C6 116.4(3) . . ?
N5 C7 N3 126.6(3) . . ?
N5 C7 C6 116.9(3) . . ?
N5 C8 H8 118.3 . . ?
N5 C8 C9 123.3(3) . . ?
C9 C8 H8 118.3 . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.4(3) . . ?
C10 C9 H9 121.3 . . ?
N3 C10 C9 120.4(3) . . ?
N3 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
N6 C11 H11 119.6 . . ?
N6 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.7(3) . . ?
C13 C12 H12 121.2 . . ?
N9 C13 C12 122.5(3) . . ?
N9 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
N6 C14 C15 116.0(3) . . ?
N9 C14 N6 126.3(3) . . ?
N9 C14 C15 117.6(3) . . ?
O3 C15 N7 129.1(3) . . ?
O3 C15 C14 120.1(3) . . ?
N7 C15 C14 110.7(3) . . ?
O4 C16 N7 129.0(3) . . ?
O4 C16 C17 119.8(3) . . ?
N7 C16 C17 111.2(3) . . ?
N8 C17 C16 117.3(3) . . ?
N10 C17 N8 125.9(3) . . ?
N10 C17 C16 116.8(3) . . ?
N10 C18 H18 118.3 . . ?
N10 C18 C19 123.3(3) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 H19 121.8 . . ?
C20 C19 C18 116.5(3) . . ?
C20 C19 H19 121.8 . . ?
N8 C20 C19 121.6(3) . . ?
N8 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
H1WA O1W H1WB 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1449346'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.
2017-06-13 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         'C20 H12 Co N10 O4, Cl O4, C2 H6 O S, H2 O'
_chemical_formula_sum            'C22 H20 Cl Co N10 O10 S'
_chemical_formula_weight         710.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1227(2)
_cell_length_b                   22.0252(6)
_cell_length_c                   12.4721(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.1980(10)
_cell_angle_gamma                90
_cell_volume                     2773.25(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    19908
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      27.43

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.866
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19908
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.849
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5927
_reflns_number_gt                4832
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        ?
_computing_structure_solution    'SIR 2004 (Burla, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015), WinGX (Farrugia, 2012)'
_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)+(0.0518P)²+1.6951P] 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         5927
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.76477(3) 0.01088(2) 0.74068(2) 0.02427(11) Uani 1 1 d . . . . .
Cl1 Cl 0.19029(9) 0.74116(4) 0.10938(8) 0.0669(2) Uani 1 1 d . . . . .
O1W O 0.3342(3) 0.02894(12) 0.7765(2) 0.0797(8) Uani 1 1 d . . . . .
H1WB H 0.3035 0.0194 0.7003 0.119 Uiso 1 1 d R U . . .
H1WA H 0.2895 0.0131 0.8307 0.119 Uiso 1 1 d R U . . .
N1 N 0.90880(18) 0.06652(9) 0.71670(15) 0.0274(4) Uani 1 1 d . . . . .
N2 N 0.75771(19) 0.00321(9) 0.58883(14) 0.0273(4) Uani 1 1 d . . . . .
S1S S 0.69723(10) 0.72726(4) 0.98346(8) 0.0653(3) Uani 1 1 d . . . . .
N6 N 0.64166(18) 0.07810(9) 0.74580(15) 0.0291(4) Uani 1 1 d . . . . .
N7 N 0.76893(19) 0.01733(9) 0.89227(14) 0.0288(4) Uani 1 1 d . . . . .
O4 O 0.8606(2) -0.02690(10) 1.04970(13) 0.0485(5) Uani 1 1 d . . . . .
N8 N 0.89063(18) -0.05447(9) 0.77363(15) 0.0272(4) Uani 1 1 d . . . . .
N10 N 1.0081(2) -0.10175(10) 0.92326(17) 0.0396(5) Uani 1 1 d . . . . .
N4 N 1.0375(2) 0.10091(10) 0.57730(17) 0.0392(5) Uani 1 1 d . . . . .
C7 C 0.5787(2) -0.06023(11) 0.62487(18) 0.0299(5) Uani 1 1 d . . . . .
N3 N 0.61858(18) -0.04645(9) 0.72696(14) 0.0273(4) Uani 1 1 d . . . . .
N5 N 0.4787(2) -0.09573(10) 0.59318(17) 0.0396(5) Uani 1 1 d . . . . .
O1 O 0.8593(2) 0.03577(10) 0.43833(13) 0.0482(5) Uani 1 1 d . . . . .
C11 C 0.5852(2) 0.11019(12) 0.6642(2) 0.0354(6) Uani 1 1 d . . . . .
H11 H 0.6054 0.1016 0.5943 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4971(3) 0.15588(13) 0.6828(2) 0.0472(7) Uani 1 1 d . . . . .
H12 H 0.4582 0.1790 0.6267 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4689(3) 0.16605(14) 0.7872(3) 0.0514(8) Uani 1 1 d . . . . .
H13 H 0.4087 0.1965 0.8011 0.062 Uiso 1 1 calc R U . . .
N9 N 0.5240(2) 0.13418(11) 0.86968(19) 0.0458(6) Uani 1 1 d . . . . .
C14 C 0.6083(2) 0.09226(12) 0.84601(19) 0.0343(5) Uani 1 1 d . . . . .
C15 C 0.6807(3) 0.05623(12) 0.93496(19) 0.0371(6) Uani 1 1 d . . . . .
C16 C 0.8485(2) -0.02199(11) 0.95288(18) 0.0322(5) Uani 1 1 d . . . . .
C17 C 0.9222(2) -0.06219(11) 0.87975(18) 0.0304(5) Uani 1 1 d . . . . .
C20 C 0.9503(2) -0.09113(11) 0.70564(19) 0.0334(5) Uani 1 1 d . . . . .
H20 H 0.9300 -0.0879 0.6319 0.040 Uiso 1 1 calc R U . . .
C19 C 1.0417(3) -0.13357(12) 0.7456(2) 0.0409(6) Uani 1 1 d . . . . .
H19 H 1.0839 -0.1592 0.6996 0.049 Uiso 1 1 calc R U . . .
C18 C 1.0684(3) -0.13688(13) 0.8540(2) 0.0448(7) Uani 1 1 d . . . . .
H18 H 1.1312 -0.1648 0.8811 0.054 Uiso 1 1 calc R U . . .
O3 O 0.6588(2) 0.06224(11) 1.02765(15) 0.0648(7) Uani 1 1 d . . . . .
C1 C 0.9803(2) 0.10035(12) 0.78856(19) 0.0352(6) Uani 1 1 d . . . . .
H1 H 0.9597 0.1007 0.8600 0.042 Uiso 1 1 calc R U . . .
C2 C 1.0847(3) 0.13482(13) 0.7570(2) 0.0453(7) Uani 1 1 d . . . . .
H2 H 1.1350 0.1587 0.8060 0.054 Uiso 1 1 calc R U . . .
C3 C 1.1113(3) 0.13258(13) 0.6508(2) 0.0462(7) Uani 1 1 d . . . . .
H3 H 1.1839 0.1540 0.6290 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9394(2) 0.06953(11) 0.61310(18) 0.0294(5) Uani 1 1 d . . . . .
C5 C 0.8477(2) 0.03430(11) 0.53383(18) 0.0312(5) Uani 1 1 d . . . . .
C6 C 0.6581(2) -0.03166(12) 0.54010(18) 0.0325(5) Uani 1 1 d . . . . .
C10 C 0.5509(2) -0.07179(12) 0.80411(19) 0.0341(5) Uani 1 1 d . . . . .
H10 H 0.5741 -0.0628 0.8759 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4479(3) -0.11085(12) 0.7781(2) 0.0396(6) Uani 1 1 d . . . . .
H9 H 0.4021 -0.1295 0.8311 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4148(3) -0.12140(13) 0.6714(2) 0.0423(6) Uani 1 1 d . . . . .
H8 H 0.3448 -0.1476 0.6525 0.051 Uiso 1 1 calc R U . . .
O2 O 0.6327(2) -0.04000(10) 0.44556(13) 0.0536(6) Uani 1 1 d . . . . .
O1S O 0.7061(2) 0.73065(11) 1.1043(2) 0.0721(7) Uani 1 1 d . . . . .
O2A O 0.0483(5) 0.7400(3) 0.1078(7) 0.133(3) Uani 0.7 1 d . . P A 1
O1A O 0.2229(9) 0.7893(3) 0.1765(6) 0.134(3) Uani 0.7 1 d . . P A 1
O4A O 0.2336(7) 0.6864(3) 0.1507(7) 0.148(3) Uani 0.7 1 d . . P A 1
O3A O 0.2225(13) 0.7423(7) 0.0085(8) 0.201(6) Uani 0.7 1 d . . P A 1
C1S C 0.8032(5) 0.7842(3) 0.9406(4) 0.117(2) Uani 1 1 d . . . . .
H1S1 H 0.8012 0.7840 0.8635 0.176 Uiso 1 1 calc R U . . .
H1S2 H 0.7742 0.8231 0.9647 0.176 Uiso 1 1 calc R U . . .
H1S3 H 0.8919 0.7766 0.9701 0.176 Uiso 1 1 calc R U . . .
C2S C 0.5453(4) 0.76123(18) 0.9378(3) 0.0825(12) Uani 1 1 d . . . . .
H2S1 H 0.5357 0.7600 0.8607 0.124 Uiso 1 1 calc R U . . .
H2S2 H 0.4736 0.7395 0.9664 0.124 Uiso 1 1 calc R U . . .
H2S3 H 0.5441 0.8027 0.9616 0.124 Uiso 1 1 calc R U . . .
O1P O 0.3323(14) 0.7284(6) 0.1448(13) 0.139(5) Uani 0.3 1 d . . P A 2
O2P O 0.130(4) 0.7098(15) 0.1765(15) 0.275(18) Uani 0.3 1 d . . P A 2
O4P O 0.209(2) 0.8053(8) 0.1016(19) 0.146(8) Uani 0.3 1 d . . P A 2
O3P O 0.187(3) 0.7415(8) -0.0053(16) 0.146(11) Uani 0.3 1 d . . 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 N7 1.8934(18) . ?
Co1 N2 1.8975(18) . ?
Co1 N6 1.939(2) . ?
Co1 N3 1.9433(19) . ?
Co1 N1 1.9444(19) . ?
Co1 N8 1.9461(19) . ?
Cl1 O2P 1.276(13) . ?
Cl1 O3A 1.323(9) . ?
Cl1 O4A 1.371(6) . ?
Cl1 O1A 1.375(7) . ?
Cl1 O3P 1.43(2) . ?
Cl1 O4P 1.429(16) . ?
Cl1 O2A 1.437(5) . ?
Cl1 O1P 1.499(12) . ?
O1W H1WB 1.0010 . ?
O1W H1WA 0.9093 . ?
N1 C1 1.337(3) . ?
N1 C4 1.352(3) . ?
N2 C5 1.364(3) . ?
N2 C6 1.373(3) . ?
S1S O1S 1.505(3) . ?
S1S C1S 1.759(4) . ?
S1S C2S 1.766(4) . ?
N6 C11 1.333(3) . ?
N6 C14 1.355(3) . ?
N7 C16 1.371(3) . ?
N7 C15 1.373(3) . ?
O4 C16 1.210(3) . ?
N8 C20 1.345(3) . ?
N8 C17 1.349(3) . ?
N10 C17 1.319(3) . ?
N10 C18 1.340(3) . ?
N4 C4 1.314(3) . ?
N4 C3 1.336(3) . ?
C7 N5 1.316(3) . ?
C7 N3 1.342(3) . ?
C7 C6 1.512(3) . ?
N3 C10 1.343(3) . ?
N5 C8 1.335(3) . ?
O1 C5 1.206(3) . ?
C11 C12 1.375(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(4) . ?
C12 H12 0.9300 . ?
C13 N9 1.333(4) . ?
C13 H13 0.9300 . ?
N9 C14 1.306(3) . ?
C14 C15 1.510(4) . ?
C15 O3 1.200(3) . ?
C16 C17 1.508(3) . ?
C20 C19 1.383(4) . ?
C20 H20 0.9300 . ?
C19 C18 1.361(4) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C1 C2 1.381(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.519(3) . ?
C6 O2 1.202(3) . ?
C10 C9 1.373(3) . ?
C10 H10 0.9300 . ?
C9 C8 1.368(4) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 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
N7 Co1 N2 178.80(8) . . ?
N7 Co1 N6 82.95(8) . . ?
N2 Co1 N6 97.09(8) . . ?
N7 Co1 N3 95.61(8) . . ?
N2 Co1 N3 83.19(8) . . ?
N6 Co1 N3 90.68(8) . . ?
N7 Co1 N1 98.29(8) . . ?
N2 Co1 N1 82.90(8) . . ?
N6 Co1 N1 90.84(8) . . ?
N3 Co1 N1 166.09(8) . . ?
N7 Co1 N8 83.01(8) . . ?
N2 Co1 N8 96.96(8) . . ?
N6 Co1 N8 165.95(8) . . ?
N3 Co1 N8 91.18(8) . . ?
N1 Co1 N8 90.69(8) . . ?
O3A Cl1 O4A 106.3(7) . . ?
O3A Cl1 O1A 119.9(8) . . ?
O4A Cl1 O1A 113.1(5) . . ?
O2P Cl1 O3P 133.1(14) . . ?
O2P Cl1 O4P 130.7(18) . . ?
O3P Cl1 O4P 85.4(13) . . ?
O3A Cl1 O2A 107.7(7) . . ?
O4A Cl1 O2A 106.4(4) . . ?
O1A Cl1 O2A 102.5(5) . . ?
O2P Cl1 O1P 101.6(19) . . ?
O3P Cl1 O1P 104.4(13) . . ?
O4P Cl1 O1P 94.3(10) . . ?
H1WB O1W H1WA 119.2 . . ?
C1 N1 C4 117.5(2) . . ?
C1 N1 Co1 128.56(16) . . ?
C4 N1 Co1 113.88(15) . . ?
C5 N2 C6 123.63(19) . . ?
C5 N2 Co1 118.65(15) . . ?
C6 N2 Co1 117.67(15) . . ?
O1S S1S C1S 106.0(2) . . ?
O1S S1S C2S 106.76(17) . . ?
C1S S1S C2S 97.8(2) . . ?
C11 N6 C14 117.4(2) . . ?
C11 N6 Co1 128.36(17) . . ?
C14 N6 Co1 114.22(16) . . ?
C16 N7 C15 123.55(19) . . ?
C16 N7 Co1 118.18(15) . . ?
C15 N7 Co1 117.81(16) . . ?
C20 N8 C17 117.2(2) . . ?
C20 N8 Co1 128.88(16) . . ?
C17 N8 Co1 113.87(15) . . ?
C17 N10 C18 115.7(2) . . ?
C4 N4 C3 116.1(2) . . ?
N5 C7 N3 126.2(2) . . ?
N5 C7 C6 118.3(2) . . ?
N3 C7 C6 115.5(2) . . ?
C7 N3 C10 116.9(2) . . ?
C7 N3 Co1 113.89(15) . . ?
C10 N3 Co1 129.21(16) . . ?
C7 N5 C8 115.8(2) . . ?
N6 C11 C12 120.4(2) . . ?
N6 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
N9 C13 C12 122.8(3) . . ?
N9 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C14 N9 C13 116.2(2) . . ?
N9 C14 N6 125.6(2) . . ?
N9 C14 C15 119.7(2) . . ?
N6 C14 C15 114.6(2) . . ?
O3 C15 N7 127.9(3) . . ?
O3 C15 C14 122.4(2) . . ?
N7 C15 C14 109.74(19) . . ?
O4 C16 N7 128.3(2) . . ?
O4 C16 C17 122.2(2) . . ?
N7 C16 C17 109.53(19) . . ?
N10 C17 N8 126.0(2) . . ?
N10 C17 C16 118.7(2) . . ?
N8 C17 C16 115.3(2) . . ?
N8 C20 C19 119.9(2) . . ?
N8 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C18 C19 C20 118.2(2) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
N10 C18 C19 122.9(2) . . ?
N10 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
N1 C1 C2 120.2(2) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
N4 C3 C2 122.8(2) . . ?
N4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
N4 C4 N1 125.6(2) . . ?
N4 C4 C5 119.2(2) . . ?
N1 C4 C5 115.1(2) . . ?
O1 C5 N2 128.8(2) . . ?
O1 C5 C4 122.0(2) . . ?
N2 C5 C4 109.15(18) . . ?
O2 C6 N2 128.1(2) . . ?
O2 C6 C7 122.4(2) . . ?
N2 C6 C7 109.53(19) . . ?
N3 C10 C9 120.7(2) . . ?
N3 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C8 C9 C10 117.6(2) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
N5 C8 C9 122.8(2) . . ?
N5 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
S1S C1S H1S1 109.5 . . ?
S1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
S1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
S1S C2S H2S1 109.5 . . ?
S1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
S1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Co1 N2 C5 91.90(18) . . . . ?
N3 Co1 N2 C5 -178.26(19) . . . . ?
N1 Co1 N2 C5 1.93(18) . . . . ?
N8 Co1 N2 C5 -87.90(18) . . . . ?
N6 Co1 N2 C6 -85.53(18) . . . . ?
N3 Co1 N2 C6 4.31(18) . . . . ?
N1 Co1 N2 C6 -175.50(19) . . . . ?
N8 Co1 N2 C6 94.67(18) . . . . ?
N6 Co1 N7 C16 -179.70(19) . . . . ?
N3 Co1 N7 C16 90.30(18) . . . . ?
N1 Co1 N7 C16 -89.88(18) . . . . ?
N8 Co1 N7 C16 -0.20(17) . . . . ?
N6 Co1 N7 C15 7.74(18) . . . . ?
N3 Co1 N7 C15 -82.26(19) . . . . ?
N1 Co1 N7 C15 97.56(19) . . . . ?
N8 Co1 N7 C15 -172.76(19) . . . . ?
N5 C7 N3 C10 0.7(4) . . . . ?
C6 C7 N3 C10 -179.2(2) . . . . ?
N5 C7 N3 Co1 -177.0(2) . . . . ?
C6 C7 N3 Co1 3.1(3) . . . . ?
N3 C7 N5 C8 -2.1(4) . . . . ?
C6 C7 N5 C8 177.8(2) . . . . ?
C14 N6 C11 C12 0.3(4) . . . . ?
Co1 N6 C11 C12 178.53(19) . . . . ?
N6 C11 C12 C13 -1.1(4) . . . . ?
C11 C12 C13 N9 0.8(4) . . . . ?
C12 C13 N9 C14 0.4(4) . . . . ?
C13 N9 C14 N6 -1.3(4) . . . . ?
C13 N9 C14 C15 176.8(2) . . . . ?
C11 N6 C14 N9 1.0(4) . . . . ?
Co1 N6 C14 N9 -177.5(2) . . . . ?
C11 N6 C14 C15 -177.2(2) . . . . ?
Co1 N6 C14 C15 4.3(3) . . . . ?
C16 N7 C15 O3 -0.2(4) . . . . ?
Co1 N7 C15 O3 172.0(3) . . . . ?
C16 N7 C15 C14 -179.2(2) . . . . ?
Co1 N7 C15 C14 -7.1(3) . . . . ?
N9 C14 C15 O3 4.1(4) . . . . ?
N6 C14 C15 O3 -177.5(3) . . . . ?
N9 C14 C15 N7 -176.7(2) . . . . ?
N6 C14 C15 N7 1.6(3) . . . . ?
C15 N7 C16 O4 -4.5(4) . . . . ?
Co1 N7 C16 O4 -176.6(2) . . . . ?
C15 N7 C16 C17 174.2(2) . . . . ?
Co1 N7 C16 C17 2.1(3) . . . . ?
C18 N10 C17 N8 0.2(4) . . . . ?
C18 N10 C17 C16 178.8(2) . . . . ?
C20 N8 C17 N10 1.2(4) . . . . ?
Co1 N8 C17 N10 -177.6(2) . . . . ?
C20 N8 C17 C16 -177.4(2) . . . . ?
Co1 N8 C17 C16 3.8(3) . . . . ?
O4 C16 C17 N10 -3.7(4) . . . . ?
N7 C16 C17 N10 177.4(2) . . . . ?
O4 C16 C17 N8 175.0(2) . . . . ?
N7 C16 C17 N8 -3.8(3) . . . . ?
C17 N8 C20 C19 -1.3(3) . . . . ?
Co1 N8 C20 C19 177.29(18) . . . . ?
N8 C20 C19 C18 0.1(4) . . . . ?
C17 N10 C18 C19 -1.5(4) . . . . ?
C20 C19 C18 N10 1.4(4) . . . . ?
C4 N1 C1 C2 -2.6(4) . . . . ?
Co1 N1 C1 C2 176.21(19) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
C4 N4 C3 C2 -2.6(4) . . . . ?
C1 C2 C3 N4 3.0(4) . . . . ?
C3 N4 C4 N1 -0.6(4) . . . . ?
C3 N4 C4 C5 177.7(2) . . . . ?
C1 N1 C4 N4 3.1(4) . . . . ?
Co1 N1 C4 N4 -175.8(2) . . . . ?
C1 N1 C4 C5 -175.1(2) . . . . ?
Co1 N1 C4 C5 5.9(3) . . . . ?
C6 N2 C5 O1 -2.3(4) . . . . ?
Co1 N2 C5 O1 -179.6(2) . . . . ?
C6 N2 C5 C4 177.9(2) . . . . ?
Co1 N2 C5 C4 0.7(3) . . . . ?
N4 C4 C5 O1 -2.5(4) . . . . ?
N1 C4 C5 O1 175.9(2) . . . . ?
N4 C4 C5 N2 177.3(2) . . . . ?
N1 C4 C5 N2 -4.3(3) . . . . ?
C5 N2 C6 O2 -1.0(4) . . . . ?
Co1 N2 C6 O2 176.3(2) . . . . ?
C5 N2 C6 C7 179.1(2) . . . . ?
Co1 N2 C6 C7 -3.6(3) . . . . ?
N5 C7 C6 O2 0.4(4) . . . . ?
N3 C7 C6 O2 -179.7(2) . . . . ?
N5 C7 C6 N2 -179.7(2) . . . . ?
N3 C7 C6 N2 0.3(3) . . . . ?
C7 N3 C10 C9 1.3(4) . . . . ?
Co1 N3 C10 C9 178.71(19) . . . . ?
N3 C10 C9 C8 -1.9(4) . . . . ?
C7 N5 C8 C9 1.5(4) . . . . ?
C10 C9 C8 N5 0.4(4) . . . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480787'
_audit_update_record             
;
2017-06-07 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT411_shelx               
;
PROBLEM: Short Inter H...H Contact   H1S2   ..  H28     .       1.42 Ang.
RESPONSE:  Because of the packing in the structure this is the best  configuration for these hydrogen, any other will make the  same error or make short inter between hydrogen from DMSO and water  molecule hydrogens.
;
# Added during the CSD deposition process: Wednesday 07 June 2017 08:16 PM
# end Validation Reply Form


_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            'C92 H61 Co6 N48 O20 S10'
_chemical_formula_weight         2833.07

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'
Na Na 0.0362 0.0249 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   19.5807(5)
_cell_length_b                   24.4918(6)
_cell_length_c                   14.4619(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.8860(10)
_cell_angle_gamma                90
_cell_volume                     6130.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8826
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      26.41

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             2862
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.046
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22885
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10478
_reflns_number_gt                8975
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        ?
_computing_structure_solution    'SIR 2004 (Burla, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015), WinGX (Farrugia, 2012)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1568P)²+13.0950P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10478
_refine_ls_number_parameters     794
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   0.677
_refine_ls_restrained_S_all      0.677
_refine_ls_shift/su_max          0.009
_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
Co2 Co 0.76867(4) 0.38979(3) 0.95320(5) 0.0278(2) Uani 1 1 d . . . . .
Co1 Co 0.92472(4) 0.11048(3) 0.87570(5) 0.0285(2) Uani 1 1 d . . . . .
N11 N 0.7510(3) 0.3932(2) 1.0730(5) 0.0321(14) Uani 1 1 d . . . . .
N16 N 0.6809(3) 0.3423(2) 0.8793(5) 0.0319(12) Uani 1 1 d . . . . .
N12 N 0.8414(3) 0.3350(2) 1.0330(5) 0.0342(13) Uani 1 1 d . . . . .
N17 N 0.6957(3) 0.4450(2) 0.8779(5) 0.0333(13) Uani 1 1 d . . . . .
N18 N 0.8392(3) 0.4505(2) 1.0060(5) 0.0327(13) Uani 1 1 d . . . . .
N6 N 0.8552(3) 0.0482(2) 0.8229(5) 0.0357(13) Uani 1 1 d . . . . .
N8 N 1.0124(3) 0.1586(2) 0.9507(4) 0.0318(12) Uani 1 1 d . . . . .
O1 O 0.7650(3) 0.2270(2) 0.8031(4) 0.0496(13) Uani 1 1 d . . . . .
N2 N 0.8523(3) 0.1646(2) 0.7963(5) 0.0339(13) Uani 1 1 d . . . . .
N7 N 0.9977(3) 0.0550(2) 0.9527(4) 0.0337(13) Uani 1 1 d . . . . .
N1 N 0.8883(3) 0.1266(2) 0.9757(4) 0.0307(12) Uani 1 1 d . . . . .
N3 N 0.9437(3) 0.1088(2) 0.7553(5) 0.0333(14) Uani 1 1 d . . . . .
N4 N 0.8012(4) 0.1849(3) 1.0004(6) 0.0446(15) Uani 1 1 d . . . . .
O3 O 1.0159(3) -0.03820(19) 0.9532(5) 0.0482(13) Uani 1 1 d . . . . .
N13 N 0.8051(3) 0.3728(2) 0.8515(4) 0.0323(12) Uani 1 1 d . . . . .
O8 O 0.6780(3) 0.53928(19) 0.8793(5) 0.0472(13) Uani 1 1 d . . . . .
C36 C 0.7182(4) 0.4977(3) 0.9059(6) 0.0362(16) Uani 1 1 d . . . . .
O6 O 0.9260(3) 0.2717(2) 1.0245(5) 0.0507(14) Uani 1 1 d . . . . .
O4 O 1.1247(3) 0.0431(2) 1.0806(5) 0.0555(15) Uani 1 1 d . . . . .
C27 C 0.8594(4) 0.3340(3) 0.8839(5) 0.0355(15) Uani 1 1 d . . . . .
O2 O 0.7974(4) 0.2079(3) 0.6351(5) 0.0627(17) Uani 1 1 d . . . . .
C26 C 0.8816(4) 0.3094(3) 0.9904(6) 0.0365(15) Uani 1 1 d . . . . .
C17 C 1.0755(4) 0.1330(3) 1.0222(6) 0.0381(16) Uani 1 1 d . . . . .
C37 C 0.8049(4) 0.5005(3) 0.9772(6) 0.0349(15) Uani 1 1 d . . . . .
N20 N 0.8395(4) 0.5481(3) 1.0039(5) 0.0483(16) Uani 1 1 d . . . . .
N9 N 0.8557(4) -0.0476(2) 0.8214(5) 0.0442(15) Uani 1 1 d . . . . .
O7 O 0.5680(3) 0.4586(2) 0.7536(5) 0.0527(14) Uani 1 1 d . . . . .
N5 N 0.8964(4) 0.1463(3) 0.5863(5) 0.0460(15) Uani 1 1 d . . . . .
C14 C 0.8911(4) 0.0000(3) 0.8515(6) 0.0368(15) Uani 1 1 d . . . . .
C40 C 0.9160(4) 0.4518(3) 1.0618(6) 0.0441(17) Uani 1 1 d . . . . .
H40 H 0.9428 0.4190 1.0826 0.053 Uiso 1 1 calc R U . . .
C6 C 0.8420(4) 0.1767(3) 0.6974(6) 0.0380(16) Uani 1 1 d . . . . .
C8 C 0.9466(6) 0.1137(4) 0.5723(8) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.9465 0.1147 0.5080 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7796(4) 0.3938(3) 0.7552(6) 0.0362(16) Uani 1 1 d . . . . .
H30 H 0.7402 0.4196 0.7303 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6214(4) 0.4303(3) 0.8078(5) 0.0354(15) Uani 1 1 d . . . . .
C4 C 0.8340(4) 0.1669(2) 0.9469(6) 0.0346(15) Uani 1 1 d . . . . .
C15 C 0.9762(4) 0.0018(3) 0.9253(5) 0.0357(15) Uani 1 1 d . . . . .
N14 N 0.7990(4) 0.3579(3) 1.2459(5) 0.0483(16) Uani 1 1 d . . . . .
C34 C 0.6161(4) 0.3682(3) 0.8084(6) 0.0382(15) Uani 1 1 d . . . . .
C25 C 0.8515(5) 0.3247(3) 1.1322(6) 0.0447(18) Uani 1 1 d . . . . .
O5 O 0.8948(4) 0.2933(3) 1.1946(5) 0.069(2) Uani 1 1 d . . . . .
C16 C 1.0705(4) 0.0716(3) 1.0236(6) 0.0397(16) Uani 1 1 d . . . . .
C11 C 0.7780(4) 0.0499(3) 0.7584(7) 0.0455(18) Uani 1 1 d . . . . .
H11 H 0.7526 0.0831 0.7347 0.055 Uiso 1 1 calc R U . . .
C5 C 0.8125(4) 0.1905(3) 0.8401(6) 0.0343(15) Uani 1 1 d . . . . .
C10 C 0.9947(4) 0.0775(3) 0.7424(6) 0.0384(16) Uani 1 1 d . . . . .
H10 H 1.0281 0.0548 0.7961 0.046 Uiso 1 1 calc R U . . .
C1 C 0.9097(4) 0.1045(3) 1.0705(6) 0.0399(17) Uani 1 1 d . . . . .
H1 H 0.9450 0.0759 1.0936 0.048 Uiso 1 1 calc R U . . .
C20 C 1.0149(4) 0.2128(3) 0.9429(6) 0.0398(16) Uani 1 1 d . . . . .
H20 H 0.9723 0.2313 0.8925 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8679(5) 0.3374(3) 0.7342(7) 0.0497(19) Uani 1 1 d . . . . .
H28 H 0.8902 0.3253 0.6935 0.060 Uiso 1 1 calc R U . . .
N19 N 0.5517(4) 0.3447(3) 0.7433(6) 0.0540(18) Uani 1 1 d . . . . .
N10 N 1.1405(4) 0.1569(3) 1.0886(6) 0.0559(18) Uani 1 1 d . . . . .
C24 C 0.7980(4) 0.3609(3) 1.1529(5) 0.0351(15) Uani 1 1 d . . . . .
C31 C 0.6769(4) 0.2879(3) 0.8851(6) 0.0402(16) Uani 1 1 d . . . . .
H31 H 0.7188 0.2684 0.9345 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8981(4) 0.1419(3) 0.6758(6) 0.0370(16) Uani 1 1 d . . . . .
C29 C 0.8121(5) 0.3771(3) 0.6934(6) 0.0455(18) Uani 1 1 d . . . . .
H29 H 0.7970 0.3920 0.6275 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7009(4) 0.4246(3) 1.0894(6) 0.0395(16) Uani 1 1 d . . . . .
H21 H 0.6668 0.4474 1.0364 0.047 Uiso 1 1 calc R U . . .
C9 C 0.9975(5) 0.0793(4) 0.6473(7) 0.051(2) Uani 1 1 d . . . . .
H9 H 1.0322 0.0581 0.6358 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7512(5) 0.3893(3) 1.2609(7) 0.047(2) Uani 1 1 d . . . . .
H23 H 0.7515 0.3889 1.3254 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8235(5) 0.1637(3) 1.0964(7) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.8011 0.1758 1.1369 0.061 Uiso 1 1 calc R U . . .
C18 C 1.1430(5) 0.2119(3) 1.0852(8) 0.059(2) Uani 1 1 d . . . . .
H18 H 1.1867 0.2302 1.1338 0.071 Uiso 1 1 calc R U . . .
N15 N 0.8921(4) 0.3152(3) 0.8285(6) 0.0465(15) Uani 1 1 d . . . . .
C19 C 1.0811(5) 0.2420(3) 1.0096(7) 0.052(2) Uani 1 1 d . . . . .
H19 H 1.0839 0.2796 1.0043 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7374(5) 0.0006(4) 0.7286(7) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.6840 -0.0001 0.6878 0.068 Uiso 1 1 calc R U . . .
C32 C 0.6104(4) 0.2611(3) 0.8177(7) 0.0474(18) Uani 1 1 d . . . . .
H32 H 0.6082 0.2232 0.8182 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5494(5) 0.2898(3) 0.7516(7) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.5035 0.2715 0.7098 0.066 Uiso 1 1 calc R U . . .
C22 C 0.7003(5) 0.4232(3) 1.1827(6) 0.0449(17) Uani 1 1 d . . . . .
H22 H 0.6658 0.4448 1.1939 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7795(5) -0.0466(3) 0.7619(7) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.7533 -0.0798 0.7418 0.063 Uiso 1 1 calc R U . . .
C38 C 0.9168(5) 0.5463(3) 1.0609(8) 0.061(2) Uani 1 1 d . . . . .
H38 H 0.9443 0.5789 1.0816 0.073 Uiso 1 1 calc R U . . .
C39 C 0.9560(4) 0.4985(4) 1.0890(7) 0.054(2) Uani 1 1 d . . . . .
H39 H 1.0097 0.4982 1.1264 0.065 Uiso 1 1 calc R U . . .
Co3 Co 0.60823(8) 0.10295(5) 0.92866(14) 0.0760(4) Uani 1 1 d . . . . .
S1T S 0.81917(18) -0.01592(12) 1.0408(2) 0.0779(7) Uani 1 1 d . . . . .
S4T S 0.38070(15) 0.00256(11) 0.7871(2) 0.0739(7) Uani 1 1 d . . . . .
S3T S 0.6627(4) 0.2656(2) 1.1208(5) 0.188(3) Uani 1 1 d . . . . .
C4T C 0.4580(5) 0.0396(3) 0.8492(7) 0.0566(18) Uani 1 1 d . . . . .
N1T N 0.6976(5) 0.0552(3) 0.9955(7) 0.078(2) Uani 1 1 d . . . . .
N3T N 0.6246(5) 0.1697(4) 1.0090(8) 0.085(2) Uani 1 1 d . . . . .
C1T C 0.7486(5) 0.0254(4) 1.0129(7) 0.0624(19) Uani 1 1 d . . . . .
N4T N 0.5105(5) 0.0649(4) 0.8920(8) 0.088(3) Uani 1 1 d . . . . .
C3T C 0.6408(7) 0.2092(5) 1.0580(10) 0.092(3) Uani 1 1 d . . . . .
C2 C 0.8798(5) 0.1238(3) 1.1339(7) 0.0431(18) Uani 1 1 d . . . . .
H2 H 0.8974 0.1100 1.2012 0.052 Uiso 1 1 calc R U . . .
S1S S 0.4045(6) 0.8034(4) 0.4799(6) 0.222(4) Uani 1 1 d . . . . .
C1S C 0.4515(12) 0.8006(11) 0.5974(14) 0.177(9) Uani 1 1 d . . . . .
H1S1 H 0.5022 0.8151 0.6182 0.266 Uiso 0.5 1 calc R U P . .
H1S2 H 0.4266 0.8217 0.6290 0.266 Uiso 0.5 1 calc R U P . .
H1S3 H 0.4557 0.7633 0.6198 0.266 Uiso 0.5 1 calc R U P . .
O1S O 0.409(2) 0.7414(12) 0.406(2) 0.332(17) Uani 1 1 d . . . . .
C2S C 0.3165(15) 0.7778(15) 0.4457(18) 0.32(3) Uani 1 1 d . . . . .
H2S3 H 0.2858 0.7793 0.3710 0.480 Uiso 1 1 calc R U . . .
H2S2 H 0.3212 0.7406 0.4687 0.480 Uiso 1 1 calc R U . . .
H2S1 H 0.2920 0.7990 0.4778 0.480 Uiso 1 1 calc R U . . .
O1W O 0.5324(13) 0.7267(7) 0.7438(12) 0.224(9) Uani 1 1 d . . . . .
H1WA H 0.5834 0.7268 0.7424 0.336 Uiso 1 1 d R U . . .
H1WB H 0.5305 0.6899 0.7796 0.336 Uiso 1 1 d R U . . .
S2T S 0.5936(2) 0.11464(13) 0.5969(3) 0.0931(11) Uani 1 1 d . . . . .
C2T C 0.5991(6) 0.1170(4) 0.7123(14) 0.077(3) Uani 1 1 d . . . . .
N2T N 0.6031(7) 0.1192(4) 0.7951(11) 0.092(3) 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
Co2 N11 1.921(7) . ?
Co2 N12 1.903(6) . ?
Co2 N17 1.898(6) . ?
Co2 N18 1.927(6) . ?
Co2 N16 1.932(6) . ?
Co2 N13 1.956(6) . ?
Co1 N2 1.887(5) . ?
Co1 N7 1.908(5) . ?
Co1 N8 1.941(6) . ?
Co1 N6 1.948(6) . ?
Co1 N1 1.928(6) . ?
Co1 N3 1.943(6) . ?
N11 C21 1.352(9) . ?
N11 C24 1.346(9) . ?
N16 C31 1.338(8) . ?
N16 C34 1.359(9) . ?
N12 C26 1.360(8) . ?
N12 C25 1.377(9) . ?
N17 C35 1.376(9) . ?
N17 C36 1.362(9) . ?
N18 C40 1.334(9) . ?
N18 C37 1.366(9) . ?
N6 C14 1.337(9) . ?
N6 C11 1.356(9) . ?
N8 C20 1.336(9) . ?
N8 C17 1.339(9) . ?
O1 C5 1.218(8) . ?
N2 C5 1.369(8) . ?
N2 C6 1.381(9) . ?
N7 C15 1.369(9) . ?
N7 C16 1.373(9) . ?
N1 C1 1.346(10) . ?
N1 C4 1.366(8) . ?
N3 C7 1.348(9) . ?
N3 C10 1.339(9) . ?
N4 C4 1.292(9) . ?
N4 C3 1.349(11) . ?
O3 C15 1.196(8) . ?
N13 C27 1.335(9) . ?
N13 C30 1.343(9) . ?
O8 C36 1.234(8) . ?
C36 C37 1.520(9) . ?
O6 C26 1.204(8) . ?
O4 C16 1.215(8) . ?
C27 N15 1.321(9) . ?
C27 C26 1.516(10) . ?
O2 C6 1.193(9) . ?
C17 N10 1.320(9) . ?
C17 C16 1.506(9) . ?
C37 N20 1.312(9) . ?
N20 C38 1.344(11) . ?
N9 C13 1.330(10) . ?
N9 C14 1.321(9) . ?
O7 C35 1.193(8) . ?
N5 C7 1.284(10) . ?
N5 C8 1.354(12) . ?
C14 C15 1.502(10) . ?
C40 C39 1.337(11) . ?
C40 H40 0.9300 . ?
C6 C7 1.533(9) . ?
C8 C9 1.366(13) . ?
C8 H8 0.9300 . ?
C30 C29 1.379(11) . ?
C30 H30 0.9300 . ?
C35 C34 1.523(9) . ?
C4 C5 1.512(10) . ?
N14 C23 1.306(10) . ?
N14 C24 1.339(10) . ?
C34 N19 1.303(9) . ?
C25 O5 1.187(9) . ?
C25 C24 1.506(10) . ?
C11 C12 1.398(11) . ?
C11 H11 0.9300 . ?
C10 C9 1.403(12) . ?
C10 H10 0.9300 . ?
C1 C2 1.381(11) . ?
C1 H1 0.9300 . ?
C20 C19 1.396(11) . ?
C20 H20 0.9300 . ?
C28 N15 1.334(10) . ?
C28 C29 1.373(12) . ?
C28 H28 0.9300 . ?
N19 C33 1.353(11) . ?
N10 C18 1.351(11) . ?
C31 C32 1.374(10) . ?
C31 H31 0.9300 . ?
C29 H29 0.9300 . ?
C21 C22 1.356(11) . ?
C21 H21 0.9300 . ?
C9 H9 0.9300 . ?
C23 C22 1.380(12) . ?
C23 H23 0.9300 . ?
C3 C2 1.381(11) . ?
C3 H3 0.9300 . ?
C18 C19 1.402(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C12 C13 1.371(12) . ?
C12 H12 0.9300 . ?
C32 C33 1.329(12) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C22 H22 0.9300 . ?
C13 H13 0.9300 . ?
C38 C39 1.353(12) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
Co3 N2T 1.928(14) . ?
Co3 N3T 1.943(10) . ?
Co3 N1T 1.946(8) . ?
Co3 N4T 1.965(8) . ?
S1T C1T 1.604(9) . ?
S4T C4T 1.627(9) . ?
S3T C3T 1.597(13) . ?
C4T N4T 1.109(11) . ?
N1T C1T 1.165(11) . ?
N3T C3T 1.154(14) . ?
C2 H2 0.9300 . ?
S1S C1S 1.509(19) . ?
S1S C2S 1.68(2) . ?
S1S O1S 1.88(3) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C2S H2S3 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S1 0.9600 . ?
O1W H1WA 1.0096 . ?
O1W H1WB 1.0491 . ?
S2T C2T 1.622(18) . ?
C2T N2T 1.165(16) . ?

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
N11 Co2 N12 83.3(2) . . ?
N11 Co2 N17 94.7(2) . . ?
N12 Co2 N17 177.9(3) . . ?
N11 Co2 N18 90.5(2) . . ?
N12 Co2 N18 96.3(3) . . ?
N17 Co2 N18 83.4(2) . . ?
N11 Co2 N16 92.0(2) . . ?
N12 Co2 N16 97.5(2) . . ?
N17 Co2 N16 82.8(2) . . ?
N18 Co2 N16 166.2(2) . . ?
N11 Co2 N13 166.0(2) . . ?
N12 Co2 N13 82.7(2) . . ?
N17 Co2 N13 99.3(2) . . ?
N18 Co2 N13 90.9(2) . . ?
N16 Co2 N13 89.9(2) . . ?
N2 Co1 N7 178.5(3) . . ?
N2 Co1 N8 97.5(2) . . ?
N7 Co1 N8 83.2(2) . . ?
N2 Co1 N6 97.1(3) . . ?
N7 Co1 N6 82.3(2) . . ?
N8 Co1 N6 165.4(2) . . ?
N2 Co1 N1 82.9(2) . . ?
N7 Co1 N1 98.4(2) . . ?
N8 Co1 N1 89.8(2) . . ?
N6 Co1 N1 91.1(2) . . ?
N2 Co1 N3 82.8(2) . . ?
N7 Co1 N3 95.9(2) . . ?
N8 Co1 N3 91.4(2) . . ?
N6 Co1 N3 91.3(2) . . ?
N1 Co1 N3 165.7(2) . . ?
C21 N11 C24 116.5(7) . . ?
C21 N11 Co2 129.3(5) . . ?
C24 N11 Co2 114.1(5) . . ?
C31 N16 C34 116.8(6) . . ?
C31 N16 Co2 128.8(5) . . ?
C34 N16 Co2 114.3(4) . . ?
C26 N12 C25 123.7(6) . . ?
C26 N12 Co2 118.6(5) . . ?
C25 N12 Co2 117.7(5) . . ?
C35 N17 C36 123.5(6) . . ?
C35 N17 Co2 119.2(4) . . ?
C36 N17 Co2 116.8(5) . . ?
C40 N18 C37 114.7(6) . . ?
C40 N18 Co2 130.9(5) . . ?
C37 N18 Co2 114.3(4) . . ?
C14 N6 C11 119.8(6) . . ?
C14 N6 Co1 113.6(5) . . ?
C11 N6 Co1 126.5(5) . . ?
C20 N8 C17 118.2(6) . . ?
C20 N8 Co1 127.9(5) . . ?
C17 N8 Co1 113.8(5) . . ?
C5 N2 C6 122.8(6) . . ?
C5 N2 Co1 118.2(4) . . ?
C6 N2 Co1 119.1(4) . . ?
C15 N7 C16 124.7(6) . . ?
C15 N7 Co1 117.7(4) . . ?
C16 N7 Co1 117.2(5) . . ?
C1 N1 C4 115.3(6) . . ?
C1 N1 Co1 129.4(5) . . ?
C4 N1 Co1 115.3(5) . . ?
C7 N3 C10 117.7(6) . . ?
C7 N3 Co1 115.0(5) . . ?
C10 N3 Co1 127.2(5) . . ?
C4 N4 C3 118.2(7) . . ?
C27 N13 C30 119.0(6) . . ?
C27 N13 Co2 113.5(5) . . ?
C30 N13 Co2 127.4(5) . . ?
O8 C36 N17 128.2(7) . . ?
O8 C36 C37 121.4(6) . . ?
N17 C36 C37 110.4(6) . . ?
N15 C27 N13 124.6(7) . . ?
N15 C27 C26 119.1(6) . . ?
N13 C27 C26 116.3(6) . . ?
O6 C26 N12 129.0(7) . . ?
O6 C26 C27 122.1(6) . . ?
N12 C26 C27 108.9(5) . . ?
N10 C17 N8 125.6(7) . . ?
N10 C17 C16 118.6(6) . . ?
N8 C17 C16 115.8(6) . . ?
N20 C37 N18 126.4(6) . . ?
N20 C37 C36 120.0(6) . . ?
N18 C37 C36 113.6(6) . . ?
C37 N20 C38 115.5(7) . . ?
C13 N9 C14 117.1(7) . . ?
C7 N5 C8 115.0(7) . . ?
N9 C14 N6 123.9(7) . . ?
N9 C14 C15 119.8(6) . . ?
N6 C14 C15 116.3(6) . . ?
N18 C40 C39 122.6(8) . . ?
N18 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
O2 C6 N2 128.3(7) . . ?
O2 C6 C7 123.1(7) . . ?
N2 C6 C7 108.6(6) . . ?
N5 C8 C9 123.8(9) . . ?
N5 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C29 C30 N13 119.9(7) . . ?
C29 C30 H30 120.1 . . ?
N13 C30 H30 120.1 . . ?
O7 C35 N17 129.1(6) . . ?
O7 C35 C34 122.9(6) . . ?
N17 C35 C34 108.0(5) . . ?
N4 C4 N1 126.8(7) . . ?
N4 C4 C5 120.1(6) . . ?
N1 C4 C5 113.1(6) . . ?
O3 C15 N7 128.2(7) . . ?
O3 C15 C14 123.1(6) . . ?
N7 C15 C14 108.7(6) . . ?
C23 N14 C24 117.4(7) . . ?
N19 C34 N16 125.8(7) . . ?
N19 C34 C35 118.8(6) . . ?
N16 C34 C35 115.4(6) . . ?
O5 C25 N12 128.0(7) . . ?
O5 C25 C24 123.1(7) . . ?
N12 C25 C24 108.9(6) . . ?
O4 C16 N7 127.5(7) . . ?
O4 C16 C17 122.8(6) . . ?
N7 C16 C17 109.7(5) . . ?
C12 C11 N6 118.3(7) . . ?
C12 C11 H11 120.8 . . ?
N6 C11 H11 120.8 . . ?
O1 C5 N2 128.3(6) . . ?
O1 C5 C4 121.3(6) . . ?
N2 C5 C4 110.4(5) . . ?
N3 C10 C9 119.5(7) . . ?
N3 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N1 C1 C2 120.9(7) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
N8 C20 C19 120.6(7) . . ?
N8 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N15 C28 C29 124.0(7) . . ?
N15 C28 H28 118.0 . . ?
C29 C28 H28 118.0 . . ?
C34 N19 C33 115.9(7) . . ?
C17 N10 C18 117.1(7) . . ?
N14 C24 N11 125.2(6) . . ?
N14 C24 C25 118.9(6) . . ?
N11 C24 C25 115.8(6) . . ?
N16 C31 C32 119.6(7) . . ?
N16 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N5 C7 N3 127.2(7) . . ?
N5 C7 C6 118.4(6) . . ?
N3 C7 C6 114.4(6) . . ?
C30 C29 C28 116.5(7) . . ?
C30 C29 H29 121.7 . . ?
C28 C29 H29 121.7 . . ?
N11 C21 C22 120.3(7) . . ?
N11 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C10 C9 C8 116.7(8) . . ?
C10 C9 H9 121.7 . . ?
C8 C9 H9 121.7 . . ?
N14 C23 C22 121.1(7) . . ?
N14 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
N4 C3 C2 119.5(7) . . ?
N4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
N10 C18 C19 121.2(7) . . ?
N10 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C27 N15 C28 115.9(6) . . ?
C20 C19 C18 117.1(7) . . ?
C20 C19 H19 121.5 . . ?
C18 C19 H19 121.5 . . ?
C11 C12 C13 117.4(8) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C33 C32 C31 119.5(7) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 N19 122.2(7) . . ?
C32 C33 H33 118.9 . . ?
N19 C33 H33 118.9 . . ?
C23 C22 C21 119.5(7) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N9 C13 C12 123.4(7) . . ?
N9 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C39 C38 N20 122.0(7) . . ?
C39 C38 H38 119.0 . . ?
N20 C38 H38 119.0 . . ?
C38 C39 C40 118.7(7) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
N2T Co3 N3T 110.0(4) . . ?
N2T Co3 N1T 103.6(5) . . ?
N3T Co3 N1T 110.5(4) . . ?
N2T Co3 N4T 103.8(4) . . ?
N3T Co3 N4T 115.3(4) . . ?
N1T Co3 N4T 112.6(4) . . ?
N4T C4T S4T 179.5(10) . . ?
C1T N1T Co3 164.7(9) . . ?
C3T N3T Co3 174.1(9) . . ?
N1T C1T S1T 178.0(9) . . ?
C4T N4T Co3 161.4(9) . . ?
N3T C3T S3T 177.1(12) . . ?
C3 C2 C1 119.3(8) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C1S S1S C2S 108.5(13) . . ?
C1S S1S O1S 115.8(14) . . ?
C2S S1S O1S 81.1(17) . . ?
S1S C1S H1S1 109.5 . . ?
S1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
S1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
S1S C2S H2S3 109.5 . . ?
S1S C2S H2S2 109.5 . . ?
H2S3 C2S H2S2 109.5 . . ?
S1S C2S H2S1 109.5 . . ?
H2S3 C2S H2S1 109.5 . . ?
H2S2 C2S H2S1 109.5 . . ?
H1WA O1W H1WB 105.9 . . ?
N2T C2T S2T 179.4(11) . . ?
C2T N2T Co3 165.4(9) . . ?

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
N11 Co2 N17 C35 -94.0(5) . . . . ?
N18 Co2 N17 C35 176.0(5) . . . . ?
N16 Co2 N17 C35 -2.6(5) . . . . ?
N13 Co2 N17 C35 86.2(5) . . . . ?
N11 Co2 N17 C36 78.6(5) . . . . ?
N18 Co2 N17 C36 -11.3(5) . . . . ?
N16 Co2 N17 C36 170.1(5) . . . . ?
N13 Co2 N17 C36 -101.2(5) . . . . ?
N8 Co1 N2 C5 -86.5(5) . . . . ?
N6 Co1 N2 C5 92.6(5) . . . . ?
N1 Co1 N2 C5 2.4(5) . . . . ?
N3 Co1 N2 C5 -176.9(5) . . . . ?
N8 Co1 N2 C6 93.1(6) . . . . ?
N6 Co1 N2 C6 -87.8(6) . . . . ?
N1 Co1 N2 C6 -178.0(6) . . . . ?
N3 Co1 N2 C6 2.7(5) . . . . ?
C35 N17 C36 O8 3.6(11) . . . . ?
Co2 N17 C36 O8 -168.7(6) . . . . ?
C35 N17 C36 C37 -175.2(6) . . . . ?
Co2 N17 C36 C37 12.5(7) . . . . ?
C30 N13 C27 N15 1.7(10) . . . . ?
Co2 N13 C27 N15 179.1(6) . . . . ?
C30 N13 C27 C26 -176.0(6) . . . . ?
Co2 N13 C27 C26 1.4(7) . . . . ?
C25 N12 C26 O6 7.0(12) . . . . ?
Co2 N12 C26 O6 -174.7(6) . . . . ?
C25 N12 C26 C27 -175.9(7) . . . . ?
Co2 N12 C26 C27 2.3(7) . . . . ?
N15 C27 C26 O6 -2.9(11) . . . . ?
N13 C27 C26 O6 174.9(7) . . . . ?
N15 C27 C26 N12 179.8(6) . . . . ?
N13 C27 C26 N12 -2.4(8) . . . . ?
C20 N8 C17 N10 1.8(12) . . . . ?
Co1 N8 C17 N10 -174.6(7) . . . . ?
C20 N8 C17 C16 -177.0(6) . . . . ?
Co1 N8 C17 C16 6.6(8) . . . . ?
C40 N18 C37 N20 -4.0(11) . . . . ?
Co2 N18 C37 N20 178.8(6) . . . . ?
C40 N18 C37 C36 175.0(6) . . . . ?
Co2 N18 C37 C36 -2.2(7) . . . . ?
O8 C36 C37 N20 -6.3(10) . . . . ?
N17 C36 C37 N20 172.6(7) . . . . ?
O8 C36 C37 N18 174.6(7) . . . . ?
N17 C36 C37 N18 -6.4(8) . . . . ?
N18 C37 N20 C38 3.5(12) . . . . ?
C36 C37 N20 C38 -175.4(7) . . . . ?
C13 N9 C14 N6 -2.2(11) . . . . ?
C13 N9 C14 C15 175.4(7) . . . . ?
C11 N6 C14 N9 -0.7(11) . . . . ?
Co1 N6 C14 N9 -177.4(6) . . . . ?
C11 N6 C14 C15 -178.4(6) . . . . ?
Co1 N6 C14 C15 4.9(7) . . . . ?
C37 N18 C40 C39 1.1(11) . . . . ?
Co2 N18 C40 C39 177.7(7) . . . . ?
C5 N2 C6 O2 -3.4(12) . . . . ?
Co1 N2 C6 O2 177.0(7) . . . . ?
C5 N2 C6 C7 177.7(6) . . . . ?
Co1 N2 C6 C7 -1.9(8) . . . . ?
C7 N5 C8 C9 -1.7(13) . . . . ?
C27 N13 C30 C29 -3.0(10) . . . . ?
Co2 N13 C30 C29 180.0(5) . . . . ?
C36 N17 C35 O7 8.1(12) . . . . ?
Co2 N17 C35 O7 -179.8(6) . . . . ?
C36 N17 C35 C34 -172.2(6) . . . . ?
Co2 N17 C35 C34 0.0(7) . . . . ?
C3 N4 C4 N1 2.2(11) . . . . ?
C3 N4 C4 C5 -178.5(7) . . . . ?
C1 N1 C4 N4 -0.9(10) . . . . ?
Co1 N1 C4 N4 -179.8(6) . . . . ?
C1 N1 C4 C5 179.7(6) . . . . ?
Co1 N1 C4 C5 0.8(7) . . . . ?
C16 N7 C15 O3 -3.7(12) . . . . ?
Co1 N7 C15 O3 169.0(6) . . . . ?
C16 N7 C15 C14 176.2(6) . . . . ?
Co1 N7 C15 C14 -11.2(7) . . . . ?
N9 C14 C15 O3 5.8(10) . . . . ?
N6 C14 C15 O3 -176.4(7) . . . . ?
N9 C14 C15 N7 -174.1(6) . . . . ?
N6 C14 C15 N7 3.7(8) . . . . ?
C31 N16 C34 N19 -2.6(12) . . . . ?
Co2 N16 C34 N19 174.2(7) . . . . ?
C31 N16 C34 C35 176.9(6) . . . . ?
Co2 N16 C34 C35 -6.2(8) . . . . ?
O7 C35 C34 N19 3.5(11) . . . . ?
N17 C35 C34 N19 -176.3(7) . . . . ?
O7 C35 C34 N16 -176.2(7) . . . . ?
N17 C35 C34 N16 4.1(8) . . . . ?
C26 N12 C25 O5 -0.1(14) . . . . ?
Co2 N12 C25 O5 -178.3(8) . . . . ?
C26 N12 C25 C24 179.4(6) . . . . ?
Co2 N12 C25 C24 1.1(9) . . . . ?
C15 N7 C16 O4 -8.1(12) . . . . ?
Co1 N7 C16 O4 179.3(7) . . . . ?
C15 N7 C16 C17 171.9(6) . . . . ?
Co1 N7 C16 C17 -0.7(8) . . . . ?
N10 C17 C16 O4 -2.8(12) . . . . ?
N8 C17 C16 O4 176.1(7) . . . . ?
N10 C17 C16 N7 177.2(7) . . . . ?
N8 C17 C16 N7 -3.9(9) . . . . ?
C14 N6 C11 C12 3.7(12) . . . . ?
Co1 N6 C11 C12 179.9(6) . . . . ?
C6 N2 C5 O1 -1.4(11) . . . . ?
Co1 N2 C5 O1 178.2(6) . . . . ?
C6 N2 C5 C4 177.9(6) . . . . ?
Co1 N2 C5 C4 -2.6(7) . . . . ?
N4 C4 C5 O1 0.9(10) . . . . ?
N1 C4 C5 O1 -179.6(6) . . . . ?
N4 C4 C5 N2 -178.4(6) . . . . ?
N1 C4 C5 N2 1.1(8) . . . . ?
C7 N3 C10 C9 -1.7(10) . . . . ?
Co1 N3 C10 C9 176.2(6) . . . . ?
C4 N1 C1 C2 -2.5(10) . . . . ?
Co1 N1 C1 C2 176.3(5) . . . . ?
C17 N8 C20 C19 -1.7(10) . . . . ?
Co1 N8 C20 C19 174.1(6) . . . . ?
N16 C34 N19 C33 3.0(13) . . . . ?
C35 C34 N19 C33 -176.5(7) . . . . ?
N8 C17 N10 C18 1.1(13) . . . . ?
C16 C17 N10 C18 179.9(8) . . . . ?
C23 N14 C24 N11 -1.0(12) . . . . ?
C23 N14 C24 C25 -179.2(7) . . . . ?
C21 N11 C24 N14 -0.2(10) . . . . ?
Co2 N11 C24 N14 177.1(6) . . . . ?
C21 N11 C24 C25 178.0(6) . . . . ?
Co2 N11 C24 C25 -4.7(8) . . . . ?
O5 C25 C24 N14 0.2(13) . . . . ?
N12 C25 C24 N14 -179.3(7) . . . . ?
O5 C25 C24 N11 -178.2(8) . . . . ?
N12 C25 C24 N11 2.3(9) . . . . ?
C34 N16 C31 C32 2.9(10) . . . . ?
Co2 N16 C31 C32 -173.4(6) . . . . ?
C8 N5 C7 N3 -0.1(12) . . . . ?
C8 N5 C7 C6 -179.0(7) . . . . ?
C10 N3 C7 N5 1.8(11) . . . . ?
Co1 N3 C7 N5 -176.3(7) . . . . ?
C10 N3 C7 C6 -179.3(6) . . . . ?
Co1 N3 C7 C6 2.6(8) . . . . ?
O2 C6 C7 N5 -0.5(11) . . . . ?
N2 C6 C7 N5 178.5(7) . . . . ?
O2 C6 C7 N3 -179.5(7) . . . . ?
N2 C6 C7 N3 -0.5(9) . . . . ?
N13 C30 C29 C28 2.5(11) . . . . ?
N15 C28 C29 C30 -0.6(13) . . . . ?
C24 N11 C21 C22 0.6(10) . . . . ?
Co2 N11 C21 C22 -176.2(6) . . . . ?
N3 C10 C9 C8 0.0(12) . . . . ?
N5 C8 C9 C10 1.7(14) . . . . ?
C24 N14 C23 C22 1.8(12) . . . . ?
C4 N4 C3 C2 -0.1(12) . . . . ?
C17 N10 C18 C19 -4.1(14) . . . . ?
N13 C27 N15 C28 0.2(11) . . . . ?
C26 C27 N15 C28 177.8(7) . . . . ?
C29 C28 N15 C27 -0.7(12) . . . . ?
N8 C20 C19 C18 -1.1(12) . . . . ?
N10 C18 C19 C20 4.1(14) . . . . ?
N6 C11 C12 C13 -3.7(13) . . . . ?
N16 C31 C32 C33 -4.0(12) . . . . ?
C31 C32 C33 N19 4.5(14) . . . . ?
C34 N19 C33 C32 -3.9(14) . . . . ?
N14 C23 C22 C21 -1.4(13) . . . . ?
N11 C21 C22 C23 0.1(12) . . . . ?
C14 N9 C13 C12 2.0(12) . . . . ?
C11 C12 C13 N9 0.9(14) . . . . ?
C37 N20 C38 C39 -0.3(14) . . . . ?
N20 C38 C39 C40 -2.2(15) . . . . ?
N18 C40 C39 C38 1.7(14) . . . . ?
N4 C3 C2 C1 -3.0(12) . . . . ?
N1 C1 C2 C3 4.4(11) . . . . ?

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.060


