# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2126529'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-10-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H38 Co2 N16 O8 S4, 2(C2 H3 N)'
_chemical_formula_sum            'C44 H44 Co2 N18 O8 S4'
_chemical_formula_weight         1199.07
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.6076(7)
_cell_length_b                   11.4314(10)
_cell_length_c                   14.1068(13)
_cell_angle_alpha                111.160(3)
_cell_angle_beta                 92.134(3)
_cell_angle_gamma                105.776(3)
_cell_volume                     1231.46(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2331
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   25.48
_shelx_estimated_absorpt_T_min   2.49
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16878
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.701
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.0576
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3323
_reflns_number_total             4675
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+1.0821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1061
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Co1 Co 0.46295(6) 0.36659(5) 0.64204(4) 0.00897(15) Uani 1 1 d . . . . .
S1 S 0.22418(11) 0.33005(10) 0.81356(8) 0.0114(2) Uani 1 1 d . . . . .
S2 S 0.82284(10) 0.59572(10) 0.72652(8) 0.0110(2) Uani 1 1 d . . . . .
O1 O 0.2066(3) 0.1951(3) 0.7472(2) 0.0156(6) Uani 1 1 d . . . . .
O2 O 0.0738(3) 0.3636(3) 0.8249(2) 0.0210(7) Uani 1 1 d . . . . .
O3 O 0.8698(3) 0.4815(3) 0.6656(2) 0.0147(6) Uani 1 1 d . . . . .
O4 O 0.8603(3) 0.7035(3) 0.6905(2) 0.0147(6) Uani 1 1 d . . . . .
N1 N 0.5523(4) 0.2292(3) 0.6766(3) 0.0119(7) Uani 1 1 d . . . . .
N2 N 0.3000(3) 0.1799(3) 0.5409(2) 0.0095(7) Uani 1 1 d . . . . .
N3 N 0.6364(3) 0.5441(3) 0.7369(3) 0.0109(7) Uani 1 1 d . . . . .
N4 N 0.3578(3) 0.4223(3) 0.7742(2) 0.0101(7) Uani 1 1 d . . . . .
N5 N 0.5786(3) 0.3725(3) 0.5065(2) 0.0090(7) Uani 1 1 d . . . . .
N6 N 0.6478(3) 0.5140(3) 0.4151(2) 0.0098(7) Uani 1 1 d . . . . .
N7 N 0.4683(4) 0.0056(3) 0.6630(3) 0.0146(8) Uani 1 1 d . . . . .
N8 N 0.2441(4) -0.0515(3) 0.4934(3) 0.0137(8) Uani 1 1 d . . . . .
N9 N -0.0731(4) 0.0633(4) 0.9143(3) 0.0255(9) Uani 1 1 d . . . . .
C1 C 0.5627(4) 0.4681(4) 0.4785(3) 0.0078(8) Uani 1 1 d . . . . .
C2 C 0.6733(4) 0.2591(4) 0.7516(3) 0.0154(9) Uani 1 1 d . . . . .
H2 H 0.745733 0.346554 0.781186 0.019 Uiso 1 1 calc R U . . .
C3 C 0.1306(4) -0.0713(4) 0.4163(3) 0.0150(9) Uani 1 1 d . . . . .
H3 H 0.069427 -0.159124 0.373275 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6926(4) 0.3155(4) 0.4676(3) 0.0110(8) Uani 1 1 d . . . . .
H4 H 0.706154 0.244909 0.483970 0.013 Uiso 1 1 calc R U . . .
C5 C 0.3101(5) 0.3523(4) 0.9371(3) 0.0203(10) Uani 1 1 d . . . . .
H5A H 0.232617 0.296108 0.963805 0.030 Uiso 1 1 calc R U . . .
H5B H 0.333913 0.444768 0.983469 0.030 Uiso 1 1 calc R U . . .
H5C H 0.411398 0.328362 0.932370 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5589(4) 0.6278(4) 0.8048(3) 0.0097(8) Uani 1 1 d . . . . .
C7 C 0.3902(4) 0.7724(4) 0.9425(3) 0.0149(9) Uani 1 1 d . . . . .
H7 H 0.334948 0.821363 0.991204 0.018 Uiso 1 1 calc R U . . .
C8 C 0.4548(4) 0.1029(4) 0.6351(3) 0.0109(9) Uani 1 1 d . . . . .
C9 C 0.9375(4) 0.6603(4) 0.8511(3) 0.0166(9) Uani 1 1 d . . . . .
H9A H 0.916815 0.591713 0.879288 0.025 Uiso 1 1 calc R U . . .
H9B H 0.904966 0.734943 0.895967 0.025 Uiso 1 1 calc R U . . .
H9C H 1.054098 0.690026 0.846740 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3234(4) 0.0735(4) 0.5509(3) 0.0110(9) Uani 1 1 d . . . . .
C11 C 0.6141(4) 0.7641(4) 0.8469(3) 0.0132(9) Uani 1 1 d . . . . .
H11 H 0.710732 0.808898 0.828516 0.016 Uiso 1 1 calc R U . . .
C12 C 0.1880(4) 0.1571(4) 0.4616(3) 0.0128(9) Uani 1 1 d . . . . .
H12 H 0.169819 0.229542 0.450075 0.015 Uiso 1 1 calc R U . . .
C13 C 0.5313(4) 0.8368(4) 0.9157(3) 0.0160(9) Uani 1 1 d . . . . .
H13 H 0.571477 0.930351 0.944009 0.019 Uiso 1 1 calc R U . . .
C14 C 0.4103(4) 0.5604(4) 0.8289(3) 0.0100(8) Uani 1 1 d . . . . .
C15 C 0.0314(5) 0.0253(4) 0.8842(3) 0.0191(10) Uani 1 1 d . . . . .
C16 C 0.7642(4) 0.4598(4) 0.3792(3) 0.0117(9) Uani 1 1 d . . . . .
H16 H 0.830539 0.491182 0.335779 0.014 Uiso 1 1 calc R U . . .
C17 C 0.6959(4) 0.1671(4) 0.7871(3) 0.0154(9) Uani 1 1 d . . . . .
H17 H 0.780545 0.189156 0.841488 0.019 Uiso 1 1 calc R U . . .
C18 C 0.0998(5) 0.0309(4) 0.3973(3) 0.0161(9) Uani 1 1 d . . . . .
H18 H 0.020371 0.014767 0.341785 0.019 Uiso 1 1 calc R U . . .
C19 C 0.5889(5) 0.0398(4) 0.7397(3) 0.0179(10) Uani 1 1 d . . . . .
H19 H 0.602060 -0.025807 0.762764 0.021 Uiso 1 1 calc R U . . .
C20 C 0.7902(4) 0.3596(4) 0.4038(3) 0.0137(9) Uani 1 1 d . . . . .
H20 H 0.872937 0.321709 0.377631 0.016 Uiso 1 1 calc R U . . .
C21 C 0.1645(5) -0.0260(4) 0.8443(4) 0.0239(11) Uani 1 1 d . . . . .
H21A H 0.120864 -0.104685 0.780944 0.036 Uiso 1 1 calc R U . . .
H21B H 0.215446 -0.048891 0.895616 0.036 Uiso 1 1 calc R U . . .
H21C H 0.246232 0.041366 0.829718 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3292(4) 0.6352(4) 0.8979(3) 0.0128(9) Uani 1 1 d . . . . .
H22 H 0.230209 0.591751 0.914991 0.015 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.116(3) . ?
Co1 N2 2.141(3) . ?
Co1 N3 2.093(3) . ?
Co1 N4 2.069(3) . ?
Co1 N5 2.202(3) . ?
Co1 N6 2.206(3) 2_666 ?
S1 O1 1.449(3) . ?
S1 O2 1.446(3) . ?
S1 N4 1.598(3) . ?
S1 C5 1.769(4) . ?
S2 O3 1.453(3) . ?
S2 O4 1.458(3) . ?
S2 N3 1.584(3) . ?
S2 C9 1.773(4) . ?
N1 C2 1.336(5) . ?
N1 C8 1.351(5) . ?
N2 C10 1.341(5) . ?
N2 C12 1.349(5) . ?
N3 C6 1.418(5) . ?
N4 C14 1.414(5) . ?
N5 C1 1.326(5) . ?
N5 C4 1.349(5) . ?
N6 C1 1.339(5) . ?
N6 C16 1.339(5) . ?
N7 C8 1.338(5) . ?
N7 C19 1.337(5) . ?
N8 C3 1.346(5) . ?
N8 C10 1.326(5) . ?
N9 C15 1.134(5) . ?
C1 C1 1.490(7) 2_666 ?
C2 H2 0.9500 . ?
C2 C17 1.371(6) . ?
C3 H3 0.9500 . ?
C3 C18 1.377(6) . ?
C4 H4 0.9500 . ?
C4 C20 1.387(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.383(5) . ?
C6 C14 1.425(5) . ?
C7 H7 0.9500 . ?
C7 C13 1.382(5) . ?
C7 C22 1.396(6) . ?
C8 C10 1.486(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C13 1.389(5) . ?
C12 H12 0.9500 . ?
C12 C18 1.375(6) . ?
C13 H13 0.9500 . ?
C14 C22 1.393(5) . ?
C15 C21 1.465(6) . ?
C16 H16 0.9500 . ?
C16 C20 1.380(6) . ?
C17 H17 0.9500 . ?
C17 C19 1.391(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 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
N1 Co1 N2 76.51(13) . . ?
N1 Co1 N5 101.40(12) . . ?
N1 Co1 N6 171.73(13) . 2_666 ?
N2 Co1 N5 86.28(11) . . ?
N2 Co1 N6 95.70(12) . 2_666 ?
N3 Co1 N1 100.88(13) . . ?
N3 Co1 N2 175.82(12) . . ?
N3 Co1 N5 91.09(12) . . ?
N3 Co1 N6 86.74(12) . 2_666 ?
N4 Co1 N1 95.22(13) . . ?
N4 Co1 N2 105.97(11) . . ?
N4 Co1 N3 77.39(12) . . ?
N4 Co1 N5 161.35(12) . . ?
N4 Co1 N6 89.55(12) . 2_666 ?
N5 Co1 N6 75.02(11) . 2_666 ?
O1 S1 N4 106.84(16) . . ?
O1 S1 C5 106.37(19) . . ?
O2 S1 O1 115.40(17) . . ?
O2 S1 N4 114.02(18) . . ?
O2 S1 C5 106.9(2) . . ?
N4 S1 C5 106.68(18) . . ?
O3 S2 O4 115.20(16) . . ?
O3 S2 N3 107.10(17) . . ?
O3 S2 C9 106.78(19) . . ?
O4 S2 N3 113.89(17) . . ?
O4 S2 C9 105.88(18) . . ?
N3 S2 C9 107.53(18) . . ?
C2 N1 Co1 125.6(3) . . ?
C2 N1 C8 117.0(4) . . ?
C8 N1 Co1 115.6(3) . . ?
C10 N2 Co1 116.2(3) . . ?
C10 N2 C12 116.4(3) . . ?
C12 N2 Co1 127.0(3) . . ?
S2 N3 Co1 127.57(19) . . ?
C6 N3 Co1 110.2(2) . . ?
C6 N3 S2 121.4(3) . . ?
S1 N4 Co1 127.77(19) . . ?
C14 N4 Co1 112.1(2) . . ?
C14 N4 S1 120.1(3) . . ?
C1 N5 Co1 113.6(2) . . ?
C1 N5 C4 116.9(3) . . ?
C4 N5 Co1 127.2(3) . . ?
C1 N6 Co1 113.7(2) . 2_666 ?
C1 N6 C16 116.0(3) . . ?
C16 N6 Co1 128.6(3) . 2_666 ?
C19 N7 C8 115.5(4) . . ?
C10 N8 C3 115.5(4) . . ?
N5 C1 N6 126.8(3) . . ?
N5 C1 C1 117.2(4) . 2_666 ?
N6 C1 C1 116.0(4) . 2_666 ?
N1 C2 H2 119.1 . . ?
N1 C2 C17 121.8(4) . . ?
C17 C2 H2 119.1 . . ?
N8 C3 H3 118.7 . . ?
N8 C3 C18 122.5(4) . . ?
C18 C3 H3 118.7 . . ?
N5 C4 H4 119.9 . . ?
N5 C4 C20 120.3(4) . . ?
C20 C4 H4 119.9 . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C14 114.5(3) . . ?
C11 C6 N3 126.1(3) . . ?
C11 C6 C14 119.4(3) . . ?
C13 C7 H7 120.1 . . ?
C13 C7 C22 119.7(4) . . ?
C22 C7 H7 120.1 . . ?
N1 C8 C10 115.3(4) . . ?
N7 C8 N1 125.7(4) . . ?
N7 C8 C10 119.0(3) . . ?
S2 C9 H9A 109.5 . . ?
S2 C9 H9B 109.5 . . ?
S2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C8 114.7(3) . . ?
N8 C10 N2 126.8(4) . . ?
N8 C10 C8 118.5(4) . . ?
C6 C11 H11 119.3 . . ?
C6 C11 C13 121.4(3) . . ?
C13 C11 H11 119.3 . . ?
N2 C12 H12 119.4 . . ?
N2 C12 C18 121.1(4) . . ?
C18 C12 H12 119.4 . . ?
C7 C13 C11 119.7(4) . . ?
C7 C13 H13 120.2 . . ?
C11 C13 H13 120.2 . . ?
N4 C14 C6 114.5(3) . . ?
C22 C14 N4 127.2(3) . . ?
C22 C14 C6 118.2(4) . . ?
N9 C15 C21 179.0(5) . . ?
N6 C16 H16 119.2 . . ?
N6 C16 C20 121.6(3) . . ?
C20 C16 H16 119.2 . . ?
C2 C17 H17 121.6 . . ?
C2 C17 C19 116.8(4) . . ?
C19 C17 H17 121.6 . . ?
C3 C18 H18 121.2 . . ?
C12 C18 C3 117.6(4) . . ?
C12 C18 H18 121.2 . . ?
N7 C19 C17 123.1(4) . . ?
N7 C19 H19 118.5 . . ?
C17 C19 H19 118.5 . . ?
C4 C20 H20 120.8 . . ?
C16 C20 C4 118.4(4) . . ?
C16 C20 H20 120.8 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 H22 119.3 . . ?
C14 C22 C7 121.5(3) . . ?
C14 C22 H22 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C2 C17 162.3(3) . . . . ?
Co1 N1 C8 N7 -165.1(3) . . . . ?
Co1 N1 C8 C10 15.4(4) . . . . ?
Co1 N2 C10 N8 -176.0(3) . . . . ?
Co1 N2 C10 C8 2.9(4) . . . . ?
Co1 N2 C12 C18 174.7(3) . . . . ?
Co1 N3 C6 C11 -152.0(3) . . . . ?
Co1 N3 C6 C14 27.6(4) . . . . ?
Co1 N4 C14 C6 -20.2(4) . . . . ?
Co1 N4 C14 C22 156.4(3) . . . . ?
Co1 N5 C1 N6 164.3(3) . . . . ?
Co1 N5 C1 C1 -15.7(5) . . . 2_666 ?
Co1 N5 C4 C20 -159.8(3) . . . . ?
Co1 N6 C1 N5 164.3(3) 2_666 . . . ?
Co1 N6 C1 C1 -15.6(5) 2_666 . . 2_666 ?
Co1 N6 C16 C20 -162.0(3) 2_666 . . . ?
S1 N4 C14 C6 163.1(3) . . . . ?
S1 N4 C14 C22 -20.3(6) . . . . ?
S2 N3 C6 C11 18.3(6) . . . . ?
S2 N3 C6 C14 -162.1(3) . . . . ?
O1 S1 N4 Co1 8.5(3) . . . . ?
O1 S1 N4 C14 -175.4(3) . . . . ?
O2 S1 N4 Co1 -120.2(2) . . . . ?
O2 S1 N4 C14 55.9(4) . . . . ?
O3 S2 N3 Co1 -21.3(3) . . . . ?
O3 S2 N3 C6 170.3(3) . . . . ?
O4 S2 N3 Co1 107.3(2) . . . . ?
O4 S2 N3 C6 -61.1(4) . . . . ?
N1 C2 C17 C19 1.4(6) . . . . ?
N1 C8 C10 N2 -12.1(5) . . . . ?
N1 C8 C10 N8 166.9(3) . . . . ?
N2 C12 C18 C3 -0.4(5) . . . . ?
N3 C6 C11 C13 -177.8(4) . . . . ?
N3 C6 C14 N4 -5.3(5) . . . . ?
N3 C6 C14 C22 177.8(4) . . . . ?
N4 C14 C22 C7 -176.3(4) . . . . ?
N5 C4 C20 C16 -1.8(6) . . . . ?
N6 C16 C20 C4 -0.3(6) . . . . ?
N7 C8 C10 N2 168.3(3) . . . . ?
N7 C8 C10 N8 -12.7(5) . . . . ?
N8 C3 C18 C12 -1.0(6) . . . . ?
C1 N5 C4 C20 1.8(5) . . . . ?
C1 N6 C16 C20 2.1(6) . . . . ?
C2 N1 C8 N7 0.4(6) . . . . ?
C2 N1 C8 C10 -179.1(3) . . . . ?
C2 C17 C19 N7 -0.1(6) . . . . ?
C3 N8 C10 N2 1.1(5) . . . . ?
C3 N8 C10 C8 -177.8(3) . . . . ?
C4 N5 C1 N6 0.3(6) . . . . ?
C4 N5 C1 C1 -179.8(4) . . . 2_666 ?
C5 S1 N4 Co1 122.0(2) . . . . ?
C5 S1 N4 C14 -61.9(3) . . . . ?
C6 C11 C13 C7 -0.3(6) . . . . ?
C6 C14 C22 C7 0.2(6) . . . . ?
C8 N1 C2 C17 -1.6(5) . . . . ?
C8 N7 C19 C17 -0.9(6) . . . . ?
C9 S2 N3 Co1 -135.7(2) . . . . ?
C9 S2 N3 C6 55.9(4) . . . . ?
C10 N2 C12 C18 2.0(5) . . . . ?
C10 N8 C3 C18 0.7(5) . . . . ?
C11 C6 C14 N4 174.4(4) . . . . ?
C11 C6 C14 C22 -2.6(6) . . . . ?
C12 N2 C10 N8 -2.5(5) . . . . ?
C12 N2 C10 C8 176.4(3) . . . . ?
C13 C7 C22 C14 2.1(6) . . . . ?
C14 C6 C11 C13 2.6(6) . . . . ?
C16 N6 C1 N5 -2.2(6) . . . . ?
C16 N6 C1 C1 177.8(4) . . . 2_666 ?
C19 N7 C8 N1 0.8(6) . . . . ?
C19 N7 C8 C10 -179.7(3) . . . . ?
C22 C7 C13 C11 -2.1(6) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2126530'
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H48 Co2 N12 O8 S4, 3(C3 H7 N1 O1)'
_chemical_formula_sum            'C53 H69 Co2 N15 O11 S4'
_chemical_formula_weight         1338.33
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   32.7630(16)
_cell_length_b                   9.1196(5)
_cell_length_c                   26.128(2)
_cell_angle_alpha                90
_cell_angle_beta                 125.5390(10)
_cell_angle_gamma                90
_cell_volume                     6352.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5079
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1428 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.6812.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29206
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.898
_diffrn_reflns_theta_min         2.374
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6654
_reflns_number_total             7525
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7525
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+7.8109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1024
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-O5
 1.22 with sigma of 0.02
 C25-N7
 1.36 with sigma of 0.02
 N7-C13
 1.45 with sigma of 0.02
 N7-C27
 1.46 with sigma of 0.02
 C25-C13
 2.46 with sigma of 0.04
 C25-C27
 2.45 with sigma of 0.04
 N7-C13 \\sim N7-C27
 with sigma of 0.02
 N3-C3 \\sim N2-C15
 with sigma of 0.02
 C11-C23 \\sim C7-C29
 with sigma of 0.04
 O2-C11 \\sim O3-C7
 with sigma of 0.02
 C23-C3 \\sim C29-C15
 with sigma of 0.04
 C11-C3 \\sim C7-C15
 with sigma of 0.04
 O2-N3 \\sim O3-N2
 with sigma of 0.04
 N3-C11 \\sim N2-C7
 with sigma of 0.02
 N3-C23 \\sim N2-C29
 with sigma of 0.02
3. Restrained planarity
 O5, N7, C13, C25, C27
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O5 \\sim N7 \\sim C13 \\sim C25 \\sim C27: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C23) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.01
Uanis(O2) = Uanis(O3) = Uanis(C7) = Uanis(N2) = Uanis(C3) = Uanis(C11) =
Uanis(N3) = Uanis(C23) = Uanis(C29) = Uanis(C15)
5. Rigid body (RIGU) restrains
 O5, N7, C13, C25, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O3)=Sof(N2)=Sof(C7)=Sof(H7)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=1-FVAR(1)
 Sof(O2)=Sof(N3)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C11)=Sof(H11)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Fixed Sof: O5(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C25(0.5) H25(0.5)
 C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C24(H24A,H24B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C28(H28), C30(H30), C11(H11), C7(H7),
 C25(H25)
7.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C), C23(H23A,H23B,
 H23C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C13(H13A,H13B,H13C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Co1 Co 0.35923(2) 0.53582(2) 0.72486(2) 0.02093(6) Uani 1 1 d . . . . .
S1 S 0.33580(2) 0.86954(4) 0.70450(2) 0.02399(9) Uani 1 1 d . . . . .
S2 S 0.42509(2) 0.34489(4) 0.84331(2) 0.02203(9) Uani 1 1 d . . . . .
O1 O 0.30117(5) 0.79484(15) 0.64549(6) 0.0348(3) Uani 1 1 d . . . . .
O4 O 0.31385(5) 0.96216(15) 0.72754(7) 0.0350(3) Uani 1 1 d . . . . .
O6 O 0.47814(5) 0.32075(15) 0.88807(6) 0.0352(3) Uani 1 1 d . . . . .
O7 O 0.39914(5) 0.25039(13) 0.78876(6) 0.0292(3) Uani 1 1 d . . . . .
N1 N 0.37010(5) 0.74352(15) 0.75246(6) 0.0239(3) Uani 1 1 d . . . . .
N4 N 0.41094(5) 0.50648(15) 0.81614(6) 0.0233(3) Uani 1 1 d . . . . .
N5 N 0.20866(5) 0.04398(17) 0.30538(7) 0.0276(3) Uani 1 1 d . . . . .
N6 N 0.38372(6) 0.48171(17) 0.67272(7) 0.0271(3) Uani 1 1 d . . . . .
N8 N 0.41147(6) 0.50650(19) 0.61438(7) 0.0302(3) Uani 1 1 d . . . . .
N9 N 0.26696(5) 0.18761(18) 0.31628(7) 0.0287(3) Uani 1 1 d . . . . .
C1 C 0.40720(6) 0.76626(18) 0.81748(7) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.40295(6) 0.3841(2) 0.48753(8) 0.0296(4) Uani 1 1 d . . . . .
H2 H 0.4345 0.3439 0.5164 0.036 Uiso 1 1 calc R U . . .
C4 C 0.42269(7) 0.9012(2) 0.84814(8) 0.0300(4) Uani 1 1 d . . . . .
H4 H 0.4074 0.9870 0.8258 0.036 Uiso 1 1 calc R U . . .
C5 C 0.25231(7) -0.0354(2) 0.33197(10) 0.0351(4) Uani 1 1 d . . . . .
H5 H 0.2564 -0.1337 0.3435 0.042 Uiso 1 1 calc R U . . .
C6 C 0.46107(7) 0.9077(2) 0.91217(9) 0.0360(4) Uani 1 1 d . . . . .
H6 H 0.4717 0.9981 0.9323 0.043 Uiso 1 1 calc R U . . .
C8 C 0.48335(7) 0.7808(2) 0.94585(9) 0.0333(4) Uani 1 1 d . . . . .
H8 H 0.5088 0.7861 0.9887 0.040 Uiso 1 1 calc R U . . .
C9 C 0.29248(6) 0.3223(2) 0.31809(8) 0.0312(4) Uani 1 1 d . . . . .
H9A H 0.2676 0.3949 0.2902 0.037 Uiso 1 1 calc R U . . .
H9B H 0.3129 0.3010 0.3032 0.037 Uiso 1 1 calc R U . . .
C10 C 0.46809(6) 0.64484(19) 0.91629(8) 0.0259(3) Uani 1 1 d . . . . .
H10 H 0.4833 0.5598 0.9394 0.031 Uiso 1 1 calc R U . . .
C12 C 0.43010(6) 0.63567(17) 0.85205(7) 0.0206(3) Uani 1 1 d . . . . .
C14 C 0.37340(8) 0.9832(2) 0.69313(9) 0.0341(4) Uani 1 1 d . . . . .
H14A H 0.3882 0.9258 0.6771 0.051 Uiso 1 1 calc R U . . .
H14B H 0.3994 1.0266 0.7325 0.051 Uiso 1 1 calc R U . . .
H14C H 0.3531 1.0591 0.6636 0.051 Uiso 1 1 calc R U . . .
C16 C 0.39743(8) 0.3146(2) 0.88352(9) 0.0346(4) Uani 1 1 d . . . . .
H16A H 0.4048 0.2167 0.9001 0.052 Uiso 1 1 calc R U . . .
H16B H 0.3618 0.3269 0.8549 0.052 Uiso 1 1 calc R U . . .
H16C H 0.4107 0.3836 0.9174 0.052 Uiso 1 1 calc R U . . .
C17 C 0.37255(6) 0.3262(2) 0.42742(8) 0.0283(4) Uani 1 1 d . . . . .
H17 H 0.3840 0.2479 0.4161 0.034 Uiso 1 1 calc R U . . .
C18 C 0.38142(7) 0.5618(2) 0.62887(8) 0.0277(4) Uani 1 1 d . . . . .
H18 H 0.3616 0.6450 0.6106 0.033 Uiso 1 1 calc R U . . .
C19 C 0.21900(6) 0.1782(2) 0.29675(8) 0.0273(3) Uani 1 1 d . . . . .
H19 H 0.1962 0.2554 0.2795 0.033 Uiso 1 1 calc R U . . .
C20 C 0.41727(8) 0.3693(2) 0.68665(9) 0.0350(4) Uani 1 1 d . . . . .
H20 H 0.4266 0.2956 0.7162 0.042 Uiso 1 1 calc R U . . .
C21 C 0.28849(7) 0.0528(2) 0.33857(10) 0.0366(4) Uani 1 1 d . . . . .
H21 H 0.3214 0.0268 0.3550 0.044 Uiso 1 1 calc R U . . .
C22 C 0.43424(8) 0.3837(2) 0.65052(10) 0.0382(4) Uani 1 1 d . . . . .
H22 H 0.4568 0.3227 0.6502 0.046 Uiso 1 1 calc R U . . .
C24 C 0.42022(7) 0.5684(3) 0.56961(9) 0.0361(4) Uani 1 1 d . . . . .
H24A H 0.4549 0.5521 0.5853 0.043 Uiso 1 1 calc R U . . .
H24B H 0.4146 0.6735 0.5667 0.043 Uiso 1 1 calc R U . . .
C26 C 0.38648(7) 0.5019(2) 0.50477(8) 0.0294(4) Uani 1 1 d . . . . .
C28 C 0.33893(7) 0.5586(2) 0.46147(9) 0.0339(4) Uani 1 1 d . . . . .
H28 H 0.3274 0.6364 0.4729 0.041 Uiso 1 1 calc R U . . .
C30 C 0.30842(7) 0.5004(2) 0.40139(9) 0.0327(4) Uani 1 1 d . . . . .
H30 H 0.2766 0.5392 0.3727 0.039 Uiso 1 1 calc R U . . .
C31 C 0.32528(6) 0.3840(2) 0.38393(8) 0.0265(3) Uani 1 1 d . . . . .
O2 O 0.36224(19) -0.1370(5) 0.5608(2) 0.0733(5) Uani 0.606(7) 1 d D . P A 1
N3 N 0.3082(3) 0.0450(8) 0.5085(5) 0.0733(5) Uani 0.606(7) 1 d D . P A 1
C3 C 0.2674(2) -0.0417(7) 0.5014(3) 0.0733(5) Uani 0.606(7) 1 d D . P A 1
H3A H 0.2768 -0.1433 0.5090 0.110 Uiso 0.606(7) 1 calc R U P A 1
H3B H 0.2376 -0.0302 0.4595 0.110 Uiso 0.606(7) 1 calc R U P A 1
H3C H 0.2611 -0.0083 0.5311 0.110 Uiso 0.606(7) 1 calc R U P A 1
C11 C 0.3533(3) -0.0105(8) 0.5407(4) 0.0733(5) Uani 0.606(7) 1 d D . P A 1
H11 H 0.3797 0.0479 0.5488 0.088 Uiso 0.606(7) 1 calc R U P A 1
C23 C 0.2932(2) 0.1836(6) 0.4747(3) 0.0733(5) Uani 0.606(7) 1 d D U P A 1
H23A H 0.2875 0.2546 0.4970 0.110 Uiso 0.606(7) 1 calc R U P A 1
H23B H 0.2630 0.1698 0.4333 0.110 Uiso 0.606(7) 1 calc R U P A 1
H23C H 0.3194 0.2178 0.4715 0.110 Uiso 0.606(7) 1 calc R U P A 1
O3 O 0.3750(3) -0.1226(8) 0.5602(3) 0.0733(5) Uani 0.394(7) 1 d D . P A 2
N2 N 0.3119(4) 0.0473(12) 0.5105(7) 0.0733(5) Uani 0.394(7) 1 d D . P A 2
C7 C 0.3579(4) -0.0010(12) 0.5384(6) 0.0733(5) Uani 0.394(7) 1 d D . P A 2
H7 H 0.3808 0.0666 0.5422 0.088 Uiso 0.394(7) 1 calc R U P A 2
C15 C 0.2720(4) -0.0546(10) 0.4897(5) 0.0733(5) Uani 0.394(7) 1 d D . P A 2
H15A H 0.2699 -0.1205 0.4596 0.110 Uiso 0.394(7) 1 calc R U P A 2
H15B H 0.2410 -0.0022 0.4705 0.110 Uiso 0.394(7) 1 calc R U P A 2
H15C H 0.2784 -0.1094 0.5251 0.110 Uiso 0.394(7) 1 calc R U P A 2
C29 C 0.3100(4) 0.2093(9) 0.5070(5) 0.0733(5) Uani 0.394(7) 1 d D . P A 2
H29A H 0.3093 0.2480 0.5406 0.110 Uiso 0.394(7) 1 calc R U P A 2
H29B H 0.2803 0.2394 0.4674 0.110 Uiso 0.394(7) 1 calc R U P A 2
H29C H 0.3390 0.2456 0.5106 0.110 Uiso 0.394(7) 1 calc R U P A 2
O5 O 0.5075(2) 1.1098(5) 0.7761(3) 0.103(2) Uani 0.5 1 d D U P B -1
N7 N 0.5000 0.8707(3) 0.7500 0.0513(7) Uani 1 2 d DS TU P . .
C13 C 0.4949(2) 0.7231(6) 0.7689(3) 0.0732(19) Uani 0.5 1 d D U P C -1
H13A H 0.5178 0.6570 0.7692 0.110 Uiso 0.5 1 calc R U P C -1
H13B H 0.4612 0.6887 0.7397 0.110 Uiso 0.5 1 calc R U P C -1
H13C H 0.5024 0.7277 0.8103 0.110 Uiso 0.5 1 calc R U P C -1
C25 C 0.5064(2) 0.9844(7) 0.7886(3) 0.0599(14) Uani 0.5 1 d D U P B -1
H25 H 0.5101 0.9629 0.8258 0.072 Uiso 0.5 1 calc R U P B -1
C27 C 0.4879(2) 0.8948(10) 0.6904(3) 0.0753(18) Uani 0.5 1 d D U P C -1
H27A H 0.4524 0.8828 0.6598 0.113 Uiso 0.5 1 calc R U P C -1
H27B H 0.5055 0.8256 0.6821 0.113 Uiso 0.5 1 calc R U P C -1
H27C H 0.4974 0.9926 0.6878 0.113 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.9840(14) . ?
Co1 N4 1.9831(14) . ?
Co1 N5 2.0145(15) 7_556 ?
Co1 N6 2.0036(15) . ?
S1 O1 1.4474(13) . ?
S1 O4 1.4479(14) . ?
S1 N1 1.5865(14) . ?
S1 C14 1.7622(19) . ?
S2 O6 1.4401(13) . ?
S2 O7 1.4451(13) . ?
S2 N4 1.5837(14) . ?
S2 C16 1.7632(19) . ?
N1 C1 1.416(2) . ?
N4 C12 1.406(2) . ?
N5 Co1 2.0144(15) 7_556 ?
N5 C5 1.377(2) . ?
N5 C19 1.324(2) . ?
N6 C18 1.323(2) . ?
N6 C20 1.388(2) . ?
N8 C18 1.342(2) . ?
N8 C22 1.372(3) . ?
N8 C24 1.469(2) . ?
N9 C9 1.471(2) . ?
N9 C19 1.343(2) . ?
N9 C21 1.367(3) . ?
C1 C4 1.393(2) . ?
C1 C12 1.418(2) . ?
C2 H2 0.9300 . ?
C2 C17 1.385(2) . ?
C2 C26 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C6 1.392(3) . ?
C5 H5 0.9300 . ?
C5 C21 1.358(3) . ?
C6 H6 0.9300 . ?
C6 C8 1.378(3) . ?
C8 H8 0.9300 . ?
C8 C10 1.391(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C31 1.510(2) . ?
C10 H10 0.9300 . ?
C10 C12 1.395(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C31 1.386(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C22 1.352(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C26 1.511(3) . ?
C26 C28 1.388(3) . ?
C28 H28 0.9300 . ?
C28 C30 1.386(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(3) . ?
O2 C11 1.231(6) . ?
N3 C3 1.469(8) . ?
N3 C11 1.304(7) . ?
N3 C23 1.454(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C11 H11 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O3 C7 1.223(10) . ?
N2 C7 1.311(11) . ?
N2 C15 1.429(11) . ?
N2 C29 1.479(11) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O5 C25 1.196(7) . ?
N7 C13 1.477(6) . ?
N7 C25 1.374(6) . ?
N7 C27 1.384(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C25 H25 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
N1 Co1 N5 114.30(6) . 7_556 ?
N1 Co1 N6 115.09(6) . . ?
N4 Co1 N1 81.04(6) . . ?
N4 Co1 N5 113.56(6) . 7_556 ?
N4 Co1 N6 112.62(6) . . ?
N6 Co1 N5 115.57(6) . 7_556 ?
O1 S1 O4 116.50(8) . . ?
O1 S1 N1 104.90(8) . . ?
O1 S1 C14 106.81(9) . . ?
O4 S1 N1 112.90(8) . . ?
O4 S1 C14 106.97(9) . . ?
N1 S1 C14 108.39(9) . . ?
O6 S2 O7 116.77(8) . . ?
O6 S2 N4 114.02(8) . . ?
O6 S2 C16 106.72(9) . . ?
O7 S2 N4 105.17(7) . . ?
O7 S2 C16 106.41(9) . . ?
N4 S2 C16 107.16(9) . . ?
S1 N1 Co1 120.63(8) . . ?
C1 N1 Co1 115.05(10) . . ?
C1 N1 S1 124.15(11) . . ?
S2 N4 Co1 119.18(8) . . ?
C12 N4 Co1 115.30(10) . . ?
C12 N4 S2 125.43(11) . . ?
C5 N5 Co1 126.43(13) . 7_556 ?
C19 N5 Co1 126.92(12) . 7_556 ?
C19 N5 C5 106.17(15) . . ?
C18 N6 Co1 127.52(13) . . ?
C18 N6 C20 105.81(16) . . ?
C20 N6 Co1 124.94(13) . . ?
C18 N8 C22 107.86(16) . . ?
C18 N8 C24 126.51(17) . . ?
C22 N8 C24 125.59(17) . . ?
C19 N9 C9 125.66(16) . . ?
C19 N9 C21 107.71(15) . . ?
C21 N9 C9 126.44(15) . . ?
N1 C1 C12 114.12(14) . . ?
C4 C1 N1 126.22(15) . . ?
C4 C1 C12 119.65(14) . . ?
C17 C2 H2 119.9 . . ?
C17 C2 C26 120.22(17) . . ?
C26 C2 H2 119.9 . . ?
C1 C4 H4 119.9 . . ?
C6 C4 C1 120.10(17) . . ?
C6 C4 H4 120.0 . . ?
N5 C5 H5 125.5 . . ?
C21 C5 N5 109.03(18) . . ?
C21 C5 H5 125.5 . . ?
C4 C6 H6 119.8 . . ?
C8 C6 C4 120.30(17) . . ?
C8 C6 H6 119.8 . . ?
C6 C8 H8 119.7 . . ?
C6 C8 C10 120.52(16) . . ?
C10 C8 H8 119.7 . . ?
N9 C9 H9A 109.4 . . ?
N9 C9 H9B 109.4 . . ?
N9 C9 C31 111.24(14) . . ?
H9A C9 H9B 108.0 . . ?
C31 C9 H9A 109.4 . . ?
C31 C9 H9B 109.4 . . ?
C8 C10 H10 119.9 . . ?
C8 C10 C12 120.20(16) . . ?
C12 C10 H10 119.9 . . ?
N4 C12 C1 114.40(13) . . ?
C10 C12 N4 126.39(15) . . ?
C10 C12 C1 119.21(15) . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 H17 119.7 . . ?
C2 C17 C31 120.61(18) . . ?
C31 C17 H17 119.7 . . ?
N6 C18 N8 110.81(17) . . ?
N6 C18 H18 124.6 . . ?
N8 C18 H18 124.6 . . ?
N5 C19 N9 110.68(16) . . ?
N5 C19 H19 124.7 . . ?
N9 C19 H19 124.7 . . ?
N6 C20 H20 125.4 . . ?
C22 C20 N6 109.22(18) . . ?
C22 C20 H20 125.4 . . ?
N9 C21 H21 126.8 . . ?
C5 C21 N9 106.41(16) . . ?
C5 C21 H21 126.8 . . ?
N8 C22 H22 126.9 . . ?
C20 C22 N8 106.29(17) . . ?
C20 C22 H22 126.9 . . ?
N8 C24 H24A 109.1 . . ?
N8 C24 H24B 109.1 . . ?
N8 C24 C26 112.58(16) . . ?
H24A C24 H24B 107.8 . . ?
C26 C24 H24A 109.1 . . ?
C26 C24 H24B 109.1 . . ?
C2 C26 C24 120.35(17) . . ?
C28 C26 C2 119.18(17) . . ?
C28 C26 C24 120.46(18) . . ?
C26 C28 H28 119.7 . . ?
C30 C28 C26 120.60(18) . . ?
C30 C28 H28 119.7 . . ?
C28 C30 H30 119.9 . . ?
C28 C30 C31 120.11(17) . . ?
C31 C30 H30 119.9 . . ?
C17 C31 C9 120.57(17) . . ?
C17 C31 C30 119.26(16) . . ?
C30 C31 C9 120.16(16) . . ?
C11 N3 C3 118.6(6) . . ?
C11 N3 C23 125.7(7) . . ?
C23 N3 C3 115.5(6) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C11 N3 122.6(6) . . ?
O2 C11 H11 118.7 . . ?
N3 C11 H11 118.7 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 N2 C15 119.6(9) . . ?
C7 N2 C29 111.4(9) . . ?
C15 N2 C29 128.9(9) . . ?
O3 C7 N2 129.1(10) . . ?
O3 C7 H7 115.5 . . ?
N2 C7 H7 115.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 N7 C13 116.1(4) . . ?
C25 N7 C27 121.9(6) . . ?
C27 N7 C13 120.5(5) . . ?
N7 C13 H13A 109.5 . . ?
N7 C13 H13B 109.5 . . ?
N7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C25 N7 122.5(6) . . ?
O5 C25 H25 118.7 . . ?
N7 C25 H25 118.7 . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Co1 N1 C1 C4 178.27(14) . . . . ?
Co1 N1 C1 C12 -0.47(18) . . . . ?
Co1 N4 C12 C1 3.33(18) . . . . ?
Co1 N4 C12 C10 -176.96(14) . . . . ?
Co1 N5 C5 C21 172.06(14) 7_556 . . . ?
Co1 N5 C19 N9 -172.17(12) 7_556 . . . ?
Co1 N6 C18 N8 165.47(12) . . . . ?
Co1 N6 C20 C22 -166.29(14) . . . . ?
S1 N1 C1 C4 -6.5(3) . . . . ?
S1 N1 C1 C12 174.72(12) . . . . ?
S2 N4 C12 C1 -173.04(12) . . . . ?
S2 N4 C12 C10 6.7(2) . . . . ?
O1 S1 N1 Co1 -0.40(12) . . . . ?
O1 S1 N1 C1 -175.33(14) . . . . ?
O4 S1 N1 Co1 127.47(10) . . . . ?
O4 S1 N1 C1 -47.46(16) . . . . ?
O6 S2 N4 Co1 136.98(9) . . . . ?
O6 S2 N4 C12 -46.78(17) . . . . ?
O7 S2 N4 Co1 7.80(11) . . . . ?
O7 S2 N4 C12 -175.96(14) . . . . ?
N1 C1 C4 C6 -177.55(18) . . . . ?
N1 C1 C12 N4 -1.8(2) . . . . ?
N1 C1 C12 C10 178.43(15) . . . . ?
N5 C5 C21 N9 0.4(2) . . . . ?
N6 C20 C22 N8 0.5(2) . . . . ?
N8 C24 C26 C2 -94.3(2) . . . . ?
N8 C24 C26 C28 86.5(2) . . . . ?
N9 C9 C31 C17 80.5(2) . . . . ?
N9 C9 C31 C30 -100.0(2) . . . . ?
C1 C4 C6 C8 -1.2(3) . . . . ?
C2 C17 C31 C9 179.05(16) . . . . ?
C2 C17 C31 C30 -0.4(3) . . . . ?
C2 C26 C28 C30 -1.0(3) . . . . ?
C4 C1 C12 N4 179.33(15) . . . . ?
C4 C1 C12 C10 -0.4(2) . . . . ?
C4 C6 C8 C10 0.5(3) . . . . ?
C5 N5 C19 N9 0.3(2) . . . . ?
C6 C8 C10 C12 0.2(3) . . . . ?
C8 C10 C12 N4 -179.98(17) . . . . ?
C8 C10 C12 C1 -0.3(3) . . . . ?
C9 N9 C19 N5 -175.32(16) . . . . ?
C9 N9 C21 C5 175.01(17) . . . . ?
C12 C1 C4 C6 1.1(3) . . . . ?
C14 S1 N1 Co1 -114.22(11) . . . . ?
C14 S1 N1 C1 70.85(16) . . . . ?
C16 S2 N4 Co1 -105.17(11) . . . . ?
C16 S2 N4 C12 71.08(16) . . . . ?
C17 C2 C26 C24 -177.97(17) . . . . ?
C17 C2 C26 C28 1.3(3) . . . . ?
C18 N6 C20 C22 -0.3(2) . . . . ?
C18 N8 C22 C20 -0.5(2) . . . . ?
C18 N8 C24 C26 -94.7(2) . . . . ?
C19 N5 C5 C21 -0.4(2) . . . . ?
C19 N9 C9 C31 101.1(2) . . . . ?
C19 N9 C21 C5 -0.2(2) . . . . ?
C20 N6 C18 N8 0.0(2) . . . . ?
C21 N9 C9 C31 -73.3(2) . . . . ?
C21 N9 C19 N5 0.0(2) . . . . ?
C22 N8 C18 N6 0.3(2) . . . . ?
C22 N8 C24 C26 87.8(2) . . . . ?
C24 N8 C18 N6 -177.58(16) . . . . ?
C24 N8 C22 C20 177.41(17) . . . . ?
C24 C26 C28 C30 178.22(18) . . . . ?
C26 C2 C17 C31 -0.6(3) . . . . ?
C26 C28 C30 C31 0.0(3) . . . . ?
C28 C30 C31 C9 -178.80(17) . . . . ?
C28 C30 C31 C17 0.7(3) . . . . ?
C3 N3 C11 O2 6.2(15) . . . . ?
C23 N3 C11 O2 -169.4(9) . . . . ?
C15 N2 C7 O3 -14(2) . . . . ?
C29 N2 C7 O3 164.3(13) . . . . ?
C13 N7 C25 O5 -174.6(6) . . . . ?
C27 N7 C25 O5 -8.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT936_2                   
;
PROBLEM: The Embedded .res File Includes a DAMP Command 
RESPONSE: A DAMP command was used for the effective convergence
 in the refinement.
;
# end Validation Reply Form
