# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_SAMM-5-Co-NCS
_database_code_depnum_ccdc_archive 'CCDC 1995786'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2020-04-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H40 Co N10 O8 S2'
_chemical_formula_sum            'C70 H40 Co N10 O8 S2'
_chemical_formula_weight         1272.17
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.5794(4)
_cell_length_b                   23.5293(13)
_cell_length_c                   15.5801(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.9770(10)
_cell_angle_gamma                90
_cell_volume                     2744.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      33.20
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            127155
_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         33.221
_diffrn_reflns_theta_min         2.785
_diffrn_ambient_temperature      102.01
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8724
_reflns_number_total             10520
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         10520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.096
_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)+(0.0433P)²+1.8641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C17(H17), C15(H15), C13(H13), C33(H33), C5(H5), C30(H30), C6(H6),
 C32(H32), C16(H16), C7(H7), C2(H2), C3(H3), C1(H1), C24(H24), C18(H18),
 C23(H23), C22(H22), C20(H20), C19(H19)
;
_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
Co01 Co 0.500000 0.500000 0.500000 0.00965(6) Uani 1 2 d S T P . .
S002 S 0.03296(5) 0.50759(2) 0.25213(2) 0.01909(8) Uani 1 1 d . . . . .
O003 O 0.19928(16) 0.68881(4) 0.37866(7) 0.0186(2) Uani 1 1 d . . . . .
O004 O 0.39645(16) 0.76980(5) 0.64245(7) 0.0203(2) Uani 1 1 d . . . . .
O005 O 0.53498(16) 0.54051(4) 0.15322(7) 0.0204(2) Uani 1 1 d . . . . .
O006 O 0.52132(16) 0.72071(4) 0.25903(7) 0.0203(2) Uani 1 1 d . . . . .
N007 N 0.62800(15) 0.55769(5) 0.41676(7) 0.01126(19) Uani 1 1 d . . . . .
N008 N 0.28506(17) 0.49229(5) 0.40166(8) 0.0150(2) Uani 1 1 d . . . . .
N009 N 0.52945(16) 0.63082(5) 0.20564(7) 0.01172(19) Uani 1 1 d . . . . .
N00A N 0.36593(16) 0.57500(5) 0.55426(7) 0.0126(2) Uani 1 1 d . . . . .
N00B N 0.29064(16) 0.72892(5) 0.51170(7) 0.0123(2) Uani 1 1 d . . . . .
C00C C 0.62767(18) 0.61258(5) 0.28739(8) 0.0114(2) Uani 1 1 d . . . . .
C00D C 0.48036(18) 0.68833(5) 0.19832(8) 0.0129(2) Uani 1 1 d . . . . .
C00E C 0.33453(18) 0.83254(5) 0.52274(8) 0.0115(2) Uani 1 1 d . . . . .
C00F C 0.26554(17) 0.83775(5) 0.43361(8) 0.0112(2) Uani 1 1 d . . . . .
C00G C 0.28797(18) 0.67414(5) 0.55247(8) 0.0126(2) Uani 1 1 d . . . . .
C00H C 0.24790(18) 0.89232(6) 0.39459(8) 0.0130(2) Uani 1 1 d . . . . .
C00I C 0.34552(18) 0.77628(5) 0.56513(8) 0.0128(2) Uani 1 1 d . . . . .
C00J C 0.21428(18) 0.78917(5) 0.38244(8) 0.0116(2) Uani 1 1 d . . . . .
C00K C 0.35022(18) 0.66835(6) 0.04394(8) 0.0128(2) Uani 1 1 d . . . . .
C00L C 0.79929(19) 0.57327(5) 0.44127(8) 0.0133(2) Uani 1 1 d . . . . .
H00L H 0.861106 0.559175 0.494772 0.016 Uiso 1 1 calc R . . . .
C00M C 0.2766(2) 0.56827(6) 0.62166(9) 0.0157(2) Uani 1 1 d . . . . .
H00M H 0.271729 0.531435 0.646151 0.019 Uiso 1 1 calc R . . . .
C00N C 0.49129(19) 0.58966(6) 0.13923(8) 0.0136(2) Uani 1 1 d . . . . .
C00O C 0.40069(19) 0.61069(6) 0.05419(8) 0.0137(2) Uani 1 1 d . . . . .
C00P C 0.17836(18) 0.49819(6) 0.33956(8) 0.0131(2) Uani 1 1 d . . . . .
C00Q C 0.19913(19) 0.66675(6) 0.62304(9) 0.0154(2) Uani 1 1 d . . . . .
H00Q H 0.145088 0.698028 0.647446 0.018 Uiso 1 1 calc R . . . .
C00R C 0.36981(18) 0.62754(5) 0.52032(8) 0.0127(2) Uani 1 1 d . . . . .
H00R H 0.431199 0.633022 0.472255 0.015 Uiso 1 1 calc R . . . .
C00S C 0.88972(19) 0.60880(6) 0.39233(9) 0.0152(2) Uani 1 1 d . . . . .
H00S H 1.010381 0.618976 0.412446 0.018 Uiso 1 1 calc R . . . .
C00T C 0.1753(2) 0.89683(6) 0.30541(9) 0.0158(2) Uani 1 1 d . . . . .
H00T H 0.160145 0.933211 0.278854 0.019 Uiso 1 1 calc R . . . .
C00U C 0.54446(18) 0.57750(5) 0.34012(8) 0.0122(2) Uani 1 1 d . . . . .
H00U H 0.423542 0.566996 0.321426 0.015 Uiso 1 1 calc R . . . .
C00V C 0.1267(2) 0.84887(6) 0.25701(9) 0.0166(2) Uani 1 1 d . . . . .
H00V H 0.079202 0.852384 0.197108 0.020 Uiso 1 1 calc R . . . .
C00W C 0.80242(19) 0.62943(6) 0.31354(9) 0.0144(2) Uani 1 1 d . . . . .
H00W H 0.860718 0.654243 0.278859 0.017 Uiso 1 1 calc R . . . .
C00X C 0.23289(18) 0.73208(5) 0.42077(8) 0.0122(2) Uani 1 1 d . . . . .
C00Y C 0.38199(18) 0.70676(6) 0.11395(8) 0.0125(2) Uani 1 1 d . . . . .
C00Z C 0.1913(2) 0.61254(6) 0.65701(9) 0.0169(3) Uani 1 1 d . . . . .
H00Z H 0.127975 0.605813 0.704075 0.020 Uiso 1 1 calc R . . . .
C010 C 0.26458(19) 0.68817(7) -0.03826(9) 0.0174(3) Uani 1 1 d . . . . .
C011 C 0.14652(19) 0.79469(6) 0.29537(9) 0.0149(2) Uani 1 1 d . . . . .
H011 H 0.113217 0.761818 0.261266 0.018 Uiso 1 1 calc R . . . .
C012 C 0.3741(2) 0.93448(6) 0.53240(9) 0.0171(3) Uani 1 1 d . . . . .
H012 H 0.412490 0.967134 0.566061 0.020 Uiso 1 1 calc R . . . .
C013 C 0.3035(2) 0.94043(6) 0.44619(9) 0.0168(3) Uani 1 1 d . . . . .
H013 H 0.291811 0.977260 0.420949 0.020 Uiso 1 1 calc R . . . .
C014 C 0.39006(19) 0.88034(6) 0.57124(9) 0.0148(2) Uani 1 1 d . . . . .
H014 H 0.439077 0.876616 0.630923 0.018 Uiso 1 1 calc R . . . .
C015 C 0.32560(19) 0.76237(6) 0.10390(9) 0.0161(2) Uani 1 1 d . . . . .
H015 H 0.342211 0.787431 0.152297 0.019 Uiso 1 1 calc R . . . .
C016 C 0.3663(2) 0.57376(7) -0.01521(9) 0.0190(3) Uani 1 1 d . . . . .
H016 H 0.400062 0.534972 -0.007930 0.023 Uiso 1 1 calc R . . . .
C017 C 0.2437(2) 0.78206(7) 0.02234(10) 0.0204(3) Uani 1 1 d . . . . .
H017 H 0.208173 0.820721 0.015472 0.025 Uiso 1 1 calc R . . . .
C018 C 0.2145(2) 0.74599(7) -0.04751(10) 0.0216(3) Uani 1 1 d . . . . .
H018 H 0.160208 0.759947 -0.102557 0.026 Uiso 1 1 calc R . . . .
C019 C 0.2321(2) 0.64900(7) -0.10803(10) 0.0227(3) Uani 1 1 d . . . . .
H019 H 0.175358 0.661660 -0.163411 0.027 Uiso 1 1 calc R . . . .
C01A C 0.2813(2) 0.59322(7) -0.09679(10) 0.0239(3) Uani 1 1 d . . . . .
H01A H 0.258088 0.567506 -0.144216 0.029 Uiso 1 1 calc R . . . .


_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
Co01 N007 2.2041(11) . ?
Co01 N007 2.2041(11) 3_666 ?
Co01 N008 2.0628(12) . ?
Co01 N008 2.0629(12) 3_666 ?
Co01 N00A 2.2649(11) . ?
Co01 N00A 2.2648(12) 3_666 ?
S002 C00P 1.6280(14) . ?
O003 C00X 1.2165(16) . ?
O004 C00I 1.2160(16) . ?
O005 C00N 1.2133(17) . ?
O006 C00D 1.2166(16) . ?
N007 C00L 1.3458(17) . ?
N007 C00U 1.3446(16) . ?
N008 C00P 1.1685(18) . ?
N009 C00C 1.4369(16) . ?
N009 C00D 1.4032(17) . ?
N009 C00N 1.4139(17) . ?
N00A C00M 1.3449(18) . ?
N00A C00R 1.3466(16) . ?
N00B C00G 1.4385(17) . ?
N00B C00I 1.4140(17) . ?
N00B C00X 1.4180(17) . ?
C00C C00U 1.3841(18) . ?
C00C C00W 1.3818(19) . ?
C00D C00Y 1.4717(18) . ?
C00E C00F 1.4109(18) . ?
C00E C00I 1.4759(18) . ?
C00E C014 1.3835(18) . ?
C00F C00H 1.4180(18) . ?
C00F C00J 1.4129(18) . ?
C00G C00Q 1.3869(19) . ?
C00G C00R 1.3911(18) . ?
C00H C00T 1.4163(19) . ?
C00H C013 1.4139(19) . ?
C00J C00X 1.4678(18) . ?
C00J C011 1.3797(18) . ?
C00K C00O 1.4120(19) . ?
C00K C00Y 1.4080(19) . ?
C00K C010 1.4211(18) . ?
C00L H00L 0.9500 . ?
C00L C00S 1.3831(19) . ?
C00M H00M 0.9500 . ?
C00M C00Z 1.385(2) . ?
C00N C00O 1.4791(19) . ?
C00O C016 1.3799(19) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Z 1.3859(19) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00W 1.3882(19) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.3751(19) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C011 1.4061(19) . ?
C00W H00W 0.9500 . ?
C00Y C015 1.3777(18) . ?
C00Z H00Z 0.9500 . ?
C010 C018 1.414(2) . ?
C010 C019 1.417(2) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C013 1.373(2) . ?
C012 C014 1.4072(19) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C017 1.403(2) . ?
C016 H016 0.9500 . ?
C016 C01A 1.409(2) . ?
C017 H017 0.9500 . ?
C017 C018 1.371(2) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01A 1.368(2) . ?
C01A H01A 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
N007 Co01 N007 180.0 . 3_666 ?
N007 Co01 N00A 90.23(4) . . ?
N007 Co01 N00A 89.77(4) 3_666 . ?
N007 Co01 N00A 90.23(4) 3_666 3_666 ?
N007 Co01 N00A 89.77(4) . 3_666 ?
N008 Co01 N007 90.79(4) . 3_666 ?
N008 Co01 N007 89.21(4) . . ?
N008 Co01 N007 90.79(4) 3_666 . ?
N008 Co01 N007 89.21(4) 3_666 3_666 ?
N008 Co01 N008 180.00(5) . 3_666 ?
N008 Co01 N00A 89.85(4) 3_666 3_666 ?
N008 Co01 N00A 90.15(4) . 3_666 ?
N008 Co01 N00A 90.15(4) 3_666 . ?
N008 Co01 N00A 89.85(4) . . ?
N00A Co01 N00A 180.0 3_666 . ?
C00L N007 Co01 119.64(8) . . ?
C00U N007 Co01 123.12(9) . . ?
C00U N007 C00L 117.21(11) . . ?
C00P N008 Co01 165.68(11) . . ?
C00D N009 C00C 117.02(11) . . ?
C00D N009 C00N 125.43(11) . . ?
C00N N009 C00C 117.55(11) . . ?
C00M N00A Co01 120.64(9) . . ?
C00M N00A C00R 117.34(12) . . ?
C00R N00A Co01 122.01(9) . . ?
C00I N00B C00G 117.98(11) . . ?
C00I N00B C00X 124.29(11) . . ?
C00X N00B C00G 117.70(10) . . ?
C00U C00C N009 118.90(12) . . ?
C00W C00C N009 121.05(12) . . ?
C00W C00C C00U 120.05(12) . . ?
O006 C00D N009 120.56(12) . . ?
O006 C00D C00Y 122.83(12) . . ?
N009 C00D C00Y 116.60(11) . . ?
C00F C00E C00I 120.31(11) . . ?
C014 C00E C00F 120.09(12) . . ?
C014 C00E C00I 119.59(12) . . ?
C00E C00F C00H 119.76(11) . . ?
C00E C00F C00J 120.80(11) . . ?
C00J C00F C00H 119.44(11) . . ?
C00Q C00G N00B 120.29(12) . . ?
C00Q C00G C00R 119.05(12) . . ?
C00R C00G N00B 120.63(12) . . ?
C00T C00H C00F 118.98(12) . . ?
C013 C00H C00F 118.78(12) . . ?
C013 C00H C00T 122.24(12) . . ?
O004 C00I N00B 120.22(12) . . ?
O004 C00I C00E 122.86(12) . . ?
N00B C00I C00E 116.91(11) . . ?
C00F C00J C00X 120.69(11) . . ?
C011 C00J C00F 120.40(12) . . ?
C011 C00J C00X 118.91(12) . . ?
C00O C00K C010 119.66(13) . . ?
C00Y C00K C00O 121.24(12) . . ?
C00Y C00K C010 119.10(13) . . ?
N007 C00L H00L 118.4 . . ?
N007 C00L C00S 123.19(12) . . ?
C00S C00L H00L 118.4 . . ?
N00A C00M H00M 118.5 . . ?
N00A C00M C00Z 123.05(13) . . ?
C00Z C00M H00M 118.5 . . ?
O005 C00N N009 120.17(12) . . ?
O005 C00N C00O 123.74(12) . . ?
N009 C00N C00O 116.08(11) . . ?
C00K C00O C00N 120.16(12) . . ?
C016 C00O C00K 120.11(13) . . ?
C016 C00O C00N 119.73(13) . . ?
N008 C00P S002 178.55(13) . . ?
C00G C00Q H00Q 120.9 . . ?
C00Z C00Q C00G 118.25(13) . . ?
C00Z C00Q H00Q 120.9 . . ?
N00A C00R C00G 122.95(12) . . ?
N00A C00R H00R 118.5 . . ?
C00G C00R H00R 118.5 . . ?
C00L C00S H00S 120.3 . . ?
C00L C00S C00W 119.34(13) . . ?
C00W C00S H00S 120.3 . . ?
C00H C00T H00T 119.8 . . ?
C00V C00T C00H 120.43(12) . . ?
C00V C00T H00T 119.8 . . ?
N007 C00U C00C 122.60(12) . . ?
N007 C00U H00U 118.7 . . ?
C00C C00U H00U 118.7 . . ?
C00T C00V H00V 119.7 . . ?
C00T C00V C011 120.61(12) . . ?
C011 C00V H00V 119.7 . . ?
C00C C00W C00S 117.58(12) . . ?
C00C C00W H00W 121.2 . . ?
C00S C00W H00W 121.2 . . ?
O003 C00X N00B 120.06(12) . . ?
O003 C00X C00J 123.22(12) . . ?
N00B C00X C00J 116.71(11) . . ?
C00K C00Y C00D 120.28(12) . . ?
C015 C00Y C00D 119.10(12) . . ?
C015 C00Y C00K 120.60(12) . . ?
C00M C00Z C00Q 119.33(13) . . ?
C00M C00Z H00Z 120.3 . . ?
C00Q C00Z H00Z 120.3 . . ?
C018 C010 C00K 119.03(14) . . ?
C018 C010 C019 122.41(13) . . ?
C019 C010 C00K 118.57(14) . . ?
C00J C011 C00V 120.13(12) . . ?
C00J C011 H011 119.9 . . ?
C00V C011 H011 119.9 . . ?
C013 C012 H012 119.8 . . ?
C013 C012 C014 120.47(12) . . ?
C014 C012 H012 119.8 . . ?
C00H C013 H013 119.7 . . ?
C012 C013 C00H 120.69(13) . . ?
C012 C013 H013 119.7 . . ?
C00E C014 C012 120.17(12) . . ?
C00E C014 H014 119.9 . . ?
C012 C014 H014 119.9 . . ?
C00Y C015 H015 119.9 . . ?
C00Y C015 C017 120.13(14) . . ?
C017 C015 H015 119.9 . . ?
C00O C016 H016 119.8 . . ?
C00O C016 C01A 120.42(14) . . ?
C01A C016 H016 119.8 . . ?
C015 C017 H017 119.7 . . ?
C018 C017 C015 120.56(14) . . ?
C018 C017 H017 119.7 . . ?
C010 C018 H018 119.8 . . ?
C017 C018 C010 120.49(13) . . ?
C017 C018 H018 119.8 . . ?
C010 C019 H019 119.5 . . ?
C01A C019 C010 120.96(14) . . ?
C01A C019 H019 119.5 . . ?
C016 C01A H01A 119.9 . . ?
C019 C01A C016 120.29(14) . . ?
C019 C01A H01A 119.9 . . ?

_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_l3nincs_but_meoh_0m
_database_code_depnum_ccdc_archive 'CCDC 2065192'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2021-07-10 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H40 N10 Ni O8 S2'
_chemical_formula_sum            'C70 H40 N10 Ni O8 S2'
_chemical_formula_weight         1271.95
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.5858(8)
_cell_length_b                   23.454(3)
_cell_length_c                   15.5656(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.707(4)
_cell_angle_gamma                90
_cell_volume                     2737.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.7324
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0806 after correction.
The Ratio of minimum to maximum transmission is 0.9358.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1698
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            77128
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.824
_diffrn_reflns_theta_min         2.648
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3627
_reflns_number_total             5837
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.082
_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)+(0.0725P)²+1.5310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00K(H00K), C00L(H00L), C00O(H00O), C00P(H00P),
 C00T(H00T), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011),
 C012(H012), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A)
;
_atom_sites_solution_hydrogens   geom
_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
Ni01 Ni 0.5000 0.5000 0.5000 0.01432(18) Uani 1 2 d S T P . .
S002 S 0.03672(14) 0.50781(4) 0.25269(6) 0.0239(3) Uani 1 1 d . . . . .
O003 O 0.1996(4) 0.68772(11) 0.37968(17) 0.0223(6) Uani 1 1 d . . . . .
O004 O 0.4747(4) 0.27899(11) 0.73781(17) 0.0246(7) Uani 1 1 d . . . . .
O005 O 0.3971(4) 0.76884(11) 0.64337(17) 0.0235(6) Uani 1 1 d . . . . .
O006 O 0.4636(4) 0.45986(11) 0.84418(17) 0.0240(7) Uani 1 1 d . . . . .
N007 N 0.3725(4) 0.44286(12) 0.58031(19) 0.0152(7) Uani 1 1 d . . . . .
N008 N 0.4678(4) 0.36924(12) 0.7913(2) 0.0174(7) Uani 1 1 d . . . . .
N009 N 0.3698(4) 0.57336(12) 0.5550(2) 0.0166(7) Uani 1 1 d . . . . .
N00A N 0.2883(4) 0.49310(13) 0.4020(2) 0.0182(7) Uani 1 1 d . . . . .
N00B N 0.2916(4) 0.72780(12) 0.51288(19) 0.0164(7) Uani 1 1 d . . . . .
C00C C 0.3701(5) 0.38767(15) 0.7094(2) 0.0151(8) Uani 1 1 d . . . . .
C00D C 0.5156(5) 0.31160(16) 0.7984(2) 0.0165(8) Uani 1 1 d . . . . .
C00E C 0.2659(5) 0.83700(15) 0.4350(2) 0.0146(8) Uani 1 1 d . . . . .
C00F C 0.1274(5) 0.84813(16) 0.2586(2) 0.0199(9) Uani 1 1 d . . . . .
H00F H 0.0802 0.8516 0.1987 0.024 Uiso 1 1 calc R . . . .
C00G C 0.3347(5) 0.83163(15) 0.5238(2) 0.0155(8) Uani 1 1 d . . . . .
C00H C 0.4542(5) 0.42273(14) 0.6573(2) 0.0165(8) Uani 1 1 d . . . . .
H00H H 0.5748 0.4332 0.6764 0.020 Uiso 1 1 calc R . . . .
C00I C 0.3466(5) 0.77555(15) 0.5663(2) 0.0155(8) Uani 1 1 d . . . . .
C00J C 0.1818(5) 0.49881(15) 0.3405(2) 0.0163(8) Uani 1 1 d . . . . .
C00K C 0.1091(5) 0.39253(16) 0.6047(3) 0.0202(9) Uani 1 1 d . . . . .
H00K H -0.0116 0.3827 0.5846 0.024 Uiso 1 1 calc R . . . .
C00L C 0.1970(6) 0.61067(16) 0.6587(3) 0.0215(9) Uani 1 1 d . . . . .
H00L H 0.1343 0.6037 0.7061 0.026 Uiso 1 1 calc R . . . .
C00M C 0.2493(5) 0.89182(16) 0.3958(2) 0.0174(8) Uani 1 1 d . . . . .
C00N C 0.6464(5) 0.33126(16) 0.9533(2) 0.0180(8) Uani 1 1 d . . . . .
C00O C 0.1952(5) 0.37154(15) 0.6833(2) 0.0186(8) Uani 1 1 d . . . . .
H00O H 0.1358 0.3469 0.7180 0.022 Uiso 1 1 calc R . . . .
C00P C 0.1469(5) 0.79404(16) 0.2970(2) 0.0191(9) Uani 1 1 d . . . . .
H00P H 0.1131 0.7611 0.2629 0.023 Uiso 1 1 calc R . . . .
C00Q C 0.5063(5) 0.41046(16) 0.8580(2) 0.0181(8) Uani 1 1 d . . . . .
C00R C 0.6133(5) 0.29281(15) 0.8832(2) 0.0158(8) Uani 1 1 d . . . . .
C00S C 0.2148(5) 0.78830(15) 0.3836(2) 0.0163(8) Uani 1 1 d . . . . .
C00T C 0.2010(5) 0.42772(15) 0.5564(2) 0.0162(8) Uani 1 1 d . . . . .
H00T H 0.1398 0.4422 0.5031 0.019 Uiso 1 1 calc R . . . .
C00U C 0.1759(5) 0.89598(16) 0.3067(2) 0.0201(9) Uani 1 1 d . . . . .
H00U H 0.1601 0.9324 0.2800 0.024 Uiso 1 1 calc R . . . .
C00V C 0.2894(5) 0.67264(15) 0.5538(2) 0.0169(8) Uani 1 1 d . . . . .
C00W C 0.5971(5) 0.38930(16) 0.9429(2) 0.0171(8) Uani 1 1 d . . . . .
C00X C 0.3716(5) 0.62611(15) 0.5213(2) 0.0169(8) Uani 1 1 d . . . . .
H00X H 0.4321 0.6319 0.4728 0.020 Uiso 1 1 calc R . . . .
C00Y C 0.2037(5) 0.66505(16) 0.6250(2) 0.0201(9) Uani 1 1 d . . . . .
H00Y H 0.1507 0.6963 0.6503 0.024 Uiso 1 1 calc R . . . .
C00Z C 0.2818(5) 0.56664(16) 0.6232(2) 0.0190(9) Uani 1 1 d . . . . .
H00Z H 0.2780 0.5297 0.6479 0.023 Uiso 1 1 calc R . . . .
C010 C 0.7320(5) 0.31126(17) 1.0353(3) 0.0219(9) Uani 1 1 d . . . . .
C011 C 0.3742(5) 0.93422(16) 0.5334(2) 0.0207(9) Uani 1 1 d . . . . .
H011 H 0.4114 0.9670 0.5671 0.025 Uiso 1 1 calc R . . . .
C012 C 0.3050(6) 0.93995(16) 0.4473(3) 0.0213(9) Uani 1 1 d . . . . .
H012 H 0.2943 0.9769 0.4219 0.026 Uiso 1 1 calc R . . . .
C013 C 0.2328(5) 0.73088(16) 0.4215(2) 0.0174(8) Uani 1 1 d . . . . .
C014 C 0.3902(5) 0.87970(16) 0.5720(3) 0.0202(9) Uani 1 1 d . . . . .
H014 H 0.4395 0.8759 0.6315 0.024 Uiso 1 1 calc R . . . .
C015 C 0.6328(6) 0.42633(17) 1.0123(3) 0.0240(9) Uani 1 1 d . . . . .
H015 H 0.6003 0.4654 1.0052 0.029 Uiso 1 1 calc R . . . .
C016 C 0.7821(6) 0.25333(18) 1.0439(3) 0.0247(9) Uani 1 1 d . . . . .
H016 H 0.8369 0.2392 1.0987 0.030 Uiso 1 1 calc R . . . .
C017 C 0.6691(5) 0.23712(16) 0.8929(3) 0.0205(9) Uani 1 1 d . . . . .
H017 H 0.6511 0.2119 0.8446 0.025 Uiso 1 1 calc R . . . .
C018 C 0.7523(6) 0.21749(17) 0.9739(3) 0.0261(10) Uani 1 1 d . . . . .
H018 H 0.7886 0.1788 0.9803 0.031 Uiso 1 1 calc R . . . .
C019 C 0.7176(6) 0.40640(18) 1.0938(3) 0.0264(10) Uani 1 1 d . . . . .
H019 H 0.7406 0.4321 1.1414 0.032 Uiso 1 1 calc R . . . .
C01A C 0.7666(6) 0.35074(19) 1.1049(3) 0.0269(10) Uani 1 1 d . . . . .
H01A H 0.8248 0.3382 1.1600 0.032 Uiso 1 1 calc R . . . .


_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
Ni01 N007 2.159(3) 3_666 ?
Ni01 N007 2.159(3) . ?
Ni01 N009 2.219(3) 3_666 ?
Ni01 N009 2.219(3) . ?
Ni01 N00A 2.047(3) 3_666 ?
Ni01 N00A 2.047(3) . ?
S002 C00J 1.633(4) . ?
O003 C013 1.209(4) . ?
O004 C00D 1.218(4) . ?
O005 C00I 1.214(4) . ?
O006 C00Q 1.213(5) . ?
N007 C00H 1.348(5) . ?
N007 C00T 1.346(5) . ?
N008 C00C 1.441(5) . ?
N008 C00D 1.400(5) . ?
N008 C00Q 1.416(5) . ?
N009 C00X 1.345(5) . ?
N009 C00Z 1.346(5) . ?
N00A C00J 1.163(5) . ?
N00B C00I 1.419(5) . ?
N00B C00V 1.443(5) . ?
N00B C013 1.427(5) . ?
C00C C00H 1.378(5) . ?
C00C C00O 1.380(5) . ?
C00D C00R 1.480(5) . ?
C00E C00G 1.408(5) . ?
C00E C00M 1.420(5) . ?
C00E C00S 1.414(5) . ?
C00F C00P 1.401(5) . ?
C00F C00U 1.368(5) . ?
C00G C00I 1.469(5) . ?
C00G C014 1.384(5) . ?
C00K C00O 1.386(5) . ?
C00K C00T 1.375(5) . ?
C00L C00Y 1.383(5) . ?
C00L C00Z 1.376(5) . ?
C00M C00U 1.418(5) . ?
C00M C012 1.412(5) . ?
C00N C00R 1.408(5) . ?
C00N C00W 1.415(5) . ?
C00N C010 1.421(5) . ?
C00P C00S 1.375(5) . ?
C00Q C00W 1.480(5) . ?
C00R C017 1.374(5) . ?
C00S C013 1.468(5) . ?
C00V C00X 1.390(5) . ?
C00V C00Y 1.380(5) . ?
C00W C015 1.380(5) . ?
C010 C016 1.412(6) . ?
C010 C01A 1.420(6) . ?
C011 C012 1.369(5) . ?
C011 C014 1.410(5) . ?
C015 C019 1.412(6) . ?
C016 C018 1.368(6) . ?
C017 C018 1.399(6) . ?
C019 C01A 1.361(6) . ?

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
N007 Ni01 N007 180.0 3_666 . ?
N007 Ni01 N009 90.37(11) . 3_666 ?
N007 Ni01 N009 90.37(11) 3_666 . ?
N007 Ni01 N009 89.63(11) . . ?
N007 Ni01 N009 89.63(12) 3_666 3_666 ?
N009 Ni01 N009 180.0 3_666 . ?
N00A Ni01 N007 90.73(12) 3_666 3_666 ?
N00A Ni01 N007 90.73(12) . . ?
N00A Ni01 N007 89.27(12) . 3_666 ?
N00A Ni01 N007 89.27(12) 3_666 . ?
N00A Ni01 N009 90.21(12) 3_666 3_666 ?
N00A Ni01 N009 90.21(12) . . ?
N00A Ni01 N009 89.79(12) . 3_666 ?
N00A Ni01 N009 89.79(12) 3_666 . ?
N00A Ni01 N00A 180.0 3_666 . ?
C00H N007 Ni01 123.1(3) . . ?
C00T N007 Ni01 120.2(2) . . ?
C00T N007 C00H 116.6(3) . . ?
C00D N008 C00C 116.9(3) . . ?
C00D N008 C00Q 125.4(3) . . ?
C00Q N008 C00C 117.7(3) . . ?
C00X N009 Ni01 122.1(3) . . ?
C00X N009 C00Z 116.8(3) . . ?
C00Z N009 Ni01 121.1(2) . . ?
C00J N00A Ni01 166.6(3) . . ?
C00I N00B C00V 118.1(3) . . ?
C00I N00B C013 124.3(3) . . ?
C013 N00B C00V 117.5(3) . . ?
C00H C00C N008 118.6(3) . . ?
C00H C00C C00O 120.0(3) . . ?
C00O C00C N008 121.4(3) . . ?
O004 C00D N008 120.9(3) . . ?
O004 C00D C00R 122.6(3) . . ?
N008 C00D C00R 116.5(3) . . ?
C00G C00E C00M 119.9(3) . . ?
C00G C00E C00S 120.8(3) . . ?
C00S C00E C00M 119.3(3) . . ?
C00U C00F C00P 120.5(3) . . ?
C00E C00G C00I 120.7(3) . . ?
C014 C00G C00E 119.8(3) . . ?
C014 C00G C00I 119.5(3) . . ?
N007 C00H C00C 122.7(4) . . ?
O005 C00I N00B 119.8(3) . . ?
O005 C00I C00G 123.3(3) . . ?
N00B C00I C00G 116.8(3) . . ?
N00A C00J S002 178.3(4) . . ?
C00T C00K C00O 119.0(4) . . ?
C00Z C00L C00Y 119.5(4) . . ?
C00U C00M C00E 118.6(3) . . ?
C012 C00M C00E 118.7(3) . . ?
C012 C00M C00U 122.7(3) . . ?
C00R C00N C00W 121.0(3) . . ?
C00R C00N C010 119.2(4) . . ?
C00W C00N C010 119.8(4) . . ?
C00C C00O C00K 117.8(4) . . ?
C00S C00P C00F 120.4(3) . . ?
O006 C00Q N008 120.1(3) . . ?
O006 C00Q C00W 123.6(3) . . ?
N008 C00Q C00W 116.2(3) . . ?
C00N C00R C00D 120.4(3) . . ?
C017 C00R C00D 119.0(3) . . ?
C017 C00R C00N 120.5(3) . . ?
C00E C00S C013 120.9(3) . . ?
C00P C00S C00E 120.3(3) . . ?
C00P C00S C013 118.8(3) . . ?
N007 C00T C00K 123.8(4) . . ?
C00F C00U C00M 120.8(3) . . ?
C00X C00V N00B 120.5(3) . . ?
C00Y C00V N00B 120.6(3) . . ?
C00Y C00V C00X 118.9(3) . . ?
C00N C00W C00Q 120.3(3) . . ?
C015 C00W C00N 119.9(4) . . ?
C015 C00W C00Q 119.8(4) . . ?
N009 C00X C00V 123.3(4) . . ?
C00V C00Y C00L 118.2(4) . . ?
N009 C00Z C00L 123.2(3) . . ?
C016 C010 C00N 118.9(4) . . ?
C016 C010 C01A 122.6(4) . . ?
C01A C010 C00N 118.5(4) . . ?
C012 C011 C014 120.1(3) . . ?
C011 C012 C00M 121.0(3) . . ?
O003 C013 N00B 120.2(3) . . ?
O003 C013 C00S 123.5(3) . . ?
N00B C013 C00S 116.3(3) . . ?
C00G C014 C011 120.6(3) . . ?
C00W C015 C019 120.2(4) . . ?
C018 C016 C010 120.4(4) . . ?
C00R C017 C018 120.1(4) . . ?
C016 C018 C017 120.9(4) . . ?
C01A C019 C015 120.7(4) . . ?
C019 C01A C010 120.9(4) . . ?

_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_samm-5-ni-ncsnbdisordered
_database_code_depnum_ccdc_archive 'CCDC 1995792'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-06-30
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.19 svn.r9b09db45 for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H40 N10 Ni O8 S2, 2(C6 H5 N O2)'
_chemical_formula_sum            'C82 H50 N12 Ni O12 S2'
_chemical_formula_weight         1518.17
_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'
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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.3777(7)
_cell_length_b                   24.8980(10)
_cell_length_c                   10.2613(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.7810(10)
_cell_angle_gamma                90
_cell_volume                     3375.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25133
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.147
_diffrn_reflns_theta_min         2.749
_diffrn_ambient_temperature      100.85
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4329
_reflns_number_total             5051
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5051
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.023
_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)+(0.0406P)²+5.5909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O00V-N00C \\sim O00U-N00C
 with sigma of 0.001
 O00V-C00V \\sim C00V-O00U
 with sigma of 0.001
3. Restrained planarity
 N00C, C00V, O00U, O00V, C00U, C1, C00P, H00U, C00Q, H1, H00P, C4, H00Q, H4
 with sigma of 0.001
4. Others
 Fixed Sof: N00C(0.5) C00V(0.5) C00U(0.5) H00U(0.5) C00P(0.5) H00P(0.5)
 C4(0.5) H4(0.5) C00Q(0.5) H00Q(0.5) C1(0.5) H1(0.5) O00U(0.5) O00V(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00D(H00D), C00H(H00H), C00K(H00K), C00M(H00M),
 C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S), C00U(H00U), C00P(H00P), C4(H4),
  C00Q(H00Q), C1(H1)
5.b Fitted hexagon refined as free rotating group:
 C00V(C00U,C00P,C4,C00Q,C1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ni01 Ni 0.500000 0.500000 0.500000 0.00968(8) Uani 1 4 d S T P . .
S002 S 0.34760(5) 0.500000 -0.04073(6) 0.02775(13) Uani 1 2 d S T P . .
O003 O 0.66976(10) 0.74304(5) 0.58906(12) 0.0307(3) Uani 1 1 d . . . . .
N004 N 0.59228(9) 0.56176(5) 0.48653(13) 0.0142(2) Uani 1 1 d . . . . .
N005 N 0.41066(12) 0.500000 0.26713(19) 0.0146(3) Uani 1 2 d S T P . .
O006 O 0.84193(9) 0.59844(5) 0.87549(13) 0.0294(3) Uani 1 1 d . . . . .
N007 N 0.75649(10) 0.67090(5) 0.73203(13) 0.0200(3) Uani 1 1 d . . . . .
C008 C 0.64412(11) 0.59523(5) 0.60399(15) 0.0155(2) Uani 1 1 d . . . . .
H008 H 0.640116 0.590269 0.692573 0.019 Uiso 1 1 calc R U . . .
C009 C 0.38262(15) 0.500000 0.1385(2) 0.0154(3) Uani 1 2 d S T P . .
C00A C 0.70321(11) 0.63672(6) 0.60151(16) 0.0191(3) Uani 1 1 d . . . . .
C00B C 0.59907(12) 0.56967(6) 0.36259(16) 0.0209(3) Uani 1 1 d . . . . .
H00B H 0.562875 0.546323 0.278346 0.025 Uiso 1 1 calc R U . . .
N00C N 0.98830(15) 0.41472(8) 0.4952(3) 0.0298(7) Uani 0.5 1 d D . P A -1
C00D C 0.71008(14) 0.64476(7) 0.47376(18) 0.0284(4) Uani 1 1 d . . . . .
H00D H 0.750177 0.672945 0.469463 0.034 Uiso 1 1 calc R U . . .
C00E C 0.78720(13) 0.76014(6) 0.84802(17) 0.0232(3) Uani 1 1 d . . . . .
C00F C 0.73255(12) 0.72571(6) 0.71239(16) 0.0223(3) Uani 1 1 d . . . . .
C00G C 0.88533(13) 0.68277(7) 1.00080(17) 0.0259(3) Uani 1 1 d . . . . .
C00H C 0.65650(14) 0.61033(7) 0.35239(18) 0.0300(4) Uani 1 1 d . . . . .
H00H H 0.659174 0.614618 0.262509 0.036 Uiso 1 1 calc R U . . .
C00I C 0.82916(12) 0.64637(7) 0.87002(16) 0.0227(3) Uani 1 1 d . . . . .
C00J C 0.86373(13) 0.73797(7) 0.98615(17) 0.0261(3) Uani 1 1 d . . . . .
C00K C 0.76154(14) 0.81349(7) 0.83810(19) 0.0281(4) Uani 1 1 d . . . . .
H00K H 0.707879 0.827496 0.745528 0.034 Uiso 1 1 calc R U . . .
C00L C 0.91698(15) 0.77242(8) 1.11431(19) 0.0332(4) Uani 1 1 d . . . . .
C00M C 0.95733(14) 0.66140(9) 1.13842(19) 0.0349(4) Uani 1 1 d . . . . .
H00M H 0.971151 0.623963 1.147974 0.042 Uiso 1 1 calc R U . . .
C00N C 0.89126(16) 0.82740(8) 1.0982(2) 0.0384(5) Uani 1 1 d . . . . .
H00N H 0.928073 0.850887 1.181935 0.046 Uiso 1 1 calc R U . . .
C00O C 0.81463(16) 0.84754(8) 0.9649(2) 0.0358(4) Uani 1 1 d . . . . .
H00O H 0.797025 0.884445 0.957516 0.043 Uiso 1 1 calc R U . . .
C00R C 1.01032(15) 0.69563(10) 1.26495(19) 0.0430(5) Uani 1 1 d . . . . .
H00R H 1.059938 0.680974 1.359805 0.052 Uiso 1 1 calc R U . . .
C00S C 0.99122(16) 0.74946(10) 1.2528(2) 0.0424(5) Uani 1 1 d . . . . .
H00S H 1.028525 0.771842 1.338985 0.051 Uiso 1 1 calc R U . . .
C00V C 0.98588(14) 0.44963(5) 0.60526(16) 0.0225(6) Uani 0.5 1 d DG . P A -1
C00U C 0.89367(12) 0.46330(9) 0.5907(2) 0.0344(8) Uani 0.5 1 d G . P A -1
H00U H 0.832434 0.449626 0.508313 0.041 Uiso 0.5 1 calc R U P A -1
C00P C 0.89106(14) 0.49697(11) 0.6967(3) 0.0421(8) Uani 0.5 1 d G . P A -1
H00P H 0.828032 0.506310 0.686744 0.051 Uiso 0.5 1 calc R U P A -1
C4 C 0.98065(19) 0.51697(9) 0.8172(2) 0.0371(9) Uani 0.5 1 d G . P A -1
H4 H 0.978864 0.539980 0.889688 0.045 Uiso 0.5 1 calc R U P A -1
C00Q C 1.07287(15) 0.50330(10) 0.8318(2) 0.0338(6) Uani 0.5 1 d G . P A -1
H00Q H 1.134100 0.516968 0.914201 0.041 Uiso 0.5 1 calc R U P A -1
C1 C 1.07548(11) 0.46963(9) 0.7258(2) 0.0270(7) Uani 0.5 1 d G . P A -1
H1 H 1.138505 0.460285 0.735771 0.032 Uiso 0.5 1 calc R U P A -1
O00U O 0.9076(2) 0.39800(9) 0.3908(2) 0.0467(8) Uani 0.5 1 d D . P A -1
O00V O 1.0709(3) 0.40350(9) 0.5117(3) 0.0467(8) Uani 0.5 1 d D . P A -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
Ni01 N004 2.1443(11) . y
Ni01 N004 2.1443(11) 2_656 y
Ni01 N004 2.1443(11) 6_565 y
Ni01 N004 2.1443(11) 5_666 y
Ni01 N005 2.0585(17) . y
Ni01 N005 2.0585(17) 5_666 y
S002 C009 1.631(2) . ?
O003 C00F 1.2122(19) . ?
N004 C008 1.3414(17) . ?
N004 C00B 1.3428(18) . ?
N005 C009 1.160(3) . ?
O006 C00I 1.206(2) . ?
N007 C00A 1.4374(17) . ?
N007 C00F 1.401(2) . ?
N007 C00I 1.4168(19) . ?
C008 H008 0.9500 . ?
C008 C00A 1.3845(19) . ?
C00A C00D 1.382(2) . ?
C00B H00B 0.9500 . ?
C00B C00H 1.382(2) . ?
N00C C00V 1.440(4) . ?
N00C O00U 1.225(3) . ?
N00C O00V 1.225(3) . ?
C00D H00D 0.9500 . ?
C00D C00H 1.384(2) . ?
C00E C00F 1.477(2) . ?
C00E C00J 1.411(2) . ?
C00E C00K 1.375(2) . ?
C00G C00I 1.477(2) . ?
C00G C00J 1.404(3) . ?
C00G C00M 1.379(2) . ?
C00H H00H 0.9500 . ?
C00J C00L 1.426(2) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.411(2) . ?
C00L C00N 1.411(3) . ?
C00L C00S 1.410(3) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.412(3) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.364(3) . ?
C00O H00O 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00S 1.364(3) . ?
C00S H00S 0.9500 . ?
C00V C00U 1.3900 . ?
C00V C1 1.3900 . ?
C00U H00U 0.9500 . ?
C00U C00P 1.3900 . ?
C00P H00P 0.9500 . ?
C00P C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C00Q 1.3900 . ?
C00Q H00Q 0.9500 . ?
C00Q C1 1.3900 . ?
C1 H1 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
N004 Ni01 N004 88.36(6) 5_666 6_565 y
N004 Ni01 N004 180.0 6_565 2_656 y
N004 Ni01 N004 91.64(6) 5_666 2_656 y
N004 Ni01 N004 180.0 5_666 . y
N004 Ni01 N004 88.36(6) 2_656 . y
N004 Ni01 N004 91.64(6) 6_565 . y
N005 Ni01 N004 89.75(4) . 6_565 y
N005 Ni01 N004 89.75(4) 5_666 5_666 y
N005 Ni01 N004 90.25(4) 5_666 . y
N005 Ni01 N004 90.25(4) 5_666 6_565 y
N005 Ni01 N004 90.25(4) . 5_666 y
N005 Ni01 N004 90.25(4) . 2_656 y
N005 Ni01 N004 89.75(4) 5_666 2_656 y
N005 Ni01 N004 89.75(4) . . y
N005 Ni01 N005 180.0 . 5_666 y
C008 N004 Ni01 119.75(9) . . ?
C008 N004 C00B 117.48(12) . . ?
C00B N004 Ni01 122.75(9) . . ?
C009 N005 Ni01 163.64(16) . . ?
C00F N007 C00A 117.41(12) . . ?
C00F N007 C00I 125.34(12) . . ?
C00I N007 C00A 117.25(13) . . ?
N004 C008 H008 118.6 . . ?
N004 C008 C00A 122.74(12) . . ?
C00A C008 H008 118.6 . . ?
N005 C009 S002 177.85(19) . . ?
C008 C00A N007 119.41(12) . . ?
C00D C00A N007 120.93(13) . . ?
C00D C00A C008 119.66(13) . . ?
N004 C00B H00B 118.6 . . ?
N004 C00B C00H 122.79(13) . . ?
C00H C00B H00B 118.6 . . ?
O00U N00C C00V 118.03(19) . . ?
O00U N00C O00V 123.9(4) . . ?
O00V N00C C00V 118.06(18) . . ?
C00A C00D H00D 121.2 . . ?
C00A C00D C00H 117.68(14) . . ?
C00H C00D H00D 121.2 . . ?
C00J C00E C00F 119.95(15) . . ?
C00K C00E C00F 119.20(15) . . ?
C00K C00E C00J 120.84(14) . . ?
O003 C00F N007 120.47(13) . . ?
O003 C00F C00E 122.85(15) . . ?
N007 C00F C00E 116.68(14) . . ?
C00J C00G C00I 120.46(14) . . ?
C00M C00G C00I 118.91(17) . . ?
C00M C00G C00J 120.60(16) . . ?
C00B C00H C00D 119.66(14) . . ?
C00B C00H H00H 120.2 . . ?
C00D C00H H00H 120.2 . . ?
O006 C00I N007 119.96(14) . . ?
O006 C00I C00G 124.00(15) . . ?
N007 C00I C00G 116.04(14) . . ?
C00E C00J C00L 118.76(17) . . ?
C00G C00J C00E 121.37(14) . . ?
C00G C00J C00L 119.83(16) . . ?
C00E C00K H00K 119.9 . . ?
C00E C00K C00O 120.23(18) . . ?
C00O C00K H00K 119.9 . . ?
C00N C00L C00J 118.78(18) . . ?
C00S C00L C00J 118.17(19) . . ?
C00S C00L C00N 123.02(16) . . ?
C00G C00M H00M 120.3 . . ?
C00G C00M C00R 119.5(2) . . ?
C00R C00M H00M 120.3 . . ?
C00L C00N H00N 119.3 . . ?
C00O C00N C00L 121.36(15) . . ?
C00O C00N H00N 119.3 . . ?
C00K C00O H00O 120.0 . . ?
C00N C00O C00K 119.95(18) . . ?
C00N C00O H00O 120.0 . . ?
C00M C00R H00R 119.6 . . ?
C00S C00R C00M 120.87(18) . . ?
C00S C00R H00R 119.6 . . ?
C00L C00S H00S 119.5 . . ?
C00R C00S C00L 121.05(17) . . ?
C00R C00S H00S 119.5 . . ?
C00U C00V N00C 119.85(13) . . ?
C00U C00V C1 120.0 . . ?
C1 C00V N00C 120.15(13) . . ?
C00V C00U H00U 120.0 . . ?
C00V C00U C00P 120.0 . . ?
C00P C00U H00U 120.0 . . ?
C00U C00P H00P 120.0 . . ?
C4 C00P C00U 120.0 . . ?
C4 C00P H00P 120.0 . . ?
C00P C4 H4 120.0 . . ?
C00Q C4 C00P 120.0 . . ?
C00Q C4 H4 120.0 . . ?
C4 C00Q H00Q 120.0 . . ?
C4 C00Q C1 120.0 . . ?
C1 C00Q H00Q 120.0 . . ?
C00V C1 H1 120.0 . . ?
C00Q C1 C00V 120.0 . . ?
C00Q C1 H1 120.0 . . ?

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
Ni01 N004 C008 C00A -178.47(11) . . . . ?
Ni01 N004 C00B C00H 178.30(14) . . . . ?
N004 C008 C00A N007 179.98(13) . . . . ?
N004 C008 C00A C00D 0.1(2) . . . . ?
N004 C00B C00H C00D 0.1(3) . . . . ?
N007 C00A C00D C00H -179.86(17) . . . . ?
C008 N004 C00B C00H 0.0(2) . . . . ?
C008 C00A C00D C00H 0.0(3) . . . . ?
C00A N007 C00F O003 -0.6(2) . . . . ?
C00A N007 C00F C00E 179.35(13) . . . . ?
C00A N007 C00I O006 -2.2(2) . . . . ?
C00A N007 C00I C00G 177.86(13) . . . . ?
C00A C00D C00H C00B -0.1(3) . . . . ?
C00B N004 C008 C00A -0.1(2) . . . . ?
N00C C00V C00U C00P 180.0 . . . . ?
N00C C00V C1 C00Q 180.0 . . . . ?
C00E C00J C00L C00N -0.1(2) . . . . ?
C00E C00J C00L C00S 178.18(15) . . . . ?
C00E C00K C00O C00N -0.4(2) . . . . ?
C00F N007 C00A C008 -119.15(16) . . . . ?
C00F N007 C00A C00D 60.7(2) . . . . ?
C00F N007 C00I O006 177.93(15) . . . . ?
C00F N007 C00I C00G -2.0(2) . . . . ?
C00F C00E C00J C00G -4.0(2) . . . . ?
C00F C00E C00J C00L 178.47(14) . . . . ?
C00F C00E C00K C00O -178.17(14) . . . . ?
C00G C00J C00L C00N -177.63(16) . . . . ?
C00G C00J C00L C00S 0.6(2) . . . . ?
C00G C00M C00R C00S 0.0(3) . . . . ?
C00I N007 C00A C008 61.0(2) . . . . ?
C00I N007 C00A C00D -119.09(17) . . . . ?
C00I N007 C00F O003 179.23(15) . . . . ?
C00I N007 C00F C00E -0.8(2) . . . . ?
C00I C00G C00J C00E 1.1(2) . . . . ?
C00I C00G C00J C00L 178.57(14) . . . . ?
C00I C00G C00M C00R -178.92(16) . . . . ?
C00J C00E C00F O003 -176.20(15) . . . . ?
C00J C00E C00F N007 3.8(2) . . . . ?
C00J C00E C00K C00O 2.7(2) . . . . ?
C00J C00G C00I O006 -178.02(16) . . . . ?
C00J C00G C00I N007 1.9(2) . . . . ?
C00J C00G C00M C00R -0.7(3) . . . . ?
C00J C00L C00N C00O 2.4(3) . . . . ?
C00J C00L C00S C00R -1.3(3) . . . . ?
C00K C00E C00F O003 4.7(2) . . . . ?
C00K C00E C00F N007 -175.27(14) . . . . ?
C00K C00E C00J C00G 175.08(15) . . . . ?
C00K C00E C00J C00L -2.4(2) . . . . ?
C00L C00N C00O C00K -2.1(3) . . . . ?
C00M C00G C00I O006 0.2(3) . . . . ?
C00M C00G C00I N007 -179.87(15) . . . . ?
C00M C00G C00J C00E -177.14(15) . . . . ?
C00M C00G C00J C00L 0.3(2) . . . . ?
C00M C00R C00S C00L 1.0(3) . . . . ?
C00N C00L C00S C00R 176.88(18) . . . . ?
C00S C00L C00N C00O -175.80(17) . . . . ?
C00V C00U C00P C4 0.0 . . . . ?
C00U C00V C1 C00Q 0.0 . . . . ?
C00U C00P C4 C00Q 0.0 . . . . ?
C00P C4 C00Q C1 0.0 . . . . ?
C4 C00Q C1 C00V 0.0 . . . . ?
C1 C00V C00U C00P 0.0 . . . . ?
O00U N00C C00V C00U 0.003(9) . . . . ?
O00U N00C C00V C1 180.000(9) . . . . ?
O00V N00C C00V C00U -179.95(4) . . . . ?
O00V N00C C00V C1 0.04(4) . . . . ?

_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_SAMM-5-Ni-NCSNB
_database_code_depnum_ccdc_archive 'CCDC 1995788'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2020-04-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H40 N10 Ni O8 S2, 2(C6 H5 N O2)'
_chemical_formula_sum            'C82 H50 N12 Ni O12 S2'
_chemical_formula_weight         1518.17
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.2636(4)
_cell_length_b                   24.8917(10)
_cell_length_c                   13.4739(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.149(2)
_cell_angle_gamma                90
_cell_volume                     3388.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7583
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51779
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      104.31
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5787
_reflns_number_total             8399
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.022
_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)+(0.0553P)²+1.0783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00R(H00R),
 C00S(H00S), C00V(H00V), C00W(H00W), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C016(H016), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I),
 C01J(H01J)
;
_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
Ni01 Ni 0.500000 0.500000 0.500000 0.00731(10) Uani 1 2 d S T P . .
S002 S 0.11062(6) 0.49496(3) 0.65133(5) 0.02251(15) Uani 1 1 d . . . . .
O003 O 0.41247(18) 0.26030(7) 0.31587(13) 0.0194(4) Uani 1 1 d . . . . .
O004 O 0.53838(18) 0.60370(6) 0.16561(13) 0.0192(4) Uani 1 1 d . . . . .
O005 O 0.42694(18) 0.74644(6) 0.34532(13) 0.0192(4) Uani 1 1 d . . . . .
O006 O 0.52836(18) 0.40768(7) 0.15196(14) 0.0220(4) Uani 1 1 d . . . . .
N007 N 0.39658(19) 0.56391(7) 0.41240(14) 0.0103(4) Uani 1 1 d . . . . .
N008 N 0.35631(19) 0.49903(7) 0.58949(14) 0.0128(4) Uani 1 1 d . . . . .
N009 N 0.39135(19) 0.44045(7) 0.40399(15) 0.0112(4) Uani 1 1 d . . . . .
N00A N 0.46962(19) 0.33380(7) 0.23314(14) 0.0111(4) Uani 1 1 d . . . . .
N00B N 0.48120(19) 0.67544(7) 0.25426(15) 0.0109(4) Uani 1 1 d . . . . .
O00C O -0.0108(2) 0.60317(8) 0.09751(17) 0.0383(5) Uani 1 1 d . . . . .
O00D O -0.0640(2) 0.59662(9) -0.06482(18) 0.0387(5) Uani 1 1 d . . . . .
N00E N 0.0062(2) 0.58553(9) 0.01602(19) 0.0263(5) Uani 1 1 d . . . . .
C00F C 0.5658(2) 0.76513(9) 0.22681(17) 0.0113(5) Uani 1 1 d . . . . .
C00G C 0.4561(2) 0.40741(9) 0.35049(17) 0.0115(5) Uani 1 1 d . . . . .
H00G H 0.549051 0.411626 0.355535 0.014 Uiso 1 1 calc R . . . .
C00H C 0.6220(2) 0.68845(9) 0.12645(17) 0.0116(5) Uani 1 1 d . . . . .
C00I C 0.2000(2) 0.61473(9) 0.35274(19) 0.0154(5) Uani 1 1 d . . . . .
H00I H 0.107744 0.619472 0.350878 0.018 Uiso 1 1 calc R . . . .
C00J C 0.5806(2) 0.81866(9) 0.25314(18) 0.0132(5) Uani 1 1 d . . . . .
H00J H 0.541221 0.832224 0.306792 0.016 Uiso 1 1 calc R . . . .
C00K C 0.3931(2) 0.36751(9) 0.28838(18) 0.0124(5) Uani 1 1 d . . . . .
C00L C 0.6534(2) 0.85327(9) 0.20114(18) 0.0154(5) Uani 1 1 d . . . . .
H00L H 0.663232 0.890069 0.219630 0.018 Uiso 1 1 calc R . . . .
C00M C 0.4632(2) 0.59792(9) 0.36217(17) 0.0113(5) Uani 1 1 d . . . . .
H00M H 0.555354 0.592390 0.365063 0.014 Uiso 1 1 calc R . . . .
C00N C 0.4739(2) 0.27832(9) 0.25477(17) 0.0121(5) Uani 1 1 d . . . . .
C00O C 0.5564(2) 0.24502(9) 0.19887(17) 0.0113(5) Uani 1 1 d . . . . .
C00P C 0.6172(2) 0.26856(9) 0.12296(17) 0.0124(5) Uani 1 1 d . . . . .
C00Q C 0.6081(2) 0.32433(9) 0.10299(17) 0.0130(5) Uani 1 1 d . . . . .
C00R C 0.7103(2) 0.83378(10) 0.12368(19) 0.0165(5) Uani 1 1 d . . . . .
H00R H 0.756468 0.857778 0.087370 0.020 Uiso 1 1 calc R . . . .
C00S C 0.2687(2) 0.64964(9) 0.30075(18) 0.0135(5) Uani 1 1 d . . . . .
H00S H 0.225313 0.678639 0.262646 0.016 Uiso 1 1 calc R . . . .
C00T C 0.6279(2) 0.74398(9) 0.14945(17) 0.0107(5) Uani 1 1 d . . . . .
C00U C 0.2552(2) 0.49743(9) 0.61707(17) 0.0131(4) Uani 1 1 d . . . . .
C00V C 0.2575(2) 0.36109(10) 0.27864(19) 0.0180(5) Uani 1 1 d . . . . .
H00V H 0.211955 0.334282 0.235753 0.022 Uiso 1 1 calc R . . . .
C00W C 0.2663(2) 0.57296(9) 0.40732(18) 0.0140(5) Uani 1 1 d . . . . .
H00W H 0.217674 0.549551 0.442895 0.017 Uiso 1 1 calc R . . . .
C00X C 0.7019(2) 0.77888(9) 0.09650(18) 0.0133(5) Uani 1 1 d . . . . .
C00Y C 0.4029(2) 0.64074(9) 0.30632(17) 0.0110(5) Uani 1 1 d . . . . .
C00Z C 0.2599(2) 0.43361(10) 0.39472(19) 0.0170(5) Uani 1 1 d . . . . .
H00Z H 0.212302 0.456438 0.432162 0.020 Uiso 1 1 calc R . . . .
C010 C 0.4864(2) 0.73012(9) 0.28092(18) 0.0121(5) Uani 1 1 d . . . . .
C011 C 0.5744(2) 0.19158(9) 0.22262(18) 0.0142(5) Uani 1 1 d . . . . .
H011 H 0.536203 0.176639 0.275715 0.017 Uiso 1 1 calc R . . . .
C012 C 0.6490(2) 0.15896(10) 0.1687(2) 0.0194(5) Uani 1 1 d . . . . .
H012 H 0.661222 0.122018 0.185568 0.023 Uiso 1 1 calc R . . . .
C013 C 0.1908(3) 0.39505(10) 0.3335(2) 0.0223(6) Uani 1 1 d . . . . .
H013 H 0.097707 0.391835 0.329040 0.027 Uiso 1 1 calc R . . . .
C014 C 0.5467(2) 0.65159(9) 0.18069(18) 0.0133(5) Uani 1 1 d . . . . .
C015 C 0.5348(2) 0.35943(9) 0.16164(18) 0.0140(5) Uani 1 1 d . . . . .
C016 C 0.6899(2) 0.66841(10) 0.05514(18) 0.0156(5) Uani 1 1 d . . . . .
H016 H 0.687558 0.630966 0.041259 0.019 Uiso 1 1 calc R . . . .
C017 C 0.6923(2) 0.23533(10) 0.06798(19) 0.0176(5) Uani 1 1 d . . . . .
C018 C 0.6706(2) 0.34676(11) 0.03031(18) 0.0188(5) Uani 1 1 d . . . . .
H018 H 0.664651 0.384308 0.017647 0.023 Uiso 1 1 calc R . . . .
C019 C 0.7678(2) 0.75684(10) 0.02237(18) 0.0179(5) Uani 1 1 d . . . . .
H019 H 0.816164 0.779715 -0.014343 0.021 Uiso 1 1 calc R . . . .
C01A C 0.7625(2) 0.70262(10) 0.00279(19) 0.0182(5) Uani 1 1 d . . . . .
H01A H 0.808438 0.688252 -0.046549 0.022 Uiso 1 1 calc R . . . .
C01B C 0.7432(3) 0.31382(12) -0.0249(2) 0.0233(6) Uani 1 1 d . . . . .
H01B H 0.785236 0.329317 -0.075505 0.028 Uiso 1 1 calc R . . . .
C01C C 0.7043(2) 0.18015(10) 0.0919(2) 0.0205(6) Uani 1 1 d . . . . .
H01C H 0.751435 0.157330 0.054217 0.025 Uiso 1 1 calc R . . . .
C01D C 0.1197(3) 0.54931(10) 0.0152(2) 0.0212(6) Uani 1 1 d . . . . .
C01E C 0.7543(3) 0.25976(12) -0.0069(2) 0.0232(6) Uani 1 1 d . . . . .
H01E H 0.804170 0.238283 -0.044909 0.028 Uiso 1 1 calc R . . . .
C01F C 0.3348(3) 0.48499(10) 0.0132(2) 0.0286(7) Uani 1 1 d . . . . .
H01F H 0.409877 0.462758 0.012516 0.034 Uiso 1 1 calc R . . . .
C01G C 0.3097(3) 0.50503(11) 0.1041(2) 0.0314(7) Uani 1 1 d . . . . .
H01G H 0.367444 0.496391 0.165188 0.038 Uiso 1 1 calc R . . . .
C01H C 0.1421(3) 0.52965(10) -0.0762(2) 0.0229(6) Uani 1 1 d . . . . .
H01H H 0.084236 0.538159 -0.137261 0.028 Uiso 1 1 calc R . . . .
C01I C 0.2011(3) 0.53748(11) 0.1062(2) 0.0278(6) Uani 1 1 d . . . . .
H01I H 0.182610 0.551285 0.167939 0.033 Uiso 1 1 calc R . . . .
C01J C 0.2521(3) 0.49700(11) -0.0758(2) 0.0275(6) Uani 1 1 d . . . . .
H01J H 0.270193 0.482903 -0.137479 0.033 Uiso 1 1 calc R . . . .


_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
Ni01 N007 2.1469(18) 3_666 ?
Ni01 N007 2.1468(18) . ?
Ni01 N008 2.063(2) 3_666 ?
Ni01 N008 2.063(2) . ?
Ni01 N009 2.1461(19) 3_666 ?
Ni01 N009 2.1462(19) . ?
S002 C00U 1.631(2) . ?
O003 C00N 1.208(3) . ?
O004 C014 1.210(3) . ?
O005 C010 1.215(3) . ?
O006 C015 1.209(3) . ?
N007 C00M 1.344(3) . ?
N007 C00W 1.346(3) . ?
N008 C00U 1.163(3) . ?
N009 C00G 1.344(3) . ?
N009 C00Z 1.344(3) . ?
N00A C00K 1.443(3) . ?
N00A C00N 1.410(3) . ?
N00A C015 1.418(3) . ?
N00B C00Y 1.443(3) . ?
N00B C010 1.406(3) . ?
N00B C014 1.422(3) . ?
O00C N00E 1.223(3) . ?
O00D N00E 1.227(3) . ?
N00E C01D 1.475(3) . ?
C00F C00J 1.380(3) . ?
C00F C00T 1.416(3) . ?
C00F C010 1.471(3) . ?
C00G H00G 0.9500 . ?
C00G C00K 1.383(3) . ?
C00H C00T 1.416(3) . ?
C00H C014 1.473(3) . ?
C00H C016 1.376(3) . ?
C00I H00I 0.9500 . ?
C00I C00S 1.385(3) . ?
C00I C00W 1.381(3) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.406(3) . ?
C00K C00V 1.384(3) . ?
C00L H00L 0.9500 . ?
C00L C00R 1.371(3) . ?
C00M H00M 0.9500 . ?
C00M C00Y 1.386(3) . ?
C00N C00O 1.482(3) . ?
C00O C00P 1.415(3) . ?
C00O C011 1.373(3) . ?
C00P C00Q 1.414(3) . ?
C00P C017 1.424(3) . ?
C00Q C015 1.471(3) . ?
C00Q C018 1.380(3) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.413(3) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.384(3) . ?
C00T C00X 1.425(3) . ?
C00V H00V 0.9500 . ?
C00V C013 1.382(3) . ?
C00W H00W 0.9500 . ?
C00X C019 1.412(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.378(3) . ?
C011 H011 0.9500 . ?
C011 C012 1.403(3) . ?
C012 H012 0.9500 . ?
C012 C01C 1.370(4) . ?
C013 H013 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01A 1.401(3) . ?
C017 C01C 1.411(4) . ?
C017 C01E 1.421(4) . ?
C018 H018 0.9500 . ?
C018 C01B 1.406(4) . ?
C019 H019 0.9500 . ?
C019 C01A 1.374(3) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01E 1.369(4) . ?
C01C H01C 0.9500 . ?
C01D C01H 1.382(4) . ?
C01D C01I 1.387(4) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01G 1.388(4) . ?
C01F C01J 1.375(4) . ?
C01G H01G 0.9500 . ?
C01G C01I 1.381(4) . ?
C01H H01H 0.9500 . ?
C01H C01J 1.390(4) . ?
C01I H01I 0.9500 . ?
C01J H01J 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
N007 Ni01 N007 180.00(6) . 3_666 ?
N008 Ni01 N007 90.29(7) . 3_666 ?
N008 Ni01 N007 89.71(7) 3_666 3_666 ?
N008 Ni01 N007 89.71(7) . . ?
N008 Ni01 N007 90.29(7) 3_666 . ?
N008 Ni01 N008 180.00(10) . 3_666 ?
N008 Ni01 N009 89.72(7) 3_666 3_666 ?
N008 Ni01 N009 90.28(7) . 3_666 ?
N008 Ni01 N009 89.72(7) . . ?
N008 Ni01 N009 90.28(7) 3_666 . ?
N009 Ni01 N007 91.51(7) 3_666 3_666 ?
N009 Ni01 N007 91.51(7) . . ?
N009 Ni01 N007 88.49(7) . 3_666 ?
N009 Ni01 N007 88.49(7) 3_666 . ?
N009 Ni01 N009 180.0 3_666 . ?
C00M N007 Ni01 119.85(15) . . ?
C00M N007 C00W 117.26(19) . . ?
C00W N007 Ni01 122.86(15) . . ?
C00U N008 Ni01 163.18(18) . . ?
C00G N009 Ni01 119.49(15) . . ?
C00Z N009 Ni01 123.37(16) . . ?
C00Z N009 C00G 117.1(2) . . ?
C00N N00A C00K 117.59(19) . . ?
C00N N00A C015 125.42(19) . . ?
C015 N00A C00K 116.99(18) . . ?
C010 N00B C00Y 117.02(19) . . ?
C010 N00B C014 125.51(19) . . ?
C014 N00B C00Y 117.47(18) . . ?
O00C N00E O00D 124.2(3) . . ?
O00C N00E C01D 117.6(2) . . ?
O00D N00E C01D 118.2(2) . . ?
C00J C00F C00T 120.3(2) . . ?
C00J C00F C010 119.3(2) . . ?
C00T C00F C010 120.3(2) . . ?
N009 C00G H00G 118.6 . . ?
N009 C00G C00K 122.7(2) . . ?
C00K C00G H00G 118.6 . . ?
C00T C00H C014 120.4(2) . . ?
C016 C00H C00T 119.9(2) . . ?
C016 C00H C014 119.7(2) . . ?
C00S C00I H00I 120.2 . . ?
C00W C00I H00I 120.2 . . ?
C00W C00I C00S 119.6(2) . . ?
C00F C00J H00J 119.8 . . ?
C00F C00J C00L 120.5(2) . . ?
C00L C00J H00J 119.8 . . ?
C00G C00K N00A 119.4(2) . . ?
C00G C00K C00V 119.7(2) . . ?
C00V C00K N00A 120.9(2) . . ?
C00J C00L H00L 120.1 . . ?
C00R C00L C00J 119.9(2) . . ?
C00R C00L H00L 120.1 . . ?
N007 C00M H00M 118.7 . . ?
N007 C00M C00Y 122.7(2) . . ?
C00Y C00M H00M 118.7 . . ?
O003 C00N N00A 120.2(2) . . ?
O003 C00N C00O 123.5(2) . . ?
N00A C00N C00O 116.3(2) . . ?
C00P C00O C00N 120.0(2) . . ?
C011 C00O C00N 119.3(2) . . ?
C011 C00O C00P 120.7(2) . . ?
C00O C00P C017 118.9(2) . . ?
C00Q C00P C00O 121.4(2) . . ?
C00Q C00P C017 119.6(2) . . ?
C00P C00Q C015 120.2(2) . . ?
C018 C00Q C00P 120.6(2) . . ?
C018 C00Q C015 119.1(2) . . ?
C00L C00R H00R 119.2 . . ?
C00L C00R C00X 121.6(2) . . ?
C00X C00R H00R 119.2 . . ?
C00I C00S H00S 121.2 . . ?
C00Y C00S C00I 117.6(2) . . ?
C00Y C00S H00S 121.2 . . ?
C00F C00T C00X 119.4(2) . . ?
C00H C00T C00F 121.1(2) . . ?
C00H C00T C00X 119.5(2) . . ?
N008 C00U S002 177.8(2) . . ?
C00K C00V H00V 121.2 . . ?
C013 C00V C00K 117.6(2) . . ?
C013 C00V H00V 121.2 . . ?
N007 C00W C00I 123.0(2) . . ?
N007 C00W H00W 118.5 . . ?
C00I C00W H00W 118.5 . . ?
C00R C00X C00T 118.2(2) . . ?
C019 C00X C00R 123.0(2) . . ?
C019 C00X C00T 118.7(2) . . ?
C00M C00Y N00B 119.4(2) . . ?
C00S C00Y N00B 120.8(2) . . ?
C00S C00Y C00M 119.8(2) . . ?
N009 C00Z H00Z 118.4 . . ?
N009 C00Z C013 123.1(2) . . ?
C013 C00Z H00Z 118.4 . . ?
O005 C010 N00B 120.3(2) . . ?
O005 C010 C00F 123.2(2) . . ?
N00B C010 C00F 116.5(2) . . ?
C00O C011 H011 119.9 . . ?
C00O C011 C012 120.2(2) . . ?
C012 C011 H011 119.9 . . ?
C011 C012 H012 119.9 . . ?
C01C C012 C011 120.3(2) . . ?
C01C C012 H012 119.9 . . ?
C00V C013 H013 120.2 . . ?
C00Z C013 C00V 119.7(2) . . ?
C00Z C013 H013 120.2 . . ?
O004 C014 N00B 120.0(2) . . ?
O004 C014 C00H 123.9(2) . . ?
N00B C014 C00H 116.1(2) . . ?
O006 C015 N00A 119.8(2) . . ?
O006 C015 C00Q 123.7(2) . . ?
N00A C015 C00Q 116.4(2) . . ?
C00H C016 H016 119.6 . . ?
C00H C016 C01A 120.7(2) . . ?
C01A C016 H016 119.6 . . ?
C01C C017 C00P 118.7(2) . . ?
C01C C017 C01E 123.2(2) . . ?
C01E C017 C00P 118.2(2) . . ?
C00Q C018 H018 120.1 . . ?
C00Q C018 C01B 119.7(2) . . ?
C01B C018 H018 120.1 . . ?
C00X C019 H019 119.7 . . ?
C01A C019 C00X 120.7(2) . . ?
C01A C019 H019 119.7 . . ?
C016 C01A H01A 119.8 . . ?
C019 C01A C016 120.4(2) . . ?
C019 C01A H01A 119.8 . . ?
C018 C01B H01B 119.5 . . ?
C01E C01B C018 121.0(2) . . ?
C01E C01B H01B 119.5 . . ?
C012 C01C C017 121.1(2) . . ?
C012 C01C H01C 119.5 . . ?
C017 C01C H01C 119.5 . . ?
C01H C01D N00E 118.6(2) . . ?
C01H C01D C01I 122.9(3) . . ?
C01I C01D N00E 118.5(2) . . ?
C017 C01E H01E 119.6 . . ?
C01B C01E C017 120.9(2) . . ?
C01B C01E H01E 119.6 . . ?
C01G C01F H01F 119.7 . . ?
C01J C01F H01F 119.7 . . ?
C01J C01F C01G 120.6(3) . . ?
C01F C01G H01G 119.9 . . ?
C01I C01G C01F 120.2(3) . . ?
C01I C01G H01G 119.9 . . ?
C01D C01H H01H 121.1 . . ?
C01D C01H C01J 117.8(3) . . ?
C01J C01H H01H 121.1 . . ?
C01D C01I H01I 121.0 . . ?
C01G C01I C01D 118.0(3) . . ?
C01G C01I H01I 121.0 . . ?
C01F C01J C01H 120.4(3) . . ?
C01F C01J H01J 119.8 . . ?
C01H C01J H01J 119.8 . . ?

_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_SAMM-5-Ni-NCSOX
_database_code_depnum_ccdc_archive 'CCDC 1995790'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2020-04-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H40 N10 Ni O8 S2, 2(C8 H10)'
_chemical_formula_sum            'C86 H60 N10 Ni O8 S2'
_chemical_formula_weight         1484.27
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.8308(3)
_cell_length_b                   13.9574(5)
_cell_length_c                   15.7081(5)
_cell_angle_alpha                111.8710(10)
_cell_angle_beta                 97.2150(10)
_cell_angle_gamma                93.7460(10)
_cell_volume                     1769.26(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.17
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31393
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.175
_diffrn_reflns_theta_min         3.072
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6344
_reflns_number_total             6877
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.029
_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)+(0.0509P)²+0.8111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1052
_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:
 C00C(H00C), C00G(H00G), C00L(H00L), C00T(H00T), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G)
2.b Idealised Me refined as rotating group:
 C01H(H01a,H01c,H01h), C01I(H01i,H01j,H01k)
;
_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
Ni01 Ni 0.000000 0.500000 0.500000 0.01484(10) Uani 1 2 d S T P . .
S002 S -0.00533(5) 0.66361(4) 0.28502(3) 0.03969(13) Uani 1 1 d . . . . .
O003 O -0.16484(12) 0.71963(9) 0.82904(7) 0.0289(2) Uani 1 1 d . . . . .
O004 O 0.35486(13) 0.73443(8) 0.83538(7) 0.0282(2) Uani 1 1 d . . . . .
O005 O 0.19250(14) 0.96165(9) 0.81612(8) 0.0333(3) Uani 1 1 d . . . . .
O006 O 0.62526(14) 0.46539(9) 0.70890(7) 0.0320(3) Uani 1 1 d . . . . .
N007 N -0.04984(12) 0.65441(9) 0.57744(8) 0.0182(2) Uani 1 1 d . . . . .
N008 N 0.02531(13) 0.54186(9) 0.39062(8) 0.0188(2) Uani 1 1 d . . . . .
N009 N 0.49656(12) 0.60266(9) 0.77436(8) 0.0180(2) Uani 1 1 d . . . . .
N00A N 0.01949(13) 0.83677(9) 0.82190(8) 0.0178(2) Uani 1 1 d . . . . .
N00B N 0.24058(12) 0.55287(9) 0.55522(8) 0.0173(2) Uani 1 1 d . . . . .
C00C C -0.00713(15) 0.69728(11) 0.67006(9) 0.0185(3) Uani 1 1 d . . . . .
H00C H 0.038686 0.656528 0.700622 0.022 Uiso 1 1 calc R . . . .
C00D C 0.59609(14) 0.60390(10) 0.95153(9) 0.0185(3) Uani 1 1 d . . . . .
C00E C 0.50181(15) 0.67870(11) 0.94215(10) 0.0193(3) Uani 1 1 d . . . . .
C00F C 0.19138(16) 0.92184(11) 1.10791(10) 0.0215(3) Uani 1 1 d . . . . .
C00G C 0.29896(15) 0.55733(10) 0.63996(9) 0.0181(3) Uani 1 1 d . . . . .
H00G H 0.235638 0.529095 0.671627 0.022 Uiso 1 1 calc R . . . .
C00H C 0.13011(15) 0.89623(10) 1.01285(9) 0.0178(3) Uani 1 1 d . . . . .
C00I C 0.64185(15) 0.52852(11) 0.87309(10) 0.0198(3) Uani 1 1 d . . . . .
C00J C 0.19394(15) 0.95055(10) 0.96337(10) 0.0195(3) Uani 1 1 d . . . . .
C00K C -0.05501(15) 0.78535(11) 0.86963(9) 0.0194(3) Uani 1 1 d . . . . .
C00L C -0.09130(17) 0.85986(11) 0.67968(10) 0.0236(3) Uani 1 1 d . . . . .
H00L H -0.104116 0.930076 0.714418 0.028 Uiso 1 1 calc R . . . .
C00M C 0.13946(16) 0.92004(11) 0.86296(10) 0.0206(3) Uani 1 1 d . . . . .
C00N C 0.44375(15) 0.67651(10) 0.84912(10) 0.0194(3) Uani 1 1 d . . . . .
C00O C 0.00818(15) 0.81498(11) 0.96876(9) 0.0192(3) Uani 1 1 d . . . . .
C00P C -0.02733(15) 0.79872(11) 0.72278(9) 0.0188(3) Uani 1 1 d . . . . .
C00Q C 0.44677(15) 0.60110(10) 0.68302(9) 0.0184(3) Uani 1 1 d . . . . .
C00R C 0.01625(15) 0.59178(11) 0.34569(9) 0.0199(3) Uani 1 1 d . . . . .
C00S C 0.64859(16) 0.60605(12) 1.04151(10) 0.0226(3) Uani 1 1 d . . . . .
C00T C -0.13640(18) 0.81547(12) 0.58383(10) 0.0258(3) Uani 1 1 d . . . . .
H00T H -0.181622 0.854869 0.551656 0.031 Uiso 1 1 calc R . . . .
C00U C 0.59171(15) 0.52721(11) 0.77959(10) 0.0204(3) Uani 1 1 d . . . . .
C00V C 0.33411(15) 0.59065(11) 0.51091(10) 0.0205(3) Uani 1 1 d . . . . .
H00V H 0.295842 0.586894 0.450322 0.025 Uiso 1 1 calc R . . . .
C00W C 0.54282(16) 0.64141(12) 0.63846(10) 0.0235(3) Uani 1 1 d . . . . .
H00W H 0.644782 0.672321 0.667174 0.028 Uiso 1 1 calc R . . . .
C00X C 0.73508(17) 0.45726(12) 0.88348(11) 0.0265(3) Uani 1 1 d . . . . .
H00X H 0.765255 0.406883 0.830482 0.032 Uiso 1 1 calc R . . . .
C00Y C 0.48436(16) 0.63493(12) 0.55011(11) 0.0248(3) Uani 1 1 d . . . . .
H00Y H 0.546937 0.660716 0.516498 0.030 Uiso 1 1 calc R . . . .
C00Z C -0.11462(16) 0.71327(11) 0.53590(10) 0.0212(3) Uani 1 1 d . . . . .
H00Z H -0.147078 0.683397 0.470511 0.025 Uiso 1 1 calc R . . . .
C010 C -0.05160(18) 0.76171(13) 1.01733(11) 0.0277(3) Uani 1 1 d . . . . .
H010 H -0.134234 0.707546 0.987255 0.033 Uiso 1 1 calc R . . . .
C011 C 0.31292(17) 1.02999(11) 1.00750(11) 0.0262(3) Uani 1 1 d . . . . .
H011 H 0.353495 1.067622 0.974306 0.031 Uiso 1 1 calc R . . . .
C012 C 0.31603(17) 1.00224(12) 1.15010(10) 0.0267(3) Uani 1 1 d . . . . .
H012 H 0.359783 1.019468 1.213153 0.032 Uiso 1 1 calc R . . . .
C013 C 0.00869(19) 0.78681(13) 1.11130(11) 0.0311(3) Uani 1 1 d . . . . .
H013 H -0.033756 0.749785 1.144436 0.037 Uiso 1 1 calc R . . . .
C014 C 0.74376(17) 0.53115(13) 1.04968(11) 0.0272(3) Uani 1 1 d . . . . .
H014 H 0.778775 0.531081 1.109370 0.033 Uiso 1 1 calc R . . . .
C015 C 0.46411(17) 0.75413(12) 1.01984(11) 0.0259(3) Uani 1 1 d . . . . .
H015 H 0.401096 0.804259 1.013000 0.031 Uiso 1 1 calc R . . . .
C016 C 0.12818(18) 0.86430(12) 1.15518(10) 0.0272(3) Uani 1 1 d . . . . .
H016 H 0.169263 0.879659 1.218331 0.033 Uiso 1 1 calc R . . . .
C017 C 0.37432(18) 1.05544(12) 1.10132(11) 0.0304(3) Uani 1 1 d . . . . .
H017 H 0.456711 1.109856 1.131071 0.036 Uiso 1 1 calc R . . . .
C018 C 0.78593(18) 0.45894(13) 0.97284(12) 0.0300(3) Uani 1 1 d . . . . .
H018 H 0.850130 0.409391 0.979678 0.036 Uiso 1 1 calc R . . . .
C019 C 0.60736(18) 0.68460(13) 1.11955(10) 0.0285(3) Uani 1 1 d . . . . .
H019 H 0.641997 0.686882 1.180111 0.034 Uiso 1 1 calc R . . . .
C01A C 0.3175(2) 0.08132(14) 0.62785(11) 0.0340(4) Uani 1 1 d . . . . .
C01B C 0.51812(19) 0.75751(13) 1.10910(11) 0.0308(3) Uani 1 1 d . . . . .
H01B H 0.492747 0.810406 1.162296 0.037 Uiso 1 1 calc R . . . .
C01C C 0.4177(2) 0.00585(14) 0.62023(11) 0.0375(4) Uani 1 1 d . . . . .
C01D C 0.3760(3) 0.17865(15) 0.63355(12) 0.0419(4) Uani 1 1 d . . . . .
H01D H 0.308376 0.229932 0.638147 0.050 Uiso 1 1 calc R . . . .
C01E C 0.5712(3) 0.03135(19) 0.61789(13) 0.0506(5) Uani 1 1 d . . . . .
H01E H 0.639563 -0.019803 0.611571 0.061 Uiso 1 1 calc R . . . .
C01F C 0.5301(3) 0.20310(17) 0.63271(13) 0.0535(6) Uani 1 1 d . . . . .
H01F H 0.567932 0.270632 0.637801 0.064 Uiso 1 1 calc R . . . .
C01G C 0.6274(3) 0.1288(2) 0.62447(14) 0.0573(6) Uani 1 1 d . . . . .
H01G H 0.733304 0.144347 0.623285 0.069 Uiso 1 1 calc R . . . .
C01H C 0.3601(4) -0.10001(17) 0.61453(16) 0.0639(7) Uani 1 1 d . . . . .
H01A H 0.318254 -0.093671 0.671036 0.096 Uiso 1 1 calc GR . . . .
H01C H 0.445070 -0.142641 0.608548 0.096 Uiso 1 1 calc GR . . . .
H01H H 0.279220 -0.133014 0.560257 0.096 Uiso 1 1 calc GR . . . .
C01I C 0.1502(3) 0.0587(2) 0.63095(17) 0.0564(6) Uani 1 1 d . . . . .
H01I H 0.104546 -0.002938 0.576071 0.085 Uiso 1 1 calc GR . . . .
H01J H 0.097158 0.118402 0.631550 0.085 Uiso 1 1 calc GR . . . .
H01K H 0.139633 0.045814 0.687271 0.085 Uiso 1 1 calc GR . . . .


_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
Ni01 N007 2.1502(11) 2_566 ?
Ni01 N007 2.1502(11) . ?
Ni01 N008 2.0423(11) 2_566 ?
Ni01 N008 2.0422(11) . ?
Ni01 N00B 2.1600(11) . ?
Ni01 N00B 2.1600(11) 2_566 ?
S002 C00R 1.6251(14) . ?
O003 C00K 1.2171(17) . ?
O004 C00N 1.2193(18) . ?
O005 C00M 1.2114(18) . ?
O006 C00U 1.2113(18) . ?
N007 C00C 1.3420(17) . ?
N007 C00Z 1.3398(18) . ?
N008 C00R 1.1617(19) . ?
N009 C00N 1.3992(17) . ?
N009 C00Q 1.4385(17) . ?
N009 C00U 1.4087(18) . ?
N00A C00K 1.4047(17) . ?
N00A C00M 1.4136(17) . ?
N00A C00P 1.4390(17) . ?
N00B C00G 1.3429(17) . ?
N00B C00V 1.3437(18) . ?
C00C H00C 0.9500 . ?
C00C C00P 1.3851(19) . ?
C00D C00E 1.415(2) . ?
C00D C00I 1.4153(19) . ?
C00D C00S 1.4198(19) . ?
C00E C00N 1.4752(19) . ?
C00E C015 1.378(2) . ?
C00F C00H 1.4228(19) . ?
C00F C012 1.418(2) . ?
C00F C016 1.413(2) . ?
C00G H00G 0.9500 . ?
C00G C00Q 1.3787(18) . ?
C00H C00J 1.411(2) . ?
C00H C00O 1.4117(19) . ?
C00I C00U 1.4729(19) . ?
C00I C00X 1.374(2) . ?
C00J C00M 1.4775(19) . ?
C00J C011 1.381(2) . ?
C00K C00O 1.4761(18) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.379(2) . ?
C00L C00T 1.390(2) . ?
C00O C010 1.373(2) . ?
C00Q C00W 1.381(2) . ?
C00S C014 1.415(2) . ?
C00S C019 1.414(2) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.382(2) . ?
C00V H00V 0.9500 . ?
C00V C00Y 1.388(2) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.386(2) . ?
C00X H00X 0.9500 . ?
C00X C018 1.410(2) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C013 1.406(2) . ?
C011 H011 0.9500 . ?
C011 C017 1.406(2) . ?
C012 H012 0.9500 . ?
C012 C017 1.370(2) . ?
C013 H013 0.9500 . ?
C013 C016 1.368(2) . ?
C014 H014 0.9500 . ?
C014 C018 1.366(2) . ?
C015 H015 0.9500 . ?
C015 C01B 1.406(2) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01B 1.371(2) . ?
C01A C01C 1.400(2) . ?
C01A C01D 1.388(3) . ?
C01A C01I 1.502(3) . ?
C01B H01B 0.9500 . ?
C01C C01E 1.387(3) . ?
C01C C01H 1.497(3) . ?
C01D H01D 0.9500 . ?
C01D C01F 1.384(3) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.379(4) . ?
C01F H01F 0.9500 . ?
C01F C01G 1.369(4) . ?
C01G H01G 0.9500 . ?
C01H H01A 0.9800 . ?
C01H H01C 0.9800 . ?
C01H H01H 0.9800 . ?
C01I H01I 0.9800 . ?
C01I H01J 0.9800 . ?
C01I H01K 0.9800 . ?

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
N007 Ni01 N007 180.0 . 2_566 ?
N007 Ni01 N00B 88.46(4) 2_566 2_566 ?
N007 Ni01 N00B 88.46(4) . . ?
N007 Ni01 N00B 91.54(4) 2_566 . ?
N007 Ni01 N00B 91.55(4) . 2_566 ?
N008 Ni01 N007 90.54(4) . 2_566 ?
N008 Ni01 N007 89.46(4) . . ?
N008 Ni01 N007 90.54(4) 2_566 . ?
N008 Ni01 N007 89.46(4) 2_566 2_566 ?
N008 Ni01 N008 180.0 . 2_566 ?
N008 Ni01 N00B 89.46(4) 2_566 2_566 ?
N008 Ni01 N00B 90.54(4) 2_566 . ?
N008 Ni01 N00B 89.46(4) . . ?
N008 Ni01 N00B 90.54(4) . 2_566 ?
N00B Ni01 N00B 180.0 2_566 . ?
C00C N007 Ni01 119.96(9) . . ?
C00Z N007 Ni01 122.22(9) . . ?
C00Z N007 C00C 117.69(12) . . ?
C00R N008 Ni01 157.82(11) . . ?
C00N N009 C00Q 117.58(11) . . ?
C00N N009 C00U 126.04(12) . . ?
C00U N009 C00Q 116.36(11) . . ?
C00K N00A C00M 125.27(11) . . ?
C00K N00A C00P 116.89(11) . . ?
C00M N00A C00P 117.80(11) . . ?
C00G N00B Ni01 120.34(9) . . ?
C00G N00B C00V 117.29(11) . . ?
C00V N00B Ni01 122.13(9) . . ?
N007 C00C H00C 118.8 . . ?
N007 C00C C00P 122.48(13) . . ?
C00P C00C H00C 118.8 . . ?
C00E C00D C00I 121.22(13) . . ?
C00E C00D C00S 119.34(13) . . ?
C00I C00D C00S 119.42(13) . . ?
C00D C00E C00N 120.13(12) . . ?
C015 C00E C00D 120.22(13) . . ?
C015 C00E C00N 119.65(13) . . ?
C012 C00F C00H 118.30(13) . . ?
C016 C00F C00H 118.62(13) . . ?
C016 C00F C012 123.06(14) . . ?
N00B C00G H00G 118.6 . . ?
N00B C00G C00Q 122.87(12) . . ?
C00Q C00G H00G 118.6 . . ?
C00J C00H C00F 119.74(12) . . ?
C00J C00H C00O 120.88(13) . . ?
C00O C00H C00F 119.36(13) . . ?
C00D C00I C00U 119.99(12) . . ?
C00X C00I C00D 120.52(13) . . ?
C00X C00I C00U 119.48(13) . . ?
C00H C00J C00M 120.51(12) . . ?
C011 C00J C00H 120.22(13) . . ?
C011 C00J C00M 119.21(13) . . ?
O003 C00K N00A 120.11(12) . . ?
O003 C00K C00O 123.41(13) . . ?
N00A C00K C00O 116.48(12) . . ?
C00P C00L H00L 121.1 . . ?
C00P C00L C00T 117.88(13) . . ?
C00T C00L H00L 121.1 . . ?
O005 C00M N00A 120.14(13) . . ?
O005 C00M C00J 123.66(13) . . ?
N00A C00M C00J 116.19(12) . . ?
O004 C00N N009 120.11(13) . . ?
O004 C00N C00E 123.71(13) . . ?
N009 C00N C00E 116.17(12) . . ?
C00H C00O C00K 120.39(12) . . ?
C010 C00O C00H 120.34(13) . . ?
C010 C00O C00K 119.26(13) . . ?
C00C C00P N00A 118.21(12) . . ?
C00L C00P N00A 122.05(12) . . ?
C00L C00P C00C 119.75(13) . . ?
C00G C00Q N009 118.09(12) . . ?
C00G C00Q C00W 120.14(13) . . ?
C00W C00Q N009 121.77(12) . . ?
N008 C00R S002 176.78(12) . . ?
C014 C00S C00D 118.60(13) . . ?
C019 C00S C00D 118.78(13) . . ?
C019 C00S C014 122.60(14) . . ?
C00L C00T H00T 120.4 . . ?
C00Z C00T C00L 119.17(13) . . ?
C00Z C00T H00T 120.4 . . ?
O006 C00U N009 119.45(13) . . ?
O006 C00U C00I 124.25(13) . . ?
N009 C00U C00I 116.29(12) . . ?
N00B C00V H00V 118.7 . . ?
N00B C00V C00Y 122.64(13) . . ?
C00Y C00V H00V 118.7 . . ?
C00Q C00W H00W 121.4 . . ?
C00Q C00W C00Y 117.26(13) . . ?
C00Y C00W H00W 121.4 . . ?
C00I C00X H00X 120.0 . . ?
C00I C00X C018 119.96(14) . . ?
C018 C00X H00X 120.0 . . ?
C00V C00Y H00Y 120.1 . . ?
C00W C00Y C00V 119.78(13) . . ?
C00W C00Y H00Y 120.1 . . ?
N007 C00Z C00T 123.01(13) . . ?
N007 C00Z H00Z 118.5 . . ?
C00T C00Z H00Z 118.5 . . ?
C00O C010 H010 119.8 . . ?
C00O C010 C013 120.45(14) . . ?
C013 C010 H010 119.8 . . ?
C00J C011 H011 119.8 . . ?
C00J C011 C017 120.30(14) . . ?
C017 C011 H011 119.8 . . ?
C00F C012 H012 119.5 . . ?
C017 C012 C00F 121.02(14) . . ?
C017 C012 H012 119.5 . . ?
C010 C013 H013 119.9 . . ?
C016 C013 C010 120.28(14) . . ?
C016 C013 H013 119.9 . . ?
C00S C014 H014 119.6 . . ?
C018 C014 C00S 120.86(14) . . ?
C018 C014 H014 119.6 . . ?
C00E C015 H015 119.7 . . ?
C00E C015 C01B 120.54(14) . . ?
C01B C015 H015 119.7 . . ?
C00F C016 H016 119.5 . . ?
C013 C016 C00F 120.94(14) . . ?
C013 C016 H016 119.5 . . ?
C011 C017 H017 119.8 . . ?
C012 C017 C011 120.38(14) . . ?
C012 C017 H017 119.8 . . ?
C00X C018 H018 119.7 . . ?
C014 C018 C00X 120.63(14) . . ?
C014 C018 H018 119.7 . . ?
C00S C019 H019 119.5 . . ?
C01B C019 C00S 120.98(14) . . ?
C01B C019 H019 119.5 . . ?
C01C C01A C01I 121.11(18) . . ?
C01D C01A C01C 118.73(18) . . ?
C01D C01A C01I 120.15(18) . . ?
C015 C01B H01B 119.9 . . ?
C019 C01B C015 120.13(14) . . ?
C019 C01B H01B 119.9 . . ?
C01A C01C C01H 120.6(2) . . ?
C01E C01C C01A 118.51(18) . . ?
C01E C01C C01H 120.9(2) . . ?
C01A C01D H01D 119.1 . . ?
C01F C01D C01A 121.85(19) . . ?
C01F C01D H01D 119.1 . . ?
C01C C01E H01E 119.1 . . ?
C01G C01E C01C 121.9(2) . . ?
C01G C01E H01E 119.1 . . ?
C01D C01F H01F 120.4 . . ?
C01G C01F C01D 119.2(2) . . ?
C01G C01F H01F 120.4 . . ?
C01E C01G H01G 120.1 . . ?
C01F C01G C01E 119.8(2) . . ?
C01F C01G H01G 120.1 . . ?
C01C C01H H01A 109.5 . . ?
C01C C01H H01C 109.5 . . ?
C01C C01H H01H 109.5 . . ?
H01A C01H H01C 109.5 . . ?
H01A C01H H01H 109.5 . . ?
H01C C01H H01H 109.5 . . ?
C01A C01I H01I 109.5 . . ?
C01A C01I H01J 109.5 . . ?
C01A C01I H01K 109.5 . . ?
H01I C01I H01J 109.5 . . ?
H01I C01I H01K 109.5 . . ?
H01J C01I H01K 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_samm-5-co-ncsnbdisordered
_database_code_depnum_ccdc_archive 'CCDC 1995791'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-06-30
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.19 svn.r9b09db45 for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H40 Co N10 O8 S2, 2(C6 H5 N O2)'
_chemical_formula_sum            'C82 H50 Co N12 O12 S2'
_chemical_formula_weight         1518.39
_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.4952(6)
_cell_length_b                   24.9826(14)
_cell_length_c                   10.2664(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.9370(10)
_cell_angle_gamma                90
_cell_volume                     3408.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27811
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.056
_diffrn_reflns_theta_min         3.065
_diffrn_ambient_temperature      101.81
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.994
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4496
_reflns_number_total             5078
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5078
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.033
_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)+(0.0382P)²+3.9501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C2, C9, C3, C8, C6, C7, N1, O, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: O1(0.5) O(0.5) C6(0.5) C7(0.5) H7(0.5) C2(0.5) H2(0.5) C9(0.5)
 H9(0.5) C3(0.5) H3(0.5) C8(0.5) H8(0.5) N1(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C7(H7), C2(H2), C9(H9), C3(H3),
  C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co01 Co 1.000000 0.500000 1.000000 0.01024(7) Uani 1 4 d S T P . .
S002 S 1.15310(4) 0.500000 1.54472(5) 0.02855(11) Uani 1 2 d S T P . .
O003 O 1.17012(8) 0.74338(4) 1.08972(10) 0.0292(2) Uani 1 1 d . . . . .
N004 N 1.08906(10) 0.500000 1.23569(15) 0.0158(2) Uani 1 2 d S T P . .
O005 O 1.34352(8) 0.59922(4) 1.37523(11) 0.0299(2) Uani 1 1 d . . . . .
N006 N 1.09348(7) 0.56299(4) 0.98577(10) 0.01524(18) Uani 1 1 d . . . . .
N007 N 1.25765(8) 0.67151(4) 1.23230(11) 0.0190(2) Uani 1 1 d . . . . .
C008 C 1.11770(12) 0.500000 1.36540(18) 0.0152(3) Uani 1 2 d S T P . .
C009 C 1.14544(8) 0.59620(4) 1.10362(12) 0.0160(2) Uani 1 1 d . . . . .
H009 H 1.141717 0.591210 1.192337 0.019 Uiso 1 1 calc R U . . .
C00A C 1.20436(9) 0.63752(5) 1.10130(12) 0.0186(2) Uani 1 1 d . . . . .
C00B C 1.10004(10) 0.57078(5) 0.86155(13) 0.0220(2) Uani 1 1 d . . . . .
H00B H 1.063887 0.547510 0.777233 0.026 Uiso 1 1 calc R U . . .
C00D C 1.28733(10) 0.76045(5) 1.34906(13) 0.0217(2) Uani 1 1 d . . . . .
C00E C 1.36401(10) 0.73828(6) 1.48746(13) 0.0236(3) Uani 1 1 d . . . . .
C00F C 1.38609(10) 0.68318(6) 1.50167(13) 0.0246(3) Uani 1 1 d . . . . .
C00G C 1.41680(11) 0.77254(6) 1.61577(14) 0.0305(3) Uani 1 1 d . . . . .
C00H C 1.33026(9) 0.64701(5) 1.37023(13) 0.0219(2) Uani 1 1 d . . . . .
C00I C 1.21089(11) 0.64557(6) 0.97324(14) 0.0281(3) Uani 1 1 d . . . . .
H00I H 1.250761 0.673632 0.969010 0.034 Uiso 1 1 calc R U . . .
C00J C 1.23320(9) 0.72615(5) 1.21319(13) 0.0206(2) Uani 1 1 d . . . . .
C00K C 1.15720(11) 0.61126(6) 0.85135(15) 0.0311(3) Uani 1 1 d . . . . .
H00K H 1.159657 0.615517 0.761358 0.037 Uiso 1 1 calc R U . . .
C00L C 1.45805(11) 0.66193(7) 1.63934(15) 0.0331(3) Uani 1 1 d . . . . .
H00L H 1.472176 0.624657 1.648707 0.040 Uiso 1 1 calc R U . . .
C00M C 1.26138(11) 0.81355(5) 1.33959(15) 0.0261(3) Uani 1 1 d . . . . .
H00M H 1.207758 0.827464 1.247024 0.031 Uiso 1 1 calc R U . . .
C00N C 1.39060(12) 0.82735(7) 1.60018(16) 0.0360(4) Uani 1 1 d . . . . .
H00N H 1.427021 0.850675 1.684286 0.043 Uiso 1 1 calc R U . . .
C00P C 1.31403(13) 0.84750(6) 1.46673(17) 0.0332(3) Uani 1 1 d . . . . .
H00P H 1.296264 0.884236 1.459508 0.040 Uiso 1 1 calc R U . . .
C00Q C 1.51058(12) 0.69600(8) 1.76631(15) 0.0411(4) Uani 1 1 d . . . . .
H00Q H 1.560144 0.681382 1.861160 0.049 Uiso 1 1 calc R U . . .
C00R C 1.49111(12) 0.74970(8) 1.75468(15) 0.0397(4) Uani 1 1 d . . . . .
H00R H 1.528037 0.771963 1.841136 0.048 Uiso 1 1 calc R U . . .
O1 O 1.4095(2) 0.60206(11) 0.8917(3) 0.0498(6) Uani 0.5 1 d . . P A -1
O O 1.5729(2) 0.59752(11) 1.0170(4) 0.0492(6) Uani 0.5 1 d . . P A -1
C6 C 1.4864(2) 0.54916(10) 1.1067(3) 0.0237(4) Uani 0.5 1 d . . P A -1
C7 C 1.5751(2) 0.52997(10) 1.2260(3) 0.0282(5) Uani 0.5 1 d . . P A -1
H7 H 1.637709 0.539259 1.235998 0.034 Uiso 0.5 1 calc R U P A -1
C2 C 1.5715(2) 0.4967(11) 1.3316(3) 0.0360(19) Uani 0.5 1 d . . P A -1
H2 H 1.631983 0.482564 1.413865 0.043 Uiso 0.5 1 calc R U P A -1
C9 C 1.4808(3) 0.48429(11) 1.3172(4) 0.0385(6) Uani 0.5 1 d . . P A -1
H9 H 1.479758 0.463165 1.393355 0.046 Uiso 0.5 1 calc R U P A -1
C3 C 1.3927(3) 0.5014(9) 1.1974(4) 0.0460(9) Uani 0.5 1 d . . P A -1
H3 H 1.330591 0.490232 1.186014 0.055 Uiso 0.5 1 calc R U P A -1
C8 C 1.3939(2) 0.53634(12) 1.0880(4) 0.0356(6) Uani 0.5 1 d . . P A -1
H8 H 1.333349 0.550235 1.005374 0.043 Uiso 0.5 1 calc R U P A -1
N1 N 1.4898(5) 0.58544(8) 0.9981(12) 0.0315(7) Uani 0.5 1 d . . P A -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
Co01 N004 2.0799(14) 5_767 y
Co01 N004 2.0799(14) . y
Co01 N006 2.1939(9) 2_757 y
Co01 N006 2.1939(9) 6_565 y
Co01 N006 2.1939(9) . y
Co01 N006 2.1939(9) 5_767 y
S002 C008 1.6284(16) . ?
O003 C00J 1.2139(15) . ?
N004 C008 1.167(2) . ?
O005 C00H 1.2082(17) . ?
N006 C009 1.3413(14) . ?
N006 C00B 1.3445(14) . ?
N007 C00A 1.4388(14) . ?
N007 C00H 1.4169(15) . ?
N007 C00J 1.4033(16) . ?
C009 H009 0.9500 . ?
C009 C00A 1.3862(15) . ?
C00A C00I 1.3842(16) . ?
C00B H00B 0.9500 . ?
C00B C00K 1.3832(17) . ?
C00D C00E 1.4147(18) . ?
C00D C00J 1.4766(16) . ?
C00D C00M 1.3751(19) . ?
C00E C00F 1.408(2) . ?
C00E C00G 1.4244(17) . ?
C00F C00H 1.4784(17) . ?
C00F C00L 1.3793(18) . ?
C00G C00N 1.414(2) . ?
C00G C00R 1.413(2) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.3866(17) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.413(2) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.4121(18) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.366(2) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.367(3) . ?
C00R H00R 0.9500 . ?
O1 N1 1.231(9) . ?
O N1 1.236(7) . ?
C6 C7 1.374(4) . ?
C6 C8 1.381(4) . ?
C6 N1 1.459(9) . ?
C7 H7 0.9500 . ?
C7 C2 1.390(17) . ?
C2 H2 0.9500 . ?
C2 C9 1.371(8) . ?
C9 H9 0.9500 . ?
C9 C3 1.354(7) . ?
C3 H3 0.9500 . ?
C3 C8 1.431(14) . ?
C8 H8 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
N004 Co01 N004 180.0 5_767 . y
N004 Co01 N006 90.66(4) . 6_565 y
N004 Co01 N006 89.34(4) . 2_757 y
N004 Co01 N006 90.66(4) 5_767 5_767 y
N004 Co01 N006 90.66(4) 5_767 2_757 y
N004 Co01 N006 89.34(4) . 5_767 y
N004 Co01 N006 89.34(4) 5_767 . y
N004 Co01 N006 89.34(4) 5_767 6_565 y
N004 Co01 N006 90.66(4) . . y
N006 Co01 N006 180.0 6_565 2_757 y
N006 Co01 N006 91.65(5) 5_767 2_757 y
N006 Co01 N006 88.35(5) 2_757 . y
N006 Co01 N006 88.35(5) 5_767 6_565 y
N006 Co01 N006 180.0 5_767 . y
N006 Co01 N006 91.65(5) 6_565 . y
C008 N004 Co01 164.34(13) . . ?
C009 N006 Co01 119.63(7) . . ?
C009 N006 C00B 117.58(10) . . ?
C00B N006 Co01 122.78(8) . . ?
C00H N007 C00A 117.29(10) . . ?
C00J N007 C00A 117.36(10) . . ?
C00J N007 C00H 125.35(10) . . ?
N004 C008 S002 177.77(15) . . ?
N006 C009 H009 118.6 . . ?
N006 C009 C00A 122.71(10) . . ?
C00A C009 H009 118.6 . . ?
C009 C00A N007 119.34(10) . . ?
C00I C00A N007 120.99(10) . . ?
C00I C00A C009 119.67(10) . . ?
N006 C00B H00B 118.6 . . ?
N006 C00B C00K 122.77(11) . . ?
C00K C00B H00B 118.6 . . ?
C00E C00D C00J 119.84(12) . . ?
C00M C00D C00E 120.84(11) . . ?
C00M C00D C00J 119.31(12) . . ?
C00D C00E C00G 118.70(13) . . ?
C00F C00E C00D 121.38(11) . . ?
C00F C00E C00G 119.88(12) . . ?
C00E C00F C00H 120.40(11) . . ?
C00L C00F C00E 120.53(12) . . ?
C00L C00F C00H 119.04(13) . . ?
C00N C00G C00E 118.84(13) . . ?
C00R C00G C00E 118.25(15) . . ?
C00R C00G C00N 122.89(13) . . ?
O005 C00H N007 119.98(11) . . ?
O005 C00H C00F 123.94(12) . . ?
N007 C00H C00F 116.08(11) . . ?
C00A C00I H00I 121.2 . . ?
C00A C00I C00K 117.66(11) . . ?
C00K C00I H00I 121.2 . . ?
O003 C00J N007 120.36(11) . . ?
O003 C00J C00D 122.83(12) . . ?
N007 C00J C00D 116.80(10) . . ?
C00B C00K C00I 119.61(11) . . ?
C00B C00K H00K 120.2 . . ?
C00I C00K H00K 120.2 . . ?
C00F C00L H00L 120.3 . . ?
C00F C00L C00Q 119.50(16) . . ?
C00Q C00L H00L 120.3 . . ?
C00D C00M H00M 119.8 . . ?
C00D C00M C00P 120.34(14) . . ?
C00P C00M H00M 119.8 . . ?
C00G C00N H00N 119.3 . . ?
C00P C00N C00G 121.41(12) . . ?
C00P C00N H00N 119.3 . . ?
C00M C00P H00P 120.1 . . ?
C00N C00P C00M 119.79(15) . . ?
C00N C00P H00P 120.1 . . ?
C00L C00Q H00Q 119.5 . . ?
C00R C00Q C00L 120.95(14) . . ?
C00R C00Q H00Q 119.5 . . ?
C00G C00R H00R 119.6 . . ?
C00Q C00R C00G 120.89(13) . . ?
C00Q C00R H00R 119.6 . . ?
C7 C6 C8 122.3(3) . . ?
C7 C6 N1 119.0(4) . . ?
C8 C6 N1 118.7(4) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C2 118.7(3) . . ?
C2 C7 H7 120.6 . . ?
C7 C2 H2 120.0 . . ?
C9 C2 C7 120.1(8) . . ?
C9 C2 H2 120.0 . . ?
C2 C9 H9 119.2 . . ?
C3 C9 C2 121.7(8) . . ?
C3 C9 H9 119.2 . . ?
C9 C3 H3 120.3 . . ?
C9 C3 C8 119.5(6) . . ?
C8 C3 H3 120.3 . . ?
C6 C8 C3 117.6(3) . . ?
C6 C8 H8 121.2 . . ?
C3 C8 H8 121.2 . . ?
O1 N1 O 123.5(7) . . ?
O1 N1 C6 118.1(5) . . ?
O N1 C6 118.4(6) . . ?

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
Co01 N006 C009 C00A -178.68(9) . . . . ?
Co01 N006 C00B C00K 178.50(11) . . . . ?
N006 C009 C00A N007 179.86(11) . . . . ?
N006 C009 C00A C00I 0.03(19) . . . . ?
N006 C00B C00K C00I 0.2(2) . . . . ?
N007 C00A C00I C00K -179.85(13) . . . . ?
C009 N006 C00B C00K -0.24(19) . . . . ?
C009 C00A C00I C00K 0.0(2) . . . . ?
C00A N007 C00H O005 -1.80(17) . . . . ?
C00A N007 C00H C00F 178.12(10) . . . . ?
C00A N007 C00J O003 -0.76(17) . . . . ?
C00A N007 C00J C00D 179.09(10) . . . . ?
C00A C00I C00K C00B -0.1(2) . . . . ?
C00B N006 C009 C00A 0.10(17) . . . . ?
C00D C00E C00F C00H 1.05(18) . . . . ?
C00D C00E C00F C00L -177.09(12) . . . . ?
C00D C00E C00G C00N 0.06(18) . . . . ?
C00D C00E C00G C00R 178.08(12) . . . . ?
C00D C00M C00P C00N -0.5(2) . . . . ?
C00E C00D C00J O003 -176.41(12) . . . . ?
C00E C00D C00J N007 3.75(17) . . . . ?
C00E C00D C00M C00P 2.74(19) . . . . ?
C00E C00F C00H O005 -178.11(13) . . . . ?
C00E C00F C00H N007 1.97(17) . . . . ?
C00E C00F C00L C00Q -0.7(2) . . . . ?
C00E C00G C00N C00P 2.1(2) . . . . ?
C00E C00G C00R C00Q -1.1(2) . . . . ?
C00F C00E C00G C00N -177.58(12) . . . . ?
C00F C00E C00G C00R 0.43(19) . . . . ?
C00F C00L C00Q C00R 0.0(2) . . . . ?
C00G C00E C00F C00H 178.63(11) . . . . ?
C00G C00E C00F C00L 0.49(19) . . . . ?
C00G C00N C00P C00M -1.9(2) . . . . ?
C00H N007 C00A C009 61.32(15) . . . . ?
C00H N007 C00A C00I -118.86(14) . . . . ?
C00H N007 C00J O003 179.51(12) . . . . ?
C00H N007 C00J C00D -0.64(17) . . . . ?
C00H C00F C00L C00Q -178.89(12) . . . . ?
C00J N007 C00A C009 -118.44(12) . . . . ?
C00J N007 C00A C00I 61.39(17) . . . . ?
C00J N007 C00H O005 177.93(12) . . . . ?
C00J N007 C00H C00F -2.15(17) . . . . ?
C00J C00D C00E C00F -3.99(18) . . . . ?
C00J C00D C00E C00G 178.41(11) . . . . ?
C00J C00D C00M C00P -178.13(11) . . . . ?
C00L C00F C00H O005 0.1(2) . . . . ?
C00L C00F C00H N007 -179.86(12) . . . . ?
C00L C00Q C00R C00G 0.9(2) . . . . ?
C00M C00D C00E C00F 175.14(12) . . . . ?
C00M C00D C00E C00G -2.47(18) . . . . ?
C00M C00D C00J O003 4.45(19) . . . . ?
C00M C00D C00J N007 -175.40(11) . . . . ?
C00N C00G C00R C00Q 176.78(14) . . . . ?
C00R C00G C00N C00P -175.79(13) . . . . ?
C6 C7 C2 C9 -1(2) . . . . ?
C7 C6 C8 C3 -0.6(9) . . . . ?
C7 C6 N1 O1 179.7(4) . . . . ?
C7 C6 N1 O 0.3(7) . . . . ?
C7 C2 C9 C3 4(2) . . . . ?
C2 C9 C3 C8 -4(2) . . . . ?
C9 C3 C8 C6 2.9(17) . . . . ?
C8 C6 C7 C2 -0.3(12) . . . . ?
C8 C6 N1 O1 -1.8(7) . . . . ?
C8 C6 N1 O 178.7(4) . . . . ?
N1 C6 C7 C2 178.1(11) . . . . ?
N1 C6 C8 C3 -179.0(9) . . . . ?

_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_SAMM-5-Co-NCSafterheat
_database_code_depnum_ccdc_archive 'CCDC 1995794'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H40 Co N10 O8 S2'
_chemical_formula_sum            'C70 H40 Co N10 O8 S2'
_chemical_formula_weight         1272.17
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.5777(7)
_cell_length_b                   23.580(2)
_cell_length_c                   15.5948(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.786(3)
_cell_angle_gamma                90
_cell_volume                     2753.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.242
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44387
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         2.643
_diffrn_ambient_temperature      101.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_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           30.0
_diffrn_source_power             1.5
_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                4247
_reflns_number_total             5034
_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  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.361
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00E(H00E), C00I(H00I), C00J(H00J), C00M(H00M),
 C00O(H00O), C00R(H00R), C00U(H00U), C00V(H00V), C00W(H00W), C00Z(H00Z),
 C011(H011), C013(H013), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A)
;
_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
Co01 Co 0.5000 0.5000 0.5000 0.01288(19) Uani 1 2 d S . P . .
S002 S 0.03336(10) 0.50740(3) 0.25245(5) 0.0219(2) Uani 1 1 d . . . . .
O003 O 0.4776(3) 0.27953(9) 0.74105(13) 0.0229(5) Uani 1 1 d . . . . .
O004 O 0.2012(3) 0.68876(9) 0.37887(13) 0.0211(5) Uani 1 1 d . . . . .
O005 O 0.3979(3) 0.76958(9) 0.64205(13) 0.0233(5) Uani 1 1 d . . . . .
O006 O 0.4649(3) 0.45945(8) 0.84658(13) 0.0235(5) Uani 1 1 d . . . . .
N007 N 0.3713(3) 0.44242(9) 0.58350(14) 0.0138(5) Uani 1 1 d . . . . .
N008 N 0.3662(3) 0.57519(10) 0.55434(15) 0.0156(5) Uani 1 1 d . . . . .
N009 N 0.4705(3) 0.36919(10) 0.79446(14) 0.0154(5) Uani 1 1 d . . . . .
N00A N 0.2848(3) 0.49243(10) 0.40208(17) 0.0176(5) Uani 1 1 d . . . . .
N00B N 0.2926(3) 0.72899(10) 0.51206(15) 0.0160(5) Uani 1 1 d . . . . .
C00C C 0.3710(4) 0.62753(11) 0.52077(17) 0.0152(6) Uani 1 1 d . . . . .
H00C H 0.4332 0.6330 0.4729 0.018 Uiso 1 1 calc R U . . .
C00D C 0.1283(4) 0.84866(12) 0.25825(19) 0.0200(6) Uani 1 1 d . . . . .
H00D H 0.0810 0.8523 0.1985 0.024 Uiso 1 1 calc R U . . .
C00E C 0.2010(4) 0.42654(12) 0.55947(18) 0.0162(6) Uani 1 1 d . . . . .
H00E H 0.1392 0.4405 0.5061 0.019 Uiso 1 1 calc R U . . .
C00F C 0.5192(4) 0.31171(12) 0.80178(18) 0.0159(6) Uani 1 1 d . . . . .
C00G C 0.3716(4) 0.38756(12) 0.71269(17) 0.0151(6) Uani 1 1 d . . . . .
C00H C 0.2662(4) 0.83721(11) 0.43387(17) 0.0139(6) Uani 1 1 d . . . . .
C00I C 0.4551(4) 0.42252(11) 0.65996(17) 0.0155(6) Uani 1 1 d . . . . .
H00I H 0.5761 0.4329 0.6784 0.019 Uiso 1 1 calc R U . . .
C00J C 0.1973(4) 0.37068(12) 0.68631(18) 0.0189(6) Uani 1 1 d . . . . .
H00J H 0.1389 0.3459 0.7209 0.023 Uiso 1 1 calc R U . . .
C00K C 0.2486(4) 0.89199(12) 0.39479(19) 0.0164(6) Uani 1 1 d . . . . .
C00L C 0.2889(4) 0.67421(12) 0.55290(18) 0.0158(6) Uani 1 1 d . . . . .
C00M C 0.2773(4) 0.56864(13) 0.62154(18) 0.0197(6) Uani 1 1 d . . . . .
H00M H 0.2722 0.5319 0.6461 0.024 Uiso 1 1 calc R U . . .
C00N C 0.3354(4) 0.83221(12) 0.52286(18) 0.0164(6) Uani 1 1 d . . . . .
C00O C 0.1106(4) 0.39106(12) 0.60791(19) 0.0193(6) Uani 1 1 d . . . . .
H00O H -0.0098 0.3807 0.5877 0.023 Uiso 1 1 calc R U . . .
C00P C 0.5089(4) 0.41023(11) 0.86104(17) 0.0161(6) Uani 1 1 d . . . . .
C00Q C 0.5985(4) 0.38936(12) 0.94569(18) 0.0175(6) Uani 1 1 d . . . . .
C00R C 0.1470(4) 0.79443(13) 0.29550(18) 0.0194(6) Uani 1 1 d . . . . .
H00R H 0.1131 0.7618 0.2612 0.023 Uiso 1 1 calc R U . . .
C00S C 0.6170(4) 0.29326(12) 0.88602(17) 0.0162(6) Uani 1 1 d . . . . .
C00T C 0.2151(4) 0.78879(12) 0.38263(18) 0.0167(6) Uani 1 1 d . . . . .
C00U C 0.1995(4) 0.66678(12) 0.62306(18) 0.0187(6) Uani 1 1 d . . . . .
H00U H 0.1446 0.6979 0.6474 0.022 Uiso 1 1 calc R U . . .
C00V C 0.3746(4) 0.93376(12) 0.53275(19) 0.0207(6) Uani 1 1 d . . . . .
H00V H 0.4127 0.9663 0.5666 0.025 Uiso 1 1 calc R U . . .
C00W C 0.1925(4) 0.61281(13) 0.65672(19) 0.0203(6) Uani 1 1 d . . . . .
H00W H 0.1295 0.6061 0.7039 0.024 Uiso 1 1 calc R U . . .
C00X C 0.1784(4) 0.49819(11) 0.34000(19) 0.0154(6) Uani 1 1 d . . . . .
C00Y C 0.6493(4) 0.33182(12) 0.95586(18) 0.0167(6) Uani 1 1 d . . . . .
C00Z C 0.1765(4) 0.89643(13) 0.30588(19) 0.0195(6) Uani 1 1 d . . . . .
H00Z H 0.1615 0.9327 0.2792 0.023 Uiso 1 1 calc R U . . .
C010 C 0.3475(4) 0.77599(12) 0.56537(18) 0.0161(6) Uani 1 1 d . . . . .
C011 C 0.6330(4) 0.42637(13) 1.01449(18) 0.0205(6) Uani 1 1 d . . . . .
H011 H 0.5995 0.4651 1.0071 0.025 Uiso 1 1 calc R U . . .
C012 C 0.7345(4) 0.31207(13) 1.03835(18) 0.0199(6) Uani 1 1 d . . . . .
C013 C 0.3041(4) 0.93998(12) 0.44633(19) 0.0200(6) Uani 1 1 d . . . . .
H013 H 0.2927 0.9768 0.4213 0.024 Uiso 1 1 calc R U . . .
C014 C 0.2336(4) 0.73190(12) 0.42064(18) 0.0160(6) Uani 1 1 d . . . . .
C015 C 0.3905(4) 0.87973(12) 0.57116(19) 0.0189(6) Uani 1 1 d . . . . .
H015 H 0.4394 0.8759 0.6307 0.023 Uiso 1 1 calc R U . . .
C016 C 0.7544(4) 0.21849(13) 0.9778(2) 0.0223(7) Uani 1 1 d . . . . .
H016 H 0.7897 0.1799 0.9848 0.027 Uiso 1 1 calc R U . . .
C017 C 0.6728(4) 0.23777(13) 0.89681(19) 0.0197(6) Uani 1 1 d . . . . .
H017 H 0.6557 0.2125 0.8488 0.024 Uiso 1 1 calc R U . . .
C018 C 0.7184(4) 0.40673(14) 1.0965(2) 0.0263(7) Uani 1 1 d . . . . .
H018 H 0.7418 0.4324 1.1439 0.032 Uiso 1 1 calc R U . . .
C019 C 0.7670(4) 0.35130(14) 1.10763(19) 0.0254(7) Uani 1 1 d . . . . .
H019 H 0.8238 0.3387 1.1629 0.031 Uiso 1 1 calc R U . . .
C01A C 0.7841(4) 0.25421(14) 1.04708(19) 0.0231(7) Uani 1 1 d . . . . .
H01A H 0.8387 0.2402 1.1019 0.028 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
Co01 N007 2.208(2) 3_666 ?
Co01 N007 2.208(2) . ?
Co01 N008 2.270(2) . ?
Co01 N008 2.270(2) 3_666 ?
Co01 N00A 2.065(3) 3_666 ?
Co01 N00A 2.065(3) . ?
S002 C00X 1.631(3) . ?
O003 C00F 1.217(3) . ?
O004 C014 1.213(3) . ?
O005 C010 1.208(3) . ?
O006 C00P 1.219(3) . ?
N007 C00E 1.341(4) . ?
N007 C00I 1.347(3) . ?
N008 C00C 1.343(3) . ?
N008 C00M 1.339(4) . ?
N009 C00F 1.405(4) . ?
N009 C00G 1.443(3) . ?
N009 C00P 1.417(4) . ?
N00A C00X 1.169(4) . ?
N00B C00L 1.442(4) . ?
N00B C010 1.409(4) . ?
N00B C014 1.429(4) . ?
C00C H00C 0.9500 . ?
C00C C00L 1.395(4) . ?
C00D H00D 0.9500 . ?
C00D C00R 1.403(4) . ?
C00D C00Z 1.368(4) . ?
C00E H00E 0.9500 . ?
C00E C00O 1.378(4) . ?
C00F C00S 1.472(4) . ?
C00G C00I 1.384(4) . ?
C00G C00J 1.381(4) . ?
C00H C00K 1.426(4) . ?
C00H C00N 1.411(4) . ?
C00H C00T 1.413(4) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00O 1.383(4) . ?
C00K C00Z 1.415(4) . ?
C00K C013 1.414(4) . ?
C00L C00U 1.383(4) . ?
C00M H00M 0.9500 . ?
C00M C00W 1.381(4) . ?
C00N C010 1.479(4) . ?
C00N C015 1.379(4) . ?
C00O H00O 0.9500 . ?
C00P C00Q 1.474(4) . ?
C00Q C00Y 1.413(4) . ?
C00Q C011 1.377(4) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.384(4) . ?
C00S C00Y 1.411(4) . ?
C00S C017 1.377(4) . ?
C00T C014 1.465(4) . ?
C00U H00U 0.9500 . ?
C00U C00W 1.381(4) . ?
C00V H00V 0.9500 . ?
C00V C013 1.380(4) . ?
C00V C015 1.405(4) . ?
C00W H00W 0.9500 . ?
C00Y C012 1.426(4) . ?
C00Z H00Z 0.9500 . ?
C011 H011 0.9500 . ?
C011 C018 1.420(4) . ?
C012 C019 1.415(4) . ?
C012 C01A 1.416(4) . ?
C013 H013 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C017 1.395(4) . ?
C016 C01A 1.361(5) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C019 1.362(5) . ?
C019 H019 0.9500 . ?
C01A H01A 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
N007 Co01 N007 180.00(9) 3_666 . ?
N007 Co01 N008 89.86(8) . . ?
N007 Co01 N008 90.14(8) . 3_666 ?
N007 Co01 N008 90.14(8) 3_666 . ?
N007 Co01 N008 89.86(8) 3_666 3_666 ?
N008 Co01 N008 180.0 3_666 . ?
N00A Co01 N007 90.75(9) 3_666 3_666 ?
N00A Co01 N007 89.26(9) . 3_666 ?
N00A Co01 N007 89.25(9) 3_666 . ?
N00A Co01 N007 90.74(9) . . ?
N00A Co01 N008 90.21(9) . 3_666 ?
N00A Co01 N008 89.79(9) 3_666 3_666 ?
N00A Co01 N008 90.21(9) 3_666 . ?
N00A Co01 N008 89.79(9) . . ?
N00A Co01 N00A 180.0 . 3_666 ?
C00E N007 Co01 119.97(18) . . ?
C00E N007 C00I 117.0(2) . . ?
C00I N007 Co01 123.06(19) . . ?
C00C N008 Co01 122.15(19) . . ?
C00M N008 Co01 120.60(19) . . ?
C00M N008 C00C 117.3(2) . . ?
C00F N009 C00G 117.1(2) . . ?
C00F N009 C00P 125.3(2) . . ?
C00P N009 C00G 117.6(2) . . ?
C00X N00A Co01 165.7(2) . . ?
C010 N00B C00L 117.9(2) . . ?
C010 N00B C014 124.7(2) . . ?
C014 N00B C00L 117.3(2) . . ?
N008 C00C H00C 118.5 . . ?
N008 C00C C00L 123.0(3) . . ?
C00L C00C H00C 118.5 . . ?
C00R C00D H00D 119.2 . . ?
C00Z C00D H00D 119.2 . . ?
C00Z C00D C00R 121.6(3) . . ?
N007 C00E H00E 118.2 . . ?
N007 C00E C00O 123.7(3) . . ?
C00O C00E H00E 118.2 . . ?
O003 C00F N009 120.3(2) . . ?
O003 C00F C00S 123.0(3) . . ?
N009 C00F C00S 116.6(2) . . ?
C00I C00G N009 118.8(2) . . ?
C00J C00G N009 121.4(3) . . ?
C00J C00G C00I 119.9(3) . . ?
C00N C00H C00K 119.5(2) . . ?
C00N C00H C00T 121.1(3) . . ?
C00T C00H C00K 119.4(3) . . ?
N007 C00I C00G 122.5(3) . . ?
N007 C00I H00I 118.7 . . ?
C00G C00I H00I 118.7 . . ?
C00G C00J H00J 121.1 . . ?
C00G C00J C00O 117.9(3) . . ?
C00O C00J H00J 121.1 . . ?
C00Z C00K C00H 118.9(3) . . ?
C013 C00K C00H 118.8(3) . . ?
C013 C00K C00Z 122.3(3) . . ?
C00C C00L N00B 120.6(2) . . ?
C00U C00L N00B 120.5(3) . . ?
C00U C00L C00C 118.9(3) . . ?
N008 C00M H00M 118.5 . . ?
N008 C00M C00W 123.0(3) . . ?
C00W C00M H00M 118.5 . . ?
C00H C00N C010 120.3(2) . . ?
C015 C00N C00H 120.3(3) . . ?
C015 C00N C010 119.4(3) . . ?
C00E C00O C00J 119.1(3) . . ?
C00E C00O H00O 120.4 . . ?
C00J C00O H00O 120.4 . . ?
O006 C00P N009 119.7(2) . . ?
O006 C00P C00Q 124.0(3) . . ?
N009 C00P C00Q 116.3(2) . . ?
C00Y C00Q C00P 120.1(3) . . ?
C011 C00Q C00P 119.5(3) . . ?
C011 C00Q C00Y 120.4(3) . . ?
C00D C00R H00R 120.2 . . ?
C00T C00R C00D 119.5(3) . . ?
C00T C00R H00R 120.2 . . ?
C00Y C00S C00F 120.2(3) . . ?
C017 C00S C00F 119.6(3) . . ?
C017 C00S C00Y 120.3(3) . . ?
C00H C00T C014 120.7(2) . . ?
C00R C00T C00H 120.4(3) . . ?
C00R C00T C014 118.9(3) . . ?
C00L C00U H00U 121.0 . . ?
C00W C00U C00L 118.0(3) . . ?
C00W C00U H00U 121.0 . . ?
C013 C00V H00V 119.7 . . ?
C013 C00V C015 120.5(3) . . ?
C015 C00V H00V 119.7 . . ?
C00M C00W C00U 119.8(3) . . ?
C00M C00W H00W 120.1 . . ?
C00U C00W H00W 120.1 . . ?
N00A C00X S002 178.5(3) . . ?
C00Q C00Y C012 119.5(3) . . ?
C00S C00Y C00Q 121.3(3) . . ?
C00S C00Y C012 119.1(3) . . ?
C00D C00Z C00K 120.2(3) . . ?
C00D C00Z H00Z 119.9 . . ?
C00K C00Z H00Z 119.9 . . ?
O005 C010 N00B 120.4(3) . . ?
O005 C010 C00N 123.0(3) . . ?
N00B C010 C00N 116.6(2) . . ?
C00Q C011 H011 120.0 . . ?
C00Q C011 C018 120.1(3) . . ?
C018 C011 H011 120.0 . . ?
C019 C012 C00Y 118.5(3) . . ?
C019 C012 C01A 122.9(3) . . ?
C01A C012 C00Y 118.6(3) . . ?
C00K C013 H013 119.8 . . ?
C00V C013 C00K 120.5(3) . . ?
C00V C013 H013 119.8 . . ?
O004 C014 N00B 120.2(3) . . ?
O004 C014 C00T 123.5(2) . . ?
N00B C014 C00T 116.3(2) . . ?
C00N C015 C00V 120.3(3) . . ?
C00N C015 H015 119.8 . . ?
C00V C015 H015 119.8 . . ?
C017 C016 H016 119.5 . . ?
C01A C016 H016 119.5 . . ?
C01A C016 C017 120.9(3) . . ?
C00S C017 C016 120.4(3) . . ?
C00S C017 H017 119.8 . . ?
C016 C017 H017 119.8 . . ?
C011 C018 H018 119.8 . . ?
C019 C018 C011 120.3(3) . . ?
C019 C018 H018 119.8 . . ?
C012 C019 H019 119.4 . . ?
C018 C019 C012 121.2(3) . . ?
C018 C019 H019 119.4 . . ?
C012 C01A H01A 119.6 . . ?
C016 C01A C012 120.7(3) . . ?
C016 C01A H01A 119.6 . . ?

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
Co01 N007 C00E C00O -179.6(2) . . . . ?
Co01 N007 C00I C00G 178.4(2) . . . . ?
Co01 N008 C00C C00L 179.6(2) . . . . ?
Co01 N008 C00M C00W -179.5(2) . . . . ?
O003 C00F C00S C00Y -175.2(3) . . . . ?
O003 C00F C00S C017 3.2(4) . . . . ?
O006 C00P C00Q C00Y -178.2(3) . . . . ?
O006 C00P C00Q C011 1.5(4) . . . . ?
N007 C00E C00O C00J 0.7(4) . . . . ?
N008 C00C C00L N00B -177.6(2) . . . . ?
N008 C00C C00L C00U 0.6(4) . . . . ?
N008 C00M C00W C00U -0.9(4) . . . . ?
N009 C00F C00S C00Y 3.3(4) . . . . ?
N009 C00F C00S C017 -178.3(3) . . . . ?
N009 C00G C00I N007 -178.7(2) . . . . ?
N009 C00G C00J C00O 178.7(2) . . . . ?
N009 C00P C00Q C00Y 3.1(4) . . . . ?
N009 C00P C00Q C011 -177.1(3) . . . . ?
N00B C00L C00U C00W 176.7(3) . . . . ?
C00C N008 C00M C00W -0.1(4) . . . . ?
C00C C00L C00U C00W -1.5(4) . . . . ?
C00D C00R C00T C00H -0.2(4) . . . . ?
C00D C00R C00T C014 179.9(3) . . . . ?
C00E N007 C00I C00G -0.4(4) . . . . ?
C00F N009 C00G C00I -109.9(3) . . . . ?
C00F N009 C00G C00J 69.7(4) . . . . ?
C00F N009 C00P O006 177.7(3) . . . . ?
C00F N009 C00P C00Q -3.6(4) . . . . ?
C00F C00S C00Y C00Q -3.7(4) . . . . ?
C00F C00S C00Y C012 176.1(3) . . . . ?
C00F C00S C017 C016 -175.4(3) . . . . ?
C00G N009 C00F O003 -0.3(4) . . . . ?
C00G N009 C00F C00S -178.9(2) . . . . ?
C00G N009 C00P O006 -3.0(4) . . . . ?
C00G N009 C00P C00Q 175.7(2) . . . . ?
C00G C00J C00O C00E 0.6(4) . . . . ?
C00H C00K C00Z C00D -1.4(4) . . . . ?
C00H C00K C013 C00V 0.3(4) . . . . ?
C00H C00N C010 O005 -176.6(3) . . . . ?
C00H C00N C010 N00B 2.0(4) . . . . ?
C00H C00N C015 C00V 1.5(4) . . . . ?
C00H C00T C014 O004 -175.8(3) . . . . ?
C00H C00T C014 N00B 4.5(4) . . . . ?
C00I N007 C00E C00O -0.8(4) . . . . ?
C00I C00G C00J C00O -1.7(4) . . . . ?
C00J C00G C00I N007 1.7(4) . . . . ?
C00K C00H C00N C010 177.4(2) . . . . ?
C00K C00H C00N C015 -1.9(4) . . . . ?
C00K C00H C00T C00R -0.6(4) . . . . ?
C00K C00H C00T C014 179.3(3) . . . . ?
C00L N00B C010 O005 3.6(4) . . . . ?
C00L N00B C010 C00N -175.0(2) . . . . ?
C00L N00B C014 O004 -7.9(4) . . . . ?
C00L N00B C014 C00T 171.9(2) . . . . ?
C00L C00U C00W C00M 1.6(4) . . . . ?
C00M N008 C00C C00L 0.2(4) . . . . ?
C00N C00H C00K C00Z -179.0(3) . . . . ?
C00N C00H C00K C013 1.0(4) . . . . ?
C00N C00H C00T C00R 179.8(3) . . . . ?
C00N C00H C00T C014 -0.4(4) . . . . ?
C00P N009 C00F O003 179.0(3) . . . . ?
C00P N009 C00F C00S 0.4(4) . . . . ?
C00P N009 C00G C00I 70.8(3) . . . . ?
C00P N009 C00G C00J -109.7(3) . . . . ?
C00P C00Q C00Y C00S 0.4(4) . . . . ?
C00P C00Q C00Y C012 -179.4(3) . . . . ?
C00P C00Q C011 C018 179.7(3) . . . . ?
C00Q C00Y C012 C019 -0.6(4) . . . . ?
C00Q C00Y C012 C01A 180.0(3) . . . . ?
C00Q C011 C018 C019 0.1(5) . . . . ?
C00R C00D C00Z C00K 0.6(4) . . . . ?
C00R C00T C014 O004 4.0(4) . . . . ?
C00R C00T C014 N00B -175.7(2) . . . . ?
C00S C00Y C012 C019 179.6(3) . . . . ?
C00S C00Y C012 C01A 0.1(4) . . . . ?
C00T C00H C00K C00Z 1.4(4) . . . . ?
C00T C00H C00K C013 -178.6(3) . . . . ?
C00T C00H C00N C010 -3.0(4) . . . . ?
C00T C00H C00N C015 177.7(3) . . . . ?
C00Y C00Q C011 C018 -0.6(4) . . . . ?
C00Y C00S C017 C016 3.0(4) . . . . ?
C00Y C012 C019 C018 0.1(5) . . . . ?
C00Y C012 C01A C016 1.3(4) . . . . ?
C00Z C00D C00R C00T 0.3(4) . . . . ?
C00Z C00K C013 C00V -179.7(3) . . . . ?
C010 N00B C00L C00C -129.8(3) . . . . ?
C010 N00B C00L C00U 52.0(4) . . . . ?
C010 N00B C014 O004 174.6(3) . . . . ?
C010 N00B C014 C00T -5.6(4) . . . . ?
C010 C00N C015 C00V -177.9(3) . . . . ?
C011 C00Q C00Y C00S -179.3(3) . . . . ?
C011 C00Q C00Y C012 0.8(4) . . . . ?
C011 C018 C019 C012 0.2(5) . . . . ?
C013 C00K C00Z C00D 178.6(3) . . . . ?
C013 C00V C015 C00N -0.1(4) . . . . ?
C014 N00B C00L C00C 52.6(3) . . . . ?
C014 N00B C00L C00U -125.6(3) . . . . ?
C014 N00B C010 O005 -178.9(3) . . . . ?
C014 N00B C010 C00N 2.5(4) . . . . ?
C015 C00N C010 O005 2.7(4) . . . . ?
C015 C00N C010 N00B -178.7(2) . . . . ?
C015 C00V C013 C00K -0.8(4) . . . . ?
C017 C00S C00Y C00Q 177.9(3) . . . . ?
C017 C00S C00Y C012 -2.3(4) . . . . ?
C017 C016 C01A C012 -0.7(5) . . . . ?
C019 C012 C01A C016 -178.1(3) . . . . ?
C01A C012 C019 C018 179.5(3) . . . . ?
C01A C016 C017 C00S -1.5(4) . . . . ?

_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_samm-5-co-ncs12dcbdisordered
_database_code_depnum_ccdc_archive 'CCDC 1995793'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-06-30
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.19 svn.r9b09db45 for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H40 Co N10 O8 S2, 4(C3 H2.5 Cl)'
_chemical_formula_sum            'C82 H50 Cl4 Co N10 O8 S2'
_chemical_formula_weight         1568.17
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.6955(7)
_cell_length_b                   24.9967(11)
_cell_length_c                   10.1659(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.5380(10)
_cell_angle_gamma                90
_cell_volume                     3435.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1606
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25359
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.066
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_temperature      101.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.990
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4553
_reflns_number_total             5110
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5110
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.038
_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)+(0.0364P)²+7.0643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 Cl1, C4, C6, C17, H6, C3, C8, H17, H3, C2, H8, H2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: C4(0.5) C6(0.5) H6(0.5) C3(0.5) H3(0.5) C2(0.5) H2(0.5) C8(0.5)
 H8(0.5) C17(0.5) H17(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C6(H6), C3(H3), C2(H2), C8(H8),
  C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co01 Co 0.500000 0.500000 0.500000 0.00968(8) Uani 1 4 d S T P . .
S02 S 0.34480(5) 0.500000 -0.04808(6) 0.02990(14) Uani 1 2 d S T P . .
N004 N 0.41372(12) 0.500000 0.26473(18) 0.0146(3) Uani 1 2 d S T P . .
O005 O 0.67611(9) 0.74328(5) 0.60121(12) 0.0291(3) Uani 1 1 d . . . . .
O006 O 0.84252(11) 0.59587(5) 0.87294(13) 0.0347(3) Uani 1 1 d . . . . .
N007 N 0.59294(9) 0.56325(5) 0.48656(13) 0.0163(2) Uani 1 1 d . . . . .
N008 N 0.75952(10) 0.66962(5) 0.73671(13) 0.0210(3) Uani 1 1 d . . . . .
C009 C 0.38368(13) 0.500000 0.1336(2) 0.0141(3) Uani 1 2 d S T P . .
C00A C 0.64659(11) 0.59547(6) 0.60669(15) 0.0176(3) Uani 1 1 d . . . . .
H00A H 0.645224 0.589539 0.697906 0.021 Uiso 1 1 calc R U . . .
C00B C 0.59624(11) 0.57246(6) 0.35885(16) 0.0220(3) Uani 1 1 d . . . . .
H00B H 0.559166 0.549850 0.273098 0.026 Uiso 1 1 calc R U . . .
C00C C 0.86971(11) 0.73355(6) 0.99813(15) 0.0208(3) Uani 1 1 d . . . . .
C00D C 0.70388(11) 0.63702(6) 0.60309(15) 0.0211(3) Uani 1 1 d . . . . .
C00E C 0.79507(11) 0.75707(6) 0.86182(15) 0.0199(3) Uani 1 1 d . . . . .
C00F C 0.90134(13) 0.82102(7) 1.11979(17) 0.0265(3) Uani 1 1 d . . . . .
H00F H 0.938214 0.843262 1.206499 0.032 Uiso 1 1 calc R U . . .
C00G C 0.77304(12) 0.81062(6) 0.85714(16) 0.0229(3) Uani 1 1 d . . . . .
H00G H 0.721127 0.825780 0.765646 0.027 Uiso 1 1 calc R U . . .
C00H C 0.70652(13) 0.64654(7) 0.47098(17) 0.0285(4) Uani 1 1 d . . . . .
H00H H 0.744987 0.674877 0.465619 0.034 Uiso 1 1 calc R U . . .
C00I C 0.65116(13) 0.61334(7) 0.34684(17) 0.0300(4) Uani 1 1 d . . . . .
H00I H 0.650991 0.618663 0.254175 0.036 Uiso 1 1 calc R U . . .
C00J C 0.92410(12) 0.76592(6) 1.12992(16) 0.0244(3) Uani 1 1 d . . . . .
C00K C 0.73834(11) 0.72449(6) 0.72278(16) 0.0212(3) Uani 1 1 d . . . . .
C00L C 0.88893(12) 0.67826(6) 1.00668(16) 0.0243(3) Uani 1 1 d . . . . .
C00M C 0.83147(12) 0.64372(6) 0.87226(16) 0.0246(3) Uani 1 1 d . . . . .
C00N C 0.82699(13) 0.84302(6) 0.98712(18) 0.0255(3) Uani 1 1 d . . . . .
H00N H 0.811975 0.880015 0.983003 0.031 Uiso 1 1 calc R U . . .
C00O C 0.95983(14) 0.65547(7) 1.14218(18) 0.0332(4) Uani 1 1 d . . . . .
H00O H 0.972259 0.618109 1.147447 0.040 Uiso 1 1 calc R U . . .
C00P C 0.99669(14) 0.74145(7) 1.26697(18) 0.0325(4) Uani 1 1 d . . . . .
H00P H 1.033970 0.762618 1.355937 0.039 Uiso 1 1 calc R U . . .
C00Q C 1.01374(15) 0.68764(8) 1.27263(18) 0.0368(4) Uani 1 1 d . . . . .
H00Q H 1.062527 0.671779 1.365695 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 1.11546(4) 0.58206(3) 1.60844(6) 0.04477(14) Uani 1 1 d . . . A -1
C4 C 1.0692(2) 0.55444(11) 1.4440(3) 0.0196(5) Uani 0.5 1 d . . P A -1
C6 C 1.1334(3) 0.53371(13) 1.4006(4) 0.0293(6) Uani 0.5 1 d . . P A -1
H6 H 1.202706 0.539086 1.463298 0.035 Uiso 0.5 1 calc R U P A -1
C3 C 1.0961(3) 0.5052(7) 1.2656(4) 0.037(2) Uani 0.5 1 d . . P A -1
H3 H 1.140035 0.491268 1.235718 0.045 Uiso 0.5 1 calc R U P A -1
C2 C 0.9959(3) 0.4968(6) 1.1743(3) 0.0363(11) Uani 0.5 1 d . . P A -1
H2 H 0.971096 0.476337 1.083373 0.044 Uiso 0.5 1 calc R U P A -1
C8 C 0.9310(3) 0.51835(14) 1.2153(4) 0.0317(6) Uani 0.5 1 d . . P A -1
H8 H 0.861673 0.513286 1.151696 0.038 Uiso 0.5 1 calc R U P A -1
C17 C 0.9682(2) 0.54725(12) 1.3496(3) 0.0221(5) Uani 0.5 1 d . . P A -1
H17 H 0.923958 0.562306 1.377455 0.026 Uiso 0.5 1 calc R U P A -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
Co01 N004 2.0646(16) 5_666 y
Co01 N004 2.0647(16) . y
Co01 N007 2.2021(11) 2_656 y
Co01 N007 2.2021(11) 6_565 y
Co01 N007 2.2021(11) . y
Co01 N007 2.2021(11) 5_666 y
S02 C009 1.6246(19) . ?
N004 C009 1.166(2) . ?
O005 C00K 1.2145(18) . ?
O006 C00M 1.208(2) . ?
N007 C00A 1.3431(17) . ?
N007 C00B 1.3452(18) . ?
N008 C00D 1.4375(17) . ?
N008 C00K 1.4015(19) . ?
N008 C00M 1.4183(19) . ?
C00A H00A 0.9500 . ?
C00A C00D 1.3864(19) . ?
C00B H00B 0.9500 . ?
C00B C00I 1.382(2) . ?
C00C C00E 1.4102(19) . ?
C00C C00J 1.4199(19) . ?
C00C C00L 1.408(2) . ?
C00D C00H 1.385(2) . ?
C00E C00G 1.377(2) . ?
C00E C00K 1.4748(19) . ?
C00F H00F 0.9500 . ?
C00F C00J 1.414(2) . ?
C00F C00N 1.372(2) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.408(2) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.386(2) . ?
C00I H00I 0.9500 . ?
C00J C00P 1.414(2) . ?
C00L C00M 1.474(2) . ?
C00L C00O 1.379(2) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.408(2) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.367(3) . ?
C00Q H00Q 0.9500 . ?
Cl1 C4 1.601(3) . ?
C4 C6 1.390(4) . ?
C4 C17 1.386(4) . ?
C6 H6 0.9500 . ?
C6 C3 1.385(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.377(6) . ?
C2 H2 0.9500 . ?
C2 C8 1.390(9) . ?
C8 H8 0.9500 . ?
C8 C17 1.385(4) . ?
C17 H17 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
N004 Co01 N004 180.0 5_666 . y
N004 Co01 N007 89.62(4) . 6_565 y
N004 Co01 N007 90.38(4) . 2_656 y
N004 Co01 N007 89.62(4) 5_666 5_666 y
N004 Co01 N007 89.62(4) 5_666 2_656 y
N004 Co01 N007 90.38(4) . 5_666 y
N004 Co01 N007 89.62(4) . . y
N004 Co01 N007 90.38(4) 5_666 6_565 y
N004 Co01 N007 90.38(4) 5_666 . y
N007 Co01 N007 180.0 6_565 2_656 y
N007 Co01 N007 91.78(6) 5_666 2_656 y
N007 Co01 N007 91.78(6) 6_565 . y
N007 Co01 N007 88.22(6) 5_666 6_565 y
N007 Co01 N007 180.0 5_666 . y
N007 Co01 N007 88.22(6) 2_656 . y
C009 N004 Co01 165.98(15) . . ?
C00A N007 Co01 120.21(9) . . ?
C00A N007 C00B 117.46(12) . . ?
C00B N007 Co01 122.30(9) . . ?
C00K N008 C00D 117.41(12) . . ?
C00K N008 C00M 125.15(12) . . ?
C00M N008 C00D 117.44(12) . . ?
N004 C009 S02 178.49(18) . . ?
N007 C00A H00A 118.6 . . ?
N007 C00A C00D 122.72(12) . . ?
C00D C00A H00A 118.6 . . ?
N007 C00B H00B 118.5 . . ?
N007 C00B C00I 122.92(13) . . ?
C00I C00B H00B 118.5 . . ?
C00E C00C C00J 119.38(14) . . ?
C00L C00C C00E 120.99(13) . . ?
C00L C00C C00J 119.60(13) . . ?
C00A C00D N008 119.37(12) . . ?
C00H C00D N008 121.05(13) . . ?
C00H C00D C00A 119.58(13) . . ?
C00C C00E C00K 120.47(13) . . ?
C00G C00E C00C 120.52(13) . . ?
C00G C00E C00K 119.00(13) . . ?
C00J C00F H00F 119.4 . . ?
C00N C00F H00F 119.4 . . ?
C00N C00F C00J 121.27(14) . . ?
C00E C00G H00G 119.8 . . ?
C00E C00G C00N 120.40(14) . . ?
C00N C00G H00G 119.8 . . ?
C00D C00H H00H 121.1 . . ?
C00D C00H C00I 117.78(13) . . ?
C00I C00H H00H 121.1 . . ?
C00B C00I C00H 119.53(14) . . ?
C00B C00I H00I 120.2 . . ?
C00H C00I H00I 120.2 . . ?
C00F C00J C00C 118.56(14) . . ?
C00F C00J C00P 122.71(14) . . ?
C00P C00J C00C 118.70(15) . . ?
O005 C00K N008 120.53(13) . . ?
O005 C00K C00E 122.92(14) . . ?
N008 C00K C00E 116.55(12) . . ?
C00C C00L C00M 120.44(13) . . ?
C00O C00L C00C 120.39(14) . . ?
C00O C00L C00M 119.14(15) . . ?
O006 C00M N008 119.91(14) . . ?
O006 C00M C00L 123.78(14) . . ?
N008 C00M C00L 116.32(13) . . ?
C00F C00N C00G 119.83(15) . . ?
C00F C00N H00N 120.1 . . ?
C00G C00N H00N 120.1 . . ?
C00L C00O H00O 120.0 . . ?
C00L C00O C00Q 119.91(16) . . ?
C00Q C00O H00O 120.0 . . ?
C00J C00P H00P 119.7 . . ?
C00Q C00P C00J 120.63(15) . . ?
C00Q C00P H00P 119.7 . . ?
C00O C00Q H00Q 119.6 . . ?
C00P C00Q C00O 120.76(15) . . ?
C00P C00Q H00Q 119.6 . . ?
C6 C4 Cl1 118.3(3) . . ?
C17 C4 Cl1 122.1(2) . . ?
C17 C4 C6 119.4(3) . . ?
C4 C6 H6 120.1 . . ?
C3 C6 C4 119.8(4) . . ?
C3 C6 H6 120.1 . . ?
C6 C3 H3 119.7 . . ?
C2 C3 C6 120.6(7) . . ?
C2 C3 H3 119.7 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C8 119.9(8) . . ?
C8 C2 H2 120.0 . . ?
C2 C8 H8 120.3 . . ?
C17 C8 C2 119.5(4) . . ?
C17 C8 H8 120.3 . . ?
C4 C17 H17 119.6 . . ?
C8 C17 C4 120.7(3) . . ?
C8 C17 H17 119.6 . . ?

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
Co01 N007 C00A C00D -177.87(12) . . . . ?
Co01 N007 C00B C00I 177.37(14) . . . . ?
N007 C00A C00D N008 -179.77(14) . . . . ?
N007 C00A C00D C00H 0.3(3) . . . . ?
N007 C00B C00I C00H 0.6(3) . . . . ?
N008 C00D C00H C00I 179.82(17) . . . . ?
C00A N007 C00B C00I -0.5(2) . . . . ?
C00A C00D C00H C00I -0.3(3) . . . . ?
C00B N007 C00A C00D 0.1(2) . . . . ?
C00C C00E C00G C00N 2.1(2) . . . . ?
C00C C00E C00K O005 -177.02(15) . . . . ?
C00C C00E C00K N008 3.0(2) . . . . ?
C00C C00J C00P C00Q -0.4(3) . . . . ?
C00C C00L C00M O006 -178.10(18) . . . . ?
C00C C00L C00M N008 1.6(2) . . . . ?
C00C C00L C00O C00Q -0.3(3) . . . . ?
C00D N008 C00K O005 -1.0(2) . . . . ?
C00D N008 C00K C00E 179.01(13) . . . . ?
C00D N008 C00M O006 -1.5(2) . . . . ?
C00D N008 C00M C00L 178.73(14) . . . . ?
C00D C00H C00I C00B -0.1(3) . . . . ?
C00E C00C C00J C00F 0.0(2) . . . . ?
C00E C00C C00J C00P 178.14(16) . . . . ?
C00E C00C C00L C00M 0.4(2) . . . . ?
C00E C00C C00L C00O -177.76(16) . . . . ?
C00E C00G C00N C00F -0.7(2) . . . . ?
C00F C00J C00P C00Q 177.68(19) . . . . ?
C00G C00E C00K O005 3.9(2) . . . . ?
C00G C00E C00K N008 -176.03(14) . . . . ?
C00J C00C C00E C00G -1.7(2) . . . . ?
C00J C00C C00E C00K 179.23(14) . . . . ?
C00J C00C C00L C00M 178.38(15) . . . . ?
C00J C00C C00L C00O 0.2(3) . . . . ?
C00J C00F C00N C00G -1.1(3) . . . . ?
C00J C00P C00Q C00O 0.3(3) . . . . ?
C00K N008 C00D C00A -119.96(16) . . . . ?
C00K N008 C00D C00H 59.9(2) . . . . ?
C00K N008 C00M O006 178.44(16) . . . . ?
C00K N008 C00M C00L -1.3(2) . . . . ?
C00K C00E C00G C00N -178.86(14) . . . . ?
C00L C00C C00E C00G 176.26(15) . . . . ?
C00L C00C C00E C00K -2.8(2) . . . . ?
C00L C00C C00J C00F -178.04(15) . . . . ?
C00L C00C C00J C00P 0.1(2) . . . . ?
C00L C00O C00Q C00P 0.0(3) . . . . ?
C00M N008 C00D C00A 60.0(2) . . . . ?
C00M N008 C00D C00H -120.11(18) . . . . ?
C00M N008 C00K O005 179.08(16) . . . . ?
C00M N008 C00K C00E -1.0(2) . . . . ?
C00M C00L C00O C00Q -178.48(18) . . . . ?
C00N C00F C00J C00C 1.4(2) . . . . ?
C00N C00F C00J C00P -176.63(17) . . . . ?
C00O C00L C00M O006 0.1(3) . . . . ?
C00O C00L C00M N008 179.78(16) . . . . ?
Cl1 C4 C6 C3 174.0(8) . . . . ?
Cl1 C4 C17 C8 -173.2(2) . . . . ?
C4 C6 C3 C2 -0.5(17) . . . . ?
C6 C4 C17 C8 1.9(4) . . . . ?
C6 C3 C2 C8 2(2) . . . . ?
C3 C2 C8 C17 -1.2(15) . . . . ?
C2 C8 C17 C4 -0.6(8) . . . . ?
C17 C4 C6 C3 -1.4(8) . . . . ?

_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_l3coscn_nb_lowt_0m
_database_code_depnum_ccdc_archive 'CCDC 1995787'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H40 Co N10 O8 S2, 2(C6 H5 N O2)'
_chemical_formula_sum            'C82 H50 Co N12 O12 S2'
_chemical_formula_weight         1518.39
_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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.26910(10)
_cell_length_b                   24.9873(3)
_cell_length_c                   13.5439(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.6330(10)
_cell_angle_gamma                90
_cell_volume                     3426.32(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.683
_cell_measurement_theta_min      3.538
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    3.179
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            71762
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.138
_diffrn_reflns_theta_min         3.538
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6720
_reflns_number_total             7422
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.070
_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)+(0.0930P)²+0.6720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00O(H00O), C00T(H00T), C00U(H00U), C00X(H00X),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G), C01H(H01H), C01I(H01I),
 C01J(H01J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co01 Co 0.5000 0.5000 0.5000 0.01187(11) Uani 1 2 d S T P . .
S002 S 0.10802(5) 0.49565(2) 0.65231(4) 0.03329(14) Uani 1 1 d . . . . .
O003 O 0.53625(13) 0.60391(5) 0.16338(9) 0.0291(3) Uani 1 1 d . . . . .
O004 O 0.58595(13) 0.74024(5) 0.68172(9) 0.0295(3) Uani 1 1 d . . . . .
O005 O 0.47276(14) 0.59417(5) 0.84863(10) 0.0338(3) Uani 1 1 d . . . . .
O006 O 0.42626(13) 0.74613(5) 0.34269(9) 0.0298(3) Uani 1 1 d . . . . .
N007 N 0.35315(16) 0.49925(4) 0.58907(11) 0.0185(3) Uani 1 1 d . . . . .
N008 N 0.39442(12) 0.56496(5) 0.41076(9) 0.0166(3) Uani 1 1 d . . . . .
N009 N 0.47962(12) 0.67530(5) 0.25202(9) 0.0176(3) Uani 1 1 d . . . . .
N00A N 0.53000(12) 0.66730(5) 0.76575(9) 0.0185(3) Uani 1 1 d . . . . .
N00B N 0.61027(12) 0.56110(5) 0.59645(9) 0.0176(3) Uani 1 1 d . . . . .
C00C C 0.25238(19) 0.49784(4) 0.61726(13) 0.0183(3) Uani 1 1 d . . . . .
C00D C 0.60735(15) 0.63380(6) 0.71133(11) 0.0197(3) Uani 1 1 d . . . . .
C00E C 0.56535(14) 0.76466(6) 0.22463(11) 0.0178(3) Uani 1 1 d . . . . .
C00F C 0.54483(14) 0.59397(6) 0.64953(11) 0.0179(3) Uani 1 1 d . . . . .
H00F H 0.4520 0.5898 0.6445 0.021 Uiso 1 1 calc R . . . .
O00G O 1.05996(18) 0.40269(7) 1.06527(15) 0.0623(5) Uani 1 1 d . . . . .
C00H C 0.62087(14) 0.68823(6) 0.12431(11) 0.0197(3) Uani 1 1 d . . . . .
C00I C 0.46149(14) 0.59847(6) 0.36005(11) 0.0173(3) Uani 1 1 d . . . . .
H00I H 0.5536 0.5929 0.3629 0.021 Uiso 1 1 calc R . . . .
C00J C 0.39091(14) 0.67746(7) 0.89555(11) 0.0211(3) Uani 1 1 d . . . . .
C00K C 0.62772(14) 0.74348(6) 0.14719(11) 0.0181(3) Uani 1 1 d . . . . .
N00L N 0.99329(15) 0.41420(8) 0.98558(14) 0.0399(4) Uani 1 1 d . . . . .
C00M C 0.44238(14) 0.75559(6) 0.79841(11) 0.0184(3) Uani 1 1 d . . . . .
C00N C 0.52498(15) 0.72227(6) 0.74334(11) 0.0186(3) Uani 1 1 d . . . . .
C00O C 0.26723(15) 0.64967(6) 0.29852(12) 0.0220(3) Uani 1 1 d . . . . .
H00O H 0.2240 0.6784 0.2605 0.026 Uiso 1 1 calc R . . . .
C00P C 0.38137(14) 0.73277(6) 0.87466(11) 0.0202(3) Uani 1 1 d . . . . .
O00Q O 1.01065(19) 0.39697(7) 0.90379(14) 0.0620(5) Uani 1 1 d . . . . .
C00R C 0.70231(15) 0.77806(7) 0.09513(11) 0.0225(3) Uani 1 1 d . . . . .
C00S C 0.40133(15) 0.64091(6) 0.30362(11) 0.0179(3) Uani 1 1 d . . . . .
C00T C 0.19809(16) 0.61500(7) 0.35082(13) 0.0242(3) Uani 1 1 d . . . . .
H00T H 0.1059 0.6197 0.3491 0.029 Uiso 1 1 calc R . . . .
C00U C 0.58077(15) 0.81787(6) 0.25119(12) 0.0211(3) Uani 1 1 d . . . . .
H00U H 0.5417 0.8314 0.3049 0.025 Uiso 1 1 calc R . . . .
C00V C 0.48550(15) 0.72974(6) 0.27832(11) 0.0184(3) Uani 1 1 d . . . . .
C00W C 0.46539(15) 0.64214(6) 0.83759(11) 0.0214(3) Uani 1 1 d . . . . .
C00X C 0.71142(16) 0.83281(7) 0.12165(12) 0.0257(3) Uani 1 1 d . . . . .
H00X H 0.7580 0.8566 0.0853 0.031 Uiso 1 1 calc R . . . .
C00Y C 0.30604(16) 0.76572(7) 0.92908(12) 0.0275(4) Uani 1 1 d . . . . .
C00Z C 0.42402(15) 0.80899(6) 0.77393(12) 0.0242(3) Uani 1 1 d . . . . .
H00Z H 0.4619 0.8236 0.7206 0.029 Uiso 1 1 calc R . . . .
C010 C 0.65427(16) 0.85235(6) 0.19902(13) 0.0251(3) Uani 1 1 d . . . . .
H010 H 0.6642 0.8890 0.2174 0.030 Uiso 1 1 calc R . . . .
C011 C 0.76815(17) 0.75609(7) 0.02070(12) 0.0285(4) Uani 1 1 d . . . . .
H011 H 0.8170 0.7789 -0.0158 0.034 Uiso 1 1 calc R . . . .
C012 C 0.26420(15) 0.57352(6) 0.40549(12) 0.0209(3) Uani 1 1 d . . . . .
H012 H 0.2155 0.5501 0.4408 0.025 Uiso 1 1 calc R . . . .
C013 C 0.54512(15) 0.65164(6) 0.17855(11) 0.0197(3) Uani 1 1 d . . . . .
C014 C 0.68843(16) 0.66800(7) 0.05264(12) 0.0256(3) Uani 1 1 d . . . . .
H014 H 0.6852 0.6308 0.0382 0.031 Uiso 1 1 calc R . . . .
C015 C 0.74215(16) 0.64035(7) 0.72059(14) 0.0302(4) Uani 1 1 d . . . . .
H015 H 0.7871 0.6672 0.7630 0.036 Uiso 1 1 calc R . . . .
C016 C 0.74130(16) 0.56762(7) 0.60534(13) 0.0254(3) Uani 1 1 d . . . . .
H016 H 0.7892 0.5446 0.5686 0.031 Uiso 1 1 calc R . . . .
C017 C 0.76222(17) 0.70238(8) 0.00078(12) 0.0297(4) Uani 1 1 d . . . . .
H017 H 0.8083 0.6881 -0.0485 0.036 Uiso 1 1 calc R . . . .
C018 C 0.80982(17) 0.60650(8) 0.66592(16) 0.0358(4) Uani 1 1 d . . . . .
H018 H 0.9027 0.6099 0.6699 0.043 Uiso 1 1 calc R . . . .
C019 C 0.32859(17) 0.65524(8) 0.96853(12) 0.0296(4) Uani 1 1 d . . . . .
H019 H 0.3359 0.6180 0.9822 0.035 Uiso 1 1 calc R . . . .
C01A C 0.34939(17) 0.84178(7) 0.82771(14) 0.0317(4) Uani 1 1 d . . . . .
H01A H 0.3375 0.8786 0.8109 0.038 Uiso 1 1 calc R . . . .
C01B C 0.29370(17) 0.82084(8) 0.90442(14) 0.0332(4) Uani 1 1 d . . . . .
H01B H 0.2460 0.8437 0.9417 0.040 Uiso 1 1 calc R . . . .
C01C C 0.24332(18) 0.74202(9) 1.00393(13) 0.0366(5) Uani 1 1 d . . . . .
H01C H 0.1933 0.7637 1.0415 0.044 Uiso 1 1 calc R . . . .
C01D C 0.25419(18) 0.68807(9) 1.02262(13) 0.0364(4) Uani 1 1 d . . . . .
H01D H 0.2110 0.6727 1.0726 0.044 Uiso 1 1 calc R . . . .
C01E C 0.6919(3) 0.49601(7) 0.8970(2) 0.0473(6) Uani 1 1 d . . . . .
H01E H 0.6363 0.5055 0.8362 0.057 Uiso 1 1 calc R . . . .
C01F C 0.87960(19) 0.45059(7) 0.98501(15) 0.0365(4) Uani 1 1 d . . . . .
C01G C 0.7455(3) 0.50259(6) 1.0750(2) 0.0399(5) Uani 1 1 d . . . . .
H01G H 0.7258 0.5162 1.1364 0.048 Uiso 1 1 calc R . . . .
C01H C 0.8559(2) 0.47005(8) 1.07543(15) 0.0393(4) Uani 1 1 d . . . . .
H01H H 0.9129 0.4616 1.1361 0.047 Uiso 1 1 calc R . . . .
C01I C 0.6655(2) 0.51504(9) 0.98692(19) 0.0467(5) Uani 1 1 d . . . . .
H01I H 0.5904 0.5372 0.9878 0.056 Uiso 1 1 calc R . . . .
C01J C 0.8005(2) 0.46287(8) 0.89534(15) 0.0457(5) Uani 1 1 d . . . . .
H01J H 0.8195 0.4491 0.8340 0.055 Uiso 1 1 calc R . . . .


_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
Co01 N007 2.0830(15) . ?
Co01 N007 2.0830(15) 3_666 ?
Co01 N008 2.1983(12) . ?
Co01 N008 2.1982(12) 3_666 ?
Co01 N00B 2.1965(12) . ?
Co01 N00B 2.1964(12) 3_666 ?
S002 C00C 1.6314(19) . ?
O003 C013 1.2108(19) . ?
O004 C00N 1.2104(19) . ?
O005 C00W 1.209(2) . ?
O006 C00V 1.2147(19) . ?
N007 C00C 1.162(3) . ?
N008 C00I 1.3437(19) . ?
N008 C012 1.344(2) . ?
N009 C00S 1.4357(18) . ?
N009 C00V 1.4048(19) . ?
N009 C013 1.4200(18) . ?
N00A C00D 1.4390(18) . ?
N00A C00N 1.4059(19) . ?
N00A C00W 1.4135(19) . ?
N00B C00F 1.3434(19) . ?
N00B C016 1.341(2) . ?
C00D C00F 1.387(2) . ?
C00D C015 1.379(2) . ?
C00E C00K 1.419(2) . ?
C00E C00U 1.380(2) . ?
C00E C00V 1.470(2) . ?
C00F H00F 0.9500 . ?
O00G N00L 1.212(2) . ?
C00H C00K 1.414(2) . ?
C00H C013 1.474(2) . ?
C00H C014 1.380(2) . ?
C00I H00I 0.9500 . ?
C00I C00S 1.390(2) . ?
C00J C00P 1.411(2) . ?
C00J C00W 1.477(2) . ?
C00J C019 1.381(2) . ?
C00K C00R 1.418(2) . ?
N00L O00Q 1.229(2) . ?
N00L C01F 1.479(2) . ?
C00M C00N 1.477(2) . ?
C00M C00P 1.414(2) . ?
C00M C00Z 1.380(2) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.385(2) . ?
C00O C00T 1.387(2) . ?
C00P C00Y 1.418(2) . ?
C00R C00X 1.414(2) . ?
C00R C011 1.415(2) . ?
C00T H00T 0.9500 . ?
C00T C012 1.384(2) . ?
C00U H00U 0.9500 . ?
C00U C010 1.411(2) . ?
C00X H00X 0.9500 . ?
C00X C010 1.374(2) . ?
C00Y C01B 1.418(3) . ?
C00Y C01C 1.418(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C01A 1.406(2) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C017 1.368(3) . ?
C012 H012 0.9500 . ?
C014 H014 0.9500 . ?
C014 C017 1.408(2) . ?
C015 H015 0.9500 . ?
C015 C018 1.385(2) . ?
C016 H016 0.9500 . ?
C016 C018 1.385(2) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01D 1.407(3) . ?
C01A H01A 0.9500 . ?
C01A C01B 1.371(3) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01D 1.373(3) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01I 1.376(4) . ?
C01E C01J 1.392(3) . ?
C01F C01H 1.377(3) . ?
C01F C01J 1.378(3) . ?
C01G H01G 0.9500 . ?
C01G C01H 1.395(3) . ?
C01G C01I 1.367(4) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J H01J 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
N007 Co01 N007 180.0 . 3_666 ?
N007 Co01 N008 90.76(5) 3_666 . ?
N007 Co01 N008 89.24(5) 3_666 3_666 ?
N007 Co01 N008 89.24(5) . . ?
N007 Co01 N008 90.76(5) . 3_666 ?
N007 Co01 N00B 89.26(5) . 3_666 ?
N007 Co01 N00B 89.26(5) 3_666 . ?
N007 Co01 N00B 90.74(5) . . ?
N007 Co01 N00B 90.74(5) 3_666 3_666 ?
N008 Co01 N008 180.0 3_666 . ?
N00B Co01 N008 91.63(5) . 3_666 ?
N00B Co01 N008 88.37(5) 3_666 3_666 ?
N00B Co01 N008 88.37(5) . . ?
N00B Co01 N008 91.63(5) 3_666 . ?
N00B Co01 N00B 180.0 3_666 . ?
C00C N007 Co01 164.05(15) . . ?
C00I N008 Co01 119.56(10) . . ?
C00I N008 C012 117.66(12) . . ?
C012 N008 Co01 122.78(10) . . ?
C00V N009 C00S 117.39(12) . . ?
C00V N009 C013 125.14(12) . . ?
C013 N009 C00S 117.47(12) . . ?
C00N N00A C00D 117.46(12) . . ?
C00N N00A C00W 125.36(13) . . ?
C00W N00A C00D 117.18(13) . . ?
C00F N00B Co01 119.27(10) . . ?
C016 N00B Co01 123.20(10) . . ?
C016 N00B C00F 117.52(13) . . ?
N007 C00C S002 177.76(17) . . ?
C00F C00D N00A 119.14(13) . . ?
C015 C00D N00A 121.08(13) . . ?
C015 C00D C00F 119.77(14) . . ?
C00K C00E C00V 120.14(13) . . ?
C00U C00E C00K 120.37(14) . . ?
C00U C00E C00V 119.48(13) . . ?
N00B C00F C00D 122.63(14) . . ?
N00B C00F H00F 118.7 . . ?
C00D C00F H00F 118.7 . . ?
C00K C00H C013 120.50(13) . . ?
C014 C00H C00K 119.96(14) . . ?
C014 C00H C013 119.51(14) . . ?
N008 C00I H00I 118.7 . . ?
N008 C00I C00S 122.53(13) . . ?
C00S C00I H00I 118.7 . . ?
C00P C00J C00W 120.23(13) . . ?
C019 C00J C00P 120.84(15) . . ?
C019 C00J C00W 118.91(15) . . ?
C00H C00K C00E 120.92(13) . . ?
C00H C00K C00R 119.80(14) . . ?
C00R C00K C00E 119.23(14) . . ?
O00G N00L O00Q 125.04(19) . . ?
O00G N00L C01F 118.58(17) . . ?
O00Q N00L C01F 116.37(18) . . ?
C00P C00M C00N 120.23(13) . . ?
C00Z C00M C00N 119.38(14) . . ?
C00Z C00M C00P 120.38(14) . . ?
O004 C00N N00A 120.46(14) . . ?
O004 C00N C00M 123.11(14) . . ?
N00A C00N C00M 116.44(13) . . ?
C00S C00O H00O 121.1 . . ?
C00S C00O C00T 117.75(14) . . ?
C00T C00O H00O 121.1 . . ?
C00J C00P C00M 121.13(14) . . ?
C00J C00P C00Y 119.35(15) . . ?
C00M C00P C00Y 119.49(15) . . ?
C00X C00R C00K 118.78(14) . . ?
C00X C00R C011 122.49(15) . . ?
C011 C00R C00K 118.69(15) . . ?
C00I C00S N009 119.39(13) . . ?
C00O C00S N009 120.96(13) . . ?
C00O C00S C00I 119.65(14) . . ?
C00O C00T H00T 120.2 . . ?
C012 C00T C00O 119.59(14) . . ?
C012 C00T H00T 120.2 . . ?
C00E C00U H00U 119.8 . . ?
C00E C00U C010 120.38(14) . . ?
C010 C00U H00U 119.8 . . ?
O006 C00V N009 120.20(13) . . ?
O006 C00V C00E 122.85(14) . . ?
N009 C00V C00E 116.94(12) . . ?
O005 C00W N00A 119.95(15) . . ?
O005 C00W C00J 123.65(15) . . ?
N00A C00W C00J 116.40(13) . . ?
C00R C00X H00X 119.4 . . ?
C010 C00X C00R 121.28(14) . . ?
C010 C00X H00X 119.4 . . ?
C00P C00Y C01C 118.79(17) . . ?
C01B C00Y C00P 118.46(15) . . ?
C01B C00Y C01C 122.73(16) . . ?
C00M C00Z H00Z 119.9 . . ?
C00M C00Z C01A 120.23(16) . . ?
C01A C00Z H00Z 119.9 . . ?
C00U C010 H010 120.1 . . ?
C00X C010 C00U 119.86(15) . . ?
C00X C010 H010 120.1 . . ?
C00R C011 H011 119.7 . . ?
C017 C011 C00R 120.66(15) . . ?
C017 C011 H011 119.7 . . ?
N008 C012 C00T 122.82(14) . . ?
N008 C012 H012 118.6 . . ?
C00T C012 H012 118.6 . . ?
O003 C013 N009 119.87(14) . . ?
O003 C013 C00H 123.88(14) . . ?
N009 C013 C00H 116.25(13) . . ?
C00H C014 H014 119.9 . . ?
C00H C014 C017 120.19(16) . . ?
C017 C014 H014 119.9 . . ?
C00D C015 H015 121.2 . . ?
C00D C015 C018 117.69(15) . . ?
C018 C015 H015 121.2 . . ?
N00B C016 H016 118.6 . . ?
N00B C016 C018 122.76(15) . . ?
C018 C016 H016 118.6 . . ?
C011 C017 C014 120.66(15) . . ?
C011 C017 H017 119.7 . . ?
C014 C017 H017 119.7 . . ?
C015 C018 C016 119.62(15) . . ?
C015 C018 H018 120.2 . . ?
C016 C018 H018 120.2 . . ?
C00J C019 H019 120.2 . . ?
C00J C019 C01D 119.68(17) . . ?
C01D C019 H019 120.2 . . ?
C00Z C01A H01A 119.9 . . ?
C01B C01A C00Z 120.19(16) . . ?
C01B C01A H01A 119.9 . . ?
C00Y C01B H01B 119.4 . . ?
C01A C01B C00Y 121.14(15) . . ?
C01A C01B H01B 119.4 . . ?
C00Y C01C H01C 119.7 . . ?
C01D C01C C00Y 120.61(16) . . ?
C01D C01C H01C 119.7 . . ?
C019 C01D H01D 119.6 . . ?
C01C C01D C019 120.73(16) . . ?
C01C C01D H01D 119.6 . . ?
C01I C01E H01E 120.1 . . ?
C01I C01E C01J 119.8(2) . . ?
C01J C01E H01E 120.1 . . ?
C01H C01F N00L 117.99(18) . . ?
C01H C01F C01J 122.65(19) . . ?
C01J C01F N00L 119.34(18) . . ?
C01H C01G H01G 119.8 . . ?
C01I C01G H01G 119.8 . . ?
C01I C01G C01H 120.4(2) . . ?
C01F C01H C01G 117.8(2) . . ?
C01F C01H H01H 121.1 . . ?
C01G C01H H01H 121.1 . . ?
C01E C01I H01I 119.5 . . ?
C01G C01I C01E 121.0(2) . . ?
C01G C01I H01I 119.5 . . ?
C01E C01J H01J 120.9 . . ?
C01F C01J C01E 118.3(2) . . ?
C01F C01J H01J 120.9 . . ?

_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_samm-5-co-ncsnbaftersoaking
_database_code_depnum_ccdc_archive 'CCDC 1995795'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2021-07-07 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-06-30
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.19 svn.r9b09db45 for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H40 Co N10 O8 S2, 2(C6 H5 N O2)'
_chemical_formula_sum            'C82 H50 Co N12 O12 S2'
_chemical_formula_weight         1518.39
_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.6422(16)
_cell_length_b                   24.988(3)
_cell_length_c                   10.2512(11)
_cell_angle_alpha                90
_cell_angle_beta                 121.211(2)
_cell_angle_gamma                90
_cell_volume                     3426.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6199
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.239
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14491
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      110.64
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2394
_reflns_number_total             3096
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3096
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.132
_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)+(0.0391P)²+7.1996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C00A-C00G = C00G-C00L = C00L-C00N = C00N-C00M = C00M-C00D = C00D-C00A
 1.39 with sigma of 0.01
 C00H-C00K = C00K-C00P = C00P-C00Q = C00Q-C00M = C00M-C00D = C00D-C00H
 1.39 with sigma of 0.01
 C5-C7 = C7-C3 = C3-CXF = CXF-C2 = C2-C6 = C6-C5
 1.39 with sigma of 0.01
 C5-C3 \\sim C7-CXF \\sim C3-C2 \\sim CXF-C6 \\sim C2-C5 \\sim C6-C7
 with sigma of 0.02
 C00A-C00L \\sim C00G-C00N \\sim C00L-C00M \\sim C00N-C00D \\sim C00M-C00A
\\sim C00D-C00G
 with sigma of 0.02
 C00H-C00P \\sim C00K-C00Q \\sim C00P-C00M \\sim C00Q-C00D \\sim C00M-C00H
\\sim C00D-C00K
 with sigma of 0.02
3. Restrained planarity
 C00A, C00G, C00L, C00N, C00M, C00D
 with sigma of 0.1
 C5, C7, C3, CXF, C2, C6
 with sigma of 0.1
 C00H, C00K, C00P, C00Q, C00M, C00D
 with sigma of 0.1
4. Rigid body (RIGU) restrains
 N1, C5, O1, O2, C6, C7, C2, C3, CXF
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: N1(0.5) C2(0.5) H2(0.5) C6(0.5) H6(0.5) C5(0.5) C7(0.5) H7(0.5)
 C3(0.5) H3(0.5) CXF(0.5) HXF(0.5) O1(0.5) O2(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00N(H00N), C00P(H00P), C00Q(H00Q), C2(H2), C6(H6), C7(H7), C3(H3),
  CXF(HXF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co01 Co 0.500000 0.500000 0.500000 0.0311(2) Uani 1 4 d S T P . .
S002 S 0.65457(14) 0.500000 1.04220(16) 0.0773(5) Uani 1 2 d S T P . .
O003 O 0.3326(2) 0.25812(10) 0.4115(3) 0.0647(8) Uani 1 1 d . . . . .
N004 N 0.24443(18) 0.32877(10) 0.2683(3) 0.0380(6) Uani 1 1 d . . . . .
N005 N 0.5887(3) 0.500000 0.7347(4) 0.0410(9) Uani 1 2 d S T P . .
N006 N 0.40710(18) 0.43673(10) 0.5141(3) 0.0363(6) Uani 1 1 d . . . . .
O007 O 0.1567(2) 0.39941(11) 0.1248(3) 0.0671(8) Uani 1 1 d . . . . .
C008 C 0.3560(2) 0.40369(12) 0.3972(3) 0.0368(7) Uani 1 1 d . . . . .
H008 H 0.360428 0.408303 0.308866 0.044 Uiso 1 1 calc R U . . .
C009 C 0.2688(2) 0.27486(13) 0.2883(3) 0.0413(8) Uani 1 1 d . . . . .
C00A C 0.2149(2) 0.24024(12) 0.1545(3) 0.0392(7) Uani 1 1 d D . . . .
C00B C 0.6175(3) 0.500000 0.8644(5) 0.0378(10) Uani 1 2 d S T P . .
C00C C 0.2972(2) 0.36319(12) 0.3984(3) 0.0381(7) Uani 1 1 d . . . . .
C00D C 0.1379(2) 0.26148(12) 0.0165(3) 0.0406(8) Uani 1 1 d D . . . .
C00E C 0.1707(2) 0.35243(14) 0.1307(3) 0.0425(8) Uani 1 1 d . . . . .
C00F C 0.4000(3) 0.42940(14) 0.6357(4) 0.0476(8) Uani 1 1 d . . . . .
H00F H 0.435776 0.452779 0.720213 0.057 Uiso 1 1 calc R U . . .
C00G C 0.2398(3) 0.18746(13) 0.1654(4) 0.0486(8) Uani 1 1 d D . . . .
H00G H 0.292970 0.173709 0.258947 0.058 Uiso 1 1 calc R U . . .
C00H C 0.1156(2) 0.31573(13) 0.0012(3) 0.0434(8) Uani 1 1 d D . . . .
C00I C 0.3437(3) 0.38990(17) 0.6455(4) 0.0632(11) Uani 1 1 d . . . . .
H00I H 0.341183 0.385883 0.735577 0.076 Uiso 1 1 calc R U . . .
C00J C 0.2908(3) 0.35603(15) 0.5249(4) 0.0567(10) Uani 1 1 d . . . . .
H00J H 0.250774 0.328310 0.529186 0.068 Uiso 1 1 calc R U . . .
C00K C 0.0426(2) 0.33629(16) -0.1367(4) 0.0591(10) Uani 1 1 d D . . . .
H00K H 0.027872 0.373476 -0.147124 0.071 Uiso 1 1 calc R U . . .
C00L C 0.1880(3) 0.15354(15) 0.0406(4) 0.0614(10) Uani 1 1 d D . . . .
H00L H 0.205924 0.116842 0.048799 0.074 Uiso 1 1 calc R U . . .
C00M C 0.0852(2) 0.22709(14) -0.1098(3) 0.0531(9) Uani 1 1 d D . . . .
C00N C 0.1115(3) 0.17309(16) -0.0931(4) 0.0642(11) Uani 1 1 d D . . . .
H00N H 0.075271 0.149487 -0.176865 0.077 Uiso 1 1 calc R U . . .
C00P C -0.0095(3) 0.3021(2) -0.2609(4) 0.0742(13) Uani 1 1 d D . . . .
H00P H -0.060034 0.316205 -0.356215 0.089 Uiso 1 1 calc R U . . .
C00Q C 0.0110(3) 0.24900(19) -0.2474(4) 0.0690(12) Uani 1 1 d D . . . .
H00Q H -0.025839 0.226324 -0.333309 0.083 Uiso 1 1 calc R U . . .
N1 N 0.010(3) 0.4146(3) 0.502(5) 0.093(4) Uani 0.5 1 d . . P A -1
C2 C 0.1108(7) 0.4946(8) 0.3106(13) 0.109(3) Uani 0.5 1 d D . P A -1
H2 H 0.173643 0.501233 0.320487 0.131 Uiso 0.5 1 calc R U P A -1
C6 C 0.1059(6) 0.4642(4) 0.4175(11) 0.096(3) Uani 0.5 1 d D . P A -1
H6 H 0.165122 0.453202 0.507806 0.116 Uiso 0.5 1 calc R U P A -1
C5 C 0.0133(5) 0.4500(3) 0.3918(9) 0.0641(18) Uani 0.5 1 d D . P A -1
C7 C -0.0714(6) 0.4697(3) 0.2692(9) 0.079(2) Uani 0.5 1 d D . P A -1
H7 H -0.134950 0.460363 0.253421 0.095 Uiso 0.5 1 calc R U P A -1
C3 C -0.0651(7) 0.5032(7) 0.1682(9) 0.098(3) Uani 0.5 1 d D . P A -1
H3 H -0.124071 0.517619 0.083793 0.117 Uiso 0.5 1 calc R U P A -1
CXF C 0.0257(8) 0.5154(3) 0.1897(12) 0.105(3) Uani 0.5 1 d D . P A -1
HXF H 0.030320 0.538628 0.120194 0.126 Uiso 0.5 1 calc R U P A -1
O1 O 0.0842(16) 0.3993(7) 0.6046(14) 0.141(5) Uani 0.5 1 d . . P A -1
O2 O -0.0772(16) 0.4016(7) 0.4689(19) 0.131(4) Uani 0.5 1 d . . P A -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
Co01 N005 2.062(4) 5_666 y
Co01 N005 2.062(4) . y
Co01 N006 2.202(2) 6_565 y
Co01 N006 2.202(2) 5_666 y
Co01 N006 2.202(2) 2_656 y
Co01 N006 2.202(2) . y
S002 C00B 1.601(5) . ?
O003 C009 1.208(4) . ?
N004 C009 1.386(4) . ?
N004 C00C 1.435(4) . ?
N004 C00E 1.408(4) . ?
N005 C00B 1.162(5) . ?
N006 C008 1.328(4) . ?
N006 C00F 1.321(4) . ?
O007 C00E 1.190(4) . ?
C008 H008 0.9500 . ?
C008 C00C 1.372(4) . ?
C009 C00A 1.463(4) . ?
C00A C00D 1.403(4) . ?
C00A C00G 1.363(4) . ?
C00C C00J 1.363(5) . ?
C00D C00H 1.388(4) . ?
C00D C00M 1.410(4) . ?
C00E C00H 1.470(4) . ?
C00F H00F 0.9500 . ?
C00F C00I 1.360(5) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.392(4) . ?
C00H C00K 1.376(4) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.367(5) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00P 1.392(5) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.359(5) . ?
C00M C00N 1.395(5) . ?
C00M C00Q 1.393(5) . ?
C00N H00N 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.356(5) . ?
C00Q H00Q 0.9500 . ?
N1 C5 1.46(4) . ?
N1 O1 1.16(5) . ?
N1 O2 1.26(4) . ?
C2 H2 0.9500 . ?
C2 C6 1.367(9) . ?
C2 CXF 1.367(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.378(8) . ?
C5 C7 1.361(7) . ?
C7 H7 0.9500 . ?
C7 C3 1.373(9) . ?
C3 H3 0.9500 . ?
C3 CXF 1.355(8) . ?
CXF HXF 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
N005 Co01 N005 180.0 5_666 . y
N005 Co01 N006 90.51(10) . 5_666 y
N005 Co01 N006 89.49(10) . 6_565 y
N005 Co01 N006 90.50(10) 5_666 . y
N005 Co01 N006 90.51(10) 5_666 6_565 y
N005 Co01 N006 89.49(10) . . y
N005 Co01 N006 90.51(10) . 2_656 y
N005 Co01 N006 89.49(10) 5_666 5_666 y
N005 Co01 N006 89.49(10) 5_666 2_656 y
N006 Co01 N006 88.23(13) 5_666 6_565 y
N006 Co01 N006 91.77(13) . 6_565 y
N006 Co01 N006 180.0 6_565 2_656 y
N006 Co01 N006 180.0 . 5_666 y
N006 Co01 N006 88.23(13) . 2_656 y
N006 Co01 N006 91.77(13) 5_666 2_656 y
C009 N004 C00C 117.6(2) . . ?
C009 N004 C00E 125.2(3) . . ?
C00E N004 C00C 117.2(3) . . ?
C00B N005 Co01 164.3(4) . . ?
C008 N006 Co01 119.7(2) . . ?
C00F N006 Co01 122.9(2) . . ?
C00F N006 C008 117.4(3) . . ?
N006 C008 H008 118.6 . . ?
N006 C008 C00C 122.9(3) . . ?
C00C C008 H008 118.6 . . ?
O003 C009 N004 120.4(3) . . ?
O003 C009 C00A 122.5(3) . . ?
N004 C009 C00A 117.1(3) . . ?
C00D C00A C009 119.9(3) . . ?
C00G C00A C009 119.6(3) . . ?
C00G C00A C00D 120.5(3) . . ?
N005 C00B S002 178.6(4) . . ?
C008 C00C N004 119.9(3) . . ?
C00J C00C N004 121.0(3) . . ?
C00J C00C C008 119.1(3) . . ?
C00A C00D C00M 118.9(3) . . ?
C00H C00D C00A 121.2(3) . . ?
C00H C00D C00M 119.9(3) . . ?
N004 C00E C00H 115.8(3) . . ?
O007 C00E N004 119.9(3) . . ?
O007 C00E C00H 124.3(3) . . ?
N006 C00F H00F 118.5 . . ?
N006 C00F C00I 123.0(3) . . ?
C00I C00F H00F 118.5 . . ?
C00A C00G H00G 119.7 . . ?
C00A C00G C00L 120.5(3) . . ?
C00L C00G H00G 119.7 . . ?
C00D C00H C00E 120.7(3) . . ?
C00K C00H C00D 120.5(3) . . ?
C00K C00H C00E 118.8(3) . . ?
C00F C00I H00I 120.2 . . ?
C00F C00I C00J 119.6(3) . . ?
C00J C00I H00I 120.2 . . ?
C00C C00J C00I 118.1(3) . . ?
C00C C00J H00J 121.0 . . ?
C00I C00J H00J 121.0 . . ?
C00H C00K H00K 120.3 . . ?
C00H C00K C00P 119.4(4) . . ?
C00P C00K H00K 120.3 . . ?
C00G C00L H00L 120.1 . . ?
C00N C00L C00G 119.8(3) . . ?
C00N C00L H00L 120.1 . . ?
C00N C00M C00D 118.8(3) . . ?
C00Q C00M C00D 118.3(3) . . ?
C00Q C00M C00N 122.8(3) . . ?
C00L C00N C00M 121.4(3) . . ?
C00L C00N H00N 119.3 . . ?
C00M C00N H00N 119.3 . . ?
C00K C00P H00P 119.6 . . ?
C00Q C00P C00K 120.8(3) . . ?
C00Q C00P H00P 119.6 . . ?
C00M C00Q H00Q 119.4 . . ?
C00P C00Q C00M 121.1(3) . . ?
C00P C00Q H00Q 119.4 . . ?
O1 N1 C5 119(3) . . ?
O1 N1 O2 127(3) . . ?
O2 N1 C5 114(3) . . ?
C6 C2 H2 119.8 . . ?
CXF C2 H2 119.8 . . ?
CXF C2 C6 120.4(7) . . ?
C2 C6 H6 120.7 . . ?
C2 C6 C5 118.7(7) . . ?
C5 C6 H6 120.7 . . ?
C6 C5 N1 117.8(16) . . ?
C7 C5 N1 121.8(16) . . ?
C7 C5 C6 120.4(7) . . ?
C5 C7 H7 120.0 . . ?
C5 C7 C3 120.1(7) . . ?
C3 C7 H7 120.0 . . ?
C7 C3 H3 120.2 . . ?
CXF C3 C7 119.6(7) . . ?
CXF C3 H3 120.2 . . ?
C2 CXF HXF 119.8 . . ?
C3 CXF C2 120.5(8) . . ?
C3 CXF HXF 119.8 . . ?

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
Co01 N006 C008 C00C 179.6(2) . . . . ?
Co01 N006 C00F C00I -179.1(3) . . . . ?
O003 C009 C00A C00D 176.6(3) . . . . ?
O003 C009 C00A C00G -3.2(5) . . . . ?
N004 C009 C00A C00D -4.0(4) . . . . ?
N004 C009 C00A C00G 176.3(3) . . . . ?
N004 C00C C00J C00I 179.4(3) . . . . ?
N004 C00E C00H C00D -1.2(4) . . . . ?
N004 C00E C00H C00K -179.9(3) . . . . ?
N006 C008 C00C N004 -179.7(3) . . . . ?
N006 C008 C00C C00J -0.4(5) . . . . ?
N006 C00F C00I C00J -0.6(6) . . . . ?
O007 C00E C00H C00D 178.6(4) . . . . ?
O007 C00E C00H C00K -0.1(5) . . . . ?
C008 N006 C00F C00I 0.3(5) . . . . ?
C008 C00C C00J C00I 0.1(6) . . . . ?
C009 N004 C00C C008 117.3(3) . . . . ?
C009 N004 C00C C00J -62.0(4) . . . . ?
C009 N004 C00E O007 -178.7(3) . . . . ?
C009 N004 C00E C00H 1.1(4) . . . . ?
C009 C00A C00D C00H 4.0(5) . . . . ?
C009 C00A C00D C00M -178.3(3) . . . . ?
C009 C00A C00G C00L 178.5(3) . . . . ?
C00A C00D C00H C00E -1.4(5) . . . . ?
C00A C00D C00H C00K 177.3(3) . . . . ?
C00A C00D C00M C00N -0.1(5) . . . . ?
C00A C00D C00M C00Q -178.1(3) . . . . ?
C00A C00G C00L C00N -0.3(5) . . . . ?
C00C N004 C009 O003 -0.2(5) . . . . ?
C00C N004 C009 C00A -179.6(3) . . . . ?
C00C N004 C00E O007 2.3(5) . . . . ?
C00C N004 C00E C00H -177.9(3) . . . . ?
C00D C00A C00G C00L -1.3(5) . . . . ?
C00D C00H C00K C00P 0.5(5) . . . . ?
C00D C00M C00N C00L -1.5(6) . . . . ?
C00D C00M C00Q C00P 0.8(6) . . . . ?
C00E N004 C009 O003 -179.1(3) . . . . ?
C00E N004 C009 C00A 1.4(5) . . . . ?
C00E N004 C00C C008 -63.6(4) . . . . ?
C00E N004 C00C C00J 117.1(4) . . . . ?
C00E C00H C00K C00P 179.3(3) . . . . ?
C00F N006 C008 C00C 0.2(5) . . . . ?
C00F C00I C00J C00C 0.4(6) . . . . ?
C00G C00A C00D C00H -176.2(3) . . . . ?
C00G C00A C00D C00M 1.4(5) . . . . ?
C00G C00L C00N C00M 1.8(6) . . . . ?
C00H C00D C00M C00N 177.6(3) . . . . ?
C00H C00D C00M C00Q -0.4(5) . . . . ?
C00H C00K C00P C00Q -0.1(6) . . . . ?
C00K C00P C00Q C00M -0.6(7) . . . . ?
C00M C00D C00H C00E -179.0(3) . . . . ?
C00M C00D C00H C00K -0.3(5) . . . . ?
C00N C00M C00Q C00P -177.1(4) . . . . ?
C00Q C00M C00N C00L 176.4(4) . . . . ?
N1 C5 C7 C3 179.6(16) . . . . ?
C2 C6 C5 N1 176.0(17) . . . . ?
C2 C6 C5 C7 -5.8(16) . . . . ?
C6 C2 CXF C3 -5(3) . . . . ?
C6 C5 C7 C3 1.5(12) . . . . ?
C5 C7 C3 CXF 1.4(15) . . . . ?
C7 C3 CXF C2 0(2) . . . . ?
CXF C2 C6 C5 7(2) . . . . ?
O1 N1 C5 C6 -1(3) . . . . ?
O1 N1 C5 C7 -179.6(19) . . . . ?
O2 N1 C5 C6 -177.6(16) . . . . ?
O2 N1 C5 C7 4(3) . . . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 1995785'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2021-07-07 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H10 N2 O2'
_chemical_formula_sum            'C17 H10 N2 O2'
_chemical_formula_weight         274.27
_chemical_absolute_configuration ?
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   3.8466(2)
_cell_length_b                   15.6309(6)
_cell_length_c                   20.3882(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1225.86(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0563 before and 0.0525 after correction. The Ratio of minimum to maximum transmission is 0.9573. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.488
_diffrn_reflns_theta_min         2.791
_diffrn_ambient_temperature      105.82
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_standards_number         0
_reflns_Friedel_coverage         0.651
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2448
_reflns_number_total             2533
_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 (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 944 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.086
_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)+(0.0415P)²+0.3430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L)
;
_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
O001 O 0.9303(3) 0.64234(8) 0.47468(6) 0.0177(3) Uani 1 1 d . . . . .
O002 O 0.3640(4) 0.49826(8) 0.31208(6) 0.0218(3) Uani 1 1 d . . . . .
N003 N 0.6570(4) 0.56848(9) 0.39305(7) 0.0147(3) Uani 1 1 d . . . . .
N004 N 0.7511(4) 0.34457(10) 0.44840(8) 0.0207(3) Uani 1 1 d . . . . .
C005 C 0.7464(5) 0.71005(11) 0.30826(8) 0.0141(3) Uani 1 1 d . . . . .
C006 C 0.8596(5) 0.71562(11) 0.37395(8) 0.0146(4) Uani 1 1 d . . . . .
C007 C 0.5233(5) 0.56160(11) 0.32882(8) 0.0148(4) Uani 1 1 d . . . . .
C008 C 0.8236(5) 0.64185(11) 0.41868(8) 0.0139(3) Uani 1 1 d . . . . .
C009 C 0.5849(5) 0.63513(11) 0.28453(8) 0.0150(4) Uani 1 1 d . . . . .
C00A C 0.7932(5) 0.78109(11) 0.26564(9) 0.0166(4) Uani 1 1 d . . . . .
C00B C 0.6324(5) 0.49418(11) 0.43516(8) 0.0149(4) Uani 1 1 d . . . . .
C00C C 0.9533(5) 0.85611(12) 0.29083(9) 0.0192(4) Uani 1 1 d . . . . .
H00C H 0.986605 0.904155 0.262997 0.023 Uiso 1 1 calc R . . . .
C00D C 0.5238(5) 0.70014(12) 0.17775(9) 0.0198(4) Uani 1 1 d . . . . .
H00D H 0.449192 0.696345 0.133424 0.024 Uiso 1 1 calc R . . . .
C00E C 1.0601(5) 0.85986(11) 0.35484(9) 0.0201(4) Uani 1 1 d . . . . .
H00E H 1.165463 0.910633 0.370981 0.024 Uiso 1 1 calc R . . . .
C00F C 0.4770(5) 0.63009(12) 0.22004(8) 0.0178(4) Uani 1 1 d . . . . .
H00F H 0.370943 0.579203 0.204252 0.021 Uiso 1 1 calc R . . . .
C00G C 0.7653(5) 0.41666(11) 0.41329(9) 0.0179(4) Uani 1 1 d . . . . .
H00G H 0.871689 0.414797 0.371259 0.022 Uiso 1 1 calc R . . . .
C00H C 1.0156(5) 0.78956(11) 0.39692(8) 0.0165(4) Uani 1 1 d . . . . .
H00H H 1.092636 0.792765 0.441121 0.020 Uiso 1 1 calc R . . . .
C00I C 0.6763(5) 0.77383(12) 0.19995(9) 0.0185(4) Uani 1 1 d . . . . .
H00I H 0.704230 0.820816 0.170859 0.022 Uiso 1 1 calc R . . . .
C00J C 0.4819(5) 0.49886(11) 0.49663(9) 0.0174(4) Uani 1 1 d . . . . .
H00J H 0.387130 0.550943 0.512654 0.021 Uiso 1 1 calc R . . . .
C00K C 0.6071(5) 0.34956(12) 0.50812(9) 0.0212(4) Uani 1 1 d . . . . .
H00K H 0.595599 0.299053 0.533949 0.025 Uiso 1 1 calc R . . . .
C00L C 0.4741(5) 0.42471(12) 0.53412(9) 0.0200(4) Uani 1 1 d . . . . .
H00L H 0.378809 0.425464 0.577100 0.024 Uiso 1 1 calc R . . . .


_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
O001 C008 1.213(2) . ?
O002 C007 1.213(2) . ?
N003 C007 1.411(2) . ?
N003 C008 1.414(2) . ?
N003 C00B 1.447(2) . ?
N004 C00G 1.336(2) . ?
N004 C00K 1.340(3) . ?
C005 C006 1.411(2) . ?
C005 C009 1.411(2) . ?
C005 C00A 1.421(2) . ?
C006 C008 1.477(2) . ?
C006 C00H 1.384(2) . ?
C007 C009 1.481(2) . ?
C009 C00F 1.381(2) . ?
C00A C00C 1.421(3) . ?
C00A C00I 1.417(2) . ?
C00B C00G 1.389(2) . ?
C00B C00J 1.383(2) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.369(3) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.405(3) . ?
C00D C00I 1.370(3) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.405(2) . ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00L 1.389(2) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.387(3) . ?
C00L H00L 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
C007 N003 C008 124.75(14) . . ?
C007 N003 C00B 117.75(14) . . ?
C008 N003 C00B 117.47(13) . . ?
C00G N004 C00K 117.06(16) . . ?
C006 C005 C009 120.83(15) . . ?
C006 C005 C00A 119.54(16) . . ?
C009 C005 C00A 119.63(15) . . ?
C005 C006 C008 120.61(15) . . ?
C00H C006 C005 120.43(16) . . ?
C00H C006 C008 118.93(15) . . ?
O002 C007 N003 120.48(15) . . ?
O002 C007 C009 122.86(16) . . ?
N003 C007 C009 116.66(15) . . ?
O001 C008 N003 120.41(15) . . ?
O001 C008 C006 123.00(16) . . ?
N003 C008 C006 116.59(14) . . ?
C005 C009 C007 120.36(15) . . ?
C00F C009 C005 120.41(16) . . ?
C00F C009 C007 119.23(16) . . ?
C00C C00A C005 118.60(16) . . ?
C00I C00A C005 118.36(16) . . ?
C00I C00A C00C 123.04(16) . . ?
C00G C00B N003 119.05(15) . . ?
C00J C00B N003 121.51(15) . . ?
C00J C00B C00G 119.43(16) . . ?
C00A C00C H00C 119.7 . . ?
C00E C00C C00A 120.66(17) . . ?
C00E C00C H00C 119.7 . . ?
C00F C00D H00D 119.8 . . ?
C00I C00D H00D 119.8 . . ?
C00I C00D C00F 120.49(16) . . ?
C00C C00E H00E 119.6 . . ?
C00C C00E C00H 120.80(17) . . ?
C00H C00E H00E 119.6 . . ?
C009 C00F C00D 120.08(17) . . ?
C009 C00F H00F 120.0 . . ?
C00D C00F H00F 120.0 . . ?
N004 C00G C00B 123.28(17) . . ?
N004 C00G H00G 118.4 . . ?
C00B C00G H00G 118.4 . . ?
C006 C00H C00E 119.97(16) . . ?
C006 C00H H00H 120.0 . . ?
C00E C00H H00H 120.0 . . ?
C00A C00I H00I 119.5 . . ?
C00D C00I C00A 121.02(16) . . ?
C00D C00I H00I 119.5 . . ?
C00B C00J H00J 121.2 . . ?
C00B C00J C00L 117.64(16) . . ?
C00L C00J H00J 121.2 . . ?
N004 C00K H00K 118.3 . . ?
N004 C00K C00L 123.31(16) . . ?
C00L C00K H00K 118.3 . . ?
C00J C00L H00L 120.4 . . ?
C00K C00L C00J 119.26(16) . . ?
C00K C00L H00L 120.4 . . ?

_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_SAMM-5-Co-NCSOX
_database_code_depnum_ccdc_archive 'CCDC 1995789'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H40 Co N10 O8 S2, 2(C8 H10)'
_chemical_formula_sum            'C86 H60 Co N10 O8 S2'
_chemical_formula_weight         1484.49
_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                   8.9800(2)
_cell_length_b                   13.9351(3)
_cell_length_c                   15.8237(3)
_cell_angle_alpha                110.5340(10)
_cell_angle_beta                 97.7010(10)
_cell_angle_gamma                93.6120(10)
_cell_volume                     1824.64(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0518 before and 0.0420 after correction. The Ratio of minimum to maximum transmission is 0.9581. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             769
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31414
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_temperature      299.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5431
_reflns_number_total             6441
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.016
_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)+(0.0437P)²+0.8955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00I(H00I), C00S(H00S), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F), C01H(H01H)
2.b Idealised Me refined as rotating group:
 C01G(H01A,H01C,H01G), C01I(H01I,H01J,H01K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co01 Co 1.000000 0.500000 1.000000 0.03493(12) Uani 1 2 d S T P . .
S002 S 0.99129(11) 0.65915(8) 0.77918(7) 0.0976(3) Uani 1 1 d . . . . .
O003 O 1.16473(19) 0.27881(14) 0.67251(11) 0.0647(5) Uani 1 1 d . . . . .
N004 N 1.05032(19) 0.34307(13) 0.92198(11) 0.0418(4) Uani 1 1 d . . . . .
O005 O 0.6413(2) 0.26591(13) 0.66972(11) 0.0634(5) Uani 1 1 d . . . . .
N006 N 0.75716(18) 0.44611(13) 0.94453(11) 0.0394(4) Uani 1 1 d . . . . .
N007 N 0.98187(19) 0.16512(13) 0.68203(11) 0.0402(4) Uani 1 1 d . . . . .
N008 N 1.02133(19) 0.54396(14) 0.89066(11) 0.0446(4) Uani 1 1 d . . . . .
N009 N 0.50298(18) 0.39670(13) 0.72805(11) 0.0391(4) Uani 1 1 d . . . . .
O00A O 0.3750(2) 0.53169(15) 0.79000(11) 0.0720(5) Uani 1 1 d . . . . .
O00B O 0.8100(2) 0.04366(15) 0.69038(12) 0.0742(5) Uani 1 1 d . . . . .
C00C C 0.4034(2) 0.39687(16) 0.55239(14) 0.0406(5) Uani 1 1 d . . . . .
C00D C 0.3579(2) 0.47019(17) 0.62851(15) 0.0440(5) Uani 1 1 d . . . . .
C00E C 1.0081(2) 0.30114(17) 0.83128(14) 0.0419(5) Uani 1 1 d . . . . .
H00E H 0.961880 0.341000 0.801431 0.050 Uiso 1 1 calc R . . . .
C00F C 0.6980(2) 0.44159(16) 0.86096(13) 0.0404(5) Uani 1 1 d . . . . .
H00F H 0.757937 0.469544 0.829772 0.048 Uiso 1 1 calc R . . . .
C00G C 0.5538(2) 0.39802(16) 0.81867(13) 0.0390(5) Uani 1 1 d . . . . .
C00H C 0.8729(2) 0.10587(15) 0.49370(14) 0.0398(5) Uani 1 1 d . . . . .
C00I C 0.6662(2) 0.40798(17) 0.98880(15) 0.0459(5) Uani 1 1 d . . . . .
H00I H 0.703709 0.411344 1.047602 0.055 Uiso 1 1 calc R . . . .
C00J C 1.0295(2) 0.20206(16) 0.77960(14) 0.0409(5) Uani 1 1 d . . . . .
C00K C 0.8136(3) 0.08007(18) 0.39970(15) 0.0494(5) Uani 1 1 d . . . . .
C00L C 0.9932(2) 0.18576(16) 0.53589(14) 0.0420(5) Uani 1 1 d . . . . .
C00M C 0.8097(2) 0.05308(16) 0.54396(15) 0.0439(5) Uani 1 1 d . . . . .
C00N C 0.4972(2) 0.32299(16) 0.56312(14) 0.0424(5) Uani 1 1 d . . . . .
C00O C 1.0117(2) 0.59106(18) 0.84317(14) 0.0443(5) Uani 1 1 d . . . . .
C00P C 0.8631(3) 0.08382(17) 0.64305(15) 0.0468(5) Uani 1 1 d . . . . .
C00Q C 0.4084(2) 0.47121(17) 0.72123(15) 0.0455(5) Uani 1 1 d . . . . .
C00R C 1.0561(2) 0.21499(17) 0.63365(14) 0.0436(5) Uani 1 1 d . . . . .
C00S C 1.1163(2) 0.28337(18) 0.96324(15) 0.0484(5) Uani 1 1 d . . . . .
H00S H 1.146907 0.310867 1.026372 0.058 Uiso 1 1 calc R . . . .
C00T C 0.5545(2) 0.32394(17) 0.65498(14) 0.0430(5) Uani 1 1 d . . . . .
C00U C 0.3516(2) 0.39542(19) 0.46316(15) 0.0495(6) Uani 1 1 d . . . . .
C00V C 1.0959(3) 0.14179(19) 0.82304(16) 0.0543(6) Uani 1 1 d . . . . .
H00V H 1.110479 0.074235 0.790064 0.065 Uiso 1 1 calc R . . . .
C00W C 0.5199(3) 0.3641(2) 0.95086(17) 0.0562(6) Uani 1 1 d . . . . .
H00W H 0.460491 0.338732 0.983925 0.067 Uiso 1 1 calc R . . . .
C00X C 0.2650(3) 0.5405(2) 0.61639(18) 0.0612(6) Uani 1 1 d . . . . .
H00X H 0.235191 0.588814 0.666807 0.073 Uiso 1 1 calc R . . . .
C00Y C 0.4615(2) 0.35792(19) 0.86382(16) 0.0522(6) Uani 1 1 d . . . . .
H00Y H 0.363227 0.327730 0.836610 0.063 Uiso 1 1 calc R . . . .
C00Z C 1.0520(3) 0.2369(2) 0.48621(17) 0.0612(7) Uani 1 1 d . . . . .
H00Z H 1.131992 0.289161 0.514301 0.073 Uiso 1 1 calc R . . . .
C010 C 0.8770(3) 0.1361(2) 0.35171(16) 0.0627(7) Uani 1 1 d . . . . .
H010 H 0.838043 0.120856 0.290358 0.075 Uiso 1 1 calc R . . . .
C011 C 0.6915(3) 0.0008(2) 0.35941(17) 0.0635(7) Uani 1 1 d . . . . .
H011 H 0.649589 -0.016119 0.298251 0.076 Uiso 1 1 calc R . . . .
C012 C 1.1403(3) 0.1840(2) 0.91656(16) 0.0590(6) Uani 1 1 d . . . . .
H012 H 1.186240 0.145250 0.947734 0.071 Uiso 1 1 calc R . . . .
C013 C 0.9936(3) 0.2117(2) 0.39351(18) 0.0710(8) Uani 1 1 d . . . . .
H013 H 1.035140 0.247074 0.360494 0.085 Uiso 1 1 calc R . . . .
C014 C 0.6344(3) -0.0510(2) 0.40853(19) 0.0704(8) Uani 1 1 d . . . . .
H014 H 0.555493 -0.103984 0.380330 0.084 Uiso 1 1 calc R . . . .
C015 C 0.3941(3) 0.3191(2) 0.38792(17) 0.0637(7) Uani 1 1 d . . . . .
H015 H 0.361072 0.317554 0.329144 0.076 Uiso 1 1 calc R . . . .
C016 C 0.6933(3) -0.02517(19) 0.50161(18) 0.0608(7) Uani 1 1 d . . . . .
H016 H 0.653380 -0.061194 0.534635 0.073 Uiso 1 1 calc R . . . .
C017 C 0.5357(3) 0.2498(2) 0.48772(16) 0.0578(6) Uani 1 1 d . . . . .
H017 H 0.597600 0.201320 0.495157 0.069 Uiso 1 1 calc R . . . .
C018 C 0.2569(3) 0.4696(2) 0.45442(19) 0.0633(7) Uani 1 1 d . . . . .
H018 H 0.222447 0.470217 0.396539 0.076 Uiso 1 1 calc R . . . .
C019 C 0.2151(3) 0.5398(2) 0.5285(2) 0.0694(7) Uani 1 1 d . . . . .
H019 H 0.152709 0.587969 0.520983 0.083 Uiso 1 1 calc R . . . .
C01A C 0.6768(4) 0.9168(3) 0.87001(19) 0.0803(9) Uani 1 1 d . . . . .
C01B C 0.4823(3) 0.2476(2) 0.39945(17) 0.0690(7) Uani 1 1 d . . . . .
H01B H 0.507431 0.197026 0.348698 0.083 Uiso 1 1 calc R . . . .
C01C C 0.5788(6) 0.9897(3) 0.8785(2) 0.0948(11) Uani 1 1 d . . . . .
C01D C 0.6206(7) 0.8186(3) 0.8612(2) 0.1131(14) Uani 1 1 d . . . . .
H01D H 0.686368 0.768571 0.855497 0.136 Uiso 1 1 calc R . . . .
C01E C 0.4696(9) 0.7927(4) 0.8607(3) 0.142(2) Uani 1 1 d . . . . .
H01E H 0.431906 0.726348 0.854102 0.171 Uiso 1 1 calc R . . . .
C01F C 0.3786(7) 0.8687(8) 0.8701(3) 0.158(3) Uani 1 1 d . . . . .
H01F H 0.276226 0.853035 0.869815 0.190 Uiso 1 1 calc R . . . .
C01G C 0.8411(6) 0.9383(4) 0.8685(3) 0.1460(18) Uani 1 1 d . . . . .
H01A H 0.853467 0.946037 0.811873 0.219 Uiso 1 1 calc GR . . . .
H01C H 0.892569 0.881914 0.874156 0.219 Uiso 1 1 calc GR . . . .
H01G H 0.883028 1.000650 0.918671 0.219 Uiso 1 1 calc GR . . . .
C01H C 0.4292(7) 0.9653(6) 0.8799(3) 0.140(2) Uani 1 1 d . . . . .
H01H H 0.363198 1.015400 0.887515 0.167 Uiso 1 1 calc R . . . .
C01I C 0.6367(8) 1.0976(3) 0.8878(3) 0.179(3) Uani 1 1 d . . . . .
H01I H 0.723768 1.123084 0.935272 0.268 Uiso 1 1 calc GR . . . .
H01J H 0.558981 1.141917 0.903175 0.268 Uiso 1 1 calc GR . . . .
H01K H 0.664265 1.096550 0.830953 0.268 Uiso 1 1 calc GR . . . .


_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
Co01 N004 2.2115(17) 2_767 ?
Co01 N004 2.2115(17) . ?
Co01 N006 2.2155(16) 2_767 ?
Co01 N006 2.2155(16) . ?
Co01 N008 2.0551(17) 2_767 ?
Co01 N008 2.0551(17) . ?
S002 C00O 1.614(2) . ?
O003 C00R 1.211(3) . ?
N004 C00E 1.335(3) . ?
N004 C00S 1.345(3) . ?
O005 C00T 1.216(3) . ?
N006 C00F 1.336(2) . ?
N006 C00I 1.342(3) . ?
N007 C00J 1.439(3) . ?
N007 C00P 1.408(3) . ?
N007 C00R 1.401(3) . ?
N008 C00O 1.157(3) . ?
N009 C00G 1.439(2) . ?
N009 C00Q 1.406(3) . ?
N009 C00T 1.400(3) . ?
O00A C00Q 1.209(3) . ?
O00B C00P 1.207(3) . ?
C00C C00D 1.408(3) . ?
C00C C00N 1.412(3) . ?
C00C C00U 1.419(3) . ?
C00D C00Q 1.471(3) . ?
C00D C00X 1.373(3) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.376(3) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.370(3) . ?
C00G C00Y 1.375(3) . ?
C00H C00K 1.419(3) . ?
C00H C00L 1.409(3) . ?
C00H C00M 1.405(3) . ?
C00I H00I 0.9300 . ?
C00I C00W 1.375(3) . ?
C00J C00V 1.375(3) . ?
C00K C010 1.409(3) . ?
C00K C011 1.412(3) . ?
C00L C00R 1.474(3) . ?
C00L C00Z 1.365(3) . ?
C00M C00P 1.474(3) . ?
C00M C016 1.373(3) . ?
C00N C00T 1.471(3) . ?
C00N C017 1.373(3) . ?
C00S H00S 0.9300 . ?
C00S C012 1.369(3) . ?
C00U C015 1.407(4) . ?
C00U C018 1.410(4) . ?
C00V H00V 0.9300 . ?
C00V C012 1.377(3) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.377(3) . ?
C00X H00X 0.9300 . ?
C00X C019 1.399(4) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.400(3) . ?
C010 H010 0.9300 . ?
C010 C013 1.353(4) . ?
C011 H011 0.9300 . ?
C011 C014 1.357(4) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C016 1.405(4) . ?
C015 H015 0.9300 . ?
C015 C01B 1.356(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01B 1.404(3) . ?
C018 H018 0.9300 . ?
C018 C019 1.354(4) . ?
C019 H019 0.9300 . ?
C01A C01C 1.369(5) . ?
C01A C01D 1.381(5) . ?
C01A C01G 1.492(6) . ?
C01B H01B 0.9300 . ?
C01C C01H 1.369(7) . ?
C01C C01I 1.510(6) . ?
C01D H01D 0.9300 . ?
C01D C01E 1.379(7) . ?
C01E H01E 0.9300 . ?
C01E C01F 1.357(8) . ?
C01F H01F 0.9300 . ?
C01F C01H 1.343(8) . ?
C01G H01A 0.9600 . ?
C01G H01C 0.9600 . ?
C01G H01G 0.9600 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9600 . ?
C01I H01J 0.9600 . ?
C01I H01K 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
N004 Co01 N004 180.00(8) 2_767 . ?
N004 Co01 N006 91.82(6) . 2_767 ?
N004 Co01 N006 91.82(6) 2_767 . ?
N004 Co01 N006 88.18(6) 2_767 2_767 ?
N004 Co01 N006 88.18(6) . . ?
N006 Co01 N006 180.0 . 2_767 ?
N008 Co01 N004 89.58(7) . 2_767 ?
N008 Co01 N004 89.58(7) 2_767 . ?
N008 Co01 N004 90.42(7) . . ?
N008 Co01 N004 90.42(7) 2_767 2_767 ?
N008 Co01 N006 89.80(6) . 2_767 ?
N008 Co01 N006 89.80(6) 2_767 . ?
N008 Co01 N006 90.20(6) 2_767 2_767 ?
N008 Co01 N006 90.20(6) . . ?
N008 Co01 N008 180.0 . 2_767 ?
C00E N004 Co01 120.83(14) . . ?
C00E N004 C00S 116.86(19) . . ?
C00S N004 Co01 122.20(14) . . ?
C00F N006 Co01 120.83(13) . . ?
C00F N006 C00I 116.72(17) . . ?
C00I N006 Co01 122.18(13) . . ?
C00P N007 C00J 117.82(17) . . ?
C00R N007 C00J 116.89(16) . . ?
C00R N007 C00P 125.27(18) . . ?
C00O N008 Co01 160.41(18) . . ?
C00Q N009 C00G 116.54(17) . . ?
C00T N009 C00G 117.77(17) . . ?
C00T N009 C00Q 125.67(17) . . ?
C00D C00C C00N 121.04(19) . . ?
C00D C00C C00U 119.7(2) . . ?
C00N C00C C00U 119.2(2) . . ?
C00C C00D C00Q 120.24(19) . . ?
C00X C00D C00C 120.1(2) . . ?
C00X C00D C00Q 119.7(2) . . ?
N004 C00E H00E 118.2 . . ?
N004 C00E C00J 123.51(19) . . ?
C00J C00E H00E 118.2 . . ?
N006 C00F H00F 118.2 . . ?
N006 C00F C00G 123.59(19) . . ?
C00G C00F H00F 118.2 . . ?
C00F C00G N009 118.59(18) . . ?
C00F C00G C00Y 119.51(19) . . ?
C00Y C00G N009 121.90(18) . . ?
C00L C00H C00K 119.3(2) . . ?
C00M C00H C00K 119.88(19) . . ?
C00M C00H C00L 120.81(19) . . ?
N006 C00I H00I 118.6 . . ?
N006 C00I C00W 122.7(2) . . ?
C00W C00I H00I 118.6 . . ?
C00E C00J N007 118.93(18) . . ?
C00V C00J N007 122.22(19) . . ?
C00V C00J C00E 118.8(2) . . ?
C010 C00K C00H 118.6(2) . . ?
C010 C00K C011 123.2(2) . . ?
C011 C00K C00H 118.2(2) . . ?
C00H C00L C00R 120.52(19) . . ?
C00Z C00L C00H 120.0(2) . . ?
C00Z C00L C00R 119.5(2) . . ?
C00H C00M C00P 120.45(18) . . ?
C016 C00M C00H 120.1(2) . . ?
C016 C00M C00P 119.4(2) . . ?
C00C C00N C00T 120.30(19) . . ?
C017 C00N C00C 120.1(2) . . ?
C017 C00N C00T 119.6(2) . . ?
N008 C00O S002 177.2(2) . . ?
N007 C00P C00M 116.35(18) . . ?
O00B C00P N007 120.1(2) . . ?
O00B C00P C00M 123.5(2) . . ?
N009 C00Q C00D 116.34(19) . . ?
O00A C00Q N009 119.3(2) . . ?
O00A C00Q C00D 124.3(2) . . ?
O003 C00R N007 120.11(19) . . ?
O003 C00R C00L 123.60(19) . . ?
N007 C00R C00L 116.29(18) . . ?
N004 C00S H00S 118.5 . . ?
N004 C00S C012 123.0(2) . . ?
C012 C00S H00S 118.5 . . ?
O005 C00T N009 119.78(19) . . ?
O005 C00T C00N 123.9(2) . . ?
N009 C00T C00N 116.30(19) . . ?
C015 C00U C00C 118.7(2) . . ?
C015 C00U C018 123.3(2) . . ?
C018 C00U C00C 118.0(2) . . ?
C00J C00V H00V 120.8 . . ?
C00J C00V C012 118.4(2) . . ?
C012 C00V H00V 120.8 . . ?
C00I C00W H00W 120.0 . . ?
C00I C00W C00Y 119.9(2) . . ?
C00Y C00W H00W 120.0 . . ?
C00D C00X H00X 119.9 . . ?
C00D C00X C019 120.3(2) . . ?
C019 C00X H00X 119.9 . . ?
C00G C00Y C00W 117.5(2) . . ?
C00G C00Y H00Y 121.2 . . ?
C00W C00Y H00Y 121.2 . . ?
C00L C00Z H00Z 119.6 . . ?
C00L C00Z C013 120.8(2) . . ?
C013 C00Z H00Z 119.6 . . ?
C00K C010 H010 119.5 . . ?
C013 C010 C00K 121.0(2) . . ?
C013 C010 H010 119.5 . . ?
C00K C011 H011 119.5 . . ?
C014 C011 C00K 121.0(2) . . ?
C014 C011 H011 119.5 . . ?
C00S C012 C00V 119.4(2) . . ?
C00S C012 H012 120.3 . . ?
C00V C012 H012 120.3 . . ?
C00Z C013 H013 119.8 . . ?
C010 C013 C00Z 120.3(2) . . ?
C010 C013 H013 119.8 . . ?
C011 C014 H014 119.7 . . ?
C011 C014 C016 120.6(2) . . ?
C016 C014 H014 119.7 . . ?
C00U C015 H015 119.4 . . ?
C01B C015 C00U 121.3(2) . . ?
C01B C015 H015 119.4 . . ?
C00M C016 C014 120.2(2) . . ?
C00M C016 H016 119.9 . . ?
C014 C016 H016 119.9 . . ?
C00N C017 H017 119.8 . . ?
C00N C017 C01B 120.5(2) . . ?
C01B C017 H017 119.8 . . ?
C00U C018 H018 119.3 . . ?
C019 C018 C00U 121.4(2) . . ?
C019 C018 H018 119.3 . . ?
C00X C019 H019 119.7 . . ?
C018 C019 C00X 120.6(2) . . ?
C018 C019 H019 119.7 . . ?
C01C C01A C01D 118.5(4) . . ?
C01C C01A C01G 122.9(4) . . ?
C01D C01A C01G 118.5(4) . . ?
C015 C01B C017 120.3(2) . . ?
C015 C01B H01B 119.9 . . ?
C017 C01B H01B 119.9 . . ?
C01A C01C C01H 120.1(4) . . ?
C01A C01C C01I 119.7(5) . . ?
C01H C01C C01I 120.1(5) . . ?
C01A C01D H01D 119.1 . . ?
C01E C01D C01A 121.8(5) . . ?
C01E C01D H01D 119.1 . . ?
C01D C01E H01E 121.6 . . ?
C01F C01E C01D 116.9(6) . . ?
C01F C01E H01E 121.6 . . ?
C01E C01F H01F 118.4 . . ?
C01H C01F C01E 123.1(7) . . ?
C01H C01F H01F 118.4 . . ?
C01A C01G H01A 109.5 . . ?
C01A C01G H01C 109.5 . . ?
C01A C01G H01G 109.5 . . ?
H01A C01G H01C 109.5 . . ?
H01A C01G H01G 109.5 . . ?
H01C C01G H01G 109.5 . . ?
C01C C01H H01H 120.2 . . ?
C01F C01H C01C 119.6(6) . . ?
C01F C01H H01H 120.2 . . ?
C01C C01I H01I 109.5 . . ?
C01C C01I H01J 109.5 . . ?
C01C C01I H01K 109.5 . . ?
H01I C01I H01J 109.5 . . ?
H01I C01I H01K 109.5 . . ?
H01J C01I H01K 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_SAMM-5-Co-NCSafterremovalofOX
_database_code_depnum_ccdc_archive 'CCDC 1995796'
loop_
_audit_author_name
_audit_author_address
'Shi-Qiang Wang'
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2020-04-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H40 Co N10 O8 S2'
_chemical_formula_sum            'C70 H40 Co N10 O8 S2'
_chemical_formula_weight         1272.17
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.7256(10)
_cell_length_b                   23.640(3)
_cell_length_c                   15.7191(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.870(4)
_cell_angle_gamma                90
_cell_volume                     2828.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0546 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.9347.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            98379
_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         31.565
_diffrn_reflns_theta_min         2.768
_diffrn_ambient_temperature      298.01
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7329
_reflns_number_total             9468
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         9468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.106
_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)+(0.0486P)²+1.2044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00L(H00L), C00M(H00M), C00S(H00S), C00T(H00T),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A)
;
_atom_sites_solution_hydrogens   geom
_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
Co01 Co 0.5000 0.5000 0.5000 0.02983(8) Uani 1 2 d S T P . .
S002 S 0.03774(8) 0.50755(3) 0.25350(3) 0.05887(16) Uani 1 1 d . . . . .
O003 O 0.8110(2) 0.31168(6) 0.61876(9) 0.0531(4) Uani 1 1 d . . . . .
N004 N 0.37375(18) 0.44173(5) 0.58115(8) 0.0314(3) Uani 1 1 d . . . . .
O005 O 0.6040(2) 0.23257(6) 0.35697(9) 0.0585(4) Uani 1 1 d . . . . .
O006 O 0.4626(2) 0.45894(6) 0.84395(9) 0.0594(4) Uani 1 1 d . . . . .
O007 O 0.4821(2) 0.28090(6) 0.73803(9) 0.0592(4) Uani 1 1 d . . . . .
N008 N 0.47071(19) 0.36963(6) 0.79151(8) 0.0333(3) Uani 1 1 d . . . . .
N009 N 0.2885(2) 0.49314(7) 0.40128(10) 0.0413(3) Uani 1 1 d . . . . .
N00A N 0.71171(19) 0.27251(6) 0.48705(9) 0.0340(3) Uani 1 1 d . . . . .
N00B N 0.6325(2) 0.42523(6) 0.44481(9) 0.0360(3) Uani 1 1 d . . . . .
C00C C 0.3733(2) 0.38788(6) 0.70964(9) 0.0315(3) Uani 1 1 d . . . . .
C00D C 0.7340(2) 0.16431(7) 0.56398(10) 0.0313(3) Uani 1 1 d . . . . .
C00E C 0.7484(2) 0.10998(7) 0.60238(11) 0.0385(4) Uani 1 1 d . . . . .
C00F C 0.5204(2) 0.31263(7) 0.79874(11) 0.0365(3) Uani 1 1 d . . . . .
C00G C 0.6488(2) 0.33228(8) 0.95245(11) 0.0385(4) Uani 1 1 d . . . . .
C00H C 0.4558(2) 0.42170(7) 0.65741(10) 0.0334(3) Uani 1 1 d . . . . .
H00H H 0.5732 0.4310 0.6758 0.040 Uiso 1 1 calc R . . . .
C00I C 0.7883(2) 0.21217(7) 0.61493(10) 0.0327(3) Uani 1 1 d . . . . .
C00J C 0.1830(2) 0.49882(7) 0.33993(10) 0.0346(3) Uani 1 1 d . . . . .
C00K C 0.2048(2) 0.42693(7) 0.55647(10) 0.0351(3) Uani 1 1 d . . . . .
H00K H 0.1453 0.4404 0.5039 0.042 Uiso 1 1 calc R . . . .
C00L C 0.6305(2) 0.37303(7) 0.47778(11) 0.0346(3) Uani 1 1 d . . . . .
H00L H 0.5706 0.3672 0.5235 0.041 Uiso 1 1 calc R . . . .
C00M C 0.2013(2) 0.37232(8) 0.68347(11) 0.0404(4) Uani 1 1 d . . . . .
H00M H 0.1443 0.3488 0.7173 0.048 Uiso 1 1 calc R . . . .
C00N C 0.6556(2) 0.22578(7) 0.43372(11) 0.0363(3) Uani 1 1 d . . . . .
C00O C 0.6174(2) 0.29423(8) 0.88327(11) 0.0372(4) Uani 1 1 d . . . . .
C00P C 0.7135(2) 0.32736(7) 0.44689(11) 0.0348(3) Uani 1 1 d . . . . .
C00Q C 0.5981(2) 0.38936(8) 0.94247(11) 0.0409(4) Uani 1 1 d . . . . .
C00R C 0.6647(2) 0.16978(7) 0.47528(10) 0.0328(3) Uani 1 1 d . . . . .
C00S C 0.1157(2) 0.39284(8) 0.60500(12) 0.0428(4) Uani 1 1 d . . . . .
H00S H -0.0013 0.3836 0.5853 0.051 Uiso 1 1 calc R . . . .
C00T C 0.8563(3) 0.20623(8) 0.70132(11) 0.0436(4) Uani 1 1 d . . . . .
H00T H 0.8918 0.2380 0.7347 0.052 Uiso 1 1 calc R . . . .
C00U C 0.5073(2) 0.41044(7) 0.85789(11) 0.0388(4) Uani 1 1 d . . . . .
C00V C 0.7732(2) 0.26910(7) 0.57724(10) 0.0352(3) Uani 1 1 d . . . . .
C00W C 0.7198(3) 0.43227(8) 0.37880(12) 0.0455(4) Uani 1 1 d . . . . .
H00W H 0.7217 0.4681 0.3547 0.055 Uiso 1 1 calc R . . . .
C00X C 0.8015(3) 0.33531(8) 0.37873(13) 0.0456(4) Uani 1 1 d . . . . .
H00X H 0.8562 0.3052 0.3559 0.055 Uiso 1 1 calc R . . . .
C00Y C 0.8719(3) 0.15225(9) 0.73897(12) 0.0501(5) Uani 1 1 d . . . . .
H00Y H 0.9179 0.1485 0.7974 0.060 Uiso 1 1 calc R . . . .
C00Z C 0.8065(3) 0.38927(9) 0.34494(13) 0.0512(5) Uani 1 1 d . . . . .
H00Z H 0.8677 0.3963 0.3000 0.061 Uiso 1 1 calc R . . . .
C010 C 0.6903(3) 0.06262(8) 0.55068(13) 0.0502(5) Uani 1 1 d . . . . .
H010 H 0.6997 0.0267 0.5750 0.060 Uiso 1 1 calc R . . . .
C011 C 0.6072(3) 0.12259(8) 0.42711(12) 0.0437(4) Uani 1 1 d . . . . .
H011 H 0.5591 0.1264 0.3690 0.052 Uiso 1 1 calc R . . . .
C012 C 0.8206(3) 0.10524(8) 0.69097(12) 0.0481(5) Uani 1 1 d . . . . .
H012 H 0.8331 0.0697 0.7168 0.058 Uiso 1 1 calc R . . . .
C013 C 0.6206(3) 0.06890(8) 0.46536(13) 0.0527(5) Uani 1 1 d . . . . .
H013 H 0.5818 0.0373 0.4324 0.063 Uiso 1 1 calc R . . . .
C014 C 0.7349(3) 0.31277(11) 1.03454(12) 0.0535(5) Uani 1 1 d . . . . .
C015 C 0.6324(3) 0.42612(11) 1.01133(13) 0.0572(5) Uani 1 1 d . . . . .
H015 H 0.5990 0.4639 1.0043 0.069 Uiso 1 1 calc R . . . .
C016 C 0.6732(3) 0.23900(9) 0.89329(14) 0.0498(5) Uani 1 1 d . . . . .
H016 H 0.6561 0.2144 0.8464 0.060 Uiso 1 1 calc R . . . .
C017 C 0.7561(3) 0.22006(11) 0.97485(17) 0.0652(7) Uani 1 1 d . . . . .
H017 H 0.7918 0.1825 0.9819 0.078 Uiso 1 1 calc R . . . .
C018 C 0.7847(3) 0.25542(12) 1.04296(16) 0.0664(7) Uani 1 1 d . . . . .
H018 H 0.8382 0.2418 1.0965 0.080 Uiso 1 1 calc R . . . .
C019 C 0.7666(4) 0.35173(14) 1.10324(14) 0.0727(8) Uani 1 1 d . . . . .
H019 H 0.8221 0.3395 1.1573 0.087 Uiso 1 1 calc R . . . .
C01A C 0.7180(4) 0.40661(14) 1.09235(15) 0.0759(8) Uani 1 1 d . . . . .
H01A H 0.7412 0.4316 1.1386 0.091 Uiso 1 1 calc R . . . .


_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
Co01 N004 2.2143(13) 3_666 ?
Co01 N004 2.2143(13) . ?
Co01 N009 2.0581(15) . ?
Co01 N009 2.0581(15) 3_666 ?
Co01 N00B 2.2870(15) . ?
Co01 N00B 2.2870(15) 3_666 ?
S002 C00J 1.6204(17) . ?
O003 C00V 1.208(2) . ?
N004 C00H 1.3425(19) . ?
N004 C00K 1.342(2) . ?
O005 C00N 1.214(2) . ?
O006 C00U 1.207(2) . ?
O007 C00F 1.210(2) . ?
N008 C00C 1.4411(19) . ?
N008 C00F 1.400(2) . ?
N008 C00U 1.413(2) . ?
N009 C00J 1.158(2) . ?
N00A C00N 1.409(2) . ?
N00A C00P 1.443(2) . ?
N00A C00V 1.418(2) . ?
N00B C00L 1.340(2) . ?
N00B C00W 1.341(2) . ?
C00C C00H 1.378(2) . ?
C00C C00M 1.372(2) . ?
C00D C00E 1.415(2) . ?
C00D C00I 1.408(2) . ?
C00D C00R 1.411(2) . ?
C00E C010 1.411(3) . ?
C00E C012 1.413(3) . ?
C00F C00O 1.475(2) . ?
C00G C00O 1.400(3) . ?
C00G C00Q 1.406(3) . ?
C00G C014 1.423(2) . ?
C00H H00H 0.9300 . ?
C00I C00T 1.377(2) . ?
C00I C00V 1.467(2) . ?
C00K H00K 0.9300 . ?
C00K C00S 1.373(2) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.386(2) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.383(2) . ?
C00N C00R 1.473(2) . ?
C00O C016 1.375(3) . ?
C00P C00X 1.376(3) . ?
C00Q C00U 1.479(2) . ?
C00Q C015 1.378(3) . ?
C00R C011 1.379(2) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.403(3) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.374(3) . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.385(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.363(3) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C013 1.365(3) . ?
C011 H011 0.9300 . ?
C011 C013 1.401(3) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 C018 1.409(4) . ?
C014 C019 1.409(4) . ?
C015 H015 0.9300 . ?
C015 C01A 1.408(3) . ?
C016 H016 0.9300 . ?
C016 C017 1.405(3) . ?
C017 H017 0.9300 . ?
C017 C018 1.346(4) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01A 1.353(4) . ?
C01A H01A 0.9300 . ?

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
N004 Co01 N004 180.0 . 3_666 ?
N004 Co01 N00B 90.44(5) . . ?
N004 Co01 N00B 89.56(5) 3_666 . ?
N004 Co01 N00B 89.56(5) . 3_666 ?
N004 Co01 N00B 90.44(5) 3_666 3_666 ?
N009 Co01 N004 90.81(5) . . ?
N009 Co01 N004 89.20(5) 3_666 . ?
N009 Co01 N004 89.20(5) . 3_666 ?
N009 Co01 N004 90.80(5) 3_666 3_666 ?
N009 Co01 N009 180.0 3_666 . ?
N009 Co01 N00B 89.86(6) 3_666 . ?
N009 Co01 N00B 90.14(6) . . ?
N009 Co01 N00B 90.14(6) 3_666 3_666 ?
N009 Co01 N00B 89.86(6) . 3_666 ?
N00B Co01 N00B 180.0 3_666 . ?
C00H N004 Co01 123.15(11) . . ?
C00K N004 Co01 119.87(10) . . ?
C00K N004 C00H 116.92(14) . . ?
C00F N008 C00C 117.03(13) . . ?
C00F N008 C00U 125.41(14) . . ?
C00U N008 C00C 117.56(13) . . ?
C00J N009 Co01 166.56(14) . . ?
C00N N00A C00P 117.98(13) . . ?
C00N N00A C00V 124.49(13) . . ?
C00V N00A C00P 117.49(13) . . ?
C00L N00B Co01 121.97(12) . . ?
C00L N00B C00W 117.04(15) . . ?
C00W N00B Co01 120.97(12) . . ?
C00H C00C N008 118.79(15) . . ?
C00M C00C N008 121.22(14) . . ?
C00M C00C C00H 119.99(14) . . ?
C00I C00D C00E 119.52(14) . . ?
C00I C00D C00R 120.92(14) . . ?
C00R C00D C00E 119.56(14) . . ?
C010 C00E C00D 118.72(16) . . ?
C010 C00E C012 122.52(17) . . ?
C012 C00E C00D 118.76(16) . . ?
O007 C00F N008 120.39(15) . . ?
O007 C00F C00O 123.06(16) . . ?
N008 C00F C00O 116.54(15) . . ?
C00O C00G C00Q 121.46(15) . . ?
C00O C00G C014 119.19(19) . . ?
C00Q C00G C014 119.34(19) . . ?
N004 C00H C00C 122.75(15) . . ?
N004 C00H H00H 118.6 . . ?
C00C C00H H00H 118.6 . . ?
C00D C00I C00V 120.81(14) . . ?
C00T C00I C00D 120.34(15) . . ?
C00T C00I C00V 118.85(15) . . ?
N009 C00J S002 179.00(17) . . ?
N004 C00K H00K 118.4 . . ?
N004 C00K C00S 123.19(15) . . ?
C00S C00K H00K 118.4 . . ?
N00B C00L H00L 118.5 . . ?
N00B C00L C00P 123.04(16) . . ?
C00P C00L H00L 118.5 . . ?
C00C C00M H00M 121.2 . . ?
C00C C00M C00S 117.63(16) . . ?
C00S C00M H00M 121.2 . . ?
O005 C00N N00A 120.14(16) . . ?
O005 C00N C00R 122.84(16) . . ?
N00A C00N C00R 117.02(14) . . ?
C00G C00O C00F 120.26(16) . . ?
C016 C00O C00F 118.95(18) . . ?
C016 C00O C00G 120.78(17) . . ?
C00L C00P N00A 120.45(15) . . ?
C00X C00P N00A 120.42(16) . . ?
C00X C00P C00L 119.11(16) . . ?
C00G C00Q C00U 120.23(16) . . ?
C015 C00Q C00G 120.34(18) . . ?
C015 C00Q C00U 119.43(19) . . ?
C00D C00R C00N 120.13(14) . . ?
C011 C00R C00D 120.04(15) . . ?
C011 C00R C00N 119.82(15) . . ?
C00K C00S C00M 119.51(16) . . ?
C00K C00S H00S 120.2 . . ?
C00M C00S H00S 120.2 . . ?
C00I C00T H00T 120.0 . . ?
C00I C00T C00Y 119.98(17) . . ?
C00Y C00T H00T 120.0 . . ?
O006 C00U N008 119.97(16) . . ?
O006 C00U C00Q 124.06(17) . . ?
N008 C00U C00Q 115.96(15) . . ?
O003 C00V N00A 120.09(15) . . ?
O003 C00V C00I 123.45(15) . . ?
N00A C00V C00I 116.47(14) . . ?
N00B C00W H00W 118.3 . . ?
N00B C00W C00Z 123.44(17) . . ?
C00Z C00W H00W 118.3 . . ?
C00P C00X H00X 120.8 . . ?
C00P C00X C00Z 118.31(18) . . ?
C00Z C00X H00X 120.8 . . ?
C00T C00Y H00Y 119.6 . . ?
C012 C00Y C00T 120.80(17) . . ?
C012 C00Y H00Y 119.6 . . ?
C00W C00Z C00X 119.04(18) . . ?
C00W C00Z H00Z 120.5 . . ?
C00X C00Z H00Z 120.5 . . ?
C00E C010 H010 119.6 . . ?
C013 C010 C00E 120.84(18) . . ?
C013 C010 H010 119.6 . . ?
C00R C011 H011 119.9 . . ?
C00R C011 C013 120.28(17) . . ?
C013 C011 H011 119.9 . . ?
C00E C012 H012 119.7 . . ?
C00Y C012 C00E 120.60(17) . . ?
C00Y C012 H012 119.7 . . ?
C010 C013 C011 120.54(17) . . ?
C010 C013 H013 119.7 . . ?
C011 C013 H013 119.7 . . ?
C018 C014 C00G 118.3(2) . . ?
C019 C014 C00G 118.4(2) . . ?
C019 C014 C018 123.3(2) . . ?
C00Q C015 H015 120.0 . . ?
C00Q C015 C01A 120.1(2) . . ?
C01A C015 H015 120.0 . . ?
C00O C016 H016 120.3 . . ?
C00O C016 C017 119.5(2) . . ?
C017 C016 H016 120.3 . . ?
C016 C017 H017 119.5 . . ?
C018 C017 C016 121.0(2) . . ?
C018 C017 H017 119.5 . . ?
C014 C018 H018 119.4 . . ?
C017 C018 C014 121.19(19) . . ?
C017 C018 H018 119.4 . . ?
C014 C019 H019 119.3 . . ?
C01A C019 C014 121.5(2) . . ?
C01A C019 H019 119.3 . . ?
C015 C01A H01A 119.8 . . ?
C019 C01A C015 120.4(2) . . ?
C019 C01A H01A 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
