# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_compound_6
_audit_block_doi                 10.5517/ccdc.csd.cc1z9tmq
_database_code_depnum_ccdc_archive 'CCDC 1826694'
loop_
_audit_author_name
_audit_author_address
'Tao Wu'
;CHINA
China
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H42 Co N4 O4 S2'
_chemical_formula_sum            'C34 H42 Co N4 O4 S2'
_chemical_formula_weight         693.76
_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                   10.6946(5)
_cell_length_b                   12.6058(6)
_cell_length_c                   15.0981(7)
_cell_angle_alpha                96.063(3)
_cell_angle_beta                 108.146(3)
_cell_angle_gamma                110.295(3)
_cell_volume                     1761.24(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4921
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0395 after correction.
The Ratio of minimum to maximum transmission is 0.8936.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16491
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.689
_diffrn_reflns_theta_min         1.462
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                4868
_reflns_number_total             6467
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.028
_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)+(0.0501P)²+0.5123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C9(H9), C17(H17), C16(H16), C10(H10), C22(H22),
 C21(H21), C20(H20), C34(H34), C33(H33), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C13(H13A,H13B,
 H13C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C18(H18A,
 H18B,H18C)
;
_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
Co1 Co 0.75015(4) 0.36901(3) 0.21791(2) 0.02648(11) Uani 1 1 d . . . . .
S1 S 0.72078(7) 0.11659(6) 0.22604(5) 0.03096(17) Uani 1 1 d . . . . .
S2 S 0.50511(7) 0.40666(6) 0.27114(5) 0.03123(17) Uani 1 1 d . . . . .
N4 N 0.6710(2) 0.43532(18) 0.29739(15) 0.0299(5) Uani 1 1 d . . . . .
N1 N 0.6891(2) 0.37579(18) 0.07725(14) 0.0279(5) Uani 1 1 d . . . . .
N2 N 0.7226(2) 0.21186(17) 0.16462(14) 0.0287(5) Uani 1 1 d . . . . .
N3 N 0.9413(2) 0.49388(19) 0.31386(16) 0.0354(5) Uani 1 1 d . . . . .
C6 C 0.6455(3) 0.2725(2) 0.01630(18) 0.0288(6) Uani 1 1 d . . . . .
C2 C 0.6865(3) 0.4704(2) 0.04266(19) 0.0331(6) Uani 1 1 d . . . . .
C5 C 0.6000(3) 0.2607(2) -0.08233(19) 0.0346(6) Uani 1 1 d . . . . .
H5 H 0.5702 0.1891 -0.1237 0.042 Uiso 1 1 calc R . . . .
C4 C 0.5996(3) 0.3570(3) -0.1179(2) 0.0415(7) Uani 1 1 d . . . . .
H4 H 0.5706 0.3510 -0.1837 0.050 Uiso 1 1 calc R . . . .
C3 C 0.6425(3) 0.4627(2) -0.0555(2) 0.0420(7) Uani 1 1 d . . . . .
H3 H 0.6420 0.5278 -0.0790 0.050 Uiso 1 1 calc R . . . .
C1 C 0.7316(3) 0.5808(2) 0.1151(2) 0.0465(8) Uani 1 1 d . . . . .
H1A H 0.6748 0.5666 0.1542 0.070 Uiso 1 1 calc GR . . . .
H1B H 0.7177 0.6395 0.0825 0.070 Uiso 1 1 calc GR . . . .
H1C H 0.8313 0.6068 0.1549 0.070 Uiso 1 1 calc GR . . . .
C11 C 1.0040(3) -0.0519(2) 0.15182(19) 0.0353(6) Uani 1 1 d . . . . .
C9 C 0.9762(3) 0.0967(3) 0.2505(2) 0.0466(8) Uani 1 1 d . . . . .
H9 H 1.0181 0.1630 0.3005 0.056 Uiso 1 1 calc R . . . .
C8 C 0.8301(3) 0.0493(2) 0.19986(18) 0.0308(6) Uani 1 1 d . . . . .
C17 C 0.7697(3) -0.0495(2) 0.1260(2) 0.0393(7) Uani 1 1 d . . . . .
H17 H 0.6708 -0.0832 0.0924 0.047 Uiso 1 1 calc R . . . .
C16 C 0.8564(3) -0.0988(2) 0.1016(2) 0.0397(7) Uani 1 1 d . . . . .
H16 H 0.8146 -0.1642 0.0508 0.048 Uiso 1 1 calc R . . . .
C12 C 1.1028(3) -0.1063(3) 0.1287(2) 0.0406(7) Uani 1 1 d . . . . .
C7 C 0.6453(3) 0.1706(2) 0.06074(18) 0.0332(6) Uani 1 1 d . . . . .
H7A H 0.5471 0.1174 0.0467 0.040 Uiso 1 1 calc R . . . .
H7B H 0.6908 0.1289 0.0334 0.040 Uiso 1 1 calc R . . . .
C10 C 1.0608(3) 0.0454(3) 0.2268(2) 0.0523(9) Uani 1 1 d . . . . .
H10 H 1.1590 0.0774 0.2625 0.063 Uiso 1 1 calc R . . . .
C14 C 1.1534(4) -0.1635(4) 0.2100(3) 0.0673(11) Uani 1 1 d . . . . .
H14A H 1.0715 -0.2231 0.2141 0.101 Uiso 1 1 calc GR . . . .
H14B H 1.2049 -0.1057 0.2697 0.101 Uiso 1 1 calc GR . . . .
H14C H 1.2154 -0.1975 0.1970 0.101 Uiso 1 1 calc GR . . . .
C15 C 1.0261(3) -0.1973(3) 0.0330(2) 0.0569(9) Uani 1 1 d . . . . .
H15A H 0.9438 -0.2584 0.0352 0.085 Uiso 1 1 calc GR . . . .
H15B H 1.0907 -0.2293 0.0217 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.9957 -0.1613 -0.0178 0.085 Uiso 1 1 calc GR . . . .
C13 C 1.2340(4) -0.0101(3) 0.1235(3) 0.0616(10) Uani 1 1 d . . . . .
H13A H 1.3002 -0.0424 0.1157 0.092 Uiso 1 1 calc GR . . . .
H13B H 1.2804 0.0501 0.1818 0.092 Uiso 1 1 calc GR . . . .
H13C H 1.2037 0.0221 0.0700 0.092 Uiso 1 1 calc GR . . . .
C24 C 0.7751(3) 0.5270(2) 0.38187(19) 0.0375(7) Uani 1 1 d . . . . .
H24A H 0.7666 0.5023 0.4392 0.045 Uiso 1 1 calc R . . . .
H24B H 0.7553 0.5964 0.3804 0.045 Uiso 1 1 calc R . . . .
C23 C 0.9247(3) 0.5548(2) 0.3855(2) 0.0399(7) Uani 1 1 d . . . . .
C22 C 1.0426(4) 0.6425(3) 0.4592(2) 0.0593(10) Uani 1 1 d . . . . .
H22 H 1.0297 0.6838 0.5080 0.071 Uiso 1 1 calc R . . . .
C21 C 1.1766(4) 0.6667(3) 0.4586(3) 0.0768(13) Uani 1 1 d . . . . .
H21 H 1.2563 0.7245 0.5074 0.092 Uiso 1 1 calc R . . . .
C20 C 1.1939(3) 0.6049(3) 0.3851(3) 0.0698(12) Uani 1 1 d . . . . .
H20 H 1.2853 0.6217 0.3843 0.084 Uiso 1 1 calc R . . . .
C25 C 0.4510(3) 0.3228(2) 0.35072(17) 0.0278(6) Uani 1 1 d . . . . .
C34 C 0.4741(3) 0.2210(2) 0.35508(18) 0.0288(6) Uani 1 1 d . . . . .
H34 H 0.5174 0.1972 0.3168 0.035 Uiso 1 1 calc R . . . .
C28 C 0.3680(3) 0.1881(2) 0.47597(18) 0.0309(6) Uani 1 1 d . . . . .
C33 C 0.4323(3) 0.1558(2) 0.41657(18) 0.0315(6) Uani 1 1 d . . . . .
H33 H 0.4476 0.0877 0.4185 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3280(3) 0.1146(2) 0.5461(2) 0.0387(7) Uani 1 1 d . . . . .
C26 C 0.3881(3) 0.3573(2) 0.4085(2) 0.0442(8) Uani 1 1 d . . . . .
H26 H 0.3728 0.4254 0.4063 0.053 Uiso 1 1 calc R . . . .
C27 C 0.3475(4) 0.2905(2) 0.4701(2) 0.0464(8) Uani 1 1 d . . . . .
H27 H 0.3052 0.3150 0.5088 0.056 Uiso 1 1 calc R . . . .
C30 C 0.2454(4) 0.1572(3) 0.5973(3) 0.0690(11) Uani 1 1 d . . . . .
H30A H 0.1559 0.1498 0.5510 0.103 Uiso 1 1 calc GR . . . .
H30B H 0.3015 0.2374 0.6311 0.103 Uiso 1 1 calc GR . . . .
H30C H 0.2268 0.1111 0.6421 0.103 Uiso 1 1 calc GR . . . .
C32 C 0.4698(4) 0.1264(3) 0.6241(2) 0.0568(9) Uani 1 1 d . . . . .
H32A H 0.4481 0.0786 0.6673 0.085 Uiso 1 1 calc GR . . . .
H32B H 0.5239 0.2062 0.6593 0.085 Uiso 1 1 calc GR . . . .
H32C H 0.5253 0.1016 0.5941 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.2406(4) -0.0134(3) 0.4937(2) 0.0568(9) Uani 1 1 d . . . . .
H31A H 0.2169 -0.0580 0.5383 0.085 Uiso 1 1 calc GR . . . .
H31B H 0.2960 -0.0415 0.4659 0.085 Uiso 1 1 calc GR . . . .
H31C H 0.1538 -0.0214 0.4438 0.085 Uiso 1 1 calc GR . . . .
O2 O 0.7908(2) 0.17940(17) 0.32571(13) 0.0418(5) Uani 1 1 d . . . . .
O1 O 0.5794(2) 0.02478(16) 0.19680(14) 0.0409(5) Uani 1 1 d . . . . .
O3 O 0.4303(2) 0.33221(16) 0.17512(12) 0.0381(5) Uani 1 1 d . . . . .
O4 O 0.4797(2) 0.51078(16) 0.28998(14) 0.0425(5) Uani 1 1 d . . . . .
C19 C 1.0747(3) 0.5176(3) 0.3124(2) 0.0486(8) Uani 1 1 d . . . . .
C18 C 1.0837(4) 0.4486(4) 0.2301(3) 0.0710(11) Uani 1 1 d . . . . .
H18A H 1.0342 0.3670 0.2246 0.107 Uiso 1 1 calc GR . . . .
H18B H 1.1827 0.4658 0.2407 0.107 Uiso 1 1 calc GR . . . .
H18C H 1.0402 0.4684 0.1720 0.107 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
Co1 N4 1.941(2) . ?
Co1 N1 2.039(2) . ?
Co1 N2 1.942(2) . ?
Co1 N3 2.049(2) . ?
S1 N2 1.591(2) . ?
S1 C8 1.774(3) . ?
S1 O2 1.445(2) . ?
S1 O1 1.4436(19) . ?
S2 N4 1.588(2) . ?
S2 C25 1.781(2) . ?
S2 O3 1.4463(19) . ?
S2 O4 1.4470(19) . ?
N4 C24 1.454(3) . ?
N1 C6 1.349(3) . ?
N1 C2 1.357(3) . ?
N2 C7 1.461(3) . ?
N3 C23 1.353(4) . ?
N3 C19 1.359(4) . ?
C6 C5 1.389(3) . ?
C6 C7 1.510(3) . ?
C2 C3 1.390(4) . ?
C2 C1 1.499(4) . ?
C5 C4 1.380(4) . ?
C4 C3 1.383(4) . ?
C11 C16 1.389(4) . ?
C11 C12 1.546(4) . ?
C11 C10 1.384(4) . ?
C9 C8 1.377(4) . ?
C9 C10 1.387(4) . ?
C8 C17 1.382(4) . ?
C17 C16 1.395(4) . ?
C12 C14 1.538(4) . ?
C12 C15 1.527(4) . ?
C12 C13 1.534(4) . ?
C24 C23 1.496(4) . ?
C23 C22 1.396(4) . ?
C22 C21 1.362(6) . ?
C21 C20 1.384(6) . ?
C20 C19 1.393(5) . ?
C25 C34 1.392(3) . ?
C25 C26 1.376(4) . ?
C34 C33 1.379(3) . ?
C28 C33 1.394(3) . ?
C28 C29 1.541(3) . ?
C28 C27 1.390(4) . ?
C29 C30 1.528(4) . ?
C29 C32 1.551(4) . ?
C29 C31 1.526(4) . ?
C26 C27 1.388(4) . ?
C19 C18 1.489(5) . ?

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
N4 Co1 N1 117.86(9) . . ?
N4 Co1 N2 134.65(9) . . ?
N4 Co1 N3 83.03(9) . . ?
N1 Co1 N3 118.51(8) . . ?
N2 Co1 N1 82.80(8) . . ?
N2 Co1 N3 124.23(9) . . ?
N2 S1 C8 106.54(11) . . ?
O2 S1 N2 106.51(11) . . ?
O2 S1 C8 107.73(12) . . ?
O1 S1 N2 112.09(11) . . ?
O1 S1 C8 105.87(12) . . ?
O1 S1 O2 117.54(12) . . ?
N4 S2 C25 106.49(11) . . ?
O3 S2 N4 106.70(11) . . ?
O3 S2 C25 107.46(11) . . ?
O3 S2 O4 117.74(12) . . ?
O4 S2 N4 111.92(12) . . ?
O4 S2 C25 105.93(11) . . ?
S2 N4 Co1 125.09(12) . . ?
C24 N4 Co1 115.86(17) . . ?
C24 N4 S2 118.71(18) . . ?
C6 N1 Co1 113.29(16) . . ?
C6 N1 C2 120.2(2) . . ?
C2 N1 Co1 126.55(18) . . ?
S1 N2 Co1 122.82(12) . . ?
C7 N2 Co1 114.80(15) . . ?
C7 N2 S1 117.69(16) . . ?
C23 N3 Co1 112.46(18) . . ?
C23 N3 C19 120.1(3) . . ?
C19 N3 Co1 127.4(2) . . ?
N1 C6 C5 121.2(2) . . ?
N1 C6 C7 116.6(2) . . ?
C5 C6 C7 122.1(2) . . ?
N1 C2 C3 120.5(2) . . ?
N1 C2 C1 116.7(2) . . ?
C3 C2 C1 122.8(2) . . ?
C4 C5 C6 118.9(3) . . ?
C5 C4 C3 119.9(3) . . ?
C4 C3 C2 119.3(2) . . ?
C16 C11 C12 122.6(3) . . ?
C10 C11 C16 117.1(3) . . ?
C10 C11 C12 120.3(2) . . ?
C8 C9 C10 119.8(3) . . ?
C9 C8 S1 120.6(2) . . ?
C9 C8 C17 119.3(3) . . ?
C17 C8 S1 120.1(2) . . ?
C8 C17 C16 120.3(3) . . ?
C11 C16 C17 121.1(3) . . ?
C14 C12 C11 108.3(2) . . ?
C15 C12 C11 112.1(2) . . ?
C15 C12 C14 109.5(3) . . ?
C15 C12 C13 108.4(3) . . ?
C13 C12 C11 109.4(2) . . ?
C13 C12 C14 109.1(3) . . ?
N2 C7 C6 110.0(2) . . ?
C11 C10 C9 122.3(3) . . ?
N4 C24 C23 110.8(2) . . ?
N3 C23 C24 117.7(2) . . ?
N3 C23 C22 121.3(3) . . ?
C22 C23 C24 120.9(3) . . ?
C21 C22 C23 119.0(4) . . ?
C22 C21 C20 119.8(3) . . ?
C21 C20 C19 120.2(4) . . ?
C34 C25 S2 119.36(19) . . ?
C26 C25 S2 121.17(19) . . ?
C26 C25 C34 119.5(2) . . ?
C33 C34 C25 119.5(2) . . ?
C33 C28 C29 120.7(2) . . ?
C27 C28 C33 116.3(2) . . ?
C27 C28 C29 123.0(2) . . ?
C34 C33 C28 122.6(2) . . ?
C28 C29 C32 107.7(2) . . ?
C30 C29 C28 112.6(2) . . ?
C30 C29 C32 107.3(3) . . ?
C31 C29 C28 110.5(2) . . ?
C31 C29 C30 109.8(3) . . ?
C31 C29 C32 108.8(3) . . ?
C25 C26 C27 119.9(2) . . ?
C26 C27 C28 122.2(3) . . ?
N3 C19 C20 119.6(3) . . ?
N3 C19 C18 116.9(3) . . ?
C20 C19 C18 123.5(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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1826696'
loop_
_audit_author_name
_audit_author_address
'Tao Wu'
;CHINA
China
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H40 Co N4 O4 S2'
_chemical_formula_sum            'C30 H40 Co N4 O4 S2'
_chemical_formula_weight         643.71
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.3121(9)
_cell_length_b                   6.7700(2)
_cell_length_c                   16.7692(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.255(3)
_cell_angle_gamma                90
_cell_volume                     2919.08(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5762
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3110
_cell_measurement_theta_min      5.7770
_shelx_estimated_absorpt_T_max   0.572
_shelx_estimated_absorpt_T_min   0.366
_exptl_absorpt_coefficient_mu    6.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_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  0.0383
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11845
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.436
_diffrn_reflns_theta_min         5.399
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  18.00   0.50    0.50    --    0.00 -38.00  30.00  102
  2  ω      0.00 114.00   0.50    1.20    --   88.40 -61.00 150.00  228
  3  ω     82.00 176.00   0.50    1.20    --   88.40   0.00 -60.00  188
  4  ω     76.00 113.00   0.50    1.20    --   88.40 -15.00-120.00   74
  5  ω     41.00 121.00   0.50    1.20    --   88.40 -82.00-120.00  160
  6  ω     42.00 114.00   0.50    1.20    --   88.40 -61.00-120.00  144
  7  ω     34.00 116.00   0.50    1.20    --   88.40 -82.00  30.00  164
  8  ω     21.00 106.00   0.50    1.20    --   88.40 -82.00 150.00  170
  9  ω     -1.00  24.00   0.50    1.20    --   88.40 -82.00  30.00   50
 10  ω      0.00 103.00   0.50    1.20    --   88.40 -61.00  30.00  206
 11  ω      1.00  27.00   0.50    1.20    --   88.40 -82.00-120.00   52
 12  ω      1.00  31.00   0.50    1.20    --   88.40 -61.00-120.00   60
 13  ω     -1.00  70.00   0.50    1.20    --   88.40 -15.00-120.00  142
 14  ω      0.00  68.00   0.50    1.20    --   88.40   0.00 -60.00  136
 15  ω    -32.00  39.00   0.50    0.50    --    0.00  82.00-150.00  142
 16  ω    -89.00 -57.00   0.50    0.50    --    0.00 -38.00  30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1104704000
_diffrn_orient_matrix_UB_12      -0.0495395000
_diffrn_orient_matrix_UB_13      -0.0516910000
_diffrn_orient_matrix_UB_21      -0.0370090000
_diffrn_orient_matrix_UB_22      -0.1071263000
_diffrn_orient_matrix_UB_23      0.0323934000
_diffrn_orient_matrix_UB_31      -0.0433159000
_diffrn_orient_matrix_UB_32      0.0207102000
_diffrn_orient_matrix_UB_33      -0.0715313000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2701
_reflns_number_total             2778
_reflns_odcompleteness_completeness 98.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.044
_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)+(0.0944P)²+3.1225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C65(H65A,H65B,H65C,H65D,H65E,H65F)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C30(H30), C42(H42), C47(H47), C51(H51), C59(H59)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.0000 0.17365(7) 0.2500 0.02122(19) Uani 1 2 d S T P . .
S1 S 0.09788(2) 0.45654(8) 0.26928(3) 0.02293(19) Uani 1 1 d . . . . .
O3 O 0.08289(7) 0.4455(3) 0.18144(11) 0.0290(4) Uani 1 1 d . . . . .
O4 O 0.09279(7) 0.6490(2) 0.30374(12) 0.0308(4) Uani 1 1 d . . . . .
N1 N 0.01375(8) 0.0019(3) 0.35188(12) 0.0239(4) Uani 1 1 d . . . . .
N2 N 0.06605(8) 0.2906(3) 0.30441(13) 0.0250(4) Uani 1 1 d . . . . .
C7 C 0.05437(9) 0.0632(4) 0.40940(14) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.19918(10) 0.4799(4) 0.36523(16) 0.0280(5) Uani 1 1 d . . . . .
C19 C 0.08076(10) 0.2507(4) 0.39157(15) 0.0270(5) Uani 1 1 d . . . . .
H19A H 0.0702 0.3597 0.4219 0.032 Uiso 1 1 calc R . . . .
H19B H 0.1182 0.2362 0.4080 0.032 Uiso 1 1 calc R . . . .
C20 C -0.01059(11) -0.1675(3) 0.36354(16) 0.0260(5) Uani 1 1 d . . . . .
H20 H -0.0382 -0.2109 0.3231 0.031 Uiso 1 1 calc R . . . .
C24 C 0.18807(13) 0.6744(4) 0.4027(2) 0.0422(8) Uani 1 1 d . . . . .
H24A H 0.2180 0.7140 0.4430 0.063 Uiso 1 1 calc GR . . . .
H24B H 0.1588 0.6592 0.4279 0.063 Uiso 1 1 calc GR . . . .
H24C H 0.1804 0.7734 0.3608 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.16425(9) 0.3795(4) 0.30220(15) 0.0247(5) Uani 1 1 d . . . . .
C30 C 0.07098(11) -0.0424(4) 0.48126(16) 0.0306(6) Uani 1 1 d . . . . .
H30 H 0.0989 0.0028 0.5208 0.037 Uiso 1 1 calc R . . . .
C32 C 0.17943(10) 0.2008(4) 0.27040(16) 0.0274(5) Uani 1 1 d . . . . .
C34 C 0.14481(11) 0.0828(4) 0.20372(19) 0.0402(7) Uani 1 1 d . . . . .
H34A H 0.1627 -0.0347 0.1931 0.060 Uiso 1 1 calc GR . . . .
H34B H 0.1363 0.1610 0.1549 0.060 Uiso 1 1 calc GR . . . .
H34C H 0.1134 0.0473 0.2208 0.060 Uiso 1 1 calc GR . . . .
C42 C 0.24725(10) 0.3926(4) 0.39600(16) 0.0322(6) Uani 1 1 d . . . . .
H42 H 0.2700 0.4559 0.4383 0.039 Uiso 1 1 calc R . . . .
C47 C 0.22861(10) 0.1254(4) 0.30260(16) 0.0306(6) Uani 1 1 d . . . . .
H47 H 0.2390 0.0101 0.2805 0.037 Uiso 1 1 calc R . . . .
C51 C 0.00425(11) -0.2782(4) 0.43354(17) 0.0313(6) Uani 1 1 d . . . . .
H51 H -0.0134 -0.3939 0.4404 0.038 Uiso 1 1 calc R . . . .
C52 C 0.26285(10) 0.2164(4) 0.36677(17) 0.0306(6) Uani 1 1 d . . . . .
C59 C 0.04564(12) -0.2155(4) 0.49348(17) 0.0329(6) Uani 1 1 d . . . . .
H59 H 0.0563 -0.2883 0.5411 0.040 Uiso 1 1 calc R . . . .
C65 C 0.31438(11) 0.1236(5) 0.40333(19) 0.0390(6) Uani 1 1 d . . . . .
H65A H 0.3250 0.1593 0.4597 0.047 Uiso 1 1 d R . . . .
H65B H 0.3118 -0.0169 0.3989 0.047 Uiso 1 1 d R . . . .
H65C H 0.3402 0.1686 0.3748 0.047 Uiso 1 1 d R . . . .
H65D H 0.3374 0.2214 0.4339 0.047 Uiso 1 1 d R . . . .
H65E H 0.3088 0.0156 0.4409 0.047 Uiso 1 1 d R . . . .
H65F H 0.3298 0.0661 0.3604 0.047 Uiso 1 1 d 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
Co1 N1 2.035(2) 2 ?
Co1 N1 2.035(2) . ?
Co1 N2 1.951(2) . ?
Co1 N2 1.951(2) 2 ?
S1 O3 1.4438(18) . ?
S1 O4 1.4431(18) . ?
S1 N2 1.587(2) . ?
S1 C26 1.794(2) . ?
N1 C7 1.344(3) . ?
N1 C20 1.348(3) . ?
N2 C19 1.456(3) . ?
C7 C19 1.507(3) . ?
C7 C30 1.389(4) . ?
C13 C24 1.514(4) . ?
C13 C26 1.418(3) . ?
C13 C42 1.392(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C51 1.378(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 C32 1.413(4) . ?
C30 H30 0.9300 . ?
C30 C59 1.385(4) . ?
C32 C34 1.512(4) . ?
C32 C47 1.389(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C42 H42 0.9300 . ?
C42 C52 1.385(4) . ?
C47 H47 0.9300 . ?
C47 C52 1.392(4) . ?
C51 H51 0.9300 . ?
C51 C59 1.383(4) . ?
C52 C65 1.502(4) . ?
C59 H59 0.9300 . ?
C65 H65A 0.9572 . ?
C65 H65B 0.9557 . ?
C65 H65C 0.9606 . ?
C65 H65D 0.9669 . ?
C65 H65E 0.9966 . ?
C65 H65F 0.9792 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 110.28(11) . 2 ?
N2 Co1 N1 81.79(8) 2 2 ?
N2 Co1 N1 127.35(9) 2 . ?
N2 Co1 N1 81.79(8) . . ?
N2 Co1 N1 127.34(9) . 2 ?
N2 Co1 N2 132.12(13) 2 . ?
O3 S1 N2 106.89(11) . . ?
O3 S1 C26 109.64(11) . . ?
O4 S1 O3 115.27(11) . . ?
O4 S1 N2 112.92(11) . . ?
O4 S1 C26 107.85(11) . . ?
N2 S1 C26 103.64(11) . . ?
C7 N1 Co1 113.49(16) . . ?
C7 N1 C20 119.2(2) . . ?
C20 N1 Co1 127.07(17) . . ?
S1 N2 Co1 126.97(12) . . ?
C19 N2 Co1 114.51(15) . . ?
C19 N2 S1 117.07(16) . . ?
N1 C7 C19 116.6(2) . . ?
N1 C7 C30 121.3(2) . . ?
C30 C7 C19 122.1(2) . . ?
C26 C13 C24 125.1(2) . . ?
C42 C13 C24 117.1(2) . . ?
C42 C13 C26 117.8(2) . . ?
N2 C19 C7 108.66(19) . . ?
N2 C19 H19A 110.0 . . ?
N2 C19 H19B 110.0 . . ?
C7 C19 H19A 110.0 . . ?
C7 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
N1 C20 H20 119.0 . . ?
N1 C20 C51 122.0(2) . . ?
C51 C20 H20 119.0 . . ?
C13 C24 H24A 109.5 . . ?
C13 C24 H24B 109.5 . . ?
C13 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C26 S1 121.6(2) . . ?
C32 C26 S1 117.88(19) . . ?
C32 C26 C13 120.1(2) . . ?
C7 C30 H30 120.3 . . ?
C59 C30 C7 119.4(2) . . ?
C59 C30 H30 120.3 . . ?
C26 C32 C34 123.8(2) . . ?
C47 C32 C26 118.8(2) . . ?
C47 C32 C34 117.3(2) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C13 C42 H42 118.4 . . ?
C52 C42 C13 123.3(2) . . ?
C52 C42 H42 118.4 . . ?
C32 C47 H47 118.8 . . ?
C32 C47 C52 122.3(3) . . ?
C52 C47 H47 118.8 . . ?
C20 C51 H51 120.3 . . ?
C20 C51 C59 119.3(2) . . ?
C59 C51 H51 120.3 . . ?
C42 C52 C47 117.6(2) . . ?
C42 C52 C65 121.7(3) . . ?
C47 C52 C65 120.7(3) . . ?
C30 C59 H59 120.6 . . ?
C51 C59 C30 118.8(2) . . ?
C51 C59 H59 120.6 . . ?
C52 C65 H65A 110.3 . . ?
C52 C65 H65B 109.9 . . ?
C52 C65 H65C 109.8 . . ?
C52 C65 H65D 109.9 . . ?
C52 C65 H65E 108.9 . . ?
C52 C65 H65F 110.2 . . ?
H65A C65 H65B 109.2 . . ?
H65A C65 H65C 108.7 . . ?
H65A C65 H65D 44.4 . . ?
H65A C65 H65E 67.2 . . ?
H65A C65 H65F 138.2 . . ?
H65B C65 H65C 108.9 . . ?
H65B C65 H65D 138.5 . . ?
H65B C65 H65E 45.6 . . ?
H65B C65 H65F 65.2 . . ?
H65C C65 H65D 67.4 . . ?
H65C C65 H65E 139.7 . . ?
H65C C65 H65F 46.5 . . ?
H65D C65 H65E 109.1 . . ?
H65D C65 H65F 110.6 . . ?
H65E C65 H65F 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C7 C19 3.1(3) . . . . ?
Co1 N1 C7 C30 -176.7(2) . . . . ?
Co1 N1 C20 C51 175.9(2) . . . . ?
Co1 N2 C19 C7 24.6(3) . . . . ?
S1 N2 C19 C7 -168.17(17) . . . . ?
S1 C26 C32 C34 6.9(4) . . . . ?
S1 C26 C32 C47 -171.9(2) . . . . ?
O3 S1 N2 Co1 -24.40(18) . . . . ?
O3 S1 N2 C19 170.15(18) . . . . ?
O3 S1 C26 C13 138.7(2) . . . . ?
O3 S1 C26 C32 -48.8(2) . . . . ?
O4 S1 N2 Co1 103.38(16) . . . . ?
O4 S1 N2 C19 -62.1(2) . . . . ?
O4 S1 C26 C13 12.5(2) . . . . ?
O4 S1 C26 C32 -175.01(19) . . . . ?
N1 C7 C19 N2 -17.6(3) . . . . ?
N1 C7 C30 C59 0.8(4) . . . . ?
N1 C20 C51 C59 -0.7(4) . . . . ?
N2 S1 C26 C13 -107.5(2) . . . . ?
N2 S1 C26 C32 65.0(2) . . . . ?
C7 N1 C20 C51 1.3(4) . . . . ?
C7 C30 C59 C51 -0.2(4) . . . . ?
C13 C26 C32 C34 179.6(3) . . . . ?
C13 C26 C32 C47 0.7(4) . . . . ?
C13 C42 C52 C47 1.0(4) . . . . ?
C13 C42 C52 C65 -178.1(3) . . . . ?
C19 C7 C30 C59 -178.9(2) . . . . ?
C20 N1 C7 C19 178.4(2) . . . . ?
C20 N1 C7 C30 -1.4(4) . . . . ?
C20 C51 C59 C30 0.1(4) . . . . ?
C24 C13 C26 S1 -9.3(4) . . . . ?
C24 C13 C26 C32 178.3(3) . . . . ?
C24 C13 C42 C52 -179.1(3) . . . . ?
C26 S1 N2 Co1 -140.19(15) . . . . ?
C26 S1 N2 C19 54.4(2) . . . . ?
C26 C13 C42 C52 1.6(4) . . . . ?
C26 C32 C47 C52 2.0(4) . . . . ?
C30 C7 C19 N2 162.2(2) . . . . ?
C32 C47 C52 C42 -2.9(4) . . . . ?
C32 C47 C52 C65 176.2(3) . . . . ?
C34 C32 C47 C52 -176.9(3) . . . . ?
C42 C13 C26 S1 169.90(19) . . . . ?
C42 C13 C26 C32 -2.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.736
_oxdiff_exptl_absorpt_empirical_full_min 0.771
####################################################################### 
# 
# 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_compound_1
_audit_block_doi                 10.5517/ccdc.csd.cc1z9tnr
_database_code_depnum_ccdc_archive 'CCDC 1826695'
loop_
_audit_author_name
_audit_author_address
'Tao Wu'
;CHINA
China
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 Co N4 O4 S2'
_chemical_formula_sum            'C32 H38 Co N4 O4 S2'
_chemical_formula_weight         665.71
_chemical_absolute_configuration unk
_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.8779(4)
_cell_length_b                   10.3508(4)
_cell_length_c                   19.6797(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.798(2)
_cell_angle_gamma                90
_cell_volume                     3187.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8135
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.078
_cell_measurement_theta_min      2.360
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0881 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9216.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.16
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12002
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.841
_reflns_Friedel_fraction_max     0.840
_reflns_number_gt                4987
_reflns_number_total             5169
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 2168 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     338
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      0.944
_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)+(0.0267P)²+0.2890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S002, S003, C1, C2, C00E, C00F, C00G, C00H, C00I, C00J, C00K, C00L, C00M,
 C00N, C00O, C00P, C00Q, C00R, C00S, C00T, C00U, C00V, C00W, C00X, C00Y, C00Z,
 C010, C011, C012, C013, C014, C015, C016, C017, O004, O005, O006, N008, N00A,
 O00B
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
S002 \\sim S003 \\sim O004 \\sim O005 \\sim O006 \\sim N008 \\sim N00A \\sim
O00B \\sim C1 \\sim C2 \\sim C00E \\sim C00F \\sim C00G \\sim C00H \\sim C00I
\\sim C00J \\sim C00K \\sim C00L \\sim C00M \\sim C00N \\sim C00O \\sim C00P
\\sim C00Q \\sim C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W
\\sim C00X \\sim C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013
\\sim C014 \\sim C015 \\sim C016 \\sim C017: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00P(H00C,H00D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00L(H00L),
 C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R), C00T(H00T), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012)
4.c Idealised Me refined as rotating group:
 C00V(H00I,H00J,H00K), C00W(H00N,H00P,H00S), C013(H01A,H01B,H01C), C015(H01D,
 H01E,H01F), C016(H01G,H01H,H01I), C017(H01J,H01K,H01L)
;
_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 0.44330(2) 0.51688(3) 0.41070(2) 0.01050(10) Uani 1 1 d . . . . .
S002 S 0.38943(5) 0.22594(7) 0.42677(4) 0.01255(17) Uani 1 1 d . U . . .
S003 S 0.57016(5) 0.60553(7) 0.53280(4) 0.01633(17) Uani 1 1 d . U . . .
O004 O 0.47296(14) 0.2111(2) 0.40824(12) 0.0194(5) Uani 1 1 d . U . . .
O005 O 0.32126(14) 0.1461(2) 0.39025(11) 0.0179(5) Uani 1 1 d . U . . .
O006 O 0.48933(16) 0.5942(3) 0.55700(13) 0.0295(6) Uani 1 1 d . U . . .
N1 N 0.33372(16) 0.6215(2) 0.40557(14) 0.0132(6) Uani 1 1 d . . . . .
N008 N 0.54516(16) 0.6133(2) 0.45166(14) 0.0128(5) Uani 1 1 d . U . . .
N2 N 0.51173(16) 0.4974(2) 0.33230(13) 0.0127(6) Uani 1 1 d . . . . .
N00A N 0.36617(15) 0.3749(2) 0.42075(13) 0.0125(5) Uani 1 1 d . U . . .
O00B O 0.63419(18) 0.5094(2) 0.55605(14) 0.0298(6) Uani 1 1 d . U . . .
C1 C 0.58781(19) 0.5572(3) 0.34267(15) 0.0113(6) Uani 1 1 d . U . . .
C2 C 0.6978(2) 0.7560(3) 0.60301(17) 0.0181(7) Uani 1 1 d . U . . .
H2 H 0.7278 0.6792 0.6132 0.022 Uiso 1 1 calc R . . . .
C00E C 0.4368(2) 0.2654(3) 0.56670(17) 0.0149(6) Uani 1 1 d . U . . .
H00E H 0.4542 0.3473 0.5555 0.018 Uiso 1 1 calc R . . . .
C00F C 0.3706(2) 0.0616(3) 0.53254(17) 0.0156(7) Uani 1 1 d . U . . .
H00F H 0.3430 0.0068 0.4984 0.019 Uiso 1 1 calc R . . . .
C00G C 0.3258(2) 0.7502(3) 0.39723(17) 0.0172(7) Uani 1 1 d . U . . .
H00G H 0.3737 0.7979 0.3913 0.021 Uiso 1 1 calc R . . . .
C00H C 0.4489(2) 0.2255(3) 0.63491(17) 0.0155(7) Uani 1 1 d . U . . .
H00H H 0.4743 0.2818 0.6692 0.019 Uiso 1 1 calc R . . . .
C00I C 0.39842(19) 0.1825(3) 0.51517(16) 0.0126(6) Uani 1 1 d . U . . .
C00J C 0.2652(2) 0.5525(3) 0.41569(17) 0.0147(6) Uani 1 1 d . U . . .
C00K C 0.6146(2) 0.6195(3) 0.41186(17) 0.0164(7) Uani 1 1 d . U . . .
H00A H 0.6644 0.5754 0.4367 0.020 Uiso 1 1 calc R . . . .
H00B H 0.6299 0.7089 0.4058 0.020 Uiso 1 1 calc R . . . .
C00L C 0.6099(2) 0.9851(3) 0.57171(18) 0.0207(8) Uani 1 1 d . U . . .
H00L H 0.5802 1.0618 0.5607 0.025 Uiso 1 1 calc R . . . .
C00M C 0.4866(2) 0.4329(3) 0.27257(17) 0.0174(7) Uani 1 1 d . U . . .
H00M H 0.4348 0.3890 0.2661 0.021 Uiso 1 1 calc R . . . .
C00N C 0.6172(2) 0.7550(3) 0.56222(16) 0.0142(6) Uani 1 1 d . U . . .
C00O C 0.6392(2) 0.5597(3) 0.29221(16) 0.0151(7) Uani 1 1 d . U . . .
H00O H 0.6911 0.6034 0.2999 0.018 Uiso 1 1 calc R . . . .
C00P C 0.2787(2) 0.4097(3) 0.42786(18) 0.0170(7) Uani 1 1 d . U . . .
H00C H 0.2688 0.3876 0.4738 0.020 Uiso 1 1 calc R . . . .
H00D H 0.2384 0.3615 0.3947 0.020 Uiso 1 1 calc R . . . .
C00Q C 0.3839(2) 0.0231(3) 0.60054(18) 0.0173(7) Uani 1 1 d . U . . .
H00Q H 0.3657 -0.0586 0.6115 0.021 Uiso 1 1 calc R . . . .
C00R C 0.7329(2) 0.8719(3) 0.62825(17) 0.0184(7) Uani 1 1 d . U . . .
H00R H 0.7864 0.8719 0.6561 0.022 Uiso 1 1 calc R . . . .
C00S C 0.42393(18) 0.1029(3) 0.65347(17) 0.0145(7) Uani 1 1 d . U . . .
C00T C 0.5734(2) 0.8694(3) 0.54656(17) 0.0189(7) Uani 1 1 d . U . . .
H00T H 0.5195 0.8687 0.5192 0.023 Uiso 1 1 calc R . . . .
C00U C 0.6906(2) 0.9891(3) 0.61328(17) 0.0159(7) Uani 1 1 d . U . . .
C00V C 0.3504(2) 0.0279(4) 0.74850(19) 0.0274(8) Uani 1 1 d . U . . .
H00I H 0.3188 0.1072 0.7469 0.041 Uiso 1 1 calc GR . . . .
H00J H 0.3583 -0.0066 0.7944 0.041 Uiso 1 1 calc GR . . . .
H00K H 0.3193 -0.0331 0.7170 0.041 Uiso 1 1 calc GR . . . .
C00W C 0.4904(2) -0.0713(3) 0.73350(19) 0.0284(9) Uani 1 1 d . U . . .
H00N H 0.4592 -0.1368 0.7052 0.043 Uiso 1 1 calc GR . . . .
H00P H 0.5012 -0.0998 0.7806 0.043 Uiso 1 1 calc GR . . . .
H00S H 0.5438 -0.0555 0.7182 0.043 Uiso 1 1 calc GR . . . .
C00X C 0.4377(2) 0.0538(3) 0.72797(17) 0.0189(7) Uani 1 1 d . U . . .
C00Y C 0.1865(2) 0.6110(3) 0.41588(18) 0.0223(8) Uani 1 1 d . U . . .
H00Y H 0.1394 0.5617 0.4222 0.027 Uiso 1 1 calc R . . . .
C00Z C 0.6124(2) 0.4964(3) 0.23037(17) 0.0179(7) Uani 1 1 d . U . . .
H00Z H 0.6455 0.4981 0.1957 0.021 Uiso 1 1 calc R . . . .
C010 C 0.5353(2) 0.4304(3) 0.22102(17) 0.0205(7) Uani 1 1 d . U . . .
H010 H 0.5168 0.3850 0.1805 0.025 Uiso 1 1 calc R . . . .
C011 C 0.1787(2) 0.7430(3) 0.4066(2) 0.0262(8) Uani 1 1 d . U . . .
H011 H 0.1265 0.7837 0.4068 0.031 Uiso 1 1 calc R . . . .
C012 C 0.2502(2) 0.8140(3) 0.39704(18) 0.0222(7) Uani 1 1 d . U . . .
H012 H 0.2466 0.9030 0.3906 0.027 Uiso 1 1 calc R . . . .
C013 C 0.7456(2) 1.1083(4) 0.7220(2) 0.0299(9) Uani 1 1 d . U . . .
H01A H 0.6907 1.1056 0.7362 0.045 Uiso 1 1 calc GR . . . .
H01B H 0.7764 1.1832 0.7413 0.045 Uiso 1 1 calc GR . . . .
H01C H 0.7773 1.0319 0.7378 0.045 Uiso 1 1 calc GR . . . .
C014 C 0.7335(2) 1.1148(3) 0.64268(19) 0.0212(7) Uani 1 1 d . U . . .
C015 C 0.6810(2) 1.2349(3) 0.6186(2) 0.0364(10) Uani 1 1 d . U . . .
H01D H 0.6727 1.2401 0.5692 0.055 Uiso 1 1 calc GR . . . .
H01E H 0.7107 1.3105 0.6382 0.055 Uiso 1 1 calc GR . . . .
H01F H 0.6264 1.2296 0.6333 0.055 Uiso 1 1 calc GR . . . .
C016 C 0.8206(2) 1.1268(3) 0.6192(2) 0.0250(8) Uani 1 1 d . U . . .
H01G H 0.8547 1.0522 0.6340 0.037 Uiso 1 1 calc GR . . . .
H01H H 0.8493 1.2031 0.6390 0.037 Uiso 1 1 calc GR . . . .
H01I H 0.8122 1.1327 0.5698 0.037 Uiso 1 1 calc GR . . . .
C017 C 0.4859(2) 0.1521(3) 0.77889(18) 0.0244(8) Uani 1 1 d . U . . .
H01J H 0.5406 0.1699 0.7665 0.037 Uiso 1 1 calc GR . . . .
H01K H 0.4936 0.1172 0.8247 0.037 Uiso 1 1 calc GR . . . .
H01L H 0.4534 0.2306 0.7772 0.037 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 N1 2.037(3) . ?
Co01 N008 1.954(2) . ?
Co01 N2 2.043(3) . ?
Co01 N00A 1.945(2) . ?
S002 O004 1.442(2) . ?
S002 O005 1.451(2) . ?
S002 N00A 1.585(3) . ?
S002 C00I 1.779(3) . ?
S003 O006 1.448(2) . ?
S003 N008 1.581(3) . ?
S003 O00B 1.441(3) . ?
S003 C00N 1.772(3) . ?
N1 C00G 1.346(4) . ?
N1 C00J 1.345(4) . ?
N008 C00K 1.458(4) . ?
N2 C1 1.342(4) . ?
N2 C00M 1.351(4) . ?
N00A C00P 1.465(4) . ?
C1 C00K 1.501(4) . ?
C1 C00O 1.389(4) . ?
C2 H2 0.9300 . ?
C2 C00N 1.391(4) . ?
C2 C00R 1.380(4) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.386(5) . ?
C00E C00I 1.387(4) . ?
C00F H00F 0.9300 . ?
C00F C00I 1.390(4) . ?
C00F C00Q 1.378(5) . ?
C00G H00G 0.9300 . ?
C00G C012 1.370(5) . ?
C00H H00H 0.9300 . ?
C00H C00S 1.397(4) . ?
C00J C00P 1.507(4) . ?
C00J C00Y 1.389(4) . ?
C00K H00A 0.9700 . ?
C00K H00B 0.9700 . ?
C00L H00L 0.9300 . ?
C00L C00T 1.386(4) . ?
C00L C00U 1.398(5) . ?
C00M H00M 0.9300 . ?
C00M C010 1.377(5) . ?
C00N C00T 1.381(4) . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.384(5) . ?
C00P H00C 0.9700 . ?
C00P H00D 0.9700 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.395(4) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.394(4) . ?
C00S C00X 1.532(4) . ?
C00T H00T 0.9300 . ?
C00U C014 1.535(4) . ?
C00V H00I 0.9600 . ?
C00V H00J 0.9600 . ?
C00V H00K 0.9600 . ?
C00V C00X 1.533(5) . ?
C00W H00N 0.9600 . ?
C00W H00P 0.9600 . ?
C00W H00S 0.9600 . ?
C00W C00X 1.535(5) . ?
C00X C017 1.537(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.381(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.386(5) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C012 1.392(5) . ?
C012 H012 0.9300 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C013 C014 1.541(5) . ?
C014 C015 1.526(5) . ?
C014 C016 1.536(5) . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C017 H01J 0.9600 . ?
C017 H01K 0.9600 . ?
C017 H01L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co01 N2 125.08(10) . . ?
N008 Co01 N1 112.88(10) . . ?
N008 Co01 N2 81.54(10) . . ?
N00A Co01 N1 81.92(10) . . ?
N00A Co01 N008 146.67(11) . . ?
N00A Co01 N2 115.29(10) . . ?
O004 S002 O005 117.02(14) . . ?
O004 S002 N00A 107.32(14) . . ?
O004 S002 C00I 107.22(13) . . ?
O005 S002 N00A 111.85(13) . . ?
O005 S002 C00I 105.63(14) . . ?
N00A S002 C00I 107.32(14) . . ?
O006 S003 N008 104.60(14) . . ?
O006 S003 C00N 108.13(15) . . ?
N008 S003 C00N 107.75(15) . . ?
O00B S003 O006 117.17(17) . . ?
O00B S003 N008 113.49(15) . . ?
O00B S003 C00N 105.33(15) . . ?
C00G N1 Co01 126.4(2) . . ?
C00J N1 Co01 114.6(2) . . ?
C00J N1 C00G 118.9(3) . . ?
S003 N008 Co01 116.02(14) . . ?
C00K N008 Co01 116.67(19) . . ?
C00K N008 S003 117.5(2) . . ?
C1 N2 Co01 114.8(2) . . ?
C1 N2 C00M 119.0(3) . . ?
C00M N2 Co01 126.1(2) . . ?
S002 N00A Co01 126.87(14) . . ?
C00P N00A Co01 116.60(18) . . ?
C00P N00A S002 116.41(19) . . ?
N2 C1 C00K 116.4(3) . . ?
N2 C1 C00O 121.5(3) . . ?
C00O C1 C00K 122.0(3) . . ?
C00N C2 H2 120.4 . . ?
C00R C2 H2 120.4 . . ?
C00R C2 C00N 119.3(3) . . ?
C00H C00E H00E 120.2 . . ?
C00H C00E C00I 119.7(3) . . ?
C00I C00E H00E 120.2 . . ?
C00I C00F H00F 120.1 . . ?
C00Q C00F H00F 120.1 . . ?
C00Q C00F C00I 119.8(3) . . ?
N1 C00G H00G 118.6 . . ?
N1 C00G C012 122.7(3) . . ?
C012 C00G H00G 118.6 . . ?
C00E C00H H00H 119.2 . . ?
C00E C00H C00S 121.7(3) . . ?
C00S C00H H00H 119.2 . . ?
C00E C00I S002 120.7(2) . . ?
C00E C00I C00F 119.7(3) . . ?
C00F C00I S002 119.5(2) . . ?
N1 C00J C00P 116.6(3) . . ?
N1 C00J C00Y 121.3(3) . . ?
C00Y C00J C00P 122.1(3) . . ?
N008 C00K C1 110.2(3) . . ?
N008 C00K H00A 109.6 . . ?
N008 C00K H00B 109.6 . . ?
C1 C00K H00A 109.6 . . ?
C1 C00K H00B 109.6 . . ?
H00A C00K H00B 108.1 . . ?
C00T C00L H00L 119.3 . . ?
C00T C00L C00U 121.4(3) . . ?
C00U C00L H00L 119.3 . . ?
N2 C00M H00M 119.0 . . ?
N2 C00M C010 122.0(3) . . ?
C010 C00M H00M 119.0 . . ?
C2 C00N S003 119.3(2) . . ?
C00T C00N S003 120.5(2) . . ?
C00T C00N C2 120.1(3) . . ?
C1 C00O H00O 120.3 . . ?
C00Z C00O C1 119.3(3) . . ?
C00Z C00O H00O 120.3 . . ?
N00A C00P C00J 109.7(2) . . ?
N00A C00P H00C 109.7 . . ?
N00A C00P H00D 109.7 . . ?
C00J C00P H00C 109.7 . . ?
C00J C00P H00D 109.7 . . ?
H00C C00P H00D 108.2 . . ?
C00F C00Q H00Q 119.0 . . ?
C00F C00Q C00S 122.0(3) . . ?
C00S C00Q H00Q 119.0 . . ?
C2 C00R H00R 119.0 . . ?
C2 C00R C00U 122.1(3) . . ?
C00U C00R H00R 119.0 . . ?
C00H C00S C00X 123.4(3) . . ?
C00Q C00S C00H 117.2(3) . . ?
C00Q C00S C00X 119.4(3) . . ?
C00L C00T H00T 120.1 . . ?
C00N C00T C00L 119.8(3) . . ?
C00N C00T H00T 120.1 . . ?
C00L C00U C014 123.3(3) . . ?
C00R C00U C00L 117.3(3) . . ?
C00R C00U C014 119.4(3) . . ?
H00I C00V H00J 109.5 . . ?
H00I C00V H00K 109.5 . . ?
H00J C00V H00K 109.5 . . ?
C00X C00V H00I 109.5 . . ?
C00X C00V H00J 109.5 . . ?
C00X C00V H00K 109.5 . . ?
H00N C00W H00P 109.5 . . ?
H00N C00W H00S 109.5 . . ?
H00P C00W H00S 109.5 . . ?
C00X C00W H00N 109.5 . . ?
C00X C00W H00P 109.5 . . ?
C00X C00W H00S 109.5 . . ?
C00S C00X C00V 108.8(3) . . ?
C00S C00X C00W 109.6(3) . . ?
C00S C00X C017 112.3(3) . . ?
C00V C00X C00W 109.9(3) . . ?
C00V C00X C017 108.4(3) . . ?
C00W C00X C017 107.9(3) . . ?
C00J C00Y H00Y 120.3 . . ?
C011 C00Y C00J 119.4(3) . . ?
C011 C00Y H00Y 120.3 . . ?
C00O C00Z H00Z 120.6 . . ?
C00O C00Z C010 118.9(3) . . ?
C010 C00Z H00Z 120.6 . . ?
C00M C010 C00Z 119.2(3) . . ?
C00M C010 H010 120.4 . . ?
C00Z C010 H010 120.4 . . ?
C00Y C011 H011 120.5 . . ?
C00Y C011 C012 118.9(3) . . ?
C012 C011 H011 120.5 . . ?
C00G C012 C011 118.7(3) . . ?
C00G C012 H012 120.7 . . ?
C011 C012 H012 120.7 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C014 C013 H01A 109.5 . . ?
C014 C013 H01B 109.5 . . ?
C014 C013 H01C 109.5 . . ?
C00U C014 C013 108.4(3) . . ?
C00U C014 C016 108.6(3) . . ?
C015 C014 C00U 112.9(3) . . ?
C015 C014 C013 108.5(3) . . ?
C015 C014 C016 108.2(3) . . ?
C016 C014 C013 110.2(3) . . ?
C014 C015 H01D 109.5 . . ?
C014 C015 H01E 109.5 . . ?
C014 C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C014 C016 H01G 109.5 . . ?
C014 C016 H01H 109.5 . . ?
C014 C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00X C017 H01J 109.5 . . ?
C00X C017 H01K 109.5 . . ?
C00X C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 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_compound_5
_audit_block_doi                 10.5517/ccdc.csd.cc1z9tqt
_database_code_depnum_ccdc_archive 'CCDC 1826697'
loop_
_audit_author_name
_audit_author_address
'Tao Wu'
;CHINA
China
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H26 Co N4 O4 S2'
_chemical_formula_sum            'C32 H26 Co N4 O4 S2'
_chemical_formula_weight         653.62
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.1468(5)
_cell_length_b                   9.9155(2)
_cell_length_c                   17.9855(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.784(3)
_cell_angle_gamma                90
_cell_volume                     2927.61(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.6
_cell_measurement_theta_min      5.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7589
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.576
_diffrn_reflns_theta_min         5.137
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2619
_reflns_number_total             2908
_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       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.774
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2908
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.172
_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)+(0.1447P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.1976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_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
Co1 Co 0.0000 0.49996(6) 0.2500 0.0231(3) Uani 1 2 d S T P . .
S1 S 0.06965(4) 0.66851(7) 0.39878(4) 0.0235(3) Uani 1 1 d . . . . .
O1 O 0.08911(15) 0.6379(2) 0.48025(13) 0.0324(6) Uani 1 1 d . . . . .
O2 O 0.13546(15) 0.6613(2) 0.36385(16) 0.0361(6) Uani 1 1 d . . . . .
N1 N 0.09982(16) 0.4010(3) 0.23809(16) 0.0255(6) Uani 1 1 d . . . . .
N2 N -0.00070(16) 0.5762(3) 0.34866(16) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.12181(18) 0.4379(3) 0.17514(19) 0.0243(7) Uani 1 1 d . . . . .
C2 C 0.1899(2) 0.3817(4) 0.1602(2) 0.0337(8) Uani 1 1 d . . . . .
H2 H 0.2040 0.4065 0.1159 0.040 Uiso 1 1 calc R . . . .
C3 C 0.2360(2) 0.2898(4) 0.2106(2) 0.0420(10) Uani 1 1 d . . . . .
H3 H 0.2823 0.2531 0.2013 0.050 Uiso 1 1 calc R . . . .
C4 C 0.2136(2) 0.2518(4) 0.2753(2) 0.0414(9) Uani 1 1 d . . . . .
H4 H 0.2439 0.1885 0.3099 0.050 Uiso 1 1 calc R . . . .
C5 C 0.1450(2) 0.3098(4) 0.2876(2) 0.0338(8) Uani 1 1 d . . . . .
H5 H 0.1297 0.2852 0.3313 0.041 Uiso 1 1 calc R . . . .
C6 C -0.0678(2) 0.5385(3) 0.3788(2) 0.0288(7) Uani 1 1 d . . . . .
H6A H -0.0991 0.6180 0.3832 0.035 Uiso 1 1 calc R . . . .
H6B H -0.0466 0.4993 0.4301 0.035 Uiso 1 1 calc R . . . .
C7 C 0.0329(2) 0.8368(3) 0.38887(19) 0.0257(7) Uani 1 1 d . . . . .
C8 C -0.0417(2) 0.8619(4) 0.3379(3) 0.0494(12) Uani 1 1 d . . . . .
H8 H -0.0700 0.7932 0.3063 0.059 Uiso 1 1 calc R . . . .
C9 C -0.0759(3) 0.9921(4) 0.3332(4) 0.0660(18) Uani 1 1 d . U . . .
H9 H -0.1275 1.0079 0.2997 0.079 Uiso 1 1 calc R . . . .
C10 C -0.0343(3) 1.0940(4) 0.3770(3) 0.0544(12) Uani 1 1 d . . . . .
H10 H -0.0584 1.1786 0.3744 0.065 Uiso 1 1 calc R . . . .
C11 C 0.0453(2) 1.0738(3) 0.4267(2) 0.0336(8) Uani 1 1 d . . . . .
C12 C 0.0902(3) 1.1820(4) 0.4695(2) 0.0410(9) Uani 1 1 d . . . . .
H12 H 0.0671 1.2676 0.4653 0.049 Uiso 1 1 calc R . . . .
C13 C 0.1667(3) 1.1622(4) 0.5165(3) 0.0528(12) Uani 1 1 d . . . . .
H13 H 0.1955 1.2341 0.5448 0.063 Uiso 1 1 calc R . . . .
C14 C 0.2032(3) 1.0333(5) 0.5229(3) 0.0532(12) Uani 1 1 d . . . . .
H14 H 0.2562 1.0213 0.5545 0.064 Uiso 1 1 calc R . . . .
C15 C 0.1611(2) 0.9262(4) 0.4830(2) 0.0376(8) Uani 1 1 d . . . . .
H15 H 0.1853 0.8414 0.4884 0.045 Uiso 1 1 calc R . . . .
C16 C 0.0807(2) 0.9434(3) 0.43354(19) 0.0261(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.037(3) 2 ?
Co1 N1 2.037(3) . ?
Co1 N2 1.932(3) 2 ?
Co1 N2 1.932(3) . ?
S1 O1 1.438(2) . ?
S1 O2 1.443(2) . ?
S1 N2 1.574(3) . ?
S1 C7 1.774(3) . ?
N1 C1 1.343(4) . ?
N1 C5 1.347(4) . ?
N2 C6 1.455(4) . ?
C1 C2 1.387(4) . ?
C1 C6 1.509(5) 2 ?
C2 C3 1.365(6) . ?
C3 C4 1.380(6) . ?
C4 C5 1.382(5) . ?
C6 C1 1.509(5) 2 ?
C7 C8 1.365(5) . ?
C7 C16 1.433(4) . ?
C8 C9 1.410(6) . ?
C9 C10 1.351(6) . ?
C10 C11 1.413(5) . ?
C11 C12 1.412(5) . ?
C11 C16 1.419(5) . ?
C12 C13 1.355(6) . ?
C13 C14 1.413(6) . ?
C14 C15 1.365(6) . ?
C15 C16 1.419(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 122.44(15) . 2 ?
N2 Co1 N1 120.88(11) 2 2 ?
N2 Co1 N1 120.88(11) . . ?
N2 Co1 N1 82.15(11) 2 . ?
N2 Co1 N1 82.15(11) . 2 ?
N2 Co1 N2 133.95(17) . 2 ?
O1 S1 O2 116.91(16) . . ?
O1 S1 N2 111.99(14) . . ?
O1 S1 C7 105.80(15) . . ?
O2 S1 N2 106.74(15) . . ?
O2 S1 C7 107.60(15) . . ?
N2 S1 C7 107.37(15) . . ?
C1 N1 Co1 114.0(2) . . ?
C1 N1 C5 119.5(3) . . ?
C5 N1 Co1 126.5(2) . . ?
S1 N2 Co1 123.13(15) . . ?
C6 N2 Co1 117.2(2) . . ?
C6 N2 S1 119.6(2) . . ?
N1 C1 C2 120.7(3) . . ?
N1 C1 C6 116.9(3) . 2 ?
C2 C1 C6 122.4(3) . 2 ?
C3 C2 C1 119.9(4) . . ?
C2 C3 C4 119.5(3) . . ?
C3 C4 C5 118.6(4) . . ?
N1 C5 C4 121.8(4) . . ?
N2 C6 C1 109.5(3) . 2 ?
C8 C7 S1 118.4(3) . . ?
C8 C7 C16 121.0(3) . . ?
C16 C7 S1 120.6(2) . . ?
C7 C8 C9 120.1(4) . . ?
C10 C9 C8 120.7(4) . . ?
C9 C10 C11 120.8(4) . . ?
C10 C11 C16 119.7(3) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 C16 119.5(3) . . ?
C13 C12 C11 120.5(3) . . ?
C12 C13 C14 120.6(4) . . ?
C15 C14 C13 120.4(4) . . ?
C14 C15 C16 120.5(4) . . ?
C11 C16 C7 117.6(3) . . ?
C11 C16 C15 118.5(3) . . ?
C15 C16 C7 123.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
