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

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

data_hol0064
_database_code_depnum_ccdc_archive 'CCDC 2113875'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H32 N8 O8 S Zn2, 2(H2 O)'
_chemical_formula_sum            'C48 H36 N8 O10 S Zn2'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         1047.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.9944(9)
_cell_length_b                   22.1650(18)
_cell_length_c                   18.7012(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.251(6)
_cell_angle_gamma                90
_cell_volume                     4557.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2142
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      17.5
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.168
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5692
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63516
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_av_R_equivalents  0.1800
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.425
_diffrn_reflns_theta_max         25.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8391
_reflns_number_gt                5092

_reflns_threshold_expression     I>2σ
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+10.4379P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8391
_refine_ls_number_parameters     623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.92822(6) 0.23866(3) -0.09628(4) 0.0288(2) Uani 1 1 d . . . . .
Zn1 Zn 0.75102(6) 0.22367(3) 0.04983(4) 0.0293(2) Uani 1 1 d . . . . .
S1 S 0.11630(14) 0.20053(7) 0.26321(8) 0.0316(4) Uani 1 1 d . . . . .
O1 O 0.7728(3) 0.23206(18) -0.0506(2) 0.0319(10) Uani 1 1 d . . . . .
H1 H 0.7022 0.2330 -0.0801 0.038 Uiso 1 1 calc R U . . .
O2 O 0.5768(4) 0.2359(2) 0.0615(2) 0.0410(11) Uani 1 1 d . . . . .
O3 O 0.5805(4) 0.2197(2) 0.1796(2) 0.0411(11) Uani 1 1 d . . . . .
O4 O 0.0197(4) 0.21173(18) -0.0126(2) 0.0317(10) Uani 1 1 d . . . . .
O5 O 0.1903(4) 0.2226(2) -0.0736(2) 0.0458(12) Uani 1 1 d . . . . .
O6 O 0.1322(4) 0.13722(19) 0.2794(2) 0.0439(12) Uani 1 1 d . . . . .
O7 O -0.0091(4) 0.2166(2) 0.2473(2) 0.0475(13) Uani 1 1 d . . . . .
O8 O 0.1732(4) 0.2398(2) 0.3159(2) 0.0413(11) Uani 1 1 d . . . . .
N1 N 0.8366(5) 0.2901(2) 0.1007(3) 0.0314(12) Uani 1 1 d . . . . .
N2 N 0.8580(4) 0.3674(2) 0.1734(3) 0.0321(12) Uani 1 1 d . . . . .
N3 N 0.7234(5) 0.5503(2) 0.3666(3) 0.0418(14) Uani 1 1 d . . . . .
N4 N 0.7906(5) 0.1390(2) 0.0801(3) 0.0349(13) Uani 1 1 d . . . . .
N5 N 0.9326(4) 0.1792(2) -0.1747(3) 0.0316(12) Uani 1 1 d . . . . .
N6 N 0.8633(4) 0.1074(2) -0.2445(3) 0.0333(13) Uani 1 1 d . . . . .
N7 N 0.5713(5) -0.0845(2) -0.3387(3) 0.0335(12) Uani 1 1 d . . . . .
N8 N 0.9660(4) 0.3230(2) -0.1243(3) 0.0309(12) Uani 1 1 d . . . . .
C25 C 0.8767(6) 0.4123(3) 0.2921(4) 0.0367(16) Uani 1 1 d . . . . .
C24 C 0.9567(6) 0.3657(3) 0.3170(4) 0.0452(18) Uani 1 1 d . . . . .
H2 H 0.9770 0.3331 0.2862 0.054 Uiso 1 1 calc R U . . .
C23 C 1.0030(7) 0.3676(3) 0.3831(4) 0.052(2) Uani 1 1 d . . . . .
H23 H 1.0568 0.3367 0.3985 0.063 Uiso 1 1 calc R U . . .
C22 C 0.9736(7) 0.4147(4) 0.4304(4) 0.059(2) Uani 1 1 d . . . . .
H22 H 1.0072 0.4147 0.4773 0.070 Uiso 1 1 calc R U . . .
C21 C 0.8982(7) 0.4600(3) 0.4103(4) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.8809 0.4917 0.4429 0.061 Uiso 1 1 calc R U . . .
C20 C 0.8440(6) 0.4607(3) 0.3405(4) 0.0403(17) Uani 1 1 d . . . . .
C19 C 0.7611(6) 0.5044(3) 0.3173(4) 0.0378(16) Uani 1 1 d . . . . .
C18 C 0.7079(6) 0.5048(3) 0.2495(4) 0.0367(16) Uani 1 1 d . . . . .
C17 C 0.6195(6) 0.5476(3) 0.2262(4) 0.0446(18) Uani 1 1 d . . . . .
H17 H 0.5944 0.5785 0.2581 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5706(7) 0.5453(3) 0.1599(4) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.5110 0.5740 0.1459 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6080(7) 0.5000(3) 0.1114(4) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.5732 0.4990 0.0648 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6920(6) 0.4582(3) 0.1296(4) 0.0399(17) Uani 1 1 d . . . . .
H14 H 0.7159 0.4287 0.0957 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8268(6) 0.4140(3) 0.2238(4) 0.0361(16) Uani 1 1 d . . . . .
C13 C 0.7450(6) 0.4580(3) 0.1994(4) 0.0363(16) Uani 1 1 d . . . . .
C9 C 0.7946(6) 0.3176(3) 0.1580(3) 0.0336(15) Uani 1 1 d . . . . .
H9 H 0.7272 0.3037 0.1851 0.040 Uiso 1 1 calc R U . . .
C10 C 0.9343(6) 0.3254(3) 0.0788(3) 0.0372(16) Uani 1 1 d . . . . .
H10 H 0.9848 0.3169 0.0390 0.045 Uiso 1 1 calc R U . . .
C11 C 0.9466(6) 0.3730(3) 0.1219(4) 0.0407(17) Uani 1 1 d . . . . .
H11 H 1.0047 0.4045 0.1179 0.049 Uiso 1 1 calc R U . . .
C27 C 0.6331(6) 0.5454(3) 0.4169(4) 0.0476(19) Uani 1 1 d . . . . .
H27 H 0.5843 0.5115 0.4272 0.057 Uiso 1 1 d R U . . .
C32 C 0.7815(5) 0.0613(3) -0.2698(3) 0.0310(15) Uani 1 1 d . . . . .
C45 C 0.7521(6) 0.0583(3) -0.3410(3) 0.0330(15) Uani 1 1 d . . . . .
C44 C 0.7886(6) 0.1031(3) -0.3924(4) 0.0399(17) Uani 1 1 d . . . . .
H44 H 0.8360 0.1365 -0.3769 0.048 Uiso 1 1 calc R U . . .
C43 C 0.7572(7) 0.0987(3) -0.4616(4) 0.0465(18) Uani 1 1 d . . . . .
H43 H 0.7835 0.1284 -0.4947 0.056 Uiso 1 1 calc R U . . .
C42 C 0.6839(6) 0.0490(3) -0.4855(4) 0.0432(17) Uani 1 1 d . . . . .
H42 H 0.6610 0.0466 -0.5345 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6467(6) 0.0052(3) -0.4395(3) 0.0396(16) Uani 1 1 d . . . . .
H41 H 0.5996 -0.0277 -0.4566 0.048 Uiso 1 1 calc R U . . .
C40 C 0.6782(5) 0.0087(3) -0.3654(3) 0.0311(15) Uani 1 1 d . . . . .
C39 C 0.6395(6) -0.0334(3) -0.3147(3) 0.0321(15) Uani 1 1 d . . . . .
C38 C 0.6658(6) -0.0294(3) -0.2423(4) 0.0354(15) Uani 1 1 d . . . . .
C33 C 0.7436(6) 0.0189(3) -0.2187(3) 0.0342(15) Uani 1 1 d . . . . .
C34 C 0.7797(7) 0.0201(3) -0.1453(4) 0.0453(18) Uani 1 1 d . . . . .
H34 H 0.8322 0.0511 -0.1285 0.054 Uiso 1 1 calc R U . . .
C35 C 0.7394(7) -0.0225(3) -0.0996(4) 0.054(2) Uani 1 1 d . . . . .
H35 H 0.7640 -0.0207 -0.0509 0.065 Uiso 1 1 calc R U . . .
C36 C 0.6621(7) -0.0697(3) -0.1221(4) 0.051(2) Uani 1 1 d . . . . .
H36 H 0.6351 -0.0993 -0.0889 0.061 Uiso 1 1 calc R U . . .
C37 C 0.6274(7) -0.0723(3) -0.1909(4) 0.0428(18) Uani 1 1 d . . . . .
H37 H 0.5750 -0.1040 -0.2057 0.051 Uiso 1 1 calc R U . . .
C47 C 0.4470(6) -0.0940(3) -0.3340(3) 0.0377(16) Uani 1 1 d . . . . .
H47 H 0.3882 -0.0654 -0.3196 0.045 Uiso 1 1 d R U . . .
C31 C 0.9877(6) 0.1050(3) -0.2484(4) 0.0478(19) Uani 1 1 d . . . . .
H31 H 1.0350 0.0775 -0.2756 0.057 Uiso 1 1 calc R U . . .
C30 C 1.0295(6) 0.1497(3) -0.2057(4) 0.0501(19) Uani 1 1 d . . . . .
H30 H 1.1128 0.1593 -0.1982 0.060 Uiso 1 1 calc R U . . .
C29 C 0.8349(6) 0.1524(3) -0.2002(3) 0.0322(15) Uani 1 1 d . . . . .
H29 H 0.7541 0.1638 -0.1885 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3881(5) 0.2253(3) 0.1209(3) 0.0283(14) Uani 1 1 d . . . . .
C3 C 0.3233(5) 0.2205(3) 0.1841(3) 0.0285(14) Uani 1 1 d . . . . .
H3 H 0.3646 0.2224 0.2287 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1978(5) 0.2128(3) 0.1821(3) 0.0282(14) Uani 1 1 d . . . . .
C5 C 0.1378(5) 0.2107(3) 0.1172(3) 0.0312(14) Uani 1 1 d . . . . .
H5 H 0.0522 0.2050 0.1160 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2013(5) 0.2168(3) 0.0538(3) 0.0292(14) Uani 1 1 d . . . . .
C7 C 0.3262(5) 0.2240(3) 0.0560(3) 0.0322(15) Uani 1 1 d . . . . .
H7 H 0.3702 0.2282 0.0127 0.039 Uiso 1 1 calc R U . . .
C1 C 0.5256(6) 0.2274(3) 0.1238(4) 0.0335(15) Uani 1 1 d . . . . .
C8 C 0.1351(6) 0.2166(3) -0.0166(3) 0.0330(15) Uani 1 1 d . . . . .
C48 C 1.0754(6) 0.3500(3) -0.1433(3) 0.0356(16) Uani 1 1 d . . . . .
H48 H 1.1526 0.3316 -0.1409 0.043 Uiso 1 1 d R U . . .
C46 C 0.8822(6) 0.3631(3) -0.1354(3) 0.0342(15) Uani 1 1 d . . . . .
H46 H 0.7982 0.3566 -0.1291 0.041 Uiso 1 1 d R U . . .
C26 C 0.7346(6) 0.1075(3) 0.1311(4) 0.0410(17) Uani 1 1 d . . . . .
H26 H 0.6738 0.1228 0.1617 0.049 Uiso 1 1 d R U . . .
C28 C 0.8746(6) 0.1001(3) 0.0508(4) 0.0436(18) Uani 1 1 d . . . . .
H28 H 0.9277 0.1105 0.0132 0.052 Uiso 1 1 d R U . . .
O9 O 0.8688(4) 0.1966(2) 0.3802(3) 0.0656(16) Uani 1 1 d G . . . .
H9A H 0.8615 0.2342 0.3881 0.098 Uiso 1 1 d G U . . .
H9B H 0.9160 0.1944 0.3444 0.098 Uiso 1 1 d G U . . .
O10 O 0.0613(4) 0.1533(3) 0.4745(4) 0.126(3) Uani 1 1 d G . . . .
H10A H -0.0103 0.1542 0.4571 0.188 Uiso 1 1 d G U . . .
H10B H 0.0638 0.1829 0.5033 0.188 Uiso 1 1 d G 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
Zn2 O1 1.919(4) . ?
Zn2 O4 1.950(4) 1_655 ?
Zn2 N5 1.973(5) . ?
Zn2 N8 1.985(5) . ?
Zn1 O1 1.904(4) . ?
Zn1 O2 1.948(4) . ?
Zn1 N1 1.989(5) . ?
Zn1 N4 2.007(5) . ?
S1 O6 1.446(5) . ?
S1 O7 1.453(5) . ?
S1 O8 1.454(4) . ?
S1 C4 1.786(6) . ?
O1 H1 0.9500 . ?
O2 C1 1.309(7) . ?
O3 C1 1.216(7) . ?
O4 C8 1.277(7) . ?
O4 Zn2 1.950(4) 1_455 ?
O5 C8 1.235(7) . ?
N1 C9 1.317(7) . ?
N1 C10 1.392(7) . ?
N2 C9 1.335(7) . ?
N2 C11 1.378(8) . ?
N2 C12 1.442(7) . ?
N3 C26 1.351(8) 2_655 ?
N3 C27 1.375(8) . ?
N3 C19 1.436(8) . ?
N4 C26 1.334(8) . ?
N4 C28 1.378(8) . ?
N5 C29 1.314(8) . ?
N5 C30 1.380(8) . ?
N6 C29 1.336(7) . ?
N6 C31 1.372(8) . ?
N6 C32 1.439(7) . ?
N7 C46 1.359(7) 2_644 ?
N7 C47 1.386(8) . ?
N7 C39 1.430(7) . ?
N8 C46 1.296(8) . ?
N8 C48 1.391(7) . ?
C25 C12 1.388(9) . ?
C25 C24 1.433(9) . ?
C25 C20 1.450(9) . ?
C24 C23 1.337(9) . ?
C24 H2 0.9500 . ?
C23 C22 1.406(10) . ?
C23 H23 0.9500 . ?
C22 C21 1.354(10) . ?
C22 H22 0.9500 . ?
C21 C20 1.432(10) . ?
C21 H21 0.9500 . ?
C20 C19 1.398(9) . ?
C19 C18 1.393(9) . ?
C18 C17 1.424(9) . ?
C18 C13 1.458(9) . ?
C17 C16 1.351(10) . ?
C17 H17 0.9500 . ?
C16 C15 1.416(10) . ?
C16 H16 0.9500 . ?
C15 C14 1.351(9) . ?
C15 H15 0.9500 . ?
C14 C13 1.427(9) . ?
C14 H14 0.9500 . ?
C12 C13 1.402(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.334(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C27 C28 1.357(9) 2_655 ?
C27 H27 0.9441 . ?
C32 C45 1.370(8) . ?
C32 C33 1.403(9) . ?
C45 C44 1.439(9) . ?
C45 C40 1.441(8) . ?
C44 C43 1.341(9) . ?
C44 H44 0.9500 . ?
C43 C42 1.435(10) . ?
C43 H43 0.9500 . ?
C42 C41 1.362(9) . ?
C42 H42 0.9500 . ?
C41 C40 1.428(9) . ?
C41 H41 0.9500 . ?
C40 C39 1.397(9) . ?
C39 C38 1.387(9) . ?
C38 C37 1.416(9) . ?
C38 C33 1.439(9) . ?
C33 C34 1.427(9) . ?
C34 C35 1.350(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.411(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.343(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C47 C48 1.335(8) 2_644 ?
C47 H47 0.9438 . ?
C31 C30 1.350(9) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C2 C7 1.389(8) . ?
C2 C3 1.386(8) . ?
C2 C1 1.513(8) . ?
C3 C4 1.390(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(8) . ?
C5 C6 1.386(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(8) . ?
C6 C8 1.501(9) . ?
C7 H7 0.9500 . ?
C48 C47 1.335(8) 2_654 ?
C48 H48 0.9433 . ?
C46 N7 1.359(7) 2_654 ?
C46 H46 0.9428 . ?
C26 N3 1.351(8) 2_645 ?
C26 H26 0.9443 . ?
C28 C27 1.357(9) 2_645 ?
C28 H28 0.9450 . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8501 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8499 . ?

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
O1 Zn2 O4 94.39(17) . 1_655 ?
O1 Zn2 N5 107.73(19) . . ?
O4 Zn2 N5 112.20(19) 1_655 . ?
O1 Zn2 N8 112.14(19) . . ?
O4 Zn2 N8 113.12(19) 1_655 . ?
N5 Zn2 N8 115.3(2) . . ?
O1 Zn1 O2 103.02(18) . . ?
O1 Zn1 N1 109.79(19) . . ?
O2 Zn1 N1 107.9(2) . . ?
O1 Zn1 N4 109.96(19) . . ?
O2 Zn1 N4 108.1(2) . . ?
N1 Zn1 N4 117.1(2) . . ?
O6 S1 O7 113.2(3) . . ?
O6 S1 O8 112.8(3) . . ?
O7 S1 O8 113.3(3) . . ?
O6 S1 C4 105.4(3) . . ?
O7 S1 C4 105.6(3) . . ?
O8 S1 C4 105.6(3) . . ?
Zn1 O1 Zn2 124.2(2) . . ?
Zn1 O1 H1 117.9 . . ?
Zn2 O1 H1 117.9 . . ?
C1 O2 Zn1 120.5(4) . . ?
C8 O4 Zn2 115.8(4) . 1_455 ?
C9 N1 C10 104.7(5) . . ?
C9 N1 Zn1 124.4(4) . . ?
C10 N1 Zn1 129.8(4) . . ?
C9 N2 C11 107.2(5) . . ?
C9 N2 C12 127.4(5) . . ?
C11 N2 C12 124.2(5) . . ?
C26 N3 C27 107.4(5) 2_655 . ?
C26 N3 C19 125.9(5) 2_655 . ?
C27 N3 C19 126.6(5) . . ?
C26 N4 C28 105.6(5) . . ?
C26 N4 Zn1 126.2(4) . . ?
C28 N4 Zn1 128.1(4) . . ?
C29 N5 C30 105.4(5) . . ?
C29 N5 Zn2 123.2(4) . . ?
C30 N5 Zn2 130.6(5) . . ?
C29 N6 C31 107.2(5) . . ?
C29 N6 C32 126.0(5) . . ?
C31 N6 C32 125.3(5) . . ?
C46 N7 C47 105.5(5) 2_644 . ?
C46 N7 C39 126.3(5) 2_644 . ?
C47 N7 C39 127.9(5) . . ?
C46 N8 C48 106.2(5) . . ?
C46 N8 Zn2 122.6(4) . . ?
C48 N8 Zn2 130.9(4) . . ?
C12 C25 C24 123.9(6) . . ?
C12 C25 C20 117.1(6) . . ?
C24 C25 C20 119.0(6) . . ?
C23 C24 C25 120.5(7) . . ?
C23 C24 H2 119.8 . . ?
C25 C24 H2 119.8 . . ?
C24 C23 C22 121.3(8) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C21 C22 C23 121.1(8) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C21 C20 120.9(7) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C19 C20 C21 124.0(6) . . ?
C19 C20 C25 118.8(6) . . ?
C21 C20 C25 117.2(7) . . ?
C20 C19 C18 124.0(6) . . ?
C20 C19 N3 118.8(6) . . ?
C18 C19 N3 117.2(6) . . ?
C19 C18 C17 124.5(6) . . ?
C19 C18 C13 117.5(6) . . ?
C17 C18 C13 118.0(7) . . ?
C16 C17 C18 121.6(7) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 C16 121.6(8) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C25 C12 C13 124.7(6) . . ?
C25 C12 N2 119.2(6) . . ?
C13 C12 N2 116.1(6) . . ?
C12 C13 C14 124.0(6) . . ?
C12 C13 C18 117.8(6) . . ?
C14 C13 C18 118.1(6) . . ?
N1 C9 N2 111.8(5) . . ?
N1 C9 H9 124.1 . . ?
N2 C9 H9 124.1 . . ?
C11 C10 N1 110.1(6) . . ?
C11 C10 H10 125.0 . . ?
N1 C10 H10 125.0 . . ?
C10 C11 N2 106.2(6) . . ?
C10 C11 H11 126.9 . . ?
N2 C11 H11 126.9 . . ?
C28 C27 N3 106.3(6) 2_655 . ?
C28 C27 H27 125.8 2_655 . ?
N3 C27 H27 127.9 . . ?
C45 C32 C33 124.0(6) . . ?
C45 C32 N6 119.8(6) . . ?
C33 C32 N6 116.0(6) . . ?
C32 C45 C44 123.4(6) . . ?
C32 C45 C40 118.4(6) . . ?
C44 C45 C40 118.2(6) . . ?
C43 C44 C45 121.5(6) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C43 C42 119.9(7) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C41 C42 C43 121.3(7) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C41 C40 120.2(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C39 C40 C41 123.3(6) . . ?
C39 C40 C45 117.9(6) . . ?
C41 C40 C45 118.8(6) . . ?
C38 C39 C40 123.9(6) . . ?
C38 C39 N7 117.6(5) . . ?
C40 C39 N7 118.5(6) . . ?
C39 C38 C37 124.0(6) . . ?
C39 C38 C33 117.8(6) . . ?
C37 C38 C33 118.1(6) . . ?
C32 C33 C34 124.0(6) . . ?
C32 C33 C38 117.9(6) . . ?
C34 C33 C38 118.0(6) . . ?
C35 C34 C33 120.3(7) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 122.0(7) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C37 C36 C35 119.0(7) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 122.5(7) . . ?
C36 C37 H37 118.7 . . ?
C38 C37 H37 118.7 . . ?
C48 C47 N7 107.5(6) 2_644 . ?
C48 C47 H47 126.0 2_644 . ?
N7 C47 H47 126.4 . . ?
C30 C31 N6 106.1(6) . . ?
C30 C31 H31 126.9 . . ?
N6 C31 H31 126.9 . . ?
C31 C30 N5 109.5(6) . . ?
C31 C30 H30 125.2 . . ?
N5 C30 H30 125.2 . . ?
N5 C29 N6 111.7(5) . . ?
N5 C29 H29 124.2 . . ?
N6 C29 H29 124.2 . . ?
C7 C2 C3 119.4(5) . . ?
C7 C2 C1 121.1(5) . . ?
C3 C2 C1 119.3(6) . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 S1 120.1(5) . . ?
C3 C4 S1 119.8(5) . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 C8 120.3(5) . . ?
C5 C6 C8 120.5(6) . . ?
C6 C7 C2 120.7(5) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O3 C1 O2 124.7(6) . . ?
O3 C1 C2 121.2(6) . . ?
O2 C1 C2 114.0(6) . . ?
O5 C8 O4 123.5(6) . . ?
O5 C8 C6 121.2(6) . . ?
O4 C8 C6 115.2(5) . . ?
C47 C48 N8 108.9(6) 2_654 . ?
C47 C48 H48 125.6 2_654 . ?
N8 C48 H48 125.5 . . ?
N8 C46 N7 112.0(6) . 2_654 ?
N8 C46 H46 124.8 . . ?
N7 C46 H46 123.1 2_654 . ?
N4 C26 N3 110.8(6) . 2_645 ?
N4 C26 H26 125.1 . . ?
N3 C26 H26 124.1 2_645 . ?
C27 C28 N4 109.8(6) 2_645 . ?
C27 C28 H28 126.0 2_645 . ?
N4 C28 H28 124.2 . . ?
H9A O9 H9B 104.5 . . ?
H10A O10 H10B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C25 C24 C23 178.8(7) . . . . ?
C20 C25 C24 C23 -1.8(10) . . . . ?
C25 C24 C23 C22 0.9(11) . . . . ?
C24 C23 C22 C21 -0.7(13) . . . . ?
C23 C22 C21 C20 1.3(12) . . . . ?
C22 C21 C20 C19 176.9(7) . . . . ?
C22 C21 C20 C25 -2.1(10) . . . . ?
C12 C25 C20 C19 2.7(9) . . . . ?
C24 C25 C20 C19 -176.8(6) . . . . ?
C12 C25 C20 C21 -178.2(6) . . . . ?
C24 C25 C20 C21 2.3(9) . . . . ?
C21 C20 C19 C18 -179.6(6) . . . . ?
C25 C20 C19 C18 -0.6(10) . . . . ?
C21 C20 C19 N3 -2.6(10) . . . . ?
C25 C20 C19 N3 176.4(5) . . . . ?
C26 N3 C19 C20 101.1(8) 2_655 . . . ?
C27 N3 C19 C20 -83.3(9) . . . . ?
C26 N3 C19 C18 -81.7(9) 2_655 . . . ?
C27 N3 C19 C18 93.9(8) . . . . ?
C20 C19 C18 C17 177.2(6) . . . . ?
N3 C19 C18 C17 0.2(9) . . . . ?
C20 C19 C18 C13 -2.4(9) . . . . ?
N3 C19 C18 C13 -179.5(5) . . . . ?
C19 C18 C17 C16 -179.4(7) . . . . ?
C13 C18 C17 C16 0.2(9) . . . . ?
C18 C17 C16 C15 -0.8(11) . . . . ?
C17 C16 C15 C14 0.4(11) . . . . ?
C16 C15 C14 C13 0.7(10) . . . . ?
C24 C25 C12 C13 177.6(6) . . . . ?
C20 C25 C12 C13 -1.8(9) . . . . ?
C24 C25 C12 N2 -1.5(9) . . . . ?
C20 C25 C12 N2 179.1(5) . . . . ?
C9 N2 C12 C25 96.9(8) . . . . ?
C11 N2 C12 C25 -97.4(8) . . . . ?
C9 N2 C12 C13 -82.2(8) . . . . ?
C11 N2 C12 C13 83.4(8) . . . . ?
C25 C12 C13 C14 -178.2(6) . . . . ?
N2 C12 C13 C14 0.9(9) . . . . ?
C25 C12 C13 C18 -1.2(9) . . . . ?
N2 C12 C13 C18 177.9(5) . . . . ?
C15 C14 C13 C12 175.8(6) . . . . ?
C15 C14 C13 C18 -1.2(9) . . . . ?
C19 C18 C13 C12 3.3(8) . . . . ?
C17 C18 C13 C12 -176.4(6) . . . . ?
C19 C18 C13 C14 -179.5(6) . . . . ?
C17 C18 C13 C14 0.8(8) . . . . ?
C10 N1 C9 N2 0.2(7) . . . . ?
Zn1 N1 C9 N2 -168.4(4) . . . . ?
C11 N2 C9 N1 0.8(8) . . . . ?
C12 N2 C9 N1 168.5(6) . . . . ?
C9 N1 C10 C11 -1.2(8) . . . . ?
Zn1 N1 C10 C11 166.5(5) . . . . ?
N1 C10 C11 N2 1.7(8) . . . . ?
C9 N2 C11 C10 -1.6(8) . . . . ?
C12 N2 C11 C10 -169.7(6) . . . . ?
C26 N3 C27 C28 -1.3(8) 2_655 . . 2_655 ?
C19 N3 C27 C28 -177.5(7) . . . 2_655 ?
C29 N6 C32 C45 114.6(7) . . . . ?
C31 N6 C32 C45 -81.2(8) . . . . ?
C29 N6 C32 C33 -69.8(8) . . . . ?
C31 N6 C32 C33 94.3(8) . . . . ?
C33 C32 C45 C44 178.1(6) . . . . ?
N6 C32 C45 C44 -6.8(9) . . . . ?
C33 C32 C45 C40 -0.2(9) . . . . ?
N6 C32 C45 C40 174.9(5) . . . . ?
C32 C45 C44 C43 -179.6(6) . . . . ?
C40 C45 C44 C43 -1.2(9) . . . . ?
C45 C44 C43 C42 1.0(10) . . . . ?
C44 C43 C42 C41 -1.1(11) . . . . ?
C43 C42 C41 C40 1.3(10) . . . . ?
C42 C41 C40 C39 177.6(6) . . . . ?
C42 C41 C40 C45 -1.5(9) . . . . ?
C32 C45 C40 C39 0.7(8) . . . . ?
C44 C45 C40 C39 -177.7(6) . . . . ?
C32 C45 C40 C41 179.8(6) . . . . ?
C44 C45 C40 C41 1.4(9) . . . . ?
C41 C40 C39 C38 -177.6(6) . . . . ?
C45 C40 C39 C38 1.4(9) . . . . ?
C41 C40 C39 N7 4.1(9) . . . . ?
C45 C40 C39 N7 -176.8(5) . . . . ?
C46 N7 C39 C38 -94.1(7) 2_644 . . . ?
C47 N7 C39 C38 78.8(8) . . . . ?
C46 N7 C39 C40 84.3(8) 2_644 . . . ?
C47 N7 C39 C40 -102.8(7) . . . . ?
C40 C39 C38 C37 -179.5(6) . . . . ?
N7 C39 C38 C37 -1.2(9) . . . . ?
C40 C39 C38 C33 -3.9(9) . . . . ?
N7 C39 C38 C33 174.4(5) . . . . ?
C45 C32 C33 C34 176.4(6) . . . . ?
N6 C32 C33 C34 1.1(9) . . . . ?
C45 C32 C33 C38 -2.2(9) . . . . ?
N6 C32 C33 C38 -177.5(5) . . . . ?
C39 C38 C33 C32 4.1(9) . . . . ?
C37 C38 C33 C32 180.0(6) . . . . ?
C39 C38 C33 C34 -174.6(6) . . . . ?
C37 C38 C33 C34 1.3(9) . . . . ?
C32 C33 C34 C35 -179.8(7) . . . . ?
C38 C33 C34 C35 -1.1(10) . . . . ?
C33 C34 C35 C36 0.5(11) . . . . ?
C34 C35 C36 C37 -0.1(12) . . . . ?
C35 C36 C37 C38 0.3(11) . . . . ?
C39 C38 C37 C36 174.7(7) . . . . ?
C33 C38 C37 C36 -0.9(10) . . . . ?
C46 N7 C47 C48 -0.1(7) 2_644 . . 2_644 ?
C39 N7 C47 C48 -174.1(6) . . . 2_644 ?
C29 N6 C31 C30 -0.3(8) . . . . ?
C32 N6 C31 C30 -166.9(6) . . . . ?
N6 C31 C30 N5 0.8(9) . . . . ?
C29 N5 C30 C31 -1.0(8) . . . . ?
Zn2 N5 C30 C31 168.8(5) . . . . ?
C30 N5 C29 N6 0.9(7) . . . . ?
Zn2 N5 C29 N6 -169.9(4) . . . . ?
C31 N6 C29 N5 -0.4(8) . . . . ?
C32 N6 C29 N5 166.1(6) . . . . ?
C7 C2 C3 C4 1.7(9) . . . . ?
C1 C2 C3 C4 -174.0(5) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C2 C3 C4 S1 174.9(4) . . . . ?
O6 S1 C4 C5 95.2(5) . . . . ?
O7 S1 C4 C5 -24.9(6) . . . . ?
O8 S1 C4 C5 -145.2(5) . . . . ?
O6 S1 C4 C3 -80.5(5) . . . . ?
O7 S1 C4 C3 159.4(5) . . . . ?
O8 S1 C4 C3 39.1(5) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
S1 C4 C5 C6 -176.4(5) . . . . ?
C4 C5 C6 C7 1.2(9) . . . . ?
C4 C5 C6 C8 -177.9(5) . . . . ?
C5 C6 C7 C2 -0.1(9) . . . . ?
C8 C6 C7 C2 179.0(5) . . . . ?
C3 C2 C7 C6 -1.3(9) . . . . ?
C1 C2 C7 C6 174.4(5) . . . . ?
Zn1 O2 C1 O3 10.2(9) . . . . ?
Zn1 O2 C1 C2 -167.3(4) . . . . ?
C7 C2 C1 O3 -169.2(6) . . . . ?
C3 C2 C1 O3 6.5(9) . . . . ?
C7 C2 C1 O2 8.5(8) . . . . ?
C3 C2 C1 O2 -175.8(5) . . . . ?
Zn2 O4 C8 O5 -18.2(8) 1_455 . . . ?
Zn2 O4 C8 C6 159.6(4) 1_455 . . . ?
C7 C6 C8 O5 0.2(9) . . . . ?
C5 C6 C8 O5 179.3(6) . . . . ?
C7 C6 C8 O4 -177.7(5) . . . . ?
C5 C6 C8 O4 1.4(8) . . . . ?
C46 N8 C48 C47 -0.6(7) . . . 2_654 ?
Zn2 N8 C48 C47 172.7(4) . . . 2_654 ?
C48 N8 C46 N7 0.5(7) . . . 2_654 ?
Zn2 N8 C46 N7 -173.5(4) . . . 2_654 ?
C28 N4 C26 N3 -2.1(8) . . . 2_645 ?
Zn1 N4 C26 N3 174.5(4) . . . 2_645 ?
C26 N4 C28 C27 1.3(8) . . . 2_645 ?
Zn1 N4 C28 C27 -175.3(5) . . . 2_645 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O5 0.85 2.23 2.797(7) 123.8 4_666
O9 H9B O7 0.85 2.06 2.864(6) 158.5 1_655
O10 H10A O9 0.85 2.17 2.912(8) 145.9 1_455
O10 H10B O2 0.85 2.11 2.951(8) 171.6 4_566
O1 H1 O8 0.95 2.06 2.792(6) 132.6 4_665

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.107

_shelxl_version_number           2014-3


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
####################################################################### 
# 
# 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_mo_hoL001_0m
_database_code_depnum_ccdc_archive 'CCDC 2113874'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H27 Co N6 O8 S, H2 O'
_chemical_formula_sum            'C38 H29 Co N6 O9 S'
_chemical_formula_weight         804.688
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.1899(7)
_cell_length_b                   11.1150(8)
_cell_length_c                   19.4654(15)
_cell_angle_alpha                100.329(3)
_cell_angle_beta                 94.053(3)
_cell_angle_gamma                113.601(3)
_cell_volume                     1769.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.83
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8503
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0616 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.9162.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      .
_exptl_crystal_description       blocks
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.9948
_diffrn_reflns_Laue_measured_fraction_max 0.9955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37255
_diffrn_reflns_point_group_measured_fraction_full 0.9948
_diffrn_reflns_point_group_measured_fraction_max 0.9955
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                7047
_reflns_number_total             7698
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX2 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_refine_diff_density_max         0.4164
_refine_diff_density_min         -0.6005
_refine_diff_density_rms         0.0632
_refine_ls_d_res_high            0.7828
_refine_ls_d_res_low             6.7996
_refine_ls_goodness_of_fit_ref   1.0140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7698
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.0139
_refine_ls_shift/su_max          -0.0012
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+1.5778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0793
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Co1-H8a \\sim Co1-H8b
 with sigma of 0.02
3.a Free rotating group:
 O8(H8a,H8b,O10,H10a,H10b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C21(H21), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40)
3.c Idealised tetrahedral OH refined as rotating group:
 O4(H4a)
;
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_refinement_flags_posn
C1 C 1.0983(2) 0.32516(17) 0.43492(9) 0.0187(3) Uani 1.000000 .
H1 H 1.1798(2) 0.37665(17) 0.47465(9) 0.0225(4) Uiso 1.000000 R
C2 C 0.9018(2) 0.15820(17) 0.35922(8) 0.0177(3) Uani 1.000000 .
H2 H 0.8218(2) 0.07054(17) 0.33756(8) 0.0212(4) Uiso 1.000000 R
C3 C 1.05513(19) 0.37043(17) 0.38011(9) 0.0174(3) Uani 1.000000 .
H3 H 1.10271(19) 0.46089(17) 0.37496(9) 0.0208(4) Uiso 1.000000 R
C4 C 0.66587(19) 0.15776(16) 0.06719(8) 0.0156(3) Uani 1.000000 .
H4 H 0.67447(19) 0.07418(16) 0.05970(8) 0.0187(4) Uiso 1.000000 R
C5 C 0.6041(2) 0.20258(16) 0.01709(8) 0.0175(3) Uani 1.000000 .
H5 H 0.5619(2) 0.15743(16) -0.03098(8) 0.0210(4) Uiso 1.000000 R
C6 C 0.68187(19) 0.35205(16) 0.11835(8) 0.0150(3) Uani 1.000000 .
H6 H 0.70261(19) 0.43147(16) 0.15292(8) 0.0180(4) Uiso 1.000000 R
C7 C 0.8194(3) 0.1908(2) 0.61439(10) 0.0305(4) Uani 1.000000 .
H7 H 0.7784(3) 0.2546(2) 0.63149(10) 0.0366(5) Uiso 1.000000 R
C8 C 0.8802(2) 0.19289(19) 0.55257(10) 0.0251(4) Uani 1.000000 .
H8 H 0.8808(2) 0.25803(19) 0.52684(10) 0.0301(5) Uiso 1.000000 R
C9 C 0.9430(2) 0.09844(17) 0.52600(8) 0.0187(3) Uani 1.000000 .
C10 C 1.0015(2) 0.09388(17) 0.46162(8) 0.0178(3) Uani 1.000000 .
C11 C 1.0584(2) -0.00121(17) 0.43407(8) 0.0182(3) Uani 1.000000 .
C12 C 1.1233(2) -0.00283(19) 0.36965(9) 0.0246(4) Uani 1.000000 .
H12 H 1.1248(2) 0.06056(19) 0.34250(9) 0.0295(4) Uiso 1.000000 R
C14 C 0.67073(19) 0.37514(17) 0.34652(9) 0.0170(3) Uani 1.000000 .
H14 H 0.77024(19) 0.41167(17) 0.37755(9) 0.0204(4) Uiso 1.000000 R
C15 C 0.4177(2) 0.31950(19) 0.30613(9) 0.0211(3) Uani 1.000000 .
H15 H 0.3094(2) 0.30890(19) 0.30237(9) 0.0254(4) Uiso 1.000000 R
C16 C 0.4888(2) 0.27573(18) 0.25485(9) 0.0189(3) Uani 1.000000 .
H16 H 0.4368(2) 0.22769(18) 0.20807(9) 0.0226(4) Uiso 1.000000 R
C17 C 0.35272(18) -0.30234(15) 0.20534(8) 0.0135(3) Uani 1.000000 .
H17 H 0.42274(18) -0.33973(15) 0.22029(8) 0.0162(4) Uiso 1.000000 R
C18 C 0.18694(18) -0.37254(15) 0.20028(8) 0.0133(3) Uani 1.000000 .
C19 C 0.08601(18) -0.31822(15) 0.17647(8) 0.0140(3) Uani 1.000000 .
H19 H -0.02718(18) -0.36686(15) 0.17219(8) 0.0168(4) Uiso 1.000000 R
C20 C 0.14888(18) -0.19322(15) 0.15878(8) 0.0135(3) Uani 1.000000 .
C21 C 0.31433(18) -0.12141(15) 0.16504(8) 0.0132(3) Uani 1.000000 .
H21 H 0.35823(18) -0.03561(15) 0.15360(8) 0.0159(3) Uiso 1.000000 R
C22 C 0.41475(17) -0.17695(15) 0.18827(8) 0.0118(3) Uani 1.000000 .
C23 C 0.04074(19) -0.12906(16) 0.14011(9) 0.0173(3) Uani 1.000000 .
C24 C 0.51795(19) 0.44270(17) 0.43372(8) 0.0171(3) Uani 1.000000 .
C25 C 0.49306(19) 0.36738(17) 0.48581(9) 0.0172(3) Uani 1.000000 .
C26 C 0.4799(2) 0.23231(18) 0.47316(9) 0.0227(4) Uani 1.000000 .
H26 H 0.4934(2) 0.19143(18) 0.42831(9) 0.0272(4) Uiso 1.000000 R
C27 C 0.4482(2) 0.16225(19) 0.52470(10) 0.0277(4) Uani 1.000000 .
H27 H 0.4383(2) 0.07221(19) 0.51522(10) 0.0333(5) Uiso 1.000000 R
C28 C 0.52581(19) 0.57306(17) 0.44545(9) 0.0174(3) Uani 1.000000 .
C29 C 0.5568(2) 0.65027(19) 0.39243(9) 0.0233(4) Uani 1.000000 .
H29 H 0.5678(2) 0.61151(19) 0.34658(9) 0.0279(4) Uiso 1.000000 R
C30 C 0.5704(2) 0.7790(2) 0.40746(10) 0.0285(4) Uani 1.000000 .
H30 H 0.5926(2) 0.8301(2) 0.37218(10) 0.0342(5) Uiso 1.000000 R
C31 C 0.2835(2) 0.27025(17) 0.04384(9) 0.0198(3) Uani 1.000000 .
H31 H 0.3201(2) 0.20872(17) 0.05844(9) 0.0237(4) Uiso 1.000000 R
C32 C 0.39409(19) 0.38578(16) 0.02266(8) 0.0154(3) Uani 1.000000 .
C33 C 0.55621(19) 0.41338(16) 0.02262(8) 0.0145(3) Uani 1.000000 .
C34 C 0.66398(19) 0.52336(16) -0.00002(8) 0.0157(3) Uani 1.000000 .
C35 C 0.8287(2) 0.54938(18) -0.00198(9) 0.0217(3) Uani 1.000000 .
H35 H 0.8688(2) 0.48909(18) 0.01165(9) 0.0260(4) Uiso 1.000000 R
C36 C 0.9288(2) 0.65950(19) -0.02315(10) 0.0255(4) Uani 1.000000 .
H36 H 1.0379(2) 0.67478(19) -0.02454(10) 0.0306(5) Uiso 1.000000 R
C37 C 0.8728(2) 0.75200(19) -0.04322(10) 0.0238(4) Uani 1.000000 .
H37 H 0.9453(2) 0.83007(19) -0.05632(10) 0.0285(4) Uiso 1.000000 R
C38 C 0.11900(19) -0.50544(15) 0.22245(8) 0.0156(3) Uani 1.000000 .
C40 C 0.8170(3) 0.0941(2) 0.65331(10) 0.0301(4) Uani 1.000000 .
H40 H 0.7730(3) 0.0930(2) 0.69605(10) 0.0361(5) Uiso 1.000000 R
Co1 Co 0.81924(2) 0.256637(19) 0.231321(10) 0.00918(6) Uani 1.000000 D
N1 N 0.93164(16) 0.26514(13) 0.33302(7) 0.0148(3) Uani 1.000000 .
N2 N 0.99991(17) 0.18926(14) 0.42116(7) 0.0177(3) Uani 1.000000 .
N3 N 0.71418(16) 0.25180(13) 0.13056(7) 0.0136(3) Uani 1.000000 .
N4 N 0.61553(16) 0.32723(13) 0.05040(7) 0.0141(3) Uani 1.000000 .
N5 N 0.64782(16) 0.31103(13) 0.28039(7) 0.0140(3) Uani 1.000000 .
N6 N 0.53530(16) 0.38269(14) 0.36497(7) 0.0170(3) Uani 1.000000 .
O1 O 0.69623(13) -0.13318(11) 0.25059(6) 0.0172(2) Uani 1.000000 .
O2 O 0.64926(13) 0.05542(11) 0.22483(6) 0.0160(2) Uani 1.000000 .
O3 O 0.67340(13) -0.10591(12) 0.12960(6) 0.0161(2) Uani 1.000000 .
O4 O -0.11215(14) -0.20910(12) 0.13663(7) 0.0211(3) Uani 1.000000 .
H4a H -0.1681(3) -0.1662(6) 0.1319(12) 0.0317(4) Uiso 1.000000 GR
O5 O 0.09015(16) -0.01512(13) 0.13083(9) 0.0330(3) Uani 1.000000 .
O6 O 0.20653(14) -0.56538(12) 0.22631(8) 0.0273(3) Uani 1.000000 .
O7 O -0.02468(13) -0.54421(11) 0.23554(6) 0.0163(2) Uani 1.000000 .
O8 O 0.98658(15) 0.18440(11) 0.19342(8) 0.0276(3) Uani 1.000000 .
H8a H 1.0858(3) 0.24211(13) 0.1964(6) 0.0414(4) Uiso 1.000000 DG
H8b H 0.9803(5) 0.1111(4) 0.16582(19) 0.0414(4) Uiso 1.000000 DG
O10 O 0.7449(2) 0.61203(15) 0.25695(11) 0.0608(5) Uani 1.000000 G
H10a H 0.7745(6) 0.6945(3) 0.2522(4) 0.0912(8) Uiso 1.000000 G
H10b H 0.8344(5) 0.6071(3) 0.2702(4) 0.0912(8) Uiso 1.000000 G
S1 S 0.62629(4) -0.08376(4) 0.199405(19) 0.01078(8) Uani 1.000000 .


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
C1 H1 0.9500 . ?
C1 C3 1.357(2) . ?
C1 N2 1.378(2) . ?
C2 H2 0.9500 . ?
C2 N1 1.313(2) . ?
C2 N2 1.354(2) . ?
C3 H3 0.9500 . ?
C3 N1 1.379(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(2) . ?
C4 N3 1.378(2) . ?
C5 H5 0.9500 . ?
C5 N4 1.380(2) . ?
C6 H6 0.9500 . ?
C6 N3 1.318(2) . ?
C6 N4 1.348(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.362(3) . ?
C7 C40 1.416(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.426(2) . ?
C9 C10 1.399(2) . ?
C9 C11 1.437(2) 2_756 ?
C10 C11 1.399(2) . ?
C10 N2 1.434(2) . ?
C11 C12 1.427(2) . ?
C12 H12 0.9500 . ?
C12 C40 1.360(3) 2_756 ?
C14 H14 0.9500 . ?
C14 N5 1.312(2) . ?
C14 N6 1.349(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.353(2) . ?
C15 N6 1.379(2) . ?
C16 H16 0.9500 . ?
C16 N5 1.380(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(2) . ?
C17 C22 1.391(2) . ?
C18 C19 1.388(2) . ?
C18 C38 1.512(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(2) . ?
C20 C21 1.390(2) . ?
C20 C23 1.496(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(2) . ?
C22 S1 1.7739(15) . ?
C23 O4 1.317(2) . ?
C23 O5 1.215(2) . ?
C24 C25 1.402(2) . ?
C24 C28 1.397(2) . ?
C24 N6 1.434(2) . ?
C25 C26 1.431(2) . ?
C25 C28 1.437(2) 2_666 ?
C26 H26 0.9500 . ?
C26 C27 1.356(3) . ?
C27 H27 0.9500 . ?
C27 C30 1.418(3) 2_666 ?
C28 C29 1.431(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.360(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.434(2) . ?
C31 C37 1.354(2) 2_665 ?
C32 C33 1.396(2) . ?
C32 C34 1.434(2) 2_665 ?
C33 C34 1.398(2) . ?
C33 N4 1.4382(19) . ?
C34 C35 1.428(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.359(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.420(3) . ?
C37 H37 0.9500 . ?
C38 O6 1.239(2) . ?
C38 O7 1.275(2) . ?
C40 H40 0.9500 . ?
Co1 N1 2.1355(13) . ?
Co1 N3 2.1059(13) . ?
Co1 N5 2.1279(13) . ?
Co1 O2 2.1288(11) . ?
Co1 O7 2.0832(11) 1_665 ?
Co1 O8 2.1191(11) . ?
O1 S1 1.4478(11) . ?
O2 S1 1.4601(11) . ?
O3 S1 1.4638(11) . ?
O4 H4a 0.8400 . ?
O8 H8a 0.8700 . ?
O8 H8b 0.8701 . ?
O10 H10a 0.8700 . ?
O10 H10b 0.8700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 H1 127.03(10) . . ?
N2 C1 H1 127.03(9) . . ?
N2 C1 C3 105.95(14) . . ?
N1 C2 H2 124.45(9) . . ?
N2 C2 H2 124.45(9) . . ?
N2 C2 N1 111.10(14) . . ?
H3 C3 C1 125.17(10) . . ?
N1 C3 C1 109.66(14) . . ?
N1 C3 H3 125.17(9) . . ?
C5 C4 H4 125.12(10) . . ?
N3 C4 H4 125.12(8) . . ?
N3 C4 C5 109.76(14) . . ?
H5 C5 C4 127.10(10) . . ?
N4 C5 C4 105.80(14) . . ?
N4 C5 H5 127.10(8) . . ?
N3 C6 H6 124.41(9) . . ?
N4 C6 H6 124.41(9) . . ?
N4 C6 N3 111.18(14) . . ?
C8 C7 H7 119.82(11) . . ?
C40 C7 H7 119.82(11) . . ?
C40 C7 C8 120.37(18) . . ?
H8 C8 C7 119.60(11) . . ?
C9 C8 C7 120.81(17) . . ?
C9 C8 H8 119.60(10) . . ?
C10 C9 C8 122.77(15) . . ?
C11 C9 C8 118.70(16) 2_756 . ?
C11 C9 C10 118.51(15) 2_756 . ?
C11 C10 C9 123.13(15) . . ?
N2 C10 C9 118.48(15) . . ?
N2 C10 C11 118.37(15) . . ?
C10 C11 C9 118.35(15) . 2_756 ?
C12 C11 C9 118.52(16) . 2_756 ?
C12 C11 C10 123.08(15) . . ?
H12 C12 C11 119.65(10) . . ?
C40 C12 C11 120.70(17) 2_756 . ?
C40 C12 H12 119.65(11) 2_756 . ?
N5 C14 H14 124.22(9) . . ?
N6 C14 H14 124.22(9) . . ?
N6 C14 N5 111.56(14) . . ?
C16 C15 H15 127.17(10) . . ?
N6 C15 H15 127.17(9) . . ?
N6 C15 C16 105.66(14) . . ?
H16 C16 C15 124.93(10) . . ?
N5 C16 C15 110.13(14) . . ?
N5 C16 H16 124.93(9) . . ?
C18 C17 H17 120.33(9) . . ?
C22 C17 H17 120.33(9) . . ?
C22 C17 C18 119.33(14) . . ?
C19 C18 C17 119.63(14) . . ?
C38 C18 C17 119.65(14) . . ?
C38 C18 C19 120.71(14) . . ?
H19 C19 C18 119.64(9) . . ?
C20 C19 C18 120.72(14) . . ?
C20 C19 H19 119.64(9) . . ?
C21 C20 C19 119.95(14) . . ?
C23 C20 C19 120.42(14) . . ?
C23 C20 C21 119.34(14) . . ?
H21 C21 C20 120.47(9) . . ?
C22 C21 C20 119.05(14) . . ?
C22 C21 H21 120.47(9) . . ?
C21 C22 C17 121.30(14) . . ?
S1 C22 C17 119.19(12) . . ?
S1 C22 C21 119.48(11) . . ?
O4 C23 C20 112.18(14) . . ?
O5 C23 C20 123.25(15) . . ?
O5 C23 O4 124.55(15) . . ?
C28 C24 C25 123.18(15) . . ?
N6 C24 C25 118.37(15) . . ?
N6 C24 C28 118.45(15) . . ?
C26 C25 C24 123.17(15) . . ?
C28 C25 C24 118.43(15) 2_666 . ?
C28 C25 C26 118.37(16) 2_666 . ?
H26 C26 C25 119.76(10) . . ?
C27 C26 C25 120.47(16) . . ?
C27 C26 H26 119.76(11) . . ?
H27 C27 C26 119.41(11) . . ?
C30 C27 C26 121.17(17) 2_666 . ?
C30 C27 H27 119.41(11) 2_666 . ?
C25 C28 C24 118.40(15) 2_666 . ?
C29 C28 C24 122.45(15) . . ?
C29 C28 C25 119.13(16) . 2_666 ?
H29 C29 C28 119.90(10) . . ?
C30 C29 C28 120.20(16) . . ?
C30 C29 H29 119.90(11) . . ?
C29 C30 C27 120.65(17) . 2_666 ?
H30 C30 C27 119.68(11) . 2_666 ?
H30 C30 C29 119.68(11) . . ?
C32 C31 H31 119.68(9) . . ?
C37 C31 H31 119.68(10) 2_665 . ?
C37 C31 C32 120.65(15) 2_665 . ?
C33 C32 C31 122.81(15) . . ?
C34 C32 C31 118.82(15) 2_665 . ?
C34 C32 C33 118.36(14) 2_665 . ?
C34 C33 C32 123.28(14) . . ?
N4 C33 C32 117.77(14) . . ?
N4 C33 C34 118.88(14) . . ?
C33 C34 C32 118.33(15) . 2_665 ?
C35 C34 C32 118.40(15) . 2_665 ?
C35 C34 C33 123.27(15) . . ?
H35 C35 C34 119.65(9) . . ?
C36 C35 C34 120.70(16) . . ?
C36 C35 H35 119.65(10) . . ?
H36 C36 C35 119.55(10) . . ?
C37 C36 C35 120.91(16) . . ?
C37 C36 H36 119.55(10) . . ?
C36 C37 C31 120.47(16) . 2_665 ?
H37 C37 C31 119.76(10) . 2_665 ?
H37 C37 C36 119.76(10) . . ?
O6 C38 C18 117.80(14) . . ?
O7 C38 C18 115.65(14) . . ?
O7 C38 O6 126.55(15) . . ?
C12 C40 C7 120.90(17) 2_756 . ?
H40 C40 C7 119.55(11) . . ?
H40 C40 C12 119.55(11) . 2_756 ?
N3 Co1 N1 178.51(5) . . ?
N5 Co1 N1 89.37(5) . . ?
N5 Co1 N3 91.49(5) . . ?
O2 Co1 N1 90.85(5) . . ?
O2 Co1 N3 90.45(5) . . ?
O2 Co1 N5 84.38(5) . . ?
O7 Co1 N1 91.42(5) 1_665 . ?
O7 Co1 N3 87.32(5) 1_665 . ?
O7 Co1 N5 93.49(5) 1_665 . ?
O7 Co1 O2 176.87(4) 1_665 . ?
O8 Co1 N1 84.14(5) . . ?
O8 Co1 N3 95.12(5) . . ?
O8 Co1 N5 171.52(5) . . ?
O8 Co1 O2 90.26(4) . . ?
O8 Co1 O7 92.12(5) . 1_665 ?
C3 N1 C2 106.06(13) . . ?
Co1 N1 C2 123.07(11) . . ?
Co1 N1 C3 130.52(11) . . ?
C2 N2 C1 107.22(13) . . ?
C10 N2 C1 127.97(14) . . ?
C10 N2 C2 124.76(14) . . ?
C6 N3 C4 105.89(13) . . ?
Co1 N3 C4 132.62(10) . . ?
Co1 N3 C6 121.49(11) . . ?
C6 N4 C5 107.38(13) . . ?
C33 N4 C5 128.44(13) . . ?
C33 N4 C6 123.95(13) . . ?
C16 N5 C14 105.46(13) . . ?
Co1 N5 C14 124.83(11) . . ?
Co1 N5 C16 129.31(11) . . ?
C15 N6 C14 107.19(13) . . ?
C24 N6 C14 125.78(14) . . ?
C24 N6 C15 127.02(14) . . ?
S1 O2 Co1 140.71(7) . . ?
H4a O4 C23 109.5 . . ?
Co1 O7 C38 124.97(10) 1_445 . ?
H8a O8 Co1 118.4 . . ?
H8b O8 Co1 135.5 . . ?
H8b O8 H8a 104.5 . . ?
H10b O10 H10a 104.5 . . ?
O1 S1 C22 106.91(7) . . ?
O2 S1 C22 103.51(7) . . ?
O2 S1 O1 113.34(7) . . ?
O3 S1 C22 106.70(7) . . ?
O3 S1 O1 113.37(7) . . ?
O3 S1 O2 112.14(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4a O3 0.8400 1.832(2) 2.6545(16) 165.9(8) 1_455
O8 H8a O6 0.8700 1.926(2) 2.6283(17) 136.76(18) 1_665
O8 H8b O5 0.8701 2.083(2) 2.8624(17) 148.7(2) 1_655

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
C1 C3 N1 C2 -0.21(16) . . . . ?
C1 C3 N1 Co1 -173.50(9) . . . . ?
C1 N2 C2 N1 0.02(15) . . . . ?
C1 N2 C10 C9 73.18(19) . . . . ?
C1 N2 C10 C11 -108.20(18) . . . . ?
C2 N2 C10 C9 -109.72(18) . . . . ?
C2 N2 C10 C11 68.90(18) . . . . ?
C4 C5 N4 C6 -0.31(16) . . . . ?
C4 C5 N4 C33 -174.84(12) . . . . ?
C4 N3 C6 N4 -0.08(14) . . . . ?
C5 N4 C6 N3 0.25(14) . . . . ?
C5 N4 C33 C32 81.59(18) . . . . ?
C5 N4 C33 C34 -101.20(18) . . . . ?
C6 N4 C33 C32 -92.11(16) . . . . ?
C6 N4 C33 C34 85.09(17) . . . . ?
C7 C8 C9 C10 177.77(18) . . . . ?
C7 C8 C9 C11 -0.3(2) . . . 2_756 ?
C7 C40 C12 C11 -0.7(2) . . 2_756 2_756 ?
C8 C9 C10 C11 -177.82(17) . . . . ?
C8 C9 C10 N2 0.7(2) . . . . ?
C8 C9 C11 C10 177.92(16) . . 2_756 2_756 ?
C8 C9 C11 C12 0.33(19) . . 2_756 2_756 ?
C9 C10 C11 C9 -0.26(16) . . . 2_756 ?
C9 C10 C11 C12 -177.72(17) . . . . ?
C9 C11 C10 C9 -0.26(16) 2_756 . . . ?
C9 C11 C10 N2 -178.81(15) 2_756 . . . ?
C9 C11 C12 C40 0.2(2) . 2_756 2_756 . ?
C10 C11 C12 C40 177.27(18) . . . 2_756 ?
C14 N5 C16 C15 0.14(15) . . . . ?
C14 N6 C15 C16 0.46(15) . . . . ?
C14 N6 C24 C25 -80.50(18) . . . . ?
C14 N6 C24 C28 99.84(18) . . . . ?
C15 C16 N5 Co1 173.09(10) . . . . ?
C15 N6 C24 C25 97.83(18) . . . . ?
C15 N6 C24 C28 -81.84(19) . . . . ?
C17 C18 C19 C20 -1.16(18) . . . . ?
C17 C18 C38 O6 -19.02(17) . . . . ?
C17 C18 C38 O7 160.82(15) . . . . ?
C17 C22 C21 C20 -0.08(18) . . . . ?
C18 C19 C20 C21 -0.11(18) . . . . ?
C18 C19 C20 C23 -173.87(15) . . . . ?
C18 C38 O7 Co1 156.66(9) . . . 1_445 ?
C19 C20 C21 C22 0.73(18) . . . . ?
C19 C20 C23 O4 -5.78(16) . . . . ?
C19 C20 C23 O5 172.79(17) . . . . ?
C20 C21 C22 S1 -177.82(12) . . . . ?
C22 S1 O2 Co1 -158.13(5) . . . . ?
C24 C25 C26 C27 -176.86(17) . . . . ?
C24 C25 C28 C24 -0.19(14) . . 2_666 2_666 ?
C24 C25 C28 C29 177.89(15) . . 2_666 2_666 ?
C24 C28 C25 C24 0.19(14) . . 2_666 2_666 ?
C24 C28 C25 C26 178.04(15) . . 2_666 2_666 ?
C24 C28 C29 C30 -177.05(17) . . . . ?
C25 C26 C27 C30 -0.9(2) . . . 2_666 ?
C25 C28 C29 C30 0.96(19) 2_666 . . . ?
C26 C27 C30 C29 -0.0(2) . . 2_666 2_666 ?
C27 C30 C29 C28 -1.0(2) 2_666 . . . ?
C31 C32 C33 C34 177.92(16) . . . . ?
C31 C32 C33 N4 -5.01(18) . . . . ?
C31 C32 C34 C33 -178.02(15) . . 2_665 2_665 ?
C31 C32 C34 C35 2.22(18) . . 2_665 2_665 ?
C31 C37 C36 C35 -2.2(2) 2_665 . . . ?
C32 C33 C34 C32 1.62(15) . . . 2_665 ?
C32 C33 C34 C35 -178.12(16) . . . . ?
C32 C34 C33 C32 1.62(15) 2_665 . . . ?
C32 C34 C33 N4 -175.42(14) 2_665 . . . ?
C32 C34 C35 C36 1.60(19) 2_665 . . . ?
C33 C34 C35 C36 -178.65(18) . . . . ?
C34 C35 C36 C37 0.6(2) . . . . ?
Co1 O2 S1 O1 86.43(12) . . . . ?
Co1 O2 S1 O3 -43.50(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Co1 H8a 1 1
Co1 H8b 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.7263 0.0804 0.0804


# start Validation Reply Form
_vrf_PLAT910_mo_hoL001_0m        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note 
RESPONSE: This alert arised most probably due to the default 
setting of the diffractormeter."
;
# end Validation Reply Form
