# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2008799'
loop_
_audit_author_name
_audit_author_address
'TUNDE YUSUF'
;University of KwaZuluNatal
South Africa
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 N2 Ni O4 P2 S4'
_chemical_formula_sum            'C32 H36 N2 Ni O4 P2 S4'
_chemical_formula_weight         761.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   10.8316(6)
_cell_length_b                   13.2433(8)
_cell_length_c                   14.1413(9)
_cell_angle_alpha                65.148(3)
_cell_angle_beta                 89.961(3)
_cell_angle_gamma                71.017(3)
_cell_volume                     1718.55(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9372
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0707 before and 0.0381 after correction. The Ratio of minimum to maximum transmission is 0.8292. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23029
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.224
_diffrn_reflns_theta_min         1.607
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6144
_reflns_number_total             6684
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.548
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.112
_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)+(0.0429P)²+8.1494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1413
_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:
 C4(H4a,H4b), C2(H2a,H2b), C5(H5a,H5b), C1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C10(H10), C26(H26), C11(H11), C27(H27), C9(H9),
 C8(H8), C32(H32), C31(H31), C30(H30), C19(H19), C18(H18), C16(H16), C15(H15)
2.c Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C6(H6a,H6b,H6c), C13(H13a,H13b,H13c), C20(H20a,H20b,H20c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.20502(5) 0.50555(4) 0.74819(4) 0.01823(14) Uani 1 1 d . . . . .
S1 S 0.31676(10) 0.30939(9) 0.90180(9) 0.0256(2) Uani 1 1 d . . . . .
S2 S 0.39995(10) 0.43239(10) 0.66952(9) 0.0255(2) Uani 1 1 d . . . . .
S3 S 0.31665(9) 0.60203(9) 0.81880(8) 0.0206(2) Uani 1 1 d . . . . .
S4 S 0.13682(10) 0.70273(9) 0.59303(8) 0.0246(2) Uani 1 1 d . . . . .
P1 P 0.45028(10) 0.28949(10) 0.80756(9) 0.0247(2) Uani 1 1 d . . . . .
P2 P 0.25192(10) 0.73817(9) 0.67514(8) 0.0198(2) Uani 1 1 d . . . . .
O1 O 0.4642(3) 0.1810(3) 0.7784(3) 0.0372(8) Uani 1 1 d . . . . .
O2 O 0.9877(3) 0.1964(3) 1.0006(3) 0.0342(7) Uani 1 1 d . . . . .
O3 O 0.1766(3) 0.8631(3) 0.6782(3) 0.0282(7) Uani 1 1 d . . . . .
O4 O 0.7063(3) 0.8372(3) 0.4721(3) 0.0352(7) Uani 1 1 d . . . . .
N1 N 0.0865(3) 0.4437(3) 0.6864(3) 0.0202(7) Uani 1 1 d . . . . .
N2 N 0.0319(3) 0.5530(3) 0.8113(3) 0.0203(7) Uani 1 1 d . . . . .
C4 C 0.0583(4) 0.8761(4) 0.7266(4) 0.0348(11) Uani 1 1 d . . . . .
H4A H 0.078644 0.872243 0.796527 0.042 Uiso 1 1 calc R . . . .
H4B H 0.028461 0.809331 0.737513 0.042 Uiso 1 1 calc R . . . .
C2 C 0.4544(5) -0.0111(4) 0.8175(4) 0.0385(11) Uani 1 1 d . . . . .
H2A H 0.490365 -0.001945 0.751214 0.046 Uiso 1 1 calc R . . . .
H2B H 0.493773 -0.096195 0.868940 0.046 Uiso 1 1 calc R . . . .
C12 C 0.6022(4) 0.8181(4) 0.5208(3) 0.0248(8) Uani 1 1 d . . . . .
C21 C 0.1177(4) 0.3840(4) 0.6289(3) 0.0236(8) Uani 1 1 d . . . . .
H21 H 0.205282 0.362702 0.613755 0.028 Uiso 1 1 calc R . . . .
C5 C -0.0489(5) 0.9903(4) 0.6602(4) 0.0382(11) Uani 1 1 d . . . . .
H5A H -0.065077 0.997178 0.588511 0.046 Uiso 1 1 calc R . . . .
H5B H -0.022464 1.057382 0.654135 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3079(5) 0.0225(5) 0.7961(5) 0.0449(13) Uani 1 1 d . . . . .
H3A H 0.267334 0.107775 0.748368 0.067 Uiso 1 1 calc GR . . . .
H3B H 0.272474 0.005424 0.862622 0.067 Uiso 1 1 calc GR . . . .
H3C H 0.287876 -0.023605 0.763280 0.067 Uiso 1 1 calc GR . . . .
C22 C 0.0256(4) 0.3512(4) 0.5898(4) 0.0295(9) Uani 1 1 d . . . . .
H22 H 0.051799 0.306838 0.550426 0.035 Uiso 1 1 calc R . . . .
C6 C -0.1754(5) 0.9966(5) 0.7094(4) 0.0482(14) Uani 1 1 d . . . . .
H6A H -0.245895 1.072743 0.665270 0.072 Uiso 1 1 calc GR . . . .
H6B H -0.159143 0.990051 0.780224 0.072 Uiso 1 1 calc GR . . . .
H6C H -0.202212 0.930909 0.714053 0.072 Uiso 1 1 calc GR . . . .
C23 C -0.1017(5) 0.3834(4) 0.6085(4) 0.0317(10) Uani 1 1 d . . . . .
H23 H -0.165102 0.363535 0.580602 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3861(4) 0.7723(3) 0.6109(3) 0.0207(8) Uani 1 1 d . . . . .
C24 C -0.1380(4) 0.4460(4) 0.6693(4) 0.0278(9) Uani 1 1 d . . . . .
C10 C 0.4251(4) 0.7442(4) 0.5286(3) 0.0257(9) Uani 1 1 d . . . . .
H10 H 0.378235 0.708981 0.503068 0.031 Uiso 1 1 calc R . . . .
C26 C -0.2685(4) 0.4803(4) 0.6962(4) 0.0325(10) Uani 1 1 d . . . . .
H26 H -0.336185 0.463900 0.669206 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5325(4) 0.7677(4) 0.4838(4) 0.0305(10) Uani 1 1 d . . . . .
H11 H 0.558497 0.749017 0.427147 0.037 Uiso 1 1 calc R . . . .
C27 C -0.2956(4) 0.5352(4) 0.7590(4) 0.0320(10) Uani 1 1 d . . . . .
H27 H -0.382432 0.557139 0.775556 0.038 Uiso 1 1 calc R . . . .
C9 C 0.5655(4) 0.8455(4) 0.6038(3) 0.0246(8) Uani 1 1 d . . . . .
H9 H 0.613243 0.879875 0.629814 0.029 Uiso 1 1 calc R . . . .
C28 C -0.1963(4) 0.5616(4) 0.8017(4) 0.0266(9) Uani 1 1 d . . . . .
C8 C 0.4580(4) 0.8218(4) 0.6479(3) 0.0234(8) Uani 1 1 d . . . . .
H8 H 0.432610 0.839890 0.704939 0.028 Uiso 1 1 calc R . . . .
C32 C -0.2181(4) 0.6175(4) 0.8688(4) 0.0300(10) Uani 1 1 d . . . . .
H32 H -0.302617 0.639740 0.889143 0.036 Uiso 1 1 calc R . . . .
C13 C 0.7836(4) 0.8840(4) 0.5121(4) 0.0344(10) Uani 1 1 d . . . . .
H13A H 0.854158 0.895076 0.469875 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.822690 0.828287 0.585760 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.727046 0.960910 0.508058 0.052 Uiso 1 1 calc GR . . . .
C31 C -0.1175(4) 0.6395(4) 0.9045(4) 0.0296(9) Uani 1 1 d . . . . .
H31 H -0.131476 0.677693 0.949386 0.035 Uiso 1 1 calc R . . . .
C1 C 0.4969(6) 0.0625(5) 0.8604(4) 0.0437(12) Uani 1 1 d . . . . .
H1A H 0.451041 0.064330 0.920635 0.052 Uiso 1 1 calc R . . . .
H1B H 0.593329 0.026233 0.885755 0.052 Uiso 1 1 calc R . . . .
C30 C 0.0063(4) 0.6052(3) 0.8744(3) 0.0234(8) Uani 1 1 d . . . . .
H30 H 0.075663 0.620284 0.900609 0.028 Uiso 1 1 calc R . . . .
C29 C -0.0685(4) 0.5312(3) 0.7749(3) 0.0219(8) Uani 1 1 d . . . . .
C25 C -0.0393(4) 0.4725(3) 0.7078(3) 0.0227(8) Uani 1 1 d . . . . .
C14 C 0.6131(4) 0.2540(4) 0.8710(4) 0.0242(9) Uani 1 1 d . . . . .
C19 C 0.7225(4) 0.2026(4) 0.8333(4) 0.0299(9) Uani 1 1 d . . . . .
H19 H 0.709888 0.181890 0.778272 0.036 Uiso 1 1 calc R . . . .
C18 C 0.8499(4) 0.1809(4) 0.8746(4) 0.0293(9) Uani 1 1 d . . . . .
H18 H 0.923909 0.144827 0.848709 0.035 Uiso 1 1 calc R . . . .
C17 C 0.8676(4) 0.2125(4) 0.9542(4) 0.0262(9) Uani 1 1 d . . . . .
C16 C 0.7584(4) 0.2651(4) 0.9924(4) 0.0285(9) Uani 1 1 d . . . . .
H16 H 0.770892 0.286713 1.046787 0.034 Uiso 1 1 calc R . . . .
C15 C 0.6322(4) 0.2857(4) 0.9509(3) 0.0264(9) Uani 1 1 d . . . . .
H15 H 0.558096 0.321485 0.976910 0.032 Uiso 1 1 calc R . . . .
C20 C 1.1015(4) 0.1435(4) 0.9636(4) 0.0369(11) Uani 1 1 d . . . . .
H20A H 1.095471 0.193237 0.888009 0.055 Uiso 1 1 calc GR . . . .
H20B H 1.106327 0.063927 0.975198 0.055 Uiso 1 1 calc GR . . . .
H20C H 1.181103 0.137114 1.002092 0.055 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
Ni1 S1 2.4793(11) . ?
Ni1 S2 2.4913(11) . ?
Ni1 S3 2.4841(10) . ?
Ni1 S4 2.4718(11) . ?
Ni1 N1 2.091(3) . ?
Ni1 N2 2.100(3) . ?
S1 P1 1.9954(16) . ?
S2 P1 1.9785(16) . ?
S3 P2 1.9925(14) . ?
S4 P2 1.9908(14) . ?
P1 O1 1.616(3) . ?
P1 C14 1.801(4) . ?
P2 O3 1.609(3) . ?
P2 C7 1.795(4) . ?
O1 C1 1.429(6) . ?
O2 C17 1.368(5) . ?
O2 C20 1.425(6) . ?
O3 C4 1.447(5) . ?
O4 C12 1.359(5) . ?
O4 C13 1.428(6) . ?
N1 C21 1.328(5) . ?
N1 C25 1.361(5) . ?
N2 C30 1.321(5) . ?
N2 C29 1.364(5) . ?
C4 C5 1.477(6) . ?
C2 C3 1.496(7) . ?
C2 C1 1.523(7) . ?
C12 C11 1.382(6) . ?
C12 C9 1.391(6) . ?
C21 C22 1.404(6) . ?
C5 C6 1.530(7) . ?
C22 C23 1.365(7) . ?
C23 C24 1.403(7) . ?
C7 C10 1.390(6) . ?
C7 C8 1.391(5) . ?
C24 C26 1.440(6) . ?
C24 C25 1.403(6) . ?
C10 C11 1.386(6) . ?
C26 C27 1.346(7) . ?
C27 C28 1.438(6) . ?
C9 C8 1.384(6) . ?
C28 C32 1.406(7) . ?
C28 C29 1.410(6) . ?
C32 C31 1.363(6) . ?
C31 C30 1.397(6) . ?
C29 C25 1.438(6) . ?
C14 C19 1.389(6) . ?
C14 C15 1.397(6) . ?
C19 C18 1.389(6) . ?
C18 C17 1.389(6) . ?
C17 C16 1.399(6) . ?
C16 C15 1.382(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S2 82.35(4) . . ?
S1 Ni1 S3 91.18(4) . . ?
S3 Ni1 S2 92.81(4) . . ?
S4 Ni1 S1 168.96(4) . . ?
S4 Ni1 S2 89.56(4) . . ?
S4 Ni1 S3 81.69(4) . . ?
N1 Ni1 S1 93.96(9) . . ?
N1 Ni1 S2 93.98(10) . . ?
N1 Ni1 S3 171.97(10) . . ?
N1 Ni1 S4 94.08(9) . . ?
N1 Ni1 N2 79.36(13) . . ?
N2 Ni1 S1 95.90(9) . . ?
N2 Ni1 S2 173.01(9) . . ?
N2 Ni1 S3 93.99(9) . . ?
N2 Ni1 S4 93.01(9) . . ?
P1 S1 Ni1 83.38(5) . . ?
P1 S2 Ni1 83.40(5) . . ?
P2 S3 Ni1 84.30(4) . . ?
P2 S4 Ni1 84.66(5) . . ?
S2 P1 S1 110.87(6) . . ?
O1 P1 S1 113.92(14) . . ?
O1 P1 S2 104.45(15) . . ?
O1 P1 C14 104.63(18) . . ?
C14 P1 S1 110.69(16) . . ?
C14 P1 S2 112.04(15) . . ?
S4 P2 S3 108.92(6) . . ?
O3 P2 S3 112.62(13) . . ?
O3 P2 S4 111.45(13) . . ?
O3 P2 C7 98.75(17) . . ?
C7 P2 S3 111.58(14) . . ?
C7 P2 S4 113.32(14) . . ?
C1 O1 P1 120.1(3) . . ?
C17 O2 C20 116.9(4) . . ?
C4 O3 P2 118.3(3) . . ?
C12 O4 C13 117.3(4) . . ?
C21 N1 Ni1 128.7(3) . . ?
C21 N1 C25 117.8(3) . . ?
C25 N1 Ni1 113.4(3) . . ?
C30 N2 Ni1 129.5(3) . . ?
C30 N2 C29 117.6(3) . . ?
C29 N2 Ni1 112.7(3) . . ?
O3 C4 C5 111.3(4) . . ?
C3 C2 C1 114.0(4) . . ?
O4 C12 C11 116.2(4) . . ?
O4 C12 C9 123.5(4) . . ?
C11 C12 C9 120.3(4) . . ?
N1 C21 C22 122.3(4) . . ?
C4 C5 C6 109.9(4) . . ?
C23 C22 C21 119.8(4) . . ?
C22 C23 C24 119.5(4) . . ?
C10 C7 P2 121.7(3) . . ?
C10 C7 C8 118.8(4) . . ?
C8 C7 P2 119.4(3) . . ?
C23 C24 C26 123.5(4) . . ?
C23 C24 C25 117.1(4) . . ?
C25 C24 C26 119.3(4) . . ?
C11 C10 C7 120.0(4) . . ?
C27 C26 C24 120.7(4) . . ?
C12 C11 C10 120.5(4) . . ?
C26 C27 C28 121.6(4) . . ?
C8 C9 C12 118.6(4) . . ?
C32 C28 C27 124.2(4) . . ?
C32 C28 C29 117.0(4) . . ?
C29 C28 C27 118.8(4) . . ?
C9 C8 C7 121.7(4) . . ?
C31 C32 C28 119.7(4) . . ?
C32 C31 C30 119.3(4) . . ?
O1 C1 C2 109.0(4) . . ?
N2 C30 C31 123.4(4) . . ?
N2 C29 C28 123.0(4) . . ?
N2 C29 C25 117.3(3) . . ?
C28 C29 C25 119.7(4) . . ?
N1 C25 C24 123.4(4) . . ?
N1 C25 C29 116.8(3) . . ?
C24 C25 C29 119.8(4) . . ?
C19 C14 P1 118.9(3) . . ?
C19 C14 C15 119.1(4) . . ?
C15 C14 P1 121.8(3) . . ?
C18 C19 C14 121.2(4) . . ?
C17 C18 C19 119.2(4) . . ?
O2 C17 C18 124.7(4) . . ?
O2 C17 C16 115.1(4) . . ?
C18 C17 C16 120.2(4) . . ?
C15 C16 C17 120.0(4) . . ?
C16 C15 C14 120.3(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 2008850'
loop_
_audit_author_name
_audit_author_address
'TUNDE YUSUF'
;University of KwaZuluNatal
South Africa
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Co N2 O4 P2 S4'
_chemical_formula_sum            'C32 H36 Co N2 O4 P2 S4'
_chemical_formula_weight         761.74
_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'
P P 0.1023 0.0942 '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                   10.8831(2)
_cell_length_b                   12.4185(2)
_cell_length_c                   14.1718(3)
_cell_angle_alpha                91.5350(10)
_cell_angle_beta                 97.5390(10)
_cell_angle_gamma                109.8070(10)
_cell_volume                     1781.23(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0597 before and 0.0304 after correction. The Ratio of minimum to maximum transmission is 0.9131. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            20669
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_min         1.748
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6625
_reflns_number_total             7650
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7650
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.045
_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)+(0.0269P)²+0.9172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S3AA, Co0A
 with sigma for 1-2 distances of 0.1 and sigma for 1-3 distances of 0.1
 Co0A, S3AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3.a Ternary CH refined with riding coordinates:
 C5BA(H5BA), C(H)
3.b Aromatic/amide H refined with riding coordinates:
 C7AA(H7AA), C0BA(H0BA), C1BA(H1BA), C3BA(H3BA), C4BA(H4BA), C6BA(H6BA),
 C7BA(H7BA), C8BA(H8BA), C9BA(H9BA), C1CA(H1CA), C2CA(H2CA), C4CA(H4CA),
 C5CA(H5CA), C6CA(H6CA), C0AA(H0AA), C1AA(H1AA)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C8CA(H8CA,H8CB,H8CC), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co0A Co 0.86018(2) 0.61891(2) 0.31917(2) 0.02010(6) Uani 1 1 d . U . . .
S5AA S 0.79600(4) 0.40332(4) 0.33394(3) 0.02331(9) Uani 1 1 d . . . . .
P0AA P 0.79804(4) 0.39542(4) 0.19353(3) 0.02181(9) Uani 1 1 d . . . . .
S1AA S 1.09522(4) 0.65466(4) 0.37433(3) 0.02541(10) Uani 1 1 d . . . . .
P2AA P 1.12928(4) 0.81281(4) 0.33141(3) 0.02241(9) Uani 1 1 d . . . . .
S3AA S 0.84796(4) 0.55250(4) 0.14794(3) 0.02568(9) Uani 1 1 d . U . . .
S0AA S 0.95642(4) 0.82906(4) 0.28397(3) 0.02698(10) Uani 1 1 d . . . . .
O6AA O 0.65958(11) 0.31108(10) 0.13801(9) 0.0270(3) Uani 1 1 d . . . . .
N1AA N 0.66681(13) 0.63199(12) 0.29560(10) 0.0222(3) Uani 1 1 d . . . . .
N2AA N 0.81461(13) 0.63062(12) 0.46115(10) 0.0218(3) Uani 1 1 d . . . . .
O2AA O 1.21728(12) 0.91036(11) 0.41193(9) 0.0306(3) Uani 1 1 d . . . . .
O O 1.12903(13) 0.13380(12) 0.07729(10) 0.0368(3) Uani 1 1 d . . . . .
C3AA C 1.24339(16) 0.84217(14) 0.24616(12) 0.0231(3) Uani 1 1 d . . . . .
C4AA C 0.69347(15) 0.63805(13) 0.46547(12) 0.0209(3) Uani 1 1 d . . . . .
O4AA O 1.50515(13) 0.88294(13) 0.05102(10) 0.0444(4) Uani 1 1 d . . . . .
C5AA C 0.64382(16) 0.64266(14) 0.55153(12) 0.0252(4) Uani 1 1 d . . . . .
C6AA C 0.61470(15) 0.63956(13) 0.37673(12) 0.0211(3) Uani 1 1 d . . . . .
C7AA C 1.20475(16) 0.78456(14) 0.15526(12) 0.0252(4) Uani 1 1 d . . . . .
H7AA H 1.116550 0.733541 0.137364 0.030 Uiso 1 1 calc R . . . .
C8AA C 0.48786(16) 0.64608(14) 0.37584(13) 0.0263(4) Uani 1 1 d . . . . .
C9AA C 0.90104(16) 0.31838(14) 0.15919(12) 0.0226(3) Uani 1 1 d . . . . .
C0BA C 0.72375(18) 0.63617(16) 0.63597(13) 0.0309(4) Uani 1 1 d . . . . .
H0BA H 0.694435 0.639042 0.695932 0.037 Uiso 1 1 calc R . . . .
C1BA C 0.41287(18) 0.64207(16) 0.28652(14) 0.0320(4) Uani 1 1 d . . . . .
H1BA H 0.326065 0.644574 0.282497 0.038 Uiso 1 1 calc R . . . .
C2BA C 1.05113(16) 0.19017(16) 0.10728(13) 0.0272(4) Uani 1 1 d . . . . .
C3BA C 0.46587(18) 0.63451(17) 0.20524(14) 0.0327(4) Uani 1 1 d . . . . .
H3BA H 0.416181 0.631557 0.144274 0.039 Uiso 1 1 calc R . . . .
C4BA C 1.06952(18) 0.29731(17) 0.07335(14) 0.0334(4) Uani 1 1 d . . . . .
H4BA H 1.133570 0.327041 0.032382 0.040 Uiso 1 1 calc R . . . .
C5BA C 0.53713(17) 0.32687(16) 0.15432(13) 0.0293(4) Uani 1 1 d . . . . .
H5BA H 0.557218 0.390729 0.204827 0.035 Uiso 1 1 calc R . . . .
C6BA C 1.46255(18) 0.93359(16) 0.20688(13) 0.0330(4) Uani 1 1 d . . . . .
H6BA H 1.550601 0.985079 0.224388 0.040 Uiso 1 1 calc R . . . .
C7BA C 0.59374(17) 0.63119(15) 0.21288(13) 0.0279(4) Uani 1 1 d . . . . .
H7BA H 0.630187 0.628205 0.155928 0.033 Uiso 1 1 calc R . . . .
C8BA C 1.29344(17) 0.80108(15) 0.09134(13) 0.0280(4) Uani 1 1 d . . . . .
H8BA H 1.266235 0.762221 0.029440 0.034 Uiso 1 1 calc R . . . .
C9BA C 0.88656(17) 0.62382(15) 0.54222(12) 0.0268(4) Uani 1 1 d . . . . .
H9BA H 0.970679 0.617390 0.539979 0.032 Uiso 1 1 calc R . . . .
C1CA C 1.37251(17) 0.91673(15) 0.27073(13) 0.0302(4) Uani 1 1 d . . . . .
H1CA H 1.399676 0.956821 0.332154 0.036 Uiso 1 1 calc R . . . .
C2CA C 0.88446(17) 0.21114(15) 0.19264(13) 0.0284(4) Uani 1 1 d . . . . .
H2CA H 0.820333 0.181207 0.233512 0.034 Uiso 1 1 calc R . . . .
C3CA C 1.42331(17) 0.87510(16) 0.11792(13) 0.0299(4) Uani 1 1 d . . . . .
C4CA C 0.84383(18) 0.62572(16) 0.63137(13) 0.0318(4) Uani 1 1 d . . . . .
H4CA H 0.897910 0.619789 0.687903 0.038 Uiso 1 1 calc R . . . .
C5CA C 0.99508(17) 0.36112(16) 0.09885(13) 0.0293(4) Uani 1 1 d . . . . .
H5CA H 1.008030 0.434400 0.075171 0.035 Uiso 1 1 calc R . . . .
C C 1.1688(2) 0.94003(17) 0.49595(14) 0.0392(5) Uani 1 1 d . . . . .
H H 1.074015 0.891406 0.494516 0.047 Uiso 1 1 calc R . . . .
C6CA C 0.95877(17) 0.14648(15) 0.16813(13) 0.0280(4) Uani 1 1 d . . . . .
H6CA H 0.946829 0.073655 0.192458 0.034 Uiso 1 1 calc R . . . .
C1 C 1.1160(2) 0.02533(17) 0.11477(17) 0.0418(5) Uani 1 1 d . . . . .
H1A H 1.176768 -0.006513 0.089003 0.063 Uiso 1 1 calc GR . . . .
H1B H 1.025055 -0.027491 0.096473 0.063 Uiso 1 1 calc GR . . . .
H1C H 1.137177 0.035669 0.184536 0.063 Uiso 1 1 calc GR . . . .
C2 C 0.4527(2) 0.21622(17) 0.18920(16) 0.0400(5) Uani 1 1 d . . . . .
H2A H 0.439694 0.152417 0.142310 0.060 Uiso 1 1 calc GR . . . .
H2B H 0.366816 0.221333 0.197535 0.060 Uiso 1 1 calc GR . . . .
H2C H 0.496741 0.203032 0.250391 0.060 Uiso 1 1 calc GR . . . .
C8CA C 0.4756(2) 0.3579(2) 0.06271(16) 0.0448(5) Uani 1 1 d . . . . .
H8CA H 0.537224 0.428297 0.042634 0.067 Uiso 1 1 calc GR . . . .
H8CB H 0.393846 0.370431 0.072554 0.067 Uiso 1 1 calc GR . . . .
H8CC H 0.455630 0.295343 0.013178 0.067 Uiso 1 1 calc GR . . . .
C3 C 1.6406(2) 0.9540(2) 0.07841(17) 0.0622(8) Uani 1 1 d . . . . .
H3A H 1.690967 0.948876 0.027066 0.093 Uiso 1 1 calc GR . . . .
H3B H 1.677116 0.928024 0.136716 0.093 Uiso 1 1 calc GR . . . .
H3C H 1.646266 1.033823 0.090185 0.093 Uiso 1 1 calc GR . . . .
C4 C 1.1818(3) 1.0634(2) 0.4926(2) 0.0615(7) Uani 1 1 d . . . . .
H4A H 1.274823 1.110268 0.493763 0.092 Uiso 1 1 calc GR . . . .
H4B H 1.149213 1.087246 0.547894 0.092 Uiso 1 1 calc GR . . . .
H4C H 1.129809 1.073542 0.433761 0.092 Uiso 1 1 calc GR . . . .
C5 C 1.2514(4) 0.9186(3) 0.58166(18) 0.0803(10) Uani 1 1 d . . . . .
H5A H 1.240723 0.836959 0.580039 0.120 Uiso 1 1 calc GR . . . .
H5B H 1.223079 0.940532 0.639836 0.120 Uiso 1 1 calc GR . . . .
H5C H 1.344449 0.964349 0.581133 0.120 Uiso 1 1 calc GR . . . .
C0AA C 0.44082(17) 0.65283(16) 0.46485(14) 0.0312(4) Uani 1 1 d . . . . .
H0AA H 0.356105 0.658803 0.465037 0.037 Uiso 1 1 calc R . . . .
C1AA C 0.51514(18) 0.65081(16) 0.54845(14) 0.0311(4) Uani 1 1 d . . . . .
H1AA H 0.481428 0.654887 0.606461 0.037 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co0A S5AA 2.5496(5) . ?
Co0A S1AA 2.4574(5) . ?
Co0A S3AA 2.5140(5) . ?
Co0A S0AA 2.5517(5) . ?
Co0A N1AA 2.1487(13) . ?
Co0A N2AA 2.1473(14) . ?
S5AA P0AA 1.9930(6) . ?
P0AA S3AA 1.9898(6) . ?
P0AA O6AA 1.6006(12) . ?
P0AA C9AA 1.8038(17) . ?
S1AA P2AA 1.9986(6) . ?
P2AA S0AA 1.9911(6) . ?
P2AA O2AA 1.5937(12) . ?
P2AA C3AA 1.8014(16) . ?
O6AA C5BA 1.457(2) . ?
N1AA C6AA 1.362(2) . ?
N1AA C7BA 1.325(2) . ?
N2AA C4AA 1.362(2) . ?
N2AA C9BA 1.324(2) . ?
O2AA C 1.451(2) . ?
O C2BA 1.368(2) . ?
O C1 1.430(2) . ?
C3AA C7AA 1.397(2) . ?
C3AA C1CA 1.388(2) . ?
C4AA C5AA 1.405(2) . ?
C4AA C6AA 1.430(2) . ?
O4AA C3CA 1.367(2) . ?
O4AA C3 1.432(2) . ?
C5AA C0BA 1.405(3) . ?
C5AA C1AA 1.433(2) . ?
C6AA C8AA 1.408(2) . ?
C7AA C8BA 1.378(2) . ?
C8AA C1BA 1.403(3) . ?
C8AA C0AA 1.433(2) . ?
C9AA C2CA 1.387(2) . ?
C9AA C5CA 1.395(2) . ?
C0BA C4CA 1.366(3) . ?
C1BA C3BA 1.369(3) . ?
C2BA C4BA 1.386(3) . ?
C2BA C6CA 1.390(2) . ?
C3BA C7BA 1.396(2) . ?
C4BA C5CA 1.382(3) . ?
C5BA C2 1.509(3) . ?
C5BA C8CA 1.502(3) . ?
C6BA C1CA 1.388(2) . ?
C6BA C3CA 1.378(3) . ?
C8BA C3CA 1.395(2) . ?
C9BA C4CA 1.405(2) . ?
C2CA C6CA 1.385(2) . ?
C C4 1.492(3) . ?
C C5 1.499(4) . ?
C0AA C1AA 1.350(3) . ?

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
S5AA Co0A S0AA 168.714(16) . . ?
S1AA Co0A S5AA 93.029(15) . . ?
S1AA Co0A S3AA 99.264(16) . . ?
S1AA Co0A S0AA 80.456(15) . . ?
S3AA Co0A S5AA 80.218(15) . . ?
S3AA Co0A S0AA 91.675(16) . . ?
N1AA Co0A S5AA 99.49(4) . . ?
N1AA Co0A S1AA 163.70(4) . . ?
N1AA Co0A S3AA 93.15(4) . . ?
N1AA Co0A S0AA 88.71(4) . . ?
N2AA Co0A S5AA 86.81(4) . . ?
N2AA Co0A S1AA 93.63(4) . . ?
N2AA Co0A S3AA 162.12(4) . . ?
N2AA Co0A S0AA 102.70(4) . . ?
N2AA Co0A N1AA 76.81(5) . . ?
P0AA S5AA Co0A 84.382(19) . . ?
S3AA P0AA S5AA 109.99(3) . . ?
O6AA P0AA S5AA 111.01(5) . . ?
O6AA P0AA S3AA 112.39(5) . . ?
O6AA P0AA C9AA 98.15(7) . . ?
C9AA P0AA S5AA 112.46(6) . . ?
C9AA P0AA S3AA 112.43(6) . . ?
P2AA S1AA Co0A 86.72(2) . . ?
S0AA P2AA S1AA 108.39(3) . . ?
O2AA P2AA S1AA 112.74(6) . . ?
O2AA P2AA S0AA 112.92(5) . . ?
O2AA P2AA C3AA 97.64(7) . . ?
C3AA P2AA S1AA 110.60(6) . . ?
C3AA P2AA S0AA 114.34(6) . . ?
P0AA S3AA Co0A 85.40(2) . . ?
P2AA S0AA Co0A 84.324(19) . . ?
C5BA O6AA P0AA 120.02(10) . . ?
C6AA N1AA Co0A 114.46(11) . . ?
C7BA N1AA Co0A 127.84(11) . . ?
C7BA N1AA C6AA 117.69(14) . . ?
C4AA N2AA Co0A 114.62(11) . . ?
C9BA N2AA Co0A 127.38(11) . . ?
C9BA N2AA C4AA 117.84(14) . . ?
C O2AA P2AA 123.49(11) . . ?
C2BA O C1 116.66(14) . . ?
C7AA C3AA P2AA 120.01(12) . . ?
C1CA C3AA P2AA 121.10(13) . . ?
C1CA C3AA C7AA 118.79(15) . . ?
N2AA C4AA C5AA 123.19(15) . . ?
N2AA C4AA C6AA 116.94(14) . . ?
C5AA C4AA C6AA 119.86(15) . . ?
C3CA O4AA C3 116.53(15) . . ?
C4AA C5AA C0BA 117.11(15) . . ?
C4AA C5AA C1AA 118.90(16) . . ?
C0BA C5AA C1AA 123.97(16) . . ?
N1AA C6AA C4AA 117.16(14) . . ?
N1AA C6AA C8AA 122.85(16) . . ?
C8AA C6AA C4AA 119.97(15) . . ?
C8BA C7AA C3AA 120.60(15) . . ?
C6AA C8AA C0AA 118.91(16) . . ?
C1BA C8AA C6AA 117.41(16) . . ?
C1BA C8AA C0AA 123.65(16) . . ?
C2CA C9AA P0AA 118.71(12) . . ?
C2CA C9AA C5CA 118.51(16) . . ?
C5CA C9AA P0AA 122.77(13) . . ?
C4CA C0BA C5AA 119.65(16) . . ?
C3BA C1BA C8AA 119.42(16) . . ?
O C2BA C4BA 115.68(15) . . ?
O C2BA C6CA 124.03(16) . . ?
C4BA C2BA C6CA 120.29(16) . . ?
C1BA C3BA C7BA 119.30(17) . . ?
C5CA C4BA C2BA 120.30(16) . . ?
O6AA C5BA C2 106.65(15) . . ?
O6AA C5BA C8CA 108.21(15) . . ?
C8CA C5BA C2 113.79(17) . . ?
C3CA C6BA C1CA 119.52(16) . . ?
N1AA C7BA C3BA 123.29(16) . . ?
C7AA C8BA C3CA 119.72(16) . . ?
N2AA C9BA C4CA 122.82(16) . . ?
C3AA C1CA C6BA 120.97(16) . . ?
C6CA C2CA C9AA 121.85(16) . . ?
O4AA C3CA C6BA 124.11(16) . . ?
O4AA C3CA C8BA 115.51(16) . . ?
C6BA C3CA C8BA 120.38(16) . . ?
C0BA C4CA C9BA 119.34(17) . . ?
C4BA C5CA C9AA 120.30(17) . . ?
O2AA C C4 106.49(17) . . ?
O2AA C C5 107.5(2) . . ?
C4 C C5 112.6(2) . . ?
C2CA C6CA C2BA 118.74(16) . . ?
C1AA C0AA C8AA 120.96(16) . . ?
C0AA C1AA C5AA 121.39(16) . . ?

_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_1a
_database_code_depnum_ccdc_archive 'CCDC 2008800'
loop_
_audit_author_name
_audit_author_address
'TUNDE YUSUF'
;University of KwaZuluNatal
South Africa
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Co N2 O4 P2 S4'
_chemical_formula_sum            'C32 H36 Co N2 O4 P2 S4'
_chemical_formula_weight         761.74
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.9770(4)
_cell_length_b                   10.7463(2)
_cell_length_c                   15.6178(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.0040(10)
_cell_angle_gamma                90
_cell_volume                     3549.65(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0413 before and 0.0293 after correction. The Ratio of minimum to maximum transmission is 0.9029. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.521
_diffrn_reflns_theta_min         1.926
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4122
_reflns_number_total             4403
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.050
_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)+(0.0345P)²+2.7032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C(H)
2.b Aromatic/amide H refined with riding coordinates:
 C4AA(H4AA), C5AA(H5AA), C7AA(H7AA), C9AA(H9AA), C1AA(H1AA), C1BA(H1BA),
 C3BA(H3BA), C1(H1)
2.c Idealised Me refined as rotating group:
 C2BA(H2Ba,H2Bb,H2Bc), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.000000 0.20703(2) 0.250000 0.01399(6) Uani 1 2 d S T P . .
S1 S 0.06262(2) 0.36226(3) 0.20144(2) 0.01670(7) Uani 1 1 d . . . . .
P1 P 0.12138(2) 0.36019(3) 0.33548(2) 0.01515(7) Uani 1 1 d . . . . .
S2 S -0.09312(2) 0.23013(3) 0.09851(2) 0.01841(7) Uani 1 1 d . . . . .
O1 O 0.19349(4) 0.34249(8) 0.34787(6) 0.02044(18) Uani 1 1 d . . . . .
N1 N 0.02897(5) 0.04997(9) 0.19062(7) 0.01681(19) Uani 1 1 d . . . . .
O2AA O 0.15116(5) 0.85827(8) 0.51230(7) 0.0322(2) Uani 1 1 d . . . . .
C3AA C 0.12872(5) 0.51103(11) 0.38773(8) 0.0168(2) Uani 1 1 d . . . . .
C4AA C 0.16366(6) 0.72484(11) 0.39503(9) 0.0228(2) Uani 1 1 d . . . . .
H4AA H 0.182455 0.789383 0.372970 0.027 Uiso 1 1 calc R . . . .
C5AA C 0.15579(6) 0.60686(11) 0.35590(9) 0.0212(2) Uani 1 1 d . . . . .
H5AA H 0.169128 0.591263 0.306487 0.025 Uiso 1 1 calc R . . . .
C6AA C 0.01495(5) -0.06276(10) 0.21732(8) 0.0174(2) Uani 1 1 d . . . . .
C C 0.21145(6) 0.23571(12) 0.30599(9) 0.0253(3) Uani 1 1 d . . . . .
H H 0.173834 0.180927 0.275211 0.030 Uiso 1 1 calc R . . . .
C7AA C 0.10732(6) 0.53567(11) 0.45810(9) 0.0218(2) Uani 1 1 d . . . . .
H7AA H 0.087742 0.471607 0.479316 0.026 Uiso 1 1 calc R . . . .
C8AA C 0.02832(6) -0.17668(11) 0.18423(9) 0.0214(2) Uani 1 1 d . . . . .
C9AA C 0.05590(6) 0.05179(11) 0.12929(9) 0.0220(2) Uani 1 1 d . . . . .
H9AA H 0.066013 0.129942 0.110183 0.026 Uiso 1 1 calc R . . . .
C0BA C 0.14367(6) 0.74727(11) 0.46696(9) 0.0232(2) Uani 1 1 d . . . . .
C1AA C 0.01327(6) -0.29094(11) 0.21814(9) 0.0248(3) Uani 1 1 d . . . . .
H1AA H 0.022027 -0.367866 0.195639 0.030 Uiso 1 1 calc R . . . .
C1BA C 0.11450(7) 0.65324(12) 0.49719(9) 0.0258(3) Uani 1 1 d . . . . .
H1BA H 0.099490 0.669819 0.544750 0.031 Uiso 1 1 calc R . . . .
C2BA C 0.18489(7) 0.95305(12) 0.48636(11) 0.0331(3) Uani 1 1 d . . . . .
H2BA H 0.160122 0.979634 0.422342 0.050 Uiso 1 1 calc GR . . . .
H2BB H 0.225702 0.920093 0.490610 0.050 Uiso 1 1 calc GR . . . .
H2BC H 0.191963 1.024346 0.528364 0.050 Uiso 1 1 calc GR . . . .
C3BA C 0.07005(7) -0.05703(12) 0.09153(10) 0.0273(3) Uani 1 1 d . . . . .
H3BA H 0.088962 -0.051792 0.047351 0.033 Uiso 1 1 calc R . . . .
C1 C 0.05646(6) -0.17068(12) 0.11868(9) 0.0265(3) Uani 1 1 d . . . . .
H1 H 0.065908 -0.244861 0.093594 0.032 Uiso 1 1 calc R . . . .
C2 C 0.23423(8) 0.28499(18) 0.23429(12) 0.0449(4) Uani 1 1 d . . . . .
H2A H 0.202121 0.340397 0.191476 0.067 Uiso 1 1 calc GR . . . .
H2B H 0.241738 0.215378 0.199369 0.067 Uiso 1 1 calc GR . . . .
H2C H 0.273671 0.331291 0.265359 0.067 Uiso 1 1 calc GR . . . .
C3 C 0.26177(7) 0.16502(14) 0.38348(11) 0.0354(3) Uani 1 1 d . . . . .
H3A H 0.299229 0.217762 0.411864 0.053 Uiso 1 1 calc GR . . . .
H3B H 0.273192 0.089770 0.358158 0.053 Uiso 1 1 calc GR . . . .
H3C H 0.245503 0.141707 0.430650 0.053 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 S1 2.5063(3) 2 ?
Co1 S1 2.5063(3) . ?
Co1 S2 2.5062(3) . ?
Co1 S2 2.5061(3) 2 ?
Co1 N1 2.1526(9) 2 ?
Co1 N1 2.1526(9) . ?
S1 P1 1.9992(4) . ?
P1 S2 1.9902(4) 2 ?
P1 O1 1.6027(9) . ?
P1 C3AA 1.7928(12) . ?
O1 C 1.4580(14) . ?
N1 C6AA 1.3602(14) . ?
N1 C9AA 1.3284(15) . ?
O2AA C0BA 1.3633(15) . ?
O2AA C2BA 1.4310(17) . ?
C3AA C5AA 1.3914(16) . ?
C3AA C7AA 1.3937(16) . ?
C4AA C5AA 1.3882(17) . ?
C4AA C0BA 1.3908(18) . ?
C6AA C6AA 1.436(2) 2 ?
C6AA C8AA 1.4087(16) . ?
C C2 1.506(2) . ?
C C3 1.5115(19) . ?
C7AA C1BA 1.3848(17) . ?
C8AA C1AA 1.4321(17) . ?
C8AA C1 1.4098(19) . ?
C9AA C3BA 1.4037(17) . ?
C0BA C1BA 1.3931(19) . ?
C1AA C1AA 1.355(3) 2 ?
C3BA C1 1.3683(19) . ?

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
S1 Co1 S1 96.542(14) . 2 ?
S2 Co1 S1 80.819(10) 2 . ?
S2 Co1 S1 91.588(10) . . ?
S2 Co1 S1 80.818(10) . 2 ?
S2 Co1 S1 91.587(10) 2 2 ?
S2 Co1 S2 168.631(16) 2 . ?
N1 Co1 S1 94.63(3) . . ?
N1 Co1 S1 164.35(3) . 2 ?
N1 Co1 S1 164.36(3) 2 . ?
N1 Co1 S1 94.63(3) 2 2 ?
N1 Co1 S2 87.97(3) . . ?
N1 Co1 S2 100.99(3) 2 . ?
N1 Co1 S2 100.99(3) . 2 ?
N1 Co1 S2 87.97(3) 2 2 ?
N1 Co1 N1 76.73(5) 2 . ?
P1 S1 Co1 84.738(12) . . ?
S2 P1 S1 109.071(18) 2 . ?
O1 P1 S1 111.78(4) . . ?
O1 P1 S2 112.66(4) . 2 ?
O1 P1 C3AA 98.24(5) . . ?
C3AA P1 S1 111.81(4) . . ?
C3AA P1 S2 113.01(4) . 2 ?
P1 S2 Co1 84.926(13) 2 . ?
C O1 P1 119.98(7) . . ?
C6AA N1 Co1 114.59(7) . . ?
C9AA N1 Co1 127.50(8) . . ?
C9AA N1 C6AA 117.84(10) . . ?
C0BA O2AA C2BA 116.62(11) . . ?
C5AA C3AA P1 118.83(9) . . ?
C5AA C3AA C7AA 119.07(11) . . ?
C7AA C3AA P1 122.09(9) . . ?
C5AA C4AA C0BA 119.11(11) . . ?
C4AA C5AA C3AA 121.21(11) . . ?
N1 C6AA C6AA 117.02(6) . 2 ?
N1 C6AA C8AA 123.36(11) . . ?
C8AA C6AA C6AA 119.63(7) . 2 ?
O1 C C2 107.36(12) . . ?
O1 C C3 107.36(11) . . ?
C2 C C3 113.13(12) . . ?
C1BA C7AA C3AA 120.20(11) . . ?
C6AA C8AA C1AA 119.38(11) . . ?
C6AA C8AA C1 117.03(11) . . ?
C1 C8AA C1AA 123.59(11) . . ?
N1 C9AA C3BA 122.70(11) . . ?
O2AA C0BA C4AA 123.83(12) . . ?
O2AA C0BA C1BA 116.00(11) . . ?
C4AA C0BA C1BA 120.17(11) . . ?
C1AA C1AA C8AA 120.97(7) 2 . ?
C7AA C1BA C0BA 120.17(11) . . ?
C1 C3BA C9AA 119.68(12) . . ?
C3BA C1 C8AA 119.39(11) . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 2008849'
loop_
_audit_author_name
_audit_author_address
'TUNDE YUSUF'
;University of KwaZuluNatal
South Africa
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_audit_creation_date             2020-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Cd N2 O4 P2 S4'
_chemical_formula_sum            'C32 H36 Cd N2 O4 P2 S4'
_chemical_formula_weight         815.21
_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'
Cd Cd -0.8075 1.2024 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   49.6546(10)
_cell_length_b                   11.0919(2)
_cell_length_c                   34.7070(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.9760(10)
_cell_angle_gamma                90
_cell_volume                     17598.9(6)
_cell_formula_units_Z            20
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            139572
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_min         0.891
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18628
_reflns_number_total             21937
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         21937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.777
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+66.5586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0931
_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:
 C1B(H1BA,H1BB), C2B(H2BA,H2BB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C1A(H4AA,
 H4AB), C2A(H5AA,H5AB), C18A(H1AA,H1AB), C20A(H2AA,H2AB), C1C(H1CA,H1CB),
 C2C(H2CA,H2CB)
2.b Aromatic/amide H refined with riding coordinates:
 C8B(H8B), C9B(H9B), C11B(H11B), C12B(H12B), C15B(H15B), C16B(H16B),
 C18B(H18B), C19B(H19B), C21B(H21B), C22B(H22B), C23B(H23B), C27B(H27B),
 C28B(H28B), C29B(H29B), C30B(H30B), C31B(H31B), C0AA(H21A), C5A(H19A),
 C6A(H18A), C8A(H16A), C9A(H15A), C12A(H12A), C13A(H11A), C15A(H8A), C16A(H9A),
 C22A(H22A), C23A(H23A), C26A(H26A), C28A(H28A), C30A(H30A), C31A(H31A),
 C32A(H32A), C5C(H5C), C6C(H6C), C8C(H8C), C9C(H9C), C12C(H12C), C13C(H13G),
 C14C(H14C), C16C(H16C)
2.c Idealised Me refined as rotating group:
 C3B(H3BA,H3BB,H3BC), C6B(H6BA,H6BB,H6BC), C13B(H13A,H13B,H13C), C20B(H20A,
 H20B,H20C), C3A(H6AA,H6AB,H6AC), C10A(H0AA,H0AB,H0AC), C17A(H13D,H13E,H13F),
 C21A(H3AA,H3AB,H3AC), C3C(H3CA,H3CB,H3CC), C10C(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1B Cd 0.40053(2) 0.52580(2) 0.84153(2) 0.01620(5) Uani 1 1 d . . . . .
S0AA S 0.45704(2) 0.55144(7) 0.89322(2) 0.02066(14) Uani 1 1 d . . . . .
S1AA S 0.39873(2) 0.67578(6) 0.90093(2) 0.01779(13) Uani 1 1 d . . . . .
S3AA S 0.40201(2) 0.67778(6) 0.78330(2) 0.01895(14) Uani 1 1 d . . . . .
S4AA S 0.34308(2) 0.57286(6) 0.79557(2) 0.01959(14) Uani 1 1 d . . . . .
P1B P 0.44240(2) 0.66502(6) 0.92519(2) 0.01661(14) Uani 1 1 d . . . . .
P2B P 0.35838(2) 0.68425(6) 0.76396(2) 0.01619(14) Uani 1 1 d . . . . .
O2AA O 0.48631(5) 1.1636(2) 0.92858(8) 0.0320(5) Uani 1 1 d . . . . .
O3AA O 0.32101(5) 1.18987(18) 0.77014(7) 0.0282(5) Uani 1 1 d . . . . .
O4AA O 0.45459(5) 0.62815(19) 0.97377(6) 0.0227(4) Uani 1 1 d . . . . .
O5AA O 0.34326(5) 0.66023(18) 0.71455(6) 0.0229(4) Uani 1 1 d . . . . .
N1B N 0.39290(5) 0.3473(2) 0.87365(7) 0.0176(5) Uani 1 1 d . . . . .
N2B N 0.40805(5) 0.3530(2) 0.80602(7) 0.0164(5) Uani 1 1 d . . . . .
C1B C 0.44424(7) 0.5169(3) 0.98514(10) 0.0266(7) Uani 1 1 d . . . . .
H1BA H 0.439659 0.459175 0.962476 0.032 Uiso 1 1 calc R . . . .
H1BB H 0.426547 0.532296 0.989876 0.032 Uiso 1 1 calc R . . . .
C2B C 0.46725(7) 0.4662(3) 1.02398(10) 0.0320(7) Uani 1 1 d . . . . .
H2BA H 0.471802 0.524189 1.046558 0.038 Uiso 1 1 calc R . . . .
H2BB H 0.484949 0.451365 1.019183 0.038 Uiso 1 1 calc R . . . .
C3B C 0.45689(8) 0.3489(4) 1.03651(12) 0.0418(9) Uani 1 1 d . . . . .
H3BA H 0.450609 0.294253 1.013210 0.063 Uiso 1 1 calc GR . . . .
H3BB H 0.440860 0.365285 1.044643 0.063 Uiso 1 1 calc GR . . . .
H3BC H 0.472667 0.313218 1.059577 0.063 Uiso 1 1 calc GR . . . .
C4B C 0.34393(8) 0.5386(3) 0.69924(10) 0.0277(7) Uani 1 1 d . . . . .
H4BA H 0.327538 0.492776 0.700079 0.033 Uiso 1 1 calc R . . . .
H4BB H 0.361834 0.498679 0.717104 0.033 Uiso 1 1 calc R . . . .
C5B C 0.34235(7) 0.5428(3) 0.65541(11) 0.0303(7) Uani 1 1 d . . . . .
H5BA H 0.359374 0.584203 0.654739 0.036 Uiso 1 1 calc R . . . .
H5BB H 0.325030 0.586750 0.637776 0.036 Uiso 1 1 calc R . . . .
C6B C 0.34121(9) 0.4147(4) 0.63913(13) 0.0454(10) Uani 1 1 d . . . . .
H6BA H 0.338881 0.417056 0.610350 0.068 Uiso 1 1 calc GR . . . .
H6BB H 0.324978 0.372777 0.641375 0.068 Uiso 1 1 calc GR . . . .
H6BC H 0.359057 0.373610 0.655398 0.068 Uiso 1 1 calc GR . . . .
C7B C 0.45820(6) 0.8123(3) 0.92943(9) 0.0191(6) Uani 1 1 d . . . . .
C8B C 0.45445(7) 0.8957(3) 0.95677(9) 0.0224(6) Uani 1 1 d . . . . .
H8B H 0.445365 0.872128 0.974449 0.027 Uiso 1 1 calc R . . . .
C9B C 0.46403(7) 1.0136(3) 0.95812(9) 0.0234(6) Uani 1 1 d . . . . .
H9B H 0.461734 1.068471 0.976884 0.028 Uiso 1 1 calc R . . . .
C10B C 0.47712(6) 1.0489(3) 0.93107(10) 0.0230(6) Uani 1 1 d . . . . .
C11B C 0.48134(7) 0.9657(3) 0.90412(10) 0.0252(6) Uani 1 1 d . . . . .
H11B H 0.490615 0.989051 0.886654 0.030 Uiso 1 1 calc R . . . .
C12B C 0.47184(6) 0.8485(3) 0.90311(9) 0.0211(6) Uani 1 1 d . . . . .
H12B H 0.474561 0.793359 0.884762 0.025 Uiso 1 1 calc R . . . .
C13B C 0.48063(8) 1.2524(3) 0.95400(11) 0.0336(8) Uani 1 1 d . . . . .
H13A H 0.486811 1.329937 0.948209 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.491191 1.232848 0.982969 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.460051 1.254489 0.947974 0.050 Uiso 1 1 calc GR . . . .
C14B C 0.34641(6) 0.8364(2) 0.76498(8) 0.0167(5) Uani 1 1 d . . . . .
C15B C 0.33363(6) 0.8718(3) 0.79247(9) 0.0216(6) Uani 1 1 d . . . . .
H15B H 0.330627 0.815634 0.810283 0.026 Uiso 1 1 calc R . . . .
C16B C 0.32541(7) 0.9905(3) 0.79326(10) 0.0253(6) Uani 1 1 d . . . . .
H16B H 0.316870 1.013796 0.811641 0.030 Uiso 1 1 calc R . . . .
C17B C 0.32978(6) 1.0752(3) 0.76691(9) 0.0205(6) Uani 1 1 d . . . . .
C18B C 0.34265(6) 1.0410(3) 0.73945(9) 0.0207(6) Uani 1 1 d . . . . .
H18B H 0.345637 1.097391 0.721690 0.025 Uiso 1 1 calc R . . . .
C19B C 0.35097(6) 0.9220(3) 0.73884(9) 0.0202(6) Uani 1 1 d . . . . .
H19B H 0.359731 0.899006 0.720694 0.024 Uiso 1 1 calc R . . . .
C20B C 0.32663(7) 1.2790(3) 0.74452(11) 0.0290(7) Uani 1 1 d . . . . .
H20A H 0.316738 1.257397 0.715600 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.347296 1.283701 0.751360 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.319645 1.355884 0.749393 0.043 Uiso 1 1 calc GR . . . .
C21B C 0.41469(6) 0.3554(3) 0.77233(9) 0.0189(6) Uani 1 1 d . . . . .
H21B H 0.415864 0.429810 0.760745 0.023 Uiso 1 1 calc R . . . .
C22B C 0.41999(6) 0.2515(3) 0.75356(9) 0.0223(6) Uani 1 1 d . . . . .
H22B H 0.424252 0.256985 0.729798 0.027 Uiso 1 1 calc R . . . .
C23B C 0.41879(6) 0.1416(3) 0.77071(9) 0.0224(6) Uani 1 1 d . . . . .
H23B H 0.422536 0.071603 0.758873 0.027 Uiso 1 1 calc R . . . .
C24B C 0.41188(6) 0.1346(3) 0.80630(9) 0.0189(6) Uani 1 1 d . . . . .
C25B C 0.40631(6) 0.2438(2) 0.82264(8) 0.0155(5) Uani 1 1 d . . . . .
C26B C 0.39828(6) 0.2410(2) 0.85842(9) 0.0159(5) Uani 1 1 d . . . . .
C27B C 0.40188(6) 0.0200(3) 0.85854(10) 0.0220(6) Uani 1 1 d . . . . .
H27B H 0.400215 -0.053855 0.870123 0.026 Uiso 1 1 calc R . . . .
C28B C 0.40976(6) 0.0227(3) 0.82544(9) 0.0223(6) Uani 1 1 d . . . . .
H28B H 0.413856 -0.049043 0.814957 0.027 Uiso 1 1 calc R . . . .
C29B C 0.38801(7) 0.1302(3) 0.91081(10) 0.0245(6) Uani 1 1 d . . . . .
H29B H 0.386263 0.058167 0.923361 0.029 Uiso 1 1 calc R . . . .
C30B C 0.38279(7) 0.2379(3) 0.92600(10) 0.0249(6) Uani 1 1 d . . . . .
H30B H 0.377618 0.239827 0.949025 0.030 Uiso 1 1 calc R . . . .
C31B C 0.38535(6) 0.3450(3) 0.90633(9) 0.0211(6) Uani 1 1 d . . . . .
H31B H 0.381597 0.417645 0.916636 0.025 Uiso 1 1 calc R . . . .
C32B C 0.39603(6) 0.1291(3) 0.87614(9) 0.0194(6) Uani 1 1 d . . . . .
Cd1A Cd 0.29706(2) 1.07364(2) 0.93502(2) 0.01715(5) Uani 1 1 d . . . . .
S1A S 0.29739(2) 0.91975(7) 0.99559(2) 0.01973(14) Uani 1 1 d . . . . .
S2A S 0.35385(2) 1.03849(7) 0.98051(2) 0.02004(14) Uani 1 1 d . . . . .
S3A S 0.23990(2) 1.04040(6) 0.89243(2) 0.02037(14) Uani 1 1 d . . . . .
S4A S 0.29457(2) 0.92003(6) 0.87340(2) 0.01885(14) Uani 1 1 d . . . . .
P1A P 0.34093(2) 0.92509(7) 1.01464(2) 0.01692(14) Uani 1 1 d . . . . .
P2A P 0.25155(2) 0.91825(6) 0.85966(2) 0.01663(14) Uani 1 1 d . . . . .
O1A O 0.23325(5) 0.93198(19) 0.81026(6) 0.0238(4) Uani 1 1 d . . . . .
O2A O 0.35626(4) 0.95540(18) 1.06337(6) 0.0206(4) Uani 1 1 d . . . . .
O3A O 0.21271(5) 0.4316(2) 0.88812(8) 0.0347(6) Uani 1 1 d . . . . .
O4A O 0.37816(5) 0.4199(2) 1.00818(7) 0.0298(5) Uani 1 1 d . . . . .
N1A N 0.29192(5) 1.2462(2) 0.97262(8) 0.0197(5) Uani 1 1 d . . . . .
N2A N 0.30274(5) 1.2527(2) 0.90107(8) 0.0184(5) Uani 1 1 d . . . . .
C0AA C 0.30790(6) 1.2557(3) 0.86623(9) 0.0227(6) Uani 1 1 d . . . . .
H21A H 0.309402 1.183153 0.853775 0.027 Uiso 1 1 calc R . . . .
C1A C 0.34650(7) 1.0570(3) 1.08125(9) 0.0224(6) Uani 1 1 d . . . . .
H4AA H 0.326030 1.047562 1.076513 0.027 Uiso 1 1 calc R . . . .
H4AB H 0.348771 1.131688 1.068299 0.027 Uiso 1 1 calc R . . . .
C2A C 0.36506(7) 1.0595(3) 1.12766(10) 0.0271(7) Uani 1 1 d . . . . .
H5AA H 0.358759 1.125904 1.140323 0.032 Uiso 1 1 calc R . . . .
H5AB H 0.385278 1.073863 1.131819 0.032 Uiso 1 1 calc R . . . .
C3A C 0.36320(7) 0.9433(3) 1.14944(10) 0.0334(8) Uani 1 1 d . . . . .
H6AA H 0.375600 0.948800 1.178615 0.050 Uiso 1 1 calc GR . . . .
H6AB H 0.369457 0.877223 1.137086 0.050 Uiso 1 1 calc GR . . . .
H6AC H 0.343359 0.930271 1.146409 0.050 Uiso 1 1 calc GR . . . .
C4A C 0.35501(6) 0.7765(3) 1.01516(9) 0.0192(6) Uani 1 1 d . . . . .
C5A C 0.35422(7) 0.6941(3) 1.04503(9) 0.0229(6) Uani 1 1 d . . . . .
H19A H 0.348139 0.719801 1.065846 0.027 Uiso 1 1 calc R . . . .
C6A C 0.36227(7) 0.5748(3) 1.04442(10) 0.0241(6) Uani 1 1 d . . . . .
H18A H 0.362019 0.521459 1.064944 0.029 Uiso 1 1 calc R . . . .
C7A C 0.37071(6) 0.5360(3) 1.01280(10) 0.0240(6) Uani 1 1 d . . . . .
C8A C 0.37183(7) 0.6175(3) 0.98298(10) 0.0248(6) Uani 1 1 d . . . . .
H16A H 0.377875 0.591572 0.962153 0.030 Uiso 1 1 calc R . . . .
C9A C 0.36405(6) 0.7365(3) 0.98406(9) 0.0221(6) Uani 1 1 d . . . . .
H15A H 0.364841 0.790189 0.963956 0.027 Uiso 1 1 calc R . . . .
C10A C 0.37540(8) 0.3333(3) 1.03666(11) 0.0327(7) Uani 1 1 d . . . . .
H0AA H 0.388586 0.353221 1.064588 0.049 Uiso 1 1 calc GR . . . .
H0AB H 0.380075 0.254713 1.029447 0.049 Uiso 1 1 calc GR . . . .
H0AC H 0.355682 0.333501 1.035160 0.049 Uiso 1 1 calc GR . . . .
C11A C 0.23914(6) 0.7716(2) 0.86715(9) 0.0169(5) Uani 1 1 d . . . . .
C12A C 0.23815(6) 0.6781(3) 0.83973(9) 0.0216(6) Uani 1 1 d . . . . .
H12A H 0.243438 0.693005 0.817254 0.026 Uiso 1 1 calc R . . . .
C13A C 0.22932(6) 0.5628(3) 0.84563(10) 0.0247(6) Uani 1 1 d . . . . .
H11A H 0.228644 0.500986 0.827173 0.030 Uiso 1 1 calc R . . . .
C14A C 0.22156(6) 0.5411(3) 0.87925(11) 0.0253(7) Uani 1 1 d . . . . .
C15A C 0.23141(6) 0.7472(3) 0.90093(10) 0.0220(6) Uani 1 1 d . . . . .
H8A H 0.232137 0.808375 0.919625 0.026 Uiso 1 1 calc R . . . .
C16A C 0.22268(7) 0.6330(3) 0.90680(11) 0.0266(7) Uani 1 1 d . . . . .
H9A H 0.217528 0.617637 0.929381 0.032 Uiso 1 1 calc R . . . .
C17A C 0.21191(8) 0.3343(3) 0.86075(13) 0.0404(9) Uani 1 1 d . . . . .
H13D H 0.205349 0.262477 0.869855 0.061 Uiso 1 1 calc GR . . . .
H13E H 0.231147 0.321345 0.861206 0.061 Uiso 1 1 calc GR . . . .
H13F H 0.198697 0.353767 0.832790 0.061 Uiso 1 1 calc GR . . . .
C18A C 0.24091(7) 1.0161(3) 0.78400(10) 0.0261(6) Uani 1 1 d . . . . .
H1AA H 0.229929 0.995608 0.754875 0.031 Uiso 1 1 calc R . . . .
H1AB H 0.261534 1.007323 0.789582 0.031 Uiso 1 1 calc R . . . .
C20A C 0.23490(7) 1.1457(3) 0.79089(10) 0.0254(6) Uani 1 1 d . . . . .
H2AA H 0.247489 1.169972 0.819033 0.030 Uiso 1 1 calc R . . . .
H2AB H 0.214751 1.154041 0.787986 0.030 Uiso 1 1 calc R . . . .
C21A C 0.24039(8) 1.2270(3) 0.75914(11) 0.0348(8) Uani 1 1 d . . . . .
H3AA H 0.236240 1.309133 0.763621 0.052 Uiso 1 1 calc GR . . . .
H3AB H 0.227917 1.202786 0.731316 0.052 Uiso 1 1 calc GR . . . .
H3AC H 0.260472 1.220168 0.762558 0.052 Uiso 1 1 calc GR . . . .
C22A C 0.31117(7) 1.3638(3) 0.84753(11) 0.0296(7) Uani 1 1 d . . . . .
H22A H 0.314822 1.362603 0.823211 0.035 Uiso 1 1 calc R . . . .
C23A C 0.30891(7) 1.4709(3) 0.86555(11) 0.0283(7) Uani 1 1 d . . . . .
H23A H 0.311080 1.543334 0.853599 0.034 Uiso 1 1 calc R . . . .
C24A C 0.30330(6) 1.4709(3) 0.90210(10) 0.0223(6) Uani 1 1 d . . . . .
C25A C 0.30028(6) 1.3583(3) 0.91876(9) 0.0190(6) Uani 1 1 d . . . . .
C26A C 0.30016(7) 1.5800(3) 0.92212(11) 0.0285(7) Uani 1 1 d . . . . .
H26A H 0.302049 1.653940 0.910813 0.034 Uiso 1 1 calc R . . . .
C27A C 0.29440(6) 1.3547(3) 0.95664(9) 0.0203(6) Uani 1 1 d . . . . .
C28A C 0.29452(7) 1.5770(3) 0.95708(11) 0.0293(7) Uani 1 1 d . . . . .
H28A H 0.292487 1.648938 0.969416 0.035 Uiso 1 1 calc R . . . .
C29A C 0.29160(6) 1.4650(3) 0.97552(10) 0.0247(6) Uani 1 1 d . . . . .
C30A C 0.28623(7) 1.4563(3) 1.01228(11) 0.0304(7) Uani 1 1 d . . . . .
H30A H 0.284125 1.526050 1.025715 0.037 Uiso 1 1 calc R . . . .
C31A C 0.28409(7) 1.3464(3) 1.02837(11) 0.0325(8) Uani 1 1 d . . . . .
H31A H 0.280807 1.340571 1.052911 0.039 Uiso 1 1 calc R . . . .
C32A C 0.28692(6) 1.2422(3) 1.00736(10) 0.0248(6) Uani 1 1 d . . . . .
H32A H 0.285212 1.167355 1.018275 0.030 Uiso 1 1 calc R . . . .
Cd1C Cd 0.500000 1.07203(3) 0.750000 0.01709(6) Uani 1 2 d S T P . .
S1C S 0.44493(2) 1.04561(6) 0.69139(2) 0.02102(14) Uani 1 1 d . . . . .
S2C S 0.50728(2) 0.91611(6) 0.69669(2) 0.01919(14) Uani 1 1 d . . . . .
P0AA P 0.46391(2) 0.92732(7) 0.66690(2) 0.01706(14) Uani 1 1 d . . . . .
O0AA O 0.41774(5) 0.4334(2) 0.66796(8) 0.0318(5) Uani 1 1 d . . . . .
O1AA O 0.45912(5) 0.9599(2) 0.61976(6) 0.0241(4) Uani 1 1 d . . . . .
N1AA N 0.49445(5) 1.2454(2) 0.78568(7) 0.0175(5) Uani 1 1 d . . . . .
C1C C 0.43038(7) 0.9791(4) 0.58720(10) 0.0333(8) Uani 1 1 d . . . . .
H1CA H 0.418176 1.023791 0.598243 0.040 Uiso 1 1 calc R . . . .
H1CB H 0.421053 0.902313 0.576725 0.040 Uiso 1 1 calc R . . . .
C2C C 0.43416(7) 1.0495(3) 0.55236(10) 0.0285(7) Uani 1 1 d . . . . .
H2CA H 0.449251 1.011471 0.545354 0.034 Uiso 1 1 calc R . . . .
H2CB H 0.416044 1.046474 0.527726 0.034 Uiso 1 1 calc R . . . .
C3C C 0.44235(8) 1.1798(3) 0.56367(11) 0.0345(8) Uani 1 1 d . . . . .
H3CA H 0.446086 1.218226 0.541476 0.052 Uiso 1 1 calc GR . . . .
H3CB H 0.459603 1.183527 0.589028 0.052 Uiso 1 1 calc GR . . . .
H3CC H 0.426562 1.220274 0.567700 0.052 Uiso 1 1 calc GR . . . .
C4C C 0.44766(6) 0.7813(3) 0.66457(9) 0.0182(5) Uani 1 1 d . . . . .
C5C C 0.45135(7) 0.6934(3) 0.63831(9) 0.0228(6) Uani 1 1 d . . . . .
H5C H 0.460783 0.713407 0.620722 0.027 Uiso 1 1 calc R . . . .
C6C C 0.44122(7) 0.5767(3) 0.63792(10) 0.0240(6) Uani 1 1 d . . . . .
H6C H 0.443569 0.519498 0.619876 0.029 Uiso 1 1 calc R . . . .
C7C C 0.42761(6) 0.5458(3) 0.66454(10) 0.0237(6) Uani 1 1 d . . . . .
C8C C 0.42362(7) 0.6329(3) 0.69082(10) 0.0258(6) Uani 1 1 d . . . . .
H8C H 0.414242 0.612606 0.708459 0.031 Uiso 1 1 calc R . . . .
C9C C 0.43357(6) 0.7491(3) 0.69072(10) 0.0230(6) Uani 1 1 d . . . . .
H9C H 0.430814 0.806539 0.708359 0.028 Uiso 1 1 calc R . . . .
C10C C 0.42295(8) 0.3406(3) 0.64324(12) 0.0350(8) Uani 1 1 d . . . . .
H10A H 0.413802 0.361749 0.614169 0.053 Uiso 1 1 calc GR . . . .
H10B H 0.414931 0.266021 0.647997 0.053 Uiso 1 1 calc GR . . . .
H10C H 0.443631 0.331624 0.650923 0.053 Uiso 1 1 calc GR . . . .
C11C C 0.49695(6) 1.3532(3) 0.76879(9) 0.0179(6) Uani 1 1 d . . . . .
C12C C 0.48979(6) 1.2452(3) 0.82071(9) 0.0205(6) Uani 1 1 d . . . . .
H12C H 0.488492 1.171435 0.832597 0.025 Uiso 1 1 calc R . . . .
C13C C 0.48673(7) 1.3507(3) 0.84069(10) 0.0244(6) Uani 1 1 d . . . . .
H13G H 0.483563 1.346790 0.865360 0.029 Uiso 1 1 calc R . . . .
C14C C 0.48848(6) 1.4596(3) 0.82338(9) 0.0224(6) Uani 1 1 d . . . . .
H14C H 0.486108 1.530645 0.835953 0.027 Uiso 1 1 calc R . . . .
C15C C 0.49388(6) 1.4641(3) 0.78648(9) 0.0197(6) Uani 1 1 d . . . . .
C16C C 0.49691(6) 1.5748(3) 0.76739(9) 0.0229(6) Uani 1 1 d . . . . .
H16C H 0.494615 1.647686 0.778974 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1B S0AA 2.6914(7) . ?
Cd1B S1AA 2.6775(7) . ?
Cd1B S3AA 2.6547(7) . ?
Cd1B S4AA 2.7206(7) . ?
Cd1B N1B 2.374(2) . ?
Cd1B N2B 2.386(2) . ?
S0AA P1B 1.9944(10) . ?
S1AA P1B 1.9999(10) . ?
S3AA P2B 2.0035(10) . ?
S4AA P2B 1.9894(10) . ?
P1B O4AA 1.606(2) . ?
P1B C7B 1.793(3) . ?
P2B O5AA 1.603(2) . ?
P2B C14B 1.795(3) . ?
O2AA C10B 1.366(4) . ?
O2AA C13B 1.422(4) . ?
O3AA C17B 1.364(3) . ?
O3AA C20B 1.428(4) . ?
O4AA C1B 1.449(4) . ?
O5AA C4B 1.455(3) . ?
N1B C26B 1.361(3) . ?
N1B C31B 1.327(4) . ?
N2B C21B 1.333(4) . ?
N2B C25B 1.359(3) . ?
C1B C2B 1.496(4) . ?
C2B C3B 1.524(5) . ?
C4B C5B 1.493(4) . ?
C5B C6B 1.522(5) . ?
C7B C8B 1.389(4) . ?
C7B C12B 1.392(4) . ?
C8B C9B 1.386(4) . ?
C9B C10B 1.390(4) . ?
C10B C11B 1.387(4) . ?
C11B C12B 1.379(4) . ?
C14B C15B 1.393(4) . ?
C14B C19B 1.391(4) . ?
C15B C16B 1.381(4) . ?
C16B C17B 1.386(4) . ?
C17B C18B 1.392(4) . ?
C18B C19B 1.385(4) . ?
C21B C22B 1.399(4) . ?
C22B C23B 1.368(4) . ?
C23B C24B 1.407(4) . ?
C24B C25B 1.410(4) . ?
C24B C28B 1.431(4) . ?
C25B C26B 1.446(4) . ?
C26B C32B 1.408(4) . ?
C27B C28B 1.351(4) . ?
C27B C32B 1.436(4) . ?
C29B C30B 1.371(4) . ?
C29B C32B 1.408(4) . ?
C30B C31B 1.400(4) . ?
Cd1A S1A 2.7030(7) . ?
Cd1A S2A 2.6686(8) . ?
Cd1A S3A 2.6645(7) . ?
Cd1A S4A 2.6993(7) . ?
Cd1A N1A 2.386(2) . ?
Cd1A N2A 2.382(2) . ?
S1A P1A 1.9999(10) . ?
S2A P1A 1.9974(10) . ?
S3A P2A 1.9944(10) . ?
S4A P2A 1.9988(10) . ?
P1A O2A 1.596(2) . ?
P1A C4A 1.788(3) . ?
P2A O1A 1.604(2) . ?
P2A C11A 1.794(3) . ?
O1A C18A 1.455(4) . ?
O2A C1A 1.457(3) . ?
O3A C14A 1.367(4) . ?
O3A C17A 1.428(4) . ?
O4A C7A 1.366(4) . ?
O4A C10A 1.423(4) . ?
N1A C27A 1.351(4) . ?
N1A C32A 1.323(4) . ?
N2A C0AA 1.331(4) . ?
N2A C25A 1.350(4) . ?
C0AA C22A 1.402(4) . ?
C1A C2A 1.512(4) . ?
C2A C3A 1.515(5) . ?
C4A C5A 1.394(4) . ?
C4A C9A 1.393(4) . ?
C5A C6A 1.384(4) . ?
C6A C7A 1.387(4) . ?
C7A C8A 1.392(4) . ?
C8A C9A 1.380(4) . ?
C11A C12A 1.395(4) . ?
C11A C15A 1.395(4) . ?
C12A C13A 1.393(4) . ?
C13A C14A 1.385(5) . ?
C14A C16A 1.383(4) . ?
C15A C16A 1.380(4) . ?
C18A C20A 1.505(4) . ?
C20A C21A 1.529(4) . ?
C22A C23A 1.368(5) . ?
C23A C24A 1.401(5) . ?
C24A C25A 1.409(4) . ?
C24A C26A 1.433(4) . ?
C25A C27A 1.454(4) . ?
C26A C28A 1.348(5) . ?
C27A C29A 1.420(4) . ?
C28A C29A 1.430(5) . ?
C29A C30A 1.405(5) . ?
C30A C31A 1.362(5) . ?
C31A C32A 1.403(4) . ?
Cd1C S1C 2.7128(7) 2_656 ?
Cd1C S1C 2.7128(7) . ?
Cd1C S2C 2.6583(7) 2_656 ?
Cd1C S2C 2.6584(7) . ?
Cd1C N1AA 2.361(2) . ?
Cd1C N1AA 2.361(2) 2_656 ?
S1C P0AA 1.9893(10) . ?
S2C P0AA 1.9958(10) . ?
P0AA O1AA 1.600(2) . ?
P0AA C4C 1.797(3) . ?
O0AA C7C 1.361(4) . ?
O0AA C10C 1.427(4) . ?
O1AA C1C 1.449(4) . ?
N1AA C11C 1.359(4) . ?
N1AA C12C 1.323(4) . ?
C1C C2C 1.511(4) . ?
C2C C3C 1.511(5) . ?
C4C C5C 1.395(4) . ?
C4C C9C 1.392(4) . ?
C5C C6C 1.387(4) . ?
C6C C7C 1.384(4) . ?
C7C C8C 1.395(4) . ?
C8C C9C 1.381(4) . ?
C11C C11C 1.449(6) 2_656 ?
C11C C15C 1.409(4) . ?
C12C C13C 1.398(4) . ?
C13C C14C 1.367(4) . ?
C14C C15C 1.408(4) . ?
C15C C16C 1.430(4) . ?
C16C C16C 1.356(6) 2_656 ?

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
S0AA Cd1B S4AA 162.24(2) . . ?
S1AA Cd1B S0AA 76.15(2) . . ?
S1AA Cd1B S4AA 89.41(2) . . ?
S3AA Cd1B S0AA 96.24(2) . . ?
S3AA Cd1B S1AA 102.17(2) . . ?
S3AA Cd1B S4AA 76.48(2) . . ?
N1B Cd1B S0AA 95.22(6) . . ?
N1B Cd1B S1AA 95.58(6) . . ?
N1B Cd1B S3AA 160.73(6) . . ?
N1B Cd1B S4AA 96.45(6) . . ?
N1B Cd1B N2B 70.03(8) . . ?
N2B Cd1B S0AA 95.53(6) . . ?
N2B Cd1B S1AA 162.93(6) . . ?
N2B Cd1B S3AA 93.46(6) . . ?
N2B Cd1B S4AA 101.01(6) . . ?
P1B S0AA Cd1B 85.75(3) . . ?
P1B S1AA Cd1B 86.02(3) . . ?
P2B S3AA Cd1B 85.99(3) . . ?
P2B S4AA Cd1B 84.48(3) . . ?
S0AA P1B S1AA 111.98(4) . . ?
O4AA P1B S0AA 110.70(9) . . ?
O4AA P1B S1AA 111.08(9) . . ?
O4AA P1B C7B 99.92(13) . . ?
C7B P1B S0AA 112.22(10) . . ?
C7B P1B S1AA 110.37(10) . . ?
S4AA P2B S3AA 112.88(4) . . ?
O5AA P2B S3AA 110.24(9) . . ?
O5AA P2B S4AA 111.50(9) . . ?
O5AA P2B C14B 99.03(12) . . ?
C14B P2B S3AA 110.50(10) . . ?
C14B P2B S4AA 111.88(10) . . ?
C10B O2AA C13B 117.0(3) . . ?
C17B O3AA C20B 116.7(2) . . ?
C1B O4AA P1B 118.31(19) . . ?
C4B O5AA P2B 118.48(18) . . ?
C26B N1B Cd1B 116.69(18) . . ?
C31B N1B Cd1B 124.62(19) . . ?
C31B N1B C26B 118.6(2) . . ?
C21B N2B Cd1B 125.42(19) . . ?
C21B N2B C25B 117.9(2) . . ?
C25B N2B Cd1B 116.62(18) . . ?
O4AA C1B C2B 109.8(3) . . ?
C1B C2B C3B 110.7(3) . . ?
O5AA C4B C5B 110.1(3) . . ?
C4B C5B C6B 109.2(3) . . ?
C8B C7B P1B 119.5(2) . . ?
C8B C7B C12B 119.0(3) . . ?
C12B C7B P1B 121.2(2) . . ?
C9B C8B C7B 121.1(3) . . ?
C8B C9B C10B 119.1(3) . . ?
O2AA C10B C9B 124.1(3) . . ?
O2AA C10B C11B 115.8(3) . . ?
C11B C10B C9B 120.1(3) . . ?
C12B C11B C10B 120.3(3) . . ?
C11B C12B C7B 120.3(3) . . ?
C15B C14B P2B 121.4(2) . . ?
C19B C14B P2B 119.3(2) . . ?
C19B C14B C15B 119.2(3) . . ?
C16B C15B C14B 119.9(3) . . ?
C15B C16B C17B 120.6(3) . . ?
O3AA C17B C16B 116.2(3) . . ?
O3AA C17B C18B 123.9(3) . . ?
C16B C17B C18B 120.0(3) . . ?
C19B C18B C17B 119.3(3) . . ?
C18B C19B C14B 121.0(3) . . ?
N2B C21B C22B 123.2(3) . . ?
C23B C22B C21B 118.9(3) . . ?
C22B C23B C24B 119.8(3) . . ?
C23B C24B C25B 117.3(3) . . ?
C23B C24B C28B 122.9(3) . . ?
C25B C24B C28B 119.8(3) . . ?
N2B C25B C24B 122.7(3) . . ?
N2B C25B C26B 118.0(2) . . ?
C24B C25B C26B 119.3(2) . . ?
N1B C26B C25B 118.4(2) . . ?
N1B C26B C32B 122.2(3) . . ?
C32B C26B C25B 119.3(2) . . ?
C28B C27B C32B 121.1(3) . . ?
C27B C28B C24B 120.8(3) . . ?
C30B C29B C32B 119.7(3) . . ?
C29B C30B C31B 119.0(3) . . ?
N1B C31B C30B 122.9(3) . . ?
C26B C32B C27B 119.6(3) . . ?
C29B C32B C26B 117.6(3) . . ?
C29B C32B C27B 122.9(3) . . ?
S2A Cd1A S1A 76.31(2) . . ?
S2A Cd1A S4A 95.02(2) . . ?
S3A Cd1A S1A 91.48(2) . . ?
S3A Cd1A S2A 163.47(2) . . ?
S3A Cd1A S4A 76.33(2) . . ?
S4A Cd1A S1A 101.66(2) . . ?
N1A Cd1A S1A 92.91(6) . . ?
N1A Cd1A S2A 96.17(6) . . ?
N1A Cd1A S3A 95.53(6) . . ?
N1A Cd1A S4A 163.38(6) . . ?
N2A Cd1A S1A 160.99(6) . . ?
N2A Cd1A S2A 96.47(6) . . ?
N2A Cd1A S3A 98.46(6) . . ?
N2A Cd1A S4A 96.43(6) . . ?
N2A Cd1A N1A 70.13(8) . . ?
P1A S1A Cd1A 85.18(3) . . ?
P1A S2A Cd1A 86.16(3) . . ?
P2A S3A Cd1A 85.82(3) . . ?
P2A S4A Cd1A 84.80(3) . . ?
S2A P1A S1A 112.25(5) . . ?
O2A P1A S1A 111.31(8) . . ?
O2A P1A S2A 111.41(9) . . ?
O2A P1A C4A 99.25(12) . . ?
C4A P1A S1A 110.13(10) . . ?
C4A P1A S2A 111.82(10) . . ?
S3A P2A S4A 112.21(4) . . ?
O1A P2A S3A 112.06(9) . . ?
O1A P2A S4A 111.16(9) . . ?
O1A P2A C11A 99.07(12) . . ?
C11A P2A S3A 109.93(10) . . ?
C11A P2A S4A 111.71(9) . . ?
C18A O1A P2A 123.56(19) . . ?
C1A O2A P1A 120.91(18) . . ?
C14A O3A C17A 116.7(3) . . ?
C7A O4A C10A 116.8(3) . . ?
C27A N1A Cd1A 116.36(19) . . ?
C32A N1A Cd1A 124.7(2) . . ?
C32A N1A C27A 118.9(3) . . ?
C0AA N2A Cd1A 124.91(19) . . ?
C0AA N2A C25A 118.4(3) . . ?
C25A N2A Cd1A 116.70(19) . . ?
N2A C0AA C22A 122.7(3) . . ?
O2A C1A C2A 107.6(2) . . ?
C1A C2A C3A 112.7(3) . . ?
C5A C4A P1A 119.2(2) . . ?
C9A C4A P1A 121.9(2) . . ?
C9A C4A C5A 118.6(3) . . ?
C6A C5A C4A 121.5(3) . . ?
C5A C6A C7A 119.1(3) . . ?
O4A C7A C6A 124.4(3) . . ?
O4A C7A C8A 115.7(3) . . ?
C6A C7A C8A 119.9(3) . . ?
C9A C8A C7A 120.6(3) . . ?
C8A C9A C4A 120.3(3) . . ?
C12A C11A P2A 119.8(2) . . ?
C12A C11A C15A 118.8(3) . . ?
C15A C11A P2A 121.4(2) . . ?
C13A C12A C11A 120.8(3) . . ?
C14A C13A C12A 119.3(3) . . ?
O3A C14A C13A 124.3(3) . . ?
O3A C14A C16A 115.4(3) . . ?
C16A C14A C13A 120.3(3) . . ?
C16A C15A C11A 120.5(3) . . ?
C15A C16A C14A 120.3(3) . . ?
O1A C18A C20A 113.3(2) . . ?
C18A C20A C21A 110.3(3) . . ?
C23A C22A C0AA 119.1(3) . . ?
C22A C23A C24A 119.7(3) . . ?
C23A C24A C25A 117.5(3) . . ?
C23A C24A C26A 122.5(3) . . ?
C25A C24A C26A 120.0(3) . . ?
N2A C25A C24A 122.7(3) . . ?
N2A C25A C27A 118.3(3) . . ?
C24A C25A C27A 119.1(3) . . ?
C28A C26A C24A 121.0(3) . . ?
N1A C27A C25A 118.6(3) . . ?
N1A C27A C29A 122.5(3) . . ?
C29A C27A C25A 119.0(3) . . ?
C26A C28A C29A 121.1(3) . . ?
C27A C29A C28A 119.8(3) . . ?
C30A C29A C27A 116.6(3) . . ?
C30A C29A C28A 123.6(3) . . ?
C31A C30A C29A 120.4(3) . . ?
C30A C31A C32A 119.0(3) . . ?
N1A C32A C31A 122.6(3) . . ?
S1C Cd1C S1C 167.60(3) 2_656 . ?
S2C Cd1C S1C 94.62(2) 2_656 . ?
S2C Cd1C S1C 94.62(2) . 2_656 ?
S2C Cd1C S1C 77.23(2) . . ?
S2C Cd1C S1C 77.22(2) 2_656 2_656 ?
S2C Cd1C S2C 98.83(3) 2_656 . ?
N1AA Cd1C S1C 101.04(6) 2_656 2_656 ?
N1AA Cd1C S1C 101.04(6) . . ?
N1AA Cd1C S1C 89.11(6) 2_656 . ?
N1AA Cd1C S1C 89.11(6) . 2_656 ?
N1AA Cd1C S2C 166.03(6) . . ?
N1AA Cd1C S2C 95.13(6) . 2_656 ?
N1AA Cd1C S2C 95.13(6) 2_656 . ?
N1AA Cd1C S2C 166.03(6) 2_656 2_656 ?
N1AA Cd1C N1AA 70.93(12) 2_656 . ?
P0AA S1C Cd1C 83.37(3) . . ?
P0AA S2C Cd1C 84.70(3) . . ?
S1C P0AA S2C 114.53(5) . . ?
O1AA P0AA S1C 112.43(9) . . ?
O1AA P0AA S2C 104.09(9) . . ?
O1AA P0AA C4C 105.82(13) . . ?
C4C P0AA S1C 109.53(10) . . ?
C4C P0AA S2C 110.00(10) . . ?
C7C O0AA C10C 116.9(3) . . ?
C1C O1AA P0AA 122.59(19) . . ?
C11C N1AA Cd1C 116.20(18) . . ?
C12C N1AA Cd1C 125.37(19) . . ?
C12C N1AA C11C 118.4(2) . . ?
O1AA C1C C2C 107.9(3) . . ?
C3C C2C C1C 113.0(3) . . ?
C5C C4C P0AA 119.2(2) . . ?
C9C C4C P0AA 122.2(2) . . ?
C9C C4C C5C 118.3(3) . . ?
C6C C5C C4C 121.3(3) . . ?
C7C C6C C5C 119.6(3) . . ?
O0AA C7C C6C 124.8(3) . . ?
O0AA C7C C8C 115.4(3) . . ?
C6C C7C C8C 119.7(3) . . ?
C9C C8C C7C 120.2(3) . . ?
C8C C9C C4C 120.9(3) . . ?
N1AA C11C C11C 118.33(15) . 2_656 ?
N1AA C11C C15C 122.4(3) . . ?
C15C C11C C11C 119.23(17) . 2_656 ?
N1AA C12C C13C 123.1(3) . . ?
C14C C13C C12C 118.9(3) . . ?
C13C C14C C15C 119.9(3) . . ?
C11C C15C C16C 119.9(3) . . ?
C14C C15C C11C 117.2(3) . . ?
C14C C15C C16C 122.9(3) . . ?
C16C C16C C15C 120.90(17) 2_656 . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2008851'
loop_
_audit_author_name
_audit_author_address
'TUNDE YUSUF'
;University of KwaZuluNatal
South Africa
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_audit_creation_date             2020-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C31.72 H35.16 N2 O4 P2 S4 Zn'
_chemical_formula_sum            'C31.72 H35.16 N2 O4 P2 S4 Zn'
_chemical_formula_weight         764.05
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 0.215599998832
'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 0.0030380000826
'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'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'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 0.250800013542
'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 -11.5290002823
'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'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'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 0.866900026798
'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                   10.02980(10)
_cell_length_b                   12.6887(2)
_cell_length_c                   14.1918(2)
_cell_angle_alpha                87.0380(10)
_cell_angle_beta                 78.8780(10)
_cell_angle_gamma                73.5350(10)
_cell_volume                     1699.52(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.23
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0322 before and 0.0222 after correction.
The Ratio of minimum to maximum transmission is 0.9218.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4929
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             793.2321
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.191
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20706
_diffrn_reflns_theta_full        27.4048
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.67
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.9751
_diffrn_measured_fraction_theta_max 0.9751
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7002
_reflns_number_total             7546
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.6838
_refine_diff_density_min         -0.5950
_refine_diff_density_rms         0.0661
_refine_ls_d_res_high            0.7721
_refine_ls_d_res_low             12.1683
_refine_ls_goodness_of_fit_ref   1.0372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    65
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7546
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.0371
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+1.6576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0785
_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
 S4, P1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Sof(C0aa)=Sof(H0aa)=Sof(H0ab)=Sof(H0ac)=FVAR(1)
 Fixed Sof: C4AA(0.5) H4AA(0.5) C1AA(0.5) H1AA(0.5) C3AA(0.5) H3AA(0.5)
 O10(0.5) C2AA(0.5) H2AA(0.5) O13(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C11(H11a,H11b), C12(H12a,H12b)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C15(H15), C16(H16), C18(H18), C19(H19), C23(H23), C24(H24),
 C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C4AA(H4AA),
 C1AA(H1AA), C3AA(H3AA), C2AA(H2AA)
4.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C20(H20a,H20b,H20c), C5AA(H5Aa,H5Ab,H5Ac), C0aa(H0aa,
 H0ab,H0ac)
;
_atom_sites_solution_primary     iterative
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
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Zn1 Zn 0.37750(2) 0.438525(16) 0.257105(14) 0.01835(6) Uani 1.000000 . U .
S2 S 0.43638(5) 0.25194(4) 0.29135(3) 0.02438(10) Uani 1.000000 . U .
S3 S 0.27912(5) 0.49809(3) 0.12324(3) 0.01919(9) Uani 1.000000 . U .
S4 S 0.09604(6) 0.38916(4) 0.36478(4) 0.03373(12) Uani 1.000000 . U .
S5 S 0.05762(5) 0.71080(4) 0.26245(3) 0.02481(10) Uani 1.000000 . U .
P1 P 0.23340(6) 0.24588(4) 0.33369(4) 0.02744(11) Uani 1.000000 . U .
P2 P 0.21067(5) 0.66120(4) 0.15381(3) 0.01724(9) Uani 1.000000 . U .
O3 O 0.1979(2) 0.17950(15) 0.25324(11) 0.0435(4) Uani 1.000000 . U .
O5 O 0.16957(14) 0.70790(11) 0.05227(9) 0.0234(3) Uani 1.000000 . U .
O6 O 0.71138(15) 0.81997(12) 0.16805(10) 0.0285(3) Uani 1.000000 . U .
N1 N 0.58331(15) 0.46122(11) 0.22373(10) 0.0176(3) Uani 1.000000 . U .
N2 N 0.36584(15) 0.53858(11) 0.36986(10) 0.0168(3) Uani 1.000000 . U .
C1 C 0.2003(3) 0.2195(2) 0.15614(17) 0.0450(6) Uani 1.000000 . U .
H1a H 0.1070(3) 0.2697(2) 0.14955(17) 0.0540(7) Uiso 1.000000 R . .
H1b H 0.2729(3) 0.2596(2) 0.13807(17) 0.0540(7) Uiso 1.000000 R . .
C2 C 0.2354(4) 0.1193(3) 0.0932(2) 0.0640(9) Uani 1.000000 . U .
C4 C 0.2288(2) 0.14591(16) 0.42812(14) 0.0307(4) Uani 1.000000 . U .
C7 C 0.2084(3) -0.01735(17) 0.56458(17) 0.0420(6) Uani 1.000000 . U .
C8 C 0.1000(2) 0.07560(18) 0.56668(14) 0.0298(4) Uani 1.000000 . U .
H8 H 0.0165(2) 0.08463(18) 0.61404(14) 0.0358(5) Uiso 1.000000 R . .
C9 C 0.1114(2) 0.15799(19) 0.49911(16) 0.0330(4) Uani 1.000000 . U .
H9 H 0.0362(2) 0.22384(19) 0.50233(16) 0.0397(5) Uiso 1.000000 R . .
C11 C 0.0906(3) 0.82273(19) 0.04671(16) 0.0411(6) Uani 1.000000 . U .
H11a H -0.0119(3) 0.83168(19) 0.06874(16) 0.0493(7) Uiso 1.000000 R . .
H11b H 0.1213(3) 0.86825(19) 0.08815(16) 0.0493(7) Uiso 1.000000 R . .
C12 C 0.1185(3) 0.8577(2) -0.05527(19) 0.0514(7) Uani 1.000000 . U .
H12a H 0.1036(3) 0.8033(2) -0.09670(19) 0.0617(8) Uiso 1.000000 R . .
H12b H 0.0493(3) 0.9291(2) -0.06341(19) 0.0617(8) Uiso 1.000000 R . .
C13 C 0.2654(4) 0.8691(3) -0.0882(3) 0.0680(9) Uani 1.000000 . U .
H13a H 0.2814(11) 0.882(2) -0.1576(4) 0.1021(13) Uiso 1.000000 GR . .
H13b H 0.2761(10) 0.9310(14) -0.0547(14) 0.1021(13) Uiso 1.000000 GR . .
H13c H 0.3347(4) 0.8013(9) -0.0739(17) 0.1021(13) Uiso 1.000000 GR . .
C14 C 0.36077(18) 0.71007(14) 0.16159(12) 0.0178(3) Uani 1.000000 . U .
C15 C 0.48423(19) 0.67901(14) 0.09166(12) 0.0199(3) Uani 1.000000 . U .
H15 H 0.48892(19) 0.63148(14) 0.04081(12) 0.0239(4) Uiso 1.000000 R . .
C16 C 0.59909(19) 0.71684(15) 0.09595(13) 0.0221(4) Uani 1.000000 . U .
H16 H 0.68236(19) 0.69526(15) 0.04823(13) 0.0265(4) Uiso 1.000000 R . .
C17 C 0.5929(2) 0.78683(15) 0.17046(13) 0.0222(4) Uani 1.000000 . U .
C18 C 0.4721(2) 0.81716(15) 0.24090(13) 0.0251(4) Uani 1.000000 . U .
H18 H 0.4680(2) 0.86385(15) 0.29221(13) 0.0301(5) Uiso 1.000000 R . .
C19 C 0.3566(2) 0.77866(15) 0.23582(13) 0.0224(4) Uani 1.000000 . U .
H19 H 0.2737(2) 0.79968(15) 0.28393(13) 0.0269(4) Uiso 1.000000 R . .
C20 C 0.7101(2) 0.89028(17) 0.24389(16) 0.0314(4) Uani 1.000000 . U .
H20a H 0.8026(6) 0.9046(11) 0.2364(7) 0.0471(6) Uiso 1.000000 GR . .
H20b H 0.6368(12) 0.9599(5) 0.2415(7) 0.0471(6) Uiso 1.000000 GR . .
H20c H 0.6900(17) 0.8546(6) 0.30582(17) 0.0471(6) Uiso 1.000000 GR . .
C21 C 0.60541(18) 0.52299(13) 0.29142(12) 0.0161(3) Uani 1.000000 . U .
C22 C 0.48904(18) 0.56410(13) 0.36934(11) 0.0157(3) Uani 1.000000 . U .
C23 C 0.25722(18) 0.57722(14) 0.44059(12) 0.0197(3) Uani 1.000000 . U .
H23 H 0.17121(18) 0.55945(14) 0.44115(12) 0.0236(4) Uiso 1.000000 R . .
C24 C 0.26467(19) 0.64329(14) 0.51452(12) 0.0206(3) Uani 1.000000 . U .
H24 H 0.18470(19) 0.66995(14) 0.56389(12) 0.0248(4) Uiso 1.000000 R . .
C25 C 0.38828(19) 0.66906(14) 0.51493(12) 0.0196(3) Uani 1.000000 . U .
H25 H 0.39489(19) 0.71333(14) 0.56486(12) 0.0236(4) Uiso 1.000000 R . .
C26 C 0.50532(18) 0.62953(13) 0.44090(12) 0.0173(3) Uani 1.000000 . U .
C27 C 0.63916(19) 0.65212(14) 0.43564(12) 0.0203(3) Uani 1.000000 . U .
H27 H 0.65103(19) 0.69538(14) 0.48441(12) 0.0244(4) Uiso 1.000000 R . .
C28 C 0.74874(19) 0.61291(15) 0.36246(13) 0.0210(3) Uani 1.000000 . U .
H28 H 0.83629(19) 0.62862(15) 0.36091(13) 0.0251(4) Uiso 1.000000 R . .
C29 C 0.73408(18) 0.54801(14) 0.28733(12) 0.0182(3) Uani 1.000000 . U .
C30 C 0.84283(19) 0.50793(15) 0.20798(13) 0.0218(3) Uani 1.000000 . U .
H30 H 0.93206(19) 0.52214(15) 0.20245(13) 0.0262(4) Uiso 1.000000 R . .
C31 C 0.8177(2) 0.44800(15) 0.13877(13) 0.0236(4) Uani 1.000000 . U .
H31 H 0.8890(2) 0.42175(15) 0.08407(13) 0.0284(4) Uiso 1.000000 R . .
C32 C 0.6871(2) 0.42581(15) 0.14913(13) 0.0216(3) Uani 1.000000 . U .
H32 H 0.6718(2) 0.38370(15) 0.10090(13) 0.0259(4) Uiso 1.000000 R . .
C4AA C 0.3513(7) -0.0220(5) 0.5123(5) 0.0369(13) Uani 0.500000 . U 2
H4AA H 0.4324(7) -0.0760(5) 0.5263(5) 0.0443(16) Uiso 0.500000 R . 2
C1AA C 0.3621(7) 0.0555(6) 0.4420(5) 0.0337(13) Uani 0.500000 . U 2
H1AA H 0.4510(7) 0.0531(6) 0.4026(5) 0.0404(16) Uiso 0.500000 R . 2
C3AA C 0.3040(9) -0.0350(5) 0.4786(5) 0.058(2) Uani 0.500000 . U 1
H3AA H 0.3649(9) -0.1068(5) 0.4637(5) 0.070(3) Uiso 0.500000 R . 1
O10 O 0.2240(9) -0.0998(8) 0.6384(5) 0.0305(12) Uani 0.500000 . U 1
C2AA C 0.3133(8) 0.0494(6) 0.4136(5) 0.0505(19) Uani 0.500000 . U 1
H2AA H 0.3841(8) 0.0350(6) 0.3571(5) 0.061(2) Uiso 0.500000 R . 1
O13 O 0.1913(9) -0.1051(7) 0.6161(6) 0.0421(16) Uani 0.500000 . U 2
C5AA C 0.0828(3) -0.0998(2) 0.69206(16) 0.0391(5) Uani 1.000000 . U .
H5Aa H 0.0167(5) -0.0886(15) 0.6475(2) 0.0587(8) Uiso 1.000000 GR . 1
H5Ab H 0.0883(5) -0.1705(6) 0.7247(11) 0.0587(8) Uiso 1.000000 GR . 1
H5Ac H 0.0495(9) -0.0404(10) 0.7397(9) 0.0587(8) Uiso 1.000000 GR . 1
C0aa C 0.3839(6) 0.0532(4) 0.0911(4) 0.085(2) Uani 0.720(10) . U .
H2a H 0.1707(4) 0.0739(3) 0.1183(2) 0.0768(10) Uiso 1.000000 R . .
H2b H 0.2218(4) 0.1424(3) 0.0272(2) 0.0768(10) Uiso 1.000000 R . .
H0aa H 0.4061(16) -0.010(2) 0.049(3) 0.128(4) Uiso 0.720(10) GR . .
H0ab H 0.4477(7) 0.0986(11) 0.067(3) 0.128(4) Uiso 0.720(10) GR . .
H0ac H 0.3961(13) 0.028(3) 0.1561(7) 0.128(4) Uiso 0.720(10) GR . .


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
Zn1 S2 2.3215(5) . ?
Zn1 S3 2.3034(4) . ?
Zn1 N1 2.1247(15) . ?
Zn1 N2 2.0590(14) . ?
S2 P1 2.0307(7) . ?
S3 P2 2.0287(6) . ?
S4 P1 1.9562(8) . ?
S5 P2 1.9414(6) . ?
P1 O3 1.6018(15) . ?
P1 C4 1.800(2) . ?
P2 O5 1.6125(13) . ?
P2 C14 1.8065(18) . ?
O3 C1 1.442(3) . ?
O5 C11 1.454(2) . ?
O6 C17 1.362(2) . ?
O6 C20 1.429(2) . ?
N1 C21 1.358(2) . ?
N1 C32 1.329(2) . ?
N2 C22 1.362(2) . ?
N2 C23 1.327(2) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.511(4) . ?
C2 C0aa 1.484(6) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C4 C9 1.372(3) . ?
C4 C1AA 1.533(7) . ?
C4 C2AA 1.277(7) . ?
C7 C8 1.356(3) . ?
C7 C4AA 1.468(7) . ?
C7 C3AA 1.383(7) . ?
C7 O10 1.440(9) . ?
C7 O13 1.334(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(3) . ?
C9 H9 0.9500 . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C11 C12 1.489(3) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C12 C13 1.503(5) . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 C15 1.401(2) . ?
C14 C19 1.388(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(3) . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 H19 0.9500 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 C22 1.440(2) . ?
C21 C29 1.404(2) . ?
C22 C26 1.405(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.407(2) . ?
C26 C27 1.438(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.355(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.434(2) . ?
C29 C30 1.410(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(3) . ?
C32 H32 0.9500 . ?
C4AA H4AA 0.9500 . ?
C4AA C1AA 1.375(9) . ?
C1AA H1AA 0.9500 . ?
C3AA H3AA 0.9500 . ?
C3AA C2AA 1.389(9) . ?
O10 C5AA 1.473(9) . ?
C2AA H2AA 0.9500 . ?
O13 C5AA 1.365(10) . ?
C5AA H5Aa 0.9800 . ?
C5AA H5Ab 0.9800 . ?
C5AA H5Ac 0.9800 . ?
C0aa H0aa 0.9800 . ?
C0aa H0ab 0.9800 . ?
C0aa H0ac 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Zn1 S2 118.655(17) . . ?
N1 Zn1 S2 99.63(4) . . ?
N1 Zn1 S3 105.05(4) . . ?
N2 Zn1 S2 114.71(4) . . ?
N2 Zn1 S3 124.25(4) . . ?
N2 Zn1 N1 80.26(6) . . ?
P1 S2 Zn1 95.20(2) . . ?
P2 S3 Zn1 98.30(2) . . ?
S4 P1 S2 114.27(3) . . ?
O3 P1 S2 107.59(7) . . ?
O3 P1 S4 113.56(8) . . ?
C4 P1 S2 108.37(8) . . ?
C4 P1 S4 114.20(7) . . ?
C4 P1 O3 97.41(9) . . ?
S5 P2 S3 118.00(3) . . ?
O5 P2 S3 99.55(5) . . ?
O5 P2 S5 113.39(5) . . ?
C14 P2 S3 109.06(6) . . ?
C14 P2 S5 111.47(6) . . ?
C14 P2 O5 103.94(7) . . ?
C1 O3 P1 121.30(14) . . ?
C11 O5 P2 118.42(12) . . ?
C20 O6 C17 117.22(16) . . ?
C21 N1 Zn1 111.60(11) . . ?
C32 N1 Zn1 130.19(12) . . ?
C32 N1 C21 118.21(15) . . ?
C22 N2 Zn1 113.02(11) . . ?
C23 N2 Zn1 128.35(12) . . ?
C23 N2 C22 118.62(14) . . ?
H1a C1 O3 110.50(14) . . ?
H1b C1 O3 110.50(12) . . ?
H1b C1 H1a 108.7 . . ?
C2 C1 O3 106.1(2) . . ?
C2 C1 H1a 110.50(17) . . ?
C2 C1 H1b 110.50(17) . . ?
C0aa C2 C1 110.3(3) . . ?
H2a C2 C1 109.60(17) . . ?
H2a C2 C0aa 109.6(3) . . ?
H2b C2 C1 109.60(15) . . ?
H2b C2 C0aa 109.6(3) . . ?
H2b C2 H2a 108.1 . . ?
C9 C4 P1 120.74(17) . . ?
O10 C7 C3AA 119.4(5) . . ?
O13 C7 C4AA 117.5(5) . . ?
H8 C8 C7 120.08(12) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.08(13) . . ?
C8 C9 C4 121.4(2) . . ?
H9 C9 C4 119.30(13) . . ?
H9 C9 C8 119.30(13) . . ?
H11a C11 O5 110.15(13) . . ?
H11b C11 O5 110.15(12) . . ?
H11b C11 H11a 108.5 . . ?
C12 C11 O5 107.77(18) . . ?
C12 C11 H11a 110.15(16) . . ?
C12 C11 H11b 110.15(16) . . ?
H12a C12 C11 108.87(16) . . ?
H12b C12 C11 108.87(13) . . ?
H12b C12 H12a 107.7 . . ?
C13 C12 C11 113.5(3) . . ?
C13 C12 H12a 108.87(18) . . ?
C13 C12 H12b 108.87(16) . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
C15 C14 P2 119.96(13) . . ?
C19 C14 P2 121.26(13) . . ?
C19 C14 C15 118.78(16) . . ?
H15 C15 C14 119.69(10) . . ?
C16 C15 C14 120.62(16) . . ?
C16 C15 H15 119.69(11) . . ?
H16 C16 C15 119.99(11) . . ?
C17 C16 C15 120.02(17) . . ?
C17 C16 H16 119.99(11) . . ?
C16 C17 O6 115.53(17) . . ?
C18 C17 O6 124.46(17) . . ?
C18 C17 C16 120.01(17) . . ?
H18 C18 C17 120.24(11) . . ?
C19 C18 C17 119.51(17) . . ?
C19 C18 H18 120.24(11) . . ?
C18 C19 C14 121.05(17) . . ?
H19 C19 C14 119.48(11) . . ?
H19 C19 C18 119.48(11) . . ?
H20a C20 O6 109.5 . . ?
H20b C20 O6 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 O6 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C22 C21 N1 116.98(15) . . ?
C29 C21 N1 122.90(16) . . ?
C29 C21 C22 120.11(15) . . ?
C21 C22 N2 118.06(14) . . ?
C26 C22 N2 122.46(15) . . ?
C26 C22 C21 119.48(15) . . ?
H23 C23 N2 118.77(10) . . ?
C24 C23 N2 122.46(16) . . ?
C24 C23 H23 118.77(10) . . ?
H24 C24 C23 120.29(10) . . ?
C25 C24 C23 119.41(16) . . ?
C25 C24 H24 120.29(10) . . ?
H25 C25 C24 120.23(10) . . ?
C26 C25 C24 119.54(16) . . ?
C26 C25 H25 120.23(10) . . ?
C25 C26 C22 117.51(16) . . ?
C27 C26 C22 119.11(16) . . ?
C27 C26 C25 123.37(15) . . ?
H27 C27 C26 119.36(10) . . ?
C28 C27 C26 121.29(16) . . ?
C28 C27 H27 119.36(10) . . ?
H28 C28 C27 119.61(10) . . ?
C29 C28 C27 120.78(16) . . ?
C29 C28 H28 119.61(10) . . ?
C28 C29 C21 119.21(16) . . ?
C30 C29 C21 117.51(16) . . ?
C30 C29 C28 123.28(16) . . ?
H30 C30 C29 120.53(10) . . ?
C31 C30 C29 118.95(17) . . ?
C31 C30 H30 120.53(11) . . ?
H31 C31 C30 120.12(11) . . ?
C32 C31 C30 119.76(17) . . ?
C32 C31 H31 120.12(10) . . ?
C31 C32 N1 122.64(16) . . ?
H32 C32 N1 118.68(10) . . ?
H32 C32 C31 118.68(10) . . ?
C1AA C4AA H4AA 121.6(4) . . ?
H1AA C1AA C4AA 120.4(4) . . ?
C2AA C3AA H3AA 119.1(4) . . ?
C5AA O10 C7 109.0(5) . . ?
H2AA C2AA C3AA 119.3(4) . . ?
C5AA O13 C7 123.0(7) . . ?
H5Aa C5AA O10 109.5 . . ?
H5Ab C5AA O10 109.5 . . ?
H5Ab C5AA H5Aa 109.5 . . ?
H5Ac C5AA O10 109.5 . . ?
H5Ac C5AA H5Aa 109.5 . . ?
H5Ac C5AA H5Ab 109.5 . . ?
H0aa C0aa C2 109.5 . . ?
H0ab C0aa C2 109.5 . . ?
H0ab C0aa H0aa 109.5 . . ?
H0ac C0aa C2 109.5 . . ?
H0ac C0aa H0aa 109.5 . . ?
H0ac C0aa H0ab 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
S4 P1 0.0010 0.0423 -0.0018
