# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_platon
_database_code_depnum_ccdc_archive 'CCDC 1539773'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H64 Cd N14 O14 S4'
_chemical_formula_sum            'C66 H68 Cd N14 O16 S4'
_chemical_formula_weight         1553.98

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3999(3)
_cell_length_b                   11.8133(3)
_cell_length_c                   13.5392(4)
_cell_angle_alpha                102.5170(10)
_cell_angle_beta                 99.5130(10)
_cell_angle_gamma                106.8440(10)
_cell_volume                     1652.09(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5948
_cell_measurement_theta_min      2.242
_cell_measurement_theta_max      28.384

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             782.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.535
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2 CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27679
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.589
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8153
_reflns_number_gt                5948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1025P)²+1.0243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8153
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1726
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.0000 0.04054(14) Uani 1 2 d S . P . .
S1 S 0.16753(9) 1.00474(8) 0.40230(7) 0.0405(2) Uani 1 1 d . . . . .
S2 S 0.34982(10) 0.73198(9) -0.02340(6) 0.0461(2) Uani 1 1 d . . . . .
O1 O 0.1477(3) 1.1021(3) 0.3601(3) 0.0690(9) Uani 1 1 d . . . . .
O2 O 0.0514(3) 0.9049(3) 0.3877(2) 0.0554(7) Uani 1 1 d . . . . .
O3 O 0.2429(3) 1.0475(3) 0.5082(2) 0.0620(8) Uani 1 1 d . . . . .
O4 O 0.4016(4) 0.6518(3) 0.0243(2) 0.0702(9) Uani 1 1 d . . . . .
O5 O 0.4456(3) 0.8480(3) -0.0164(2) 0.0572(7) Uani 1 1 d . . . . .
O6 O 0.2729(3) 0.6706(3) -0.1282(2) 0.0575(7) Uani 1 1 d . . . . .
O7 O 0.3539(3) 0.3546(3) 0.0590(2) 0.0602(7) Uani 1 1 d . . . . .
N1 N 0.8135(3) 0.0796(3) 0.2788(2) 0.0425(7) Uani 1 1 d . . . . .
N2 N 0.6817(3) -0.0079(3) 0.1297(3) 0.0537(8) Uani 1 1 d . . . . .
H67 H 0.6262 -0.0218 0.0679 0.064 Uiso 1 1 d R U . . .
N3 N 0.6069(3) 0.5906(3) 0.1659(2) 0.0453(7) Uani 1 1 d . . . . .
N4 N 0.6447(5) 0.6866(4) 0.3337(3) 0.0751(12) Uani 1 1 d . . . . .
H58 H 0.6192 0.7273 0.3955 0.090 Uiso 1 1 d R U . . .
N8 N 0.7432(3) 0.6493(3) 0.3171(2) 0.0477(8) Uani 1 1 d . . . . .
N12 N 0.7257(4) -0.0959(4) 0.1583(4) 0.0789(12) Uani 1 1 d . . . . .
H29 H 0.6960 -0.1737 0.1109 0.095 Uiso 1 1 d R U . . .
C1 C 0.2949(3) 0.8379(3) 0.1623(2) 0.0358(7) Uani 1 1 d . . . . .
C2 C 0.4235(3) 0.8682(3) 0.2153(3) 0.0382(7) Uani 1 1 d . . . . .
H2 H 0.4791 0.8448 0.1790 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3848(3) 0.9695(3) 0.3731(3) 0.0390(7) Uani 1 1 d . . . . .
H3 H 0.4158 1.0142 0.4430 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4660(3) 0.9309(3) 0.3181(3) 0.0413(8) Uani 1 1 d . . . . .
H4 H 0.5497 0.9481 0.3520 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2599(3) 0.9429(3) 0.3259(3) 0.0350(7) Uani 1 1 d . . . . .
C6 C 0.2109(3) 0.8737(3) 0.2184(3) 0.0379(7) Uani 1 1 d . . . . .
C7 C 0.0813(4) 0.8392(4) 0.1659(3) 0.0543(10) Uani 1 1 d . . . . .
H7 H 0.0254 0.8626 0.2017 0.065 Uiso 1 1 calc R U . . .
C8 C 0.0389(4) 0.7727(5) 0.0642(4) 0.0697(14) Uani 1 1 d . . . . .
H8 H -0.0465 0.7485 0.0319 0.084 Uiso 1 1 calc R U . . .
C9 C 0.1219(4) 0.7396(4) 0.0065(3) 0.0633(12) Uani 1 1 d . . . . .
H9 H 0.0918 0.6964 -0.0638 0.076 Uiso 1 1 calc R U . . .
C10 C 0.2468(4) 0.7711(3) 0.0542(3) 0.0447(8) Uani 1 1 d . . . . .
C21 C 0.7946(4) 0.3334(3) 0.4295(3) 0.0509(10) Uani 1 1 d . . . . .
C22 C 0.8833(4) 0.2978(3) 0.3822(3) 0.0507(10) Uani 1 1 d . . . . .
C23 C 0.9615(4) 0.3769(4) 0.3377(3) 0.0528(10) Uani 1 1 d . . . . .
C24 C 0.9520(4) 0.4988(4) 0.3437(3) 0.0555(11) Uani 1 1 d . . . . .
C25 C 0.8656(4) 0.5353(3) 0.3931(3) 0.0509(10) Uani 1 1 d . . . . .
C26 C 0.7858(4) 0.4545(4) 0.4361(3) 0.0536(10) Uani 1 1 d . . . . .
C27 C 0.8937(4) 0.1723(4) 0.3767(3) 0.0535(10) Uani 1 1 d . . . . .
H27A H 0.9831 0.1763 0.3821 0.064 Uiso 1 1 d R U . . .
H27B H 0.8706 0.1468 0.4364 0.064 Uiso 1 1 d R U . . .
C28 C 0.8082(4) -0.0410(4) 0.2515(3) 0.0522(9) Uani 1 1 d . . . . .
H28 H 0.8533 -0.0777 0.2903 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7357(4) 0.0972(4) 0.2036(3) 0.0479(9) Uani 1 1 d . . . . .
H30 H 0.7218 0.1709 0.2033 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5597(5) 0.6490(4) 0.2401(3) 0.0539(10) Uani 1 1 d . . . . .
H31 H 0.4821 0.6611 0.2283 0.065 Uiso 1 1 calc R U . . .
C32 C 0.7163(4) 0.5906(3) 0.2150(3) 0.0479(9) Uani 1 1 d . . . . .
H32 H 0.7683 0.5547 0.1834 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6951(5) 0.4880(4) 0.4869(3) 0.0640(12) Uani 1 1 d . . . . .
H34 H 0.6887 0.5657 0.4917 0.077 Uiso 1 1 calc R U . . .
C36 C 0.6258(6) 0.2916(5) 0.5189(4) 0.0726(13) Uani 1 1 d . . . . .
H36 H 0.5715 0.2375 0.5455 0.087 Uiso 1 1 calc R U . . .
C37 C 0.7098(5) 0.2553(4) 0.4724(3) 0.0606(11) Uani 1 1 d . . . . .
H37 H 0.7125 0.1766 0.4683 0.073 Uiso 1 1 calc R U . . .
C38 C 0.8522(4) 0.6601(3) 0.3982(3) 0.0584(11) Uani 1 1 d . . . . .
H38A H 0.9336 0.7192 0.3957 0.070 Uiso 1 1 d R U . . .
H38B H 0.8429 0.6967 0.4707 0.070 Uiso 1 1 d R U . . .
C39 C 0.6193(6) 0.4113(5) 0.5277(4) 0.0743(14) Uani 1 1 d . . . . .
H39 H 0.5627 0.4364 0.5616 0.089 Uiso 1 1 calc R U . . .
N10 N 0.3509(4) 0.2344(4) 0.1695(3) 0.0617(9) Uani 1 1 d . . . . .
C42 C 0.4024(5) 0.3276(4) 0.1350(3) 0.0567(10) Uani 1 1 d . . . . .
H42 H 0.4838 0.3788 0.1716 0.068 Uiso 1 1 calc R U . . .
C45 C 0.4207(6) 0.2118(7) 0.2585(5) 0.105(2) Uani 1 1 d . . . . .
H45A H 0.4281 0.1316 0.2382 0.158 Uiso 1 1 calc R U . . .
H45B H 0.3768 0.2157 0.3132 0.158 Uiso 1 1 calc R U . . .
H45C H 0.5035 0.2731 0.2831 0.158 Uiso 1 1 calc R U . . .
C43 C 0.2284(6) 0.1446(5) 0.1168(5) 0.0875(17) Uani 1 1 d . . . . .
H43A H 0.1901 0.1707 0.0613 0.131 Uiso 1 1 calc R U . . .
H43B H 0.1760 0.1367 0.1654 0.131 Uiso 1 1 calc R U . . .
H43C H 0.2372 0.0665 0.0887 0.131 Uiso 1 1 calc R U . . .
C50 C 1.0314(5) 0.5744(5) 0.2958(4) 0.0709(14) Uani 1 1 d . . . . .
H50 H 1.0272 0.6524 0.2984 0.085 Uiso 1 1 calc R U . . .
C49 C 1.1122(5) 0.5369(5) 0.2469(5) 0.0825(16) Uani 1 1 d . . . . .
H49 H 1.1625 0.5891 0.2163 0.099 Uiso 1 1 calc R U . . .
C48 C 1.1222(5) 0.4181(6) 0.2410(5) 0.0809(15) Uani 1 1 d . . . . .
H48 H 1.1784 0.3931 0.2065 0.097 Uiso 1 1 calc R U . . .
C47 C 1.0497(4) 0.3423(5) 0.2858(4) 0.0666(12) Uani 1 1 d . . . . .
H47 H 1.0577 0.2655 0.2825 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.230(3) 2_665 ?
Cd1 N3 2.230(3) . ?
Cd1 O4 2.369(3) 2_665 ?
Cd1 O4 2.369(3) . ?
Cd1 O7 2.395(3) 2_665 ?
Cd1 O7 2.395(3) . ?
S1 O3 1.441(3) . ?
S1 O1 1.447(3) . ?
S1 O2 1.446(3) . ?
S1 C5 1.787(3) . ?
S2 O6 1.443(3) . ?
S2 O5 1.457(3) . ?
S2 O4 1.458(3) . ?
S2 C10 1.792(4) . ?
O7 C42 1.234(5) . ?
N1 C30 1.328(5) . ?
N1 C28 1.373(5) . ?
N1 C27 1.478(5) . ?
N2 C30 1.318(5) . ?
N2 N12 1.376(6) . ?
N2 H67 0.9127 . ?
N3 C32 1.313(5) . ?
N3 C31 1.367(5) . ?
N4 N8 1.353(6) . ?
N4 C31 1.358(5) . ?
N4 H58 1.0004 . ?
N8 C32 1.344(5) . ?
N8 C38 1.470(5) . ?
N12 C28 1.340(6) . ?
N12 H29 0.9296 . ?
C1 C6 1.417(5) . ?
C1 C2 1.425(5) . ?
C1 C10 1.431(4) . ?
C2 C4 1.357(5) . ?
C2 H2 0.9300 . ?
C3 C5 1.374(5) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.432(4) . ?
C6 C7 1.425(5) . ?
C7 C8 1.356(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.409(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(6) . ?
C9 H9 0.9300 . ?
C21 C22 1.398(6) . ?
C21 C37 1.423(6) . ?
C21 C26 1.448(5) . ?
C22 C23 1.402(6) . ?
C22 C27 1.508(5) . ?
C23 C47 1.422(7) . ?
C23 C24 1.461(6) . ?
C24 C25 1.393(7) . ?
C24 C50 1.419(7) . ?
C25 C26 1.410(6) . ?
C25 C38 1.515(6) . ?
C26 C34 1.433(7) . ?
C27 H27A 0.9961 . ?
C27 H27B 0.9723 . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C34 C39 1.340(7) . ?
C34 H34 0.9300 . ?
C36 C37 1.348(7) . ?
C36 C39 1.418(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9980 . ?
C38 H38B 1.0190 . ?
C39 H39 0.9300 . ?
N10 C42 1.310(5) . ?
N10 C43 1.439(6) . ?
N10 C45 1.450(7) . ?
C42 H42 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C50 C49 1.338(8) . ?
C50 H50 0.9300 . ?
C49 C48 1.427(8) . ?
C49 H49 0.9300 . ?
C48 C47 1.351(7) . ?
C48 H48 0.9300 . ?
C47 H47 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N3 180.00(9) 2_665 . ?
N3 Cd1 O4 85.58(10) 2_665 2_665 ?
N3 Cd1 O4 94.42(10) . 2_665 ?
N3 Cd1 O4 94.41(10) 2_665 . ?
N3 Cd1 O4 85.58(10) . . ?
O4 Cd1 O4 180.0 2_665 . ?
N3 Cd1 O7 88.32(11) 2_665 2_665 ?
N3 Cd1 O7 91.68(11) . 2_665 ?
O4 Cd1 O7 95.97(12) 2_665 2_665 ?
O4 Cd1 O7 84.03(12) . 2_665 ?
N3 Cd1 O7 91.69(11) 2_665 . ?
N3 Cd1 O7 88.31(11) . . ?
O4 Cd1 O7 84.03(12) 2_665 . ?
O4 Cd1 O7 95.97(12) . . ?
O7 Cd1 O7 180.0 2_665 . ?
O3 S1 O1 113.9(2) . . ?
O3 S1 O2 112.55(18) . . ?
O1 S1 O2 112.8(2) . . ?
O3 S1 C5 105.38(16) . . ?
O1 S1 C5 104.70(17) . . ?
O2 S1 C5 106.59(16) . . ?
O6 S2 O5 112.45(18) . . ?
O6 S2 O4 112.98(17) . . ?
O5 S2 O4 112.9(2) . . ?
O6 S2 C10 106.66(18) . . ?
O5 S2 C10 106.07(17) . . ?
O4 S2 C10 105.07(18) . . ?
S2 O4 Cd1 145.83(18) . . ?
C42 O7 Cd1 114.4(3) . . ?
C30 N1 C28 108.9(3) . . ?
C30 N1 C27 126.8(3) . . ?
C28 N1 C27 124.3(3) . . ?
C30 N2 N12 109.0(3) . . ?
C30 N2 H67 126.9 . . ?
N12 N2 H67 124.1 . . ?
C32 N3 C31 106.2(3) . . ?
C32 N3 Cd1 129.8(3) . . ?
C31 N3 Cd1 123.7(3) . . ?
N8 N4 C31 106.7(3) . . ?
N8 N4 H58 136.5 . . ?
C31 N4 H58 116.6 . . ?
C32 N8 N4 107.2(3) . . ?
C32 N8 C38 126.8(4) . . ?
N4 N8 C38 125.7(3) . . ?
C28 N12 N2 107.1(4) . . ?
C28 N12 H29 136.2 . . ?
N2 N12 H29 116.7 . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 C10 118.6(3) . . ?
C2 C1 C10 122.3(3) . . ?
C4 C2 C1 120.8(3) . . ?
C4 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C5 C3 C4 121.2(3) . . ?
C5 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C2 C4 C3 120.4(3) . . ?
C2 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C5 C6 119.9(3) . . ?
C3 C5 S1 117.1(2) . . ?
C6 C5 S1 122.9(3) . . ?
C1 C6 C7 118.9(3) . . ?
C1 C6 C5 118.4(3) . . ?
C7 C6 C5 122.7(3) . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.2(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C1 120.9(4) . . ?
C9 C10 S2 118.2(3) . . ?
C1 C10 S2 120.9(3) . . ?
C22 C21 C37 123.1(4) . . ?
C22 C21 C26 119.9(4) . . ?
C37 C21 C26 117.0(4) . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 C27 119.9(4) . . ?
C23 C22 C27 119.4(4) . . ?
C22 C23 C47 122.2(4) . . ?
C22 C23 C24 119.4(4) . . ?
C47 C23 C24 118.3(4) . . ?
C25 C24 C50 122.9(4) . . ?
C25 C24 C23 119.9(4) . . ?
C50 C24 C23 117.2(5) . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 C38 120.8(4) . . ?
C26 C25 C38 118.7(4) . . ?
C25 C26 C34 122.2(4) . . ?
C25 C26 C21 119.7(4) . . ?
C34 C26 C21 118.1(4) . . ?
N1 C27 C22 111.9(3) . . ?
N1 C27 H27A 109.0 . . ?
C22 C27 H27A 110.2 . . ?
N1 C27 H27B 110.1 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 106.0 . . ?
N12 C28 N1 106.9(4) . . ?
N12 C28 H28 126.6 . . ?
N1 C28 H28 126.6 . . ?
N2 C30 N1 108.1(3) . . ?
N2 C30 H30 125.9 . . ?
N1 C30 H30 125.9 . . ?
N4 C31 N3 108.8(4) . . ?
N4 C31 H31 125.6 . . ?
N3 C31 H31 125.6 . . ?
N3 C32 N8 111.0(4) . . ?
N3 C32 H32 124.5 . . ?
N8 C32 H32 124.5 . . ?
C39 C34 C26 122.2(4) . . ?
C39 C34 H34 118.9 . . ?
C26 C34 H34 118.9 . . ?
C37 C36 C39 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C39 C36 H36 119.7 . . ?
C36 C37 C21 122.3(4) . . ?
C36 C37 H37 118.8 . . ?
C21 C37 H37 118.8 . . ?
N8 C38 C25 110.8(3) . . ?
N8 C38 H38A 113.8 . . ?
C25 C38 H38A 109.6 . . ?
N8 C38 H38B 111.0 . . ?
C25 C38 H38B 108.6 . . ?
H38A C38 H38B 102.6 . . ?
C34 C39 C36 119.7(5) . . ?
C34 C39 H39 120.2 . . ?
C36 C39 H39 120.2 . . ?
C42 N10 C43 122.2(4) . . ?
C42 N10 C45 120.7(4) . . ?
C43 N10 C45 116.9(4) . . ?
O7 C42 N10 126.7(4) . . ?
O7 C42 H42 116.7 . . ?
N10 C42 H42 116.7 . . ?
N10 C45 H45A 109.5 . . ?
N10 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N10 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N10 C43 H43A 109.5 . . ?
N10 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N10 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C50 C24 122.1(5) . . ?
C49 C50 H50 119.0 . . ?
C24 C50 H50 119.0 . . ?
C50 C49 C48 121.0(5) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C47 C48 C49 119.6(6) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C47 C23 121.7(5) . . ?
C48 C47 H47 119.2 . . ?
C23 C47 H47 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 S2 O4 Cd1 43.6(5) . . . . ?
O5 S2 O4 Cd1 -85.4(4) . . . . ?
C10 S2 O4 Cd1 159.5(4) . . . . ?
C31 N4 N8 C32 -0.1(4) . . . . ?
C31 N4 N8 C38 -174.1(3) . . . . ?
C30 N2 N12 C28 -0.2(5) . . . . ?
C6 C1 C2 C4 -0.2(5) . . . . ?
C10 C1 C2 C4 -179.5(3) . . . . ?
C1 C2 C4 C3 -1.7(5) . . . . ?
C5 C3 C4 C2 1.6(5) . . . . ?
C4 C3 C5 C6 0.4(5) . . . . ?
C4 C3 C5 S1 -176.6(3) . . . . ?
O3 S1 C5 C3 -13.1(3) . . . . ?
O1 S1 C5 C3 107.4(3) . . . . ?
O2 S1 C5 C3 -132.9(3) . . . . ?
O3 S1 C5 C6 170.0(3) . . . . ?
O1 S1 C5 C6 -69.5(3) . . . . ?
O2 S1 C5 C6 50.2(3) . . . . ?
C2 C1 C6 C7 -177.8(3) . . . . ?
C10 C1 C6 C7 1.5(5) . . . . ?
C2 C1 C6 C5 2.1(5) . . . . ?
C10 C1 C6 C5 -178.6(3) . . . . ?
C3 C5 C6 C1 -2.2(5) . . . . ?
S1 C5 C6 C1 174.6(2) . . . . ?
C3 C5 C6 C7 177.7(4) . . . . ?
S1 C5 C6 C7 -5.5(5) . . . . ?
C1 C6 C7 C8 0.4(6) . . . . ?
C5 C6 C7 C8 -179.5(4) . . . . ?
C6 C7 C8 C9 -2.3(8) . . . . ?
C7 C8 C9 C10 2.3(8) . . . . ?
C8 C9 C10 C1 -0.2(7) . . . . ?
C8 C9 C10 S2 -177.7(4) . . . . ?
C6 C1 C10 C9 -1.6(5) . . . . ?
C2 C1 C10 C9 177.7(4) . . . . ?
C6 C1 C10 S2 175.8(3) . . . . ?
C2 C1 C10 S2 -4.9(5) . . . . ?
O6 S2 C10 C9 0.0(4) . . . . ?
O5 S2 C10 C9 120.0(4) . . . . ?
O4 S2 C10 C9 -120.2(4) . . . . ?
O6 S2 C10 C1 -177.5(3) . . . . ?
O5 S2 C10 C1 -57.5(3) . . . . ?
O4 S2 C10 C1 62.3(3) . . . . ?
C37 C21 C22 C23 177.7(3) . . . . ?
C26 C21 C22 C23 -2.2(5) . . . . ?
C37 C21 C22 C27 -1.1(5) . . . . ?
C26 C21 C22 C27 179.1(3) . . . . ?
C21 C22 C23 C47 -177.7(4) . . . . ?
C27 C22 C23 C47 1.0(5) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C27 C22 C23 C24 -179.6(3) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C47 C23 C24 C25 179.3(3) . . . . ?
C22 C23 C24 C50 -178.8(3) . . . . ?
C47 C23 C24 C50 0.7(5) . . . . ?
C50 C24 C25 C26 177.6(4) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C50 C24 C25 C38 -0.1(6) . . . . ?
C23 C24 C25 C38 -178.7(3) . . . . ?
C24 C25 C26 C34 -179.6(4) . . . . ?
C38 C25 C26 C34 -1.8(5) . . . . ?
C24 C25 C26 C21 0.5(5) . . . . ?
C38 C25 C26 C21 178.3(3) . . . . ?
C22 C21 C26 C25 1.1(5) . . . . ?
C37 C21 C26 C25 -178.8(3) . . . . ?
C22 C21 C26 C34 -178.9(3) . . . . ?
C37 C21 C26 C34 1.3(5) . . . . ?
C30 N1 C27 C22 -2.6(6) . . . . ?
C28 N1 C27 C22 177.5(4) . . . . ?
C21 C22 C27 N1 92.1(4) . . . . ?
C23 C22 C27 N1 -86.6(4) . . . . ?
N2 N12 C28 N1 0.1(5) . . . . ?
C30 N1 C28 N12 0.0(5) . . . . ?
C27 N1 C28 N12 180.0(4) . . . . ?
N12 N2 C30 N1 0.2(5) . . . . ?
C28 N1 C30 N2 -0.1(5) . . . . ?
C27 N1 C30 N2 179.9(4) . . . . ?
N8 N4 C31 N3 -0.9(5) . . . . ?
C32 N3 C31 N4 1.6(5) . . . . ?
Cd1 N3 C31 N4 175.9(3) . . . . ?
C31 N3 C32 N8 -1.7(4) . . . . ?
Cd1 N3 C32 N8 -175.5(2) . . . . ?
N4 N8 C32 N3 1.1(4) . . . . ?
C38 N8 C32 N3 175.1(3) . . . . ?
C25 C26 C34 C39 180.0(4) . . . . ?
C21 C26 C34 C39 -0.1(6) . . . . ?
C39 C36 C37 C21 -0.5(8) . . . . ?
C22 C21 C37 C36 179.2(4) . . . . ?
C26 C21 C37 C36 -1.0(6) . . . . ?
C32 N8 C38 C25 -49.8(5) . . . . ?
N4 N8 C38 C25 123.2(4) . . . . ?
C24 C25 C38 N8 99.1(4) . . . . ?
C26 C25 C38 N8 -78.7(4) . . . . ?
C26 C34 C39 C36 -1.5(8) . . . . ?
C37 C36 C39 C34 1.8(8) . . . . ?
Cd1 O7 C42 N10 -165.2(4) . . . . ?
C43 N10 C42 O7 3.5(8) . . . . ?
C45 N10 C42 O7 178.2(5) . . . . ?
C25 C24 C50 C49 -178.7(5) . . . . ?
C23 C24 C50 C49 -0.1(7) . . . . ?
C24 C50 C49 C48 -0.1(8) . . . . ?
C50 C49 C48 C47 -0.3(8) . . . . ?
C49 C48 C47 C23 1.0(7) . . . . ?
C22 C23 C47 C48 178.3(4) . . . . ?
C24 C23 C47 C48 -1.2(6) . . . . ?

_refine_diff_density_max         2.526
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.197

####################################################################### 
# 
# 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_platon_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1539774'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H38 Cd N6 O8 S2'
_chemical_formula_sum            'C38 H38 Cd N6 O8 S2'
_chemical_formula_weight         883.27

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6261(10)
_cell_length_b                   9.6647(9)
_cell_length_c                   10.2254(10)
_cell_angle_alpha                81.045(5)
_cell_angle_beta                 87.123(5)
_cell_angle_gamma                85.792(5)
_cell_volume                     936.45(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3577
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.325

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             452.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.756
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14967
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.018
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4603
_reflns_number_gt                3577
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0955P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4603
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1510
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.0000 0.0000 0.03769(15) Uani 1 2 d S . P . .
S2 S 0.42098(12) -0.23328(11) 0.29588(10) 0.0483(3) Uani 1 1 d . . . . .
O1 O 0.3836(3) -0.1237(3) 0.1865(3) 0.0512(7) Uani 1 1 d . . . . .
O2 O 0.5153(4) -0.3421(3) 0.2554(3) 0.0683(9) Uani 1 1 d . . . . .
O3 O 0.2985(4) -0.2834(4) 0.3694(3) 0.0703(10) Uani 1 1 d . . . . .
O4 O 0.7221(3) -0.0528(3) 0.0914(3) 0.0575(8) Uani 1 1 d . . . . .
N1 N 0.3590(3) 0.3986(3) 0.1196(3) 0.0405(7) Uani 1 1 d . . . . .
N3 N 0.4575(3) 0.1933(3) 0.0916(3) 0.0424(7) Uani 1 1 d . . . . .
N4 N 0.9314(4) -0.0247(4) 0.1669(4) 0.0567(9) Uani 1 1 d . . . . .
C38 C 0.4918(4) 0.2240(4) 0.2118(4) 0.0453(9) Uani 1 1 d . . . . .
H21 H 0.5523 0.1793 0.2772 0.054 Uiso 1 1 d R U . . .
C1 C 0.3138(5) 0.0103(5) 0.4554(4) 0.0540(10) Uani 1 1 d . . . . .
H1 H 0.2551 -0.0362 0.4099 0.065 Uiso 1 1 calc R U . . .
C2 C 0.4569(4) -0.0364(4) 0.4634(4) 0.0419(8) Uani 1 1 d . . . . .
C4 C 0.5179(4) -0.1489(4) 0.4023(4) 0.0447(9) Uani 1 1 d . . . . .
C5 C 0.6549(5) -0.1907(5) 0.4156(4) 0.0554(11) Uani 1 1 d . . . . .
H5 H 0.6930 -0.2663 0.3766 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2612(5) 0.1207(6) 0.5123(5) 0.0631(12) Uani 1 1 d . . . . .
H6 H 0.1677 0.1507 0.5034 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1343(4) 0.5152(4) 0.0436(4) 0.0377(8) Uani 1 1 d . . . . .
C10 C 0.0274(4) 0.4757(4) 0.1368(4) 0.0397(8) Uani 1 1 d . . . . .
C11 C 0.1099(4) 0.5377(4) -0.0927(4) 0.0402(8) Uani 1 1 d . . . . .
C14 C 0.2173(5) 0.5713(5) -0.1907(5) 0.0573(11) Uani 1 1 d . . . . .
H14 H 0.3074 0.5763 -0.1639 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1926(6) 0.5962(6) -0.3214(5) 0.0696(14) Uani 1 1 d . . . . .
H16 H 0.2652 0.6182 -0.3828 0.084 Uiso 1 1 calc R U . . .
C17 C 0.0470(5) 0.4475(5) 0.2766(4) 0.0573(11) Uani 1 1 d . . . . .
H17 H 0.1349 0.4546 0.3077 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2764(4) 0.5339(4) 0.0911(4) 0.0472(9) Uani 1 1 d . . . . .
H18A H 0.3259 0.5961 0.0240 0.057 Uiso 1 1 calc R U . . .
H18B H 0.2660 0.5772 0.1708 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3777(4) 0.3020(4) 0.0394(4) 0.0448(9) Uani 1 1 d . . . . .
H19 H 0.3390 0.3104 -0.0433 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4318(4) 0.3504(4) 0.2300(4) 0.0453(9) Uani 1 1 d . . . . .
H20 H 0.4388 0.3955 0.3032 0.054 Uiso 1 1 calc R U . . .
C29 C 0.8066(4) 0.0199(5) 0.1252(5) 0.0535(10) Uani 1 1 d . . . . .
H29 H 0.7814 0.1151 0.1212 0.064 Uiso 1 1 calc R U . . .
C30 C 1.0227(6) 0.0727(7) 0.2096(8) 0.097(2) Uani 1 1 d . . . . .
H30A H 1.0258 0.0564 0.3045 0.145 Uiso 1 1 calc R U . . .
H30B H 0.9873 0.1675 0.1807 0.145 Uiso 1 1 calc R U . . .
H30C H 1.1149 0.0583 0.1717 0.145 Uiso 1 1 calc R U . . .
C31 C 0.9778(6) -0.1715(6) 0.1779(6) 0.0802(16) Uani 1 1 d . . . . .
H31A H 0.9217 -0.2171 0.1247 0.120 Uiso 1 1 calc R U . . .
H31B H 0.9690 -0.2148 0.2687 0.120 Uiso 1 1 calc R U . . .
H31C H 1.0736 -0.1801 0.1475 0.120 Uiso 1 1 calc R U . . .
C36 C 0.0584(6) 0.5891(5) -0.3647(5) 0.0685(14) Uani 1 1 d . . . . .
H36 H 0.0415 0.6097 -0.4546 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.220(3) 2_655 ?
Cd1 N3 2.220(3) . ?
Cd1 O4 2.366(3) . ?
Cd1 O4 2.366(3) 2_655 ?
Cd1 O1 2.365(3) . ?
Cd1 O1 2.365(3) 2_655 ?
S2 O2 1.435(3) . ?
S2 O3 1.439(3) . ?
S2 O1 1.455(3) . ?
S2 C4 1.791(4) . ?
O4 C29 1.209(5) . ?
N1 C19 1.333(5) . ?
N1 C20 1.361(5) . ?
N1 C18 1.475(5) . ?
N3 C19 1.315(5) . ?
N3 C38 1.370(5) . ?
N4 C29 1.314(5) . ?
N4 C31 1.445(7) . ?
N4 C30 1.462(6) . ?
C38 C20 1.348(6) . ?
C38 H21 0.9412 . ?
C1 C6 1.348(6) . ?
C1 C2 1.420(6) . ?
C1 H1 0.9300 . ?
C2 C4 1.413(6) . ?
C2 C2 1.435(7) 2_656 ?
C4 C5 1.358(6) . ?
C5 C6 1.395(6) 2_656 ?
C5 H5 0.9300 . ?
C6 C5 1.395(6) 2_656 ?
C6 H6 0.9300 . ?
C9 C11 1.406(5) . ?
C9 C10 1.399(5) . ?
C9 C18 1.507(5) . ?
C10 C11 1.439(5) 2_565 ?
C10 C17 1.432(6) . ?
C11 C14 1.422(6) . ?
C11 C10 1.439(5) 2_565 ?
C14 C16 1.350(7) . ?
C14 H14 0.9300 . ?
C16 C36 1.396(8) . ?
C16 H16 0.9300 . ?
C17 C36 1.352(7) 2_565 ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C36 C17 1.352(7) 2_565 ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N3 180.0 2_655 . ?
N3 Cd1 O4 86.02(11) 2_655 . ?
N3 Cd1 O4 93.98(11) . . ?
N3 Cd1 O4 93.98(11) 2_655 2_655 ?
N3 Cd1 O4 86.02(11) . 2_655 ?
O4 Cd1 O4 180.0 . 2_655 ?
N3 Cd1 O1 91.97(11) 2_655 . ?
N3 Cd1 O1 88.03(11) . . ?
O4 Cd1 O1 93.31(10) . . ?
O4 Cd1 O1 86.69(10) 2_655 . ?
N3 Cd1 O1 88.03(11) 2_655 2_655 ?
N3 Cd1 O1 91.97(11) . 2_655 ?
O4 Cd1 O1 86.69(10) . 2_655 ?
O4 Cd1 O1 93.31(10) 2_655 2_655 ?
O1 Cd1 O1 180.0 . 2_655 ?
O2 S2 O3 114.2(2) . . ?
O2 S2 O1 112.72(19) . . ?
O3 S2 O1 110.9(2) . . ?
O2 S2 C4 105.3(2) . . ?
O3 S2 C4 108.00(19) . . ?
O1 S2 C4 104.96(17) . . ?
S2 O1 Cd1 136.60(18) . . ?
C29 O4 Cd1 132.6(3) . . ?
C19 N1 C20 107.4(3) . . ?
C19 N1 C18 125.7(3) . . ?
C20 N1 C18 126.9(3) . . ?
C19 N3 C38 105.1(3) . . ?
C19 N3 Cd1 123.6(3) . . ?
C38 N3 Cd1 131.1(3) . . ?
C29 N4 C31 120.8(4) . . ?
C29 N4 C30 120.3(4) . . ?
C31 N4 C30 118.9(4) . . ?
C20 C38 N3 109.9(3) . . ?
C20 C38 H21 116.6 . . ?
N3 C38 H21 133.2 . . ?
C6 C1 C2 121.3(4) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C4 C2 C1 123.5(4) . . ?
C4 C2 C2 118.9(5) . 2_656 ?
C1 C2 C2 117.6(5) . 2_656 ?
C5 C4 C2 120.9(4) . . ?
C5 C4 S2 117.6(3) . . ?
C2 C4 S2 121.4(3) . . ?
C4 C5 C6 120.3(4) . 2_656 ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 2_656 . ?
C1 C6 C5 121.0(4) . 2_656 ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 2_656 . ?
C11 C9 C10 120.7(3) . . ?
C11 C9 C18 120.2(3) . . ?
C10 C9 C18 119.1(3) . . ?
C9 C10 C11 119.6(3) . 2_565 ?
C9 C10 C17 123.2(4) . . ?
C11 C10 C17 117.2(4) 2_565 . ?
C9 C11 C14 122.4(4) . . ?
C9 C11 C10 119.7(3) . 2_565 ?
C14 C11 C10 117.9(4) . 2_565 ?
C16 C14 C11 122.1(4) . . ?
C16 C14 H14 118.9 . . ?
C11 C14 H14 118.9 . . ?
C14 C16 C36 120.3(4) . . ?
C14 C16 H16 119.9 . . ?
C36 C16 H16 119.9 . . ?
C36 C17 C10 122.0(4) 2_565 . ?
C36 C17 H17 119.0 2_565 . ?
C10 C17 H17 119.0 . . ?
N1 C18 C9 111.7(3) . . ?
N1 C18 H18A 109.3 . . ?
C9 C18 H18A 109.3 . . ?
N1 C18 H18B 109.3 . . ?
C9 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N3 C19 N1 111.6(3) . . ?
N3 C19 H19 124.2 . . ?
N1 C19 H19 124.2 . . ?
C38 C20 N1 106.0(3) . . ?
C38 C20 H20 127.0 . . ?
N1 C20 H20 127.0 . . ?
O4 C29 N4 125.4(4) . . ?
O4 C29 H29 117.3 . . ?
N4 C29 H29 117.3 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C36 C16 120.3(5) 2_565 . ?
C17 C36 H36 119.8 2_565 . ?
C16 C36 H36 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S2 O1 Cd1 -41.1(3) . . . . ?
O3 S2 O1 Cd1 -170.6(2) . . . . ?
C4 S2 O1 Cd1 73.0(3) . . . . ?
C19 N3 C38 C20 0.1(4) . . . . ?
Cd1 N3 C38 C20 -173.9(3) . . . . ?
C6 C1 C2 C4 -178.1(4) . . . . ?
C6 C1 C2 C2 1.2(7) . . . 2_656 ?
C1 C2 C4 C5 -178.7(4) . . . . ?
C2 C2 C4 C5 2.0(7) 2_656 . . . ?
C1 C2 C4 S2 5.6(5) . . . . ?
C2 C2 C4 S2 -173.7(4) 2_656 . . . ?
O2 S2 C4 C5 5.2(4) . . . . ?
O3 S2 C4 C5 127.6(4) . . . . ?
O1 S2 C4 C5 -114.0(4) . . . . ?
O2 S2 C4 C2 -178.9(3) . . . . ?
O3 S2 C4 C2 -56.5(4) . . . . ?
O1 S2 C4 C2 61.8(4) . . . . ?
C2 C4 C5 C6 -1.5(7) . . . 2_656 ?
S2 C4 C5 C6 174.4(4) . . . 2_656 ?
C2 C1 C6 C5 -1.8(8) . . . 2_656 ?
C11 C9 C10 C11 -2.0(6) . . . 2_565 ?
C18 C9 C10 C11 177.9(3) . . . 2_565 ?
C11 C9 C10 C17 178.2(4) . . . . ?
C18 C9 C10 C17 -1.9(5) . . . . ?
C10 C9 C11 C14 -176.9(4) . . . . ?
C18 C9 C11 C14 3.2(5) . . . . ?
C10 C9 C11 C10 2.0(6) . . . 2_565 ?
C18 C9 C11 C10 -177.9(3) . . . 2_565 ?
C9 C11 C14 C16 -178.3(4) . . . . ?
C10 C11 C14 C16 2.7(6) 2_565 . . . ?
C11 C14 C16 C36 -0.2(8) . . . . ?
C9 C10 C17 C36 179.3(4) . . . 2_565 ?
C11 C10 C17 C36 -0.5(6) 2_565 . . 2_565 ?
C19 N1 C18 C9 49.2(5) . . . . ?
C20 N1 C18 C9 -132.2(4) . . . . ?
C11 C9 C18 N1 -97.6(4) . . . . ?
C10 C9 C18 N1 82.5(4) . . . . ?
C38 N3 C19 N1 -0.4(4) . . . . ?
Cd1 N3 C19 N1 174.3(2) . . . . ?
C20 N1 C19 N3 0.5(5) . . . . ?
C18 N1 C19 N3 179.3(3) . . . . ?
N3 C38 C20 N1 0.2(4) . . . . ?
C19 N1 C20 C38 -0.4(4) . . . . ?
C18 N1 C20 C38 -179.2(4) . . . . ?
Cd1 O4 C29 N4 -175.2(3) . . . . ?
C31 N4 C29 O4 -1.0(8) . . . . ?
C30 N4 C29 O4 -177.8(5) . . . . ?
C14 C16 C36 C17 -2.3(8) . . . 2_565 ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.221

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1539777'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H37 Cd N6 Na O10 S'
_chemical_formula_sum            'C36 H37 Cd N6 Na O10 S'
_chemical_formula_weight         881.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.304(3)
_cell_length_b                   10.679(3)
_cell_length_c                   18.996(4)
_cell_angle_alpha                79.775(15)
_cell_angle_beta                 76.308(15)
_cell_angle_gamma                70.154(14)
_cell_volume                     1899.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1804
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      18.68

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.706
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19673
_diffrn_reflns_av_unetI/netI     0.1170
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_full        25.252
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             6566
_reflns_number_gt                4130
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6566
_refine_ls_number_parameters     522
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.58880(4) 0.71856(4) 0.28271(2) 0.03110(14) Uani 1 1 d . . . . .
Na1 Na -0.1333(2) 0.2421(2) 0.21748(13) 0.0546(7) Uani 1 1 d . . . . .
S1 S 0.11452(15) 0.42650(13) 0.18101(8) 0.0395(4) Uani 1 1 d . . . . .
O1 O 0.4888(4) 0.5614(3) 0.2749(2) 0.0437(10) Uani 1 1 d . . . . .
O2 O 0.6687(4) 0.3763(3) 0.2917(2) 0.0422(10) Uani 1 1 d . . . . .
O3 O 0.6133(4) -0.0642(3) 0.2754(2) 0.0504(11) Uani 1 1 d . . . . .
O4 O 0.4068(4) -0.0749(3) 0.2686(2) 0.0385(9) Uani 1 1 d . . . . .
O5 O 0.0364(5) 0.3340(4) 0.1895(3) 0.0796(16) Uani 1 1 d . . . . .
O6 O 0.1732(5) 0.4591(4) 0.1050(2) 0.0663(14) Uani 1 1 d . . . . .
O1W O 0.7887(4) 0.5523(4) 0.3144(2) 0.0408(10) Uani 1 1 d D . . . .
H1W1 H 0.861(4) 0.547(5) 0.284(3) 0.061 Uiso 1 1 d D U . . .
H1W2 H 0.765(5) 0.489(4) 0.310(3) 0.061 Uiso 1 1 d D U . . .
N1A N 0.524(2) 0.7346(19) 0.4061(8) 0.029(3) Uani 0.57(2) 1 d D U P A 1
N2A N 0.386(2) 0.8123(19) 0.5071(12) 0.039(4) Uani 0.57(2) 1 d D U P A 1
C9A C 0.409(2) 0.823(2) 0.4350(13) 0.049(3) Uani 0.57(2) 1 d D U P A 1
H9AA H 0.3470 0.8889 0.4069 0.059 Uiso 0.57(2) 1 calc R U P A 1
C10A C 0.4990(19) 0.7110(18) 0.5262(8) 0.060(4) Uani 0.57(2) 1 d D U P A 1
H10A H 0.5170 0.6796 0.5741 0.073 Uiso 0.57(2) 1 calc R U P A 1
C11A C 0.5800(18) 0.6641(16) 0.4635(9) 0.055(4) Uani 0.57(2) 1 d D U P A 1
H11A H 0.6648 0.5912 0.4605 0.065 Uiso 0.57(2) 1 calc R U P A 1
N1B N 0.498(3) 0.716(3) 0.4035(11) 0.029(3) Uani 0.43(2) 1 d D . P A 2
N2B N 0.366(3) 0.789(3) 0.5074(16) 0.039(4) Uani 0.43(2) 1 d D . P A 2
C9B C 0.392(3) 0.812(3) 0.4354(17) 0.049(3) Uani 0.43(2) 1 d D . P A 2
H9BA H 0.3404 0.8896 0.4093 0.059 Uiso 0.43(2) 1 calc R U P A 2
C10B C 0.461(2) 0.669(2) 0.5242(11) 0.060(4) Uani 0.43(2) 1 d D . P A 2
H10B H 0.4707 0.6234 0.5714 0.073 Uiso 0.43(2) 1 calc R U P A 2
C11B C 0.540(2) 0.629(2) 0.4595(12) 0.055(4) Uani 0.43(2) 1 d D . P A 2
H11C H 0.6167 0.5485 0.4545 0.065 Uiso 0.43(2) 1 calc R U P A 2
N3 N 0.6931(5) 0.7088(4) 0.1637(2) 0.0389(12) Uani 1 1 d . . . . .
N4 N 0.8531(5) 0.7105(4) 0.0630(2) 0.0324(11) Uani 1 1 d . . . . .
C1 C 0.5466(6) 0.4363(5) 0.2789(3) 0.0308(13) Uani 1 1 d . . . . .
C2 C 0.4632(5) 0.3550(5) 0.2637(3) 0.0263(12) Uani 1 1 d . . . . .
C3 C 0.3385(6) 0.4180(5) 0.2368(3) 0.0329(13) Uani 1 1 d . . . . .
H3A H 0.3054 0.5129 0.2285 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2630(5) 0.3433(5) 0.2223(3) 0.0285(13) Uani 1 1 d . . . . .
C5 C 0.3073(5) 0.2055(5) 0.2358(3) 0.0305(13) Uani 1 1 d . . . . .
H5A H 0.2529 0.1551 0.2276 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4323(5) 0.1407(5) 0.2614(3) 0.0285(13) Uani 1 1 d . . . . .
O7 O 0.0377(4) 0.5444(3) 0.2183(2) 0.0482(11) Uani 1 1 d . . . . .
C7 C 0.5096(6) 0.2153(5) 0.2748(3) 0.0311(13) Uani 1 1 d . . . . .
H7A H 0.5952 0.1707 0.2918 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4875(6) -0.0109(5) 0.2688(3) 0.0324(13) Uani 1 1 d . . . . .
C12 C 0.2629(7) 0.8870(6) 0.5572(3) 0.062(2) Uani 1 1 d . . . . .
H12A H 0.2845 0.9620 0.5709 0.075 Uiso 1 1 calc R U . A 1
H12B H 0.2469 0.8269 0.6022 0.075 Uiso 1 1 calc R U . A 1
C13 C 0.1275(7) 0.9434(7) 0.5270(3) 0.0529(18) Uani 1 1 d . . . . .
C14 C 0.0335(7) 0.8713(7) 0.5380(3) 0.0559(19) Uani 1 1 d . . . . .
C15 C -0.0966(7) 0.9267(7) 0.5115(3) 0.0571(19) Uani 1 1 d . . . . .
C16 C -0.1912(8) 0.8479(8) 0.5268(4) 0.074(2) Uani 1 1 d . . . . .
H16A H -0.2782 0.8833 0.5105 0.089 Uiso 1 1 calc R U . . .
C17 C -0.1584(10) 0.7244(9) 0.5639(4) 0.097(3) Uani 1 1 d . . . . .
H17A H -0.2229 0.6748 0.5738 0.116 Uiso 1 1 calc R U . . .
C18 C -0.0291(10) 0.6686(8) 0.5881(4) 0.091(3) Uani 1 1 d . . . . .
H18A H -0.0066 0.5811 0.6134 0.109 Uiso 1 1 calc R U . . .
C19 C 0.0634(8) 0.7389(7) 0.5756(4) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.1499 0.6995 0.5922 0.090 Uiso 1 1 calc R U . . .
C20 C 0.8017(6) 0.7486(5) 0.1296(3) 0.0406(15) Uani 1 1 d . . . . .
H20A H 0.8396 0.7997 0.1505 0.049 Uiso 1 1 calc R U . . .
C21 C 0.7740(7) 0.6397(6) 0.0529(3) 0.060(2) Uani 1 1 d . . . . .
H21A H 0.7855 0.5973 0.0109 0.072 Uiso 1 1 calc R U . . .
C22 C 0.6747(8) 0.6409(7) 0.1144(3) 0.067(2) Uani 1 1 d . . . . .
H22A H 0.6029 0.6003 0.1220 0.080 Uiso 1 1 calc R U . . .
C23 C 0.9787(6) 0.7290(5) 0.0125(3) 0.0355(14) Uani 1 1 d . . . . .
H23A H 0.9779 0.7100 -0.0365 0.043 Uiso 1 1 calc R U . . .
H23B H 1.0632 0.6635 0.0288 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9883(6) 0.8697(5) 0.0074(3) 0.0336(14) Uani 1 1 d . . . . .
C25 C 1.0703(6) 0.8961(5) 0.0487(3) 0.0326(13) Uani 1 1 d . . . . .
C26 C 1.1431(6) 0.7977(6) 0.1000(3) 0.0447(16) Uani 1 1 d . . . . .
H26A H 1.1352 0.7100 0.1070 0.054 Uiso 1 1 calc R U . . .
C27 C 1.2221(7) 0.8258(6) 0.1384(3) 0.0516(17) Uani 1 1 d . . . . .
H27A H 1.2683 0.7577 0.1718 0.062 Uiso 1 1 calc R U . . .
C28 C 1.2379(7) 0.9532(6) 0.1303(3) 0.0519(17) Uani 1 1 d . . . . .
H28A H 1.2964 0.9705 0.1568 0.062 Uiso 1 1 calc R U . . .
C29 C 1.1684(6) 1.0513(5) 0.0841(3) 0.0458(16) Uani 1 1 d . . . . .
H29A H 1.1763 1.1385 0.0804 0.055 Uiso 1 1 calc R U . . .
C30 C 1.0840(6) 1.0290(5) 0.0410(3) 0.0333(13) Uani 1 1 d . . . . .
O1S O -0.0566(6) 0.0553(5) 0.2864(3) 0.099(2) Uani 1 1 d . . . . .
N1S N 0.0314(6) -0.1610(5) 0.3279(3) 0.0557(15) Uani 1 1 d . . . . .
C11S C 0.0383(9) -0.0387(8) 0.3078(4) 0.080(2) Uani 1 1 d . . . . .
H11B H 0.1221 -0.0221 0.3100 0.096 Uiso 1 1 calc R U . . .
C12S C 0.1466(8) -0.2669(8) 0.3523(4) 0.101(3) Uani 1 1 d . . . . .
H12C H 0.2243 -0.2321 0.3502 0.151 Uiso 1 1 calc R U . . .
H12D H 0.1783 -0.3391 0.3208 0.151 Uiso 1 1 calc R U . . .
H12E H 0.1159 -0.3016 0.4026 0.151 Uiso 1 1 calc R U . . .
C13S C -0.0918(8) -0.1920(8) 0.3248(5) 0.105(3) Uani 1 1 d . . . . .
H13A H -0.1589 -0.1123 0.3046 0.157 Uiso 1 1 calc R U . . .
H13B H -0.1350 -0.2208 0.3741 0.157 Uiso 1 1 calc R U . . .
H13C H -0.0658 -0.2642 0.2938 0.157 Uiso 1 1 calc R U . . .
O2S O -0.2369(5) 0.2373(5) 0.1277(3) 0.0809(16) Uani 1 1 d . . . . .
N2S N -0.3955(6) 0.2032(6) 0.0746(3) 0.0605(15) Uani 1 1 d . . . . .
C21S C -0.2947(7) 0.1649(8) 0.1136(4) 0.0607(19) Uani 1 1 d . . . . .
H21B H -0.2650 0.0731 0.1321 0.073 Uiso 1 1 calc R U . . .
C22S C -0.4611(9) 0.1139(9) 0.0611(4) 0.106(3) Uani 1 1 d . . . . .
H22B H -0.4162 0.0231 0.0822 0.159 Uiso 1 1 calc R U . . .
H22C H -0.4510 0.1146 0.0084 0.159 Uiso 1 1 calc R U . . .
H22D H -0.5611 0.1427 0.0834 0.159 Uiso 1 1 calc R U . . .
C23S C -0.4435(9) 0.3424(8) 0.0444(4) 0.099(3) Uani 1 1 d . . . . .
H23C H -0.4150 0.3978 0.0700 0.149 Uiso 1 1 calc R U . . .
H23D H -0.5462 0.3724 0.0504 0.149 Uiso 1 1 calc R U . . .
H23E H -0.4018 0.3507 -0.0076 0.149 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd N1B 2.26(2) . ?
Cd N3 2.266(4) . ?
Cd O1 2.288(4) . ?
Cd N1A 2.300(16) . ?
Cd O1W 2.341(4) . ?
Cd O4 2.382(3) 1_565 ?
Cd O3 2.394(3) 1_565 ?
Cd C8 2.706(5) 1_565 ?
Na1 O1S 2.194(6) . ?
Na1 O5 2.201(5) . ?
Na1 O2S 2.231(6) . ?
Na1 O2 2.361(4) 1_455 ?
S1 O5 1.439(4) . ?
S1 O7 1.445(4) . ?
S1 O6 1.456(4) . ?
S1 C4 1.773(5) . ?
O1 C1 1.261(5) . ?
O2 C1 1.263(6) . ?
O2 Na1 2.361(4) 1_655 ?
O3 C8 1.253(6) . ?
O3 Cd 2.394(3) 1_545 ?
O4 C8 1.244(6) . ?
O4 Cd 2.382(3) 1_545 ?
O1W H1W1 0.822(19) . ?
O1W H1W2 0.816(19) . ?
N1A C9A 1.316(11) . ?
N1A C11A 1.339(11) . ?
N2A C9A 1.324(11) . ?
N2A C10A 1.364(12) . ?
N2A C12 1.472(17) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.350(11) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
N1B C9B 1.318(13) . ?
N1B C11B 1.338(13) . ?
N2B C9B 1.324(13) . ?
N2B C10B 1.362(14) . ?
N2B C12 1.50(2) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.353(14) . ?
C10B H10B 0.9500 . ?
C11B H11C 0.9500 . ?
N3 C20 1.318(7) . ?
N3 C22 1.362(7) . ?
N4 C20 1.329(6) . ?
N4 C21 1.347(7) . ?
N4 C23 1.466(6) . ?
C1 C2 1.512(7) . ?
C2 C7 1.397(6) . ?
C2 C3 1.402(7) . ?
C3 C4 1.385(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(6) . ?
C5 C6 1.395(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.392(7) . ?
C6 C8 1.515(6) . ?
C7 H7A 0.9500 . ?
C8 Cd 2.706(5) 1_545 ?
C12 C13 1.525(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.388(9) . ?
C13 C15 1.418(8) 2_576 ?
C14 C19 1.433(9) . ?
C14 C15 1.441(9) . ?
C15 C13 1.418(8) 2_576 ?
C15 C16 1.442(9) . ?
C16 C17 1.353(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.413(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.358(10) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.357(8) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.524(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.401(7) . ?
C24 C30 1.412(7) 2_775 ?
C25 C26 1.436(7) . ?
C25 C30 1.452(7) . ?
C26 C27 1.345(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.402(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.358(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.426(8) . ?
C29 H29A 0.9500 . ?
C30 C24 1.412(7) 2_775 ?
O1S C11S 1.227(9) . ?
N1S C11S 1.315(8) . ?
N1S C13S 1.432(9) . ?
N1S C12S 1.438(8) . ?
C11S H11B 0.9500 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
O2S C21S 1.219(8) . ?
N2S C21S 1.328(8) . ?
N2S C22S 1.428(8) . ?
N2S C23S 1.454(8) . ?
C21S H21B 0.9500 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
C22S H22D 0.9800 . ?
C23S H23C 0.9800 . ?
C23S H23D 0.9800 . ?
C23S H23E 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
N1B Cd N3 176.1(7) . . ?
N1B Cd O1 90.0(7) . . ?
N3 Cd O1 89.79(15) . . ?
N3 Cd N1A 168.3(5) . . ?
O1 Cd N1A 99.7(5) . . ?
N1B Cd O1W 86.8(7) . . ?
N3 Cd O1W 89.25(15) . . ?
O1 Cd O1W 91.46(13) . . ?
N1A Cd O1W 83.7(5) . . ?
N1B Cd O4 86.3(7) . 1_565 ?
N3 Cd O4 97.58(14) . 1_565 ?
O1 Cd O4 103.58(13) . 1_565 ?
N1A Cd O4 86.9(5) . 1_565 ?
O1W Cd O4 163.44(13) . 1_565 ?
N1B Cd O3 92.5(7) . 1_565 ?
N3 Cd O3 89.13(14) . 1_565 ?
O1 Cd O3 158.11(13) . 1_565 ?
N1A Cd O3 84.6(5) . 1_565 ?
O1W Cd O3 110.39(14) . 1_565 ?
O4 Cd O3 54.96(12) 1_565 1_565 ?
N1B Cd C8 89.4(7) . 1_565 ?
N3 Cd C8 93.71(15) . 1_565 ?
O1 Cd C8 130.82(16) . 1_565 ?
N1A Cd C8 85.3(5) . 1_565 ?
O1W Cd C8 137.57(16) . 1_565 ?
O4 Cd C8 27.36(14) 1_565 1_565 ?
O3 Cd C8 27.60(14) 1_565 1_565 ?
O1S Na1 O5 106.0(2) . . ?
O1S Na1 O2S 118.3(2) . . ?
O5 Na1 O2S 117.4(2) . . ?
O1S Na1 O2 105.60(18) . 1_455 ?
O5 Na1 O2 110.14(17) . 1_455 ?
O2S Na1 O2 98.33(18) . 1_455 ?
O5 S1 O7 113.4(3) . . ?
O5 S1 O6 112.4(3) . . ?
O7 S1 O6 112.5(2) . . ?
O5 S1 C4 107.2(2) . . ?
O7 S1 C4 106.1(2) . . ?
O6 S1 C4 104.6(2) . . ?
C1 O1 Cd 126.6(3) . . ?
C1 O2 Na1 129.1(3) . 1_655 ?
C8 O3 Cd 90.2(3) . 1_545 ?
C8 O4 Cd 91.0(3) . 1_545 ?
S1 O5 Na1 162.9(3) . . ?
Cd O1W H1W1 115(4) . . ?
Cd O1W H1W2 96(4) . . ?
H1W1 O1W H1W2 105(3) . . ?
C9A N1A C11A 104.2(10) . . ?
C9A N1A Cd 122.4(12) . . ?
C11A N1A Cd 133.4(12) . . ?
C9A N2A C10A 105.5(10) . . ?
C9A N2A C12 128.0(15) . . ?
C10A N2A C12 126.4(16) . . ?
N1A C9A N2A 113.3(11) . . ?
N1A C9A H9AA 123.3 . . ?
N2A C9A H9AA 123.3 . . ?
C11A C10A N2A 106.2(10) . . ?
C11A C10A H10A 126.9 . . ?
N2A C10A H10A 126.9 . . ?
N1A C11A C10A 110.7(10) . . ?
N1A C11A H11A 124.7 . . ?
C10A C11A H11A 124.7 . . ?
C9B N1B C11B 103.3(12) . . ?
C9B N1B Cd 126.2(17) . . ?
C11B N1B Cd 130.4(16) . . ?
C9B N2B C10B 105.9(12) . . ?
C9B N2B C12 125(2) . . ?
C10B N2B C12 129(2) . . ?
N1B C9B N2B 113.7(13) . . ?
N1B C9B H9BA 123.2 . . ?
N2B C9B H9BA 123.2 . . ?
C11B C10B N2B 105.3(12) . . ?
C11B C10B H10B 127.3 . . ?
N2B C10B H10B 127.3 . . ?
N1B C11B C10B 111.8(13) . . ?
N1B C11B H11C 124.1 . . ?
C10B C11B H11C 124.1 . . ?
C20 N3 C22 103.6(5) . . ?
C20 N3 Cd 127.5(4) . . ?
C22 N3 Cd 128.0(4) . . ?
C20 N4 C21 106.2(5) . . ?
C20 N4 C23 127.7(5) . . ?
C21 N4 C23 125.9(5) . . ?
O1 C1 O2 125.0(5) . . ?
O1 C1 C2 116.2(5) . . ?
O2 C1 C2 118.8(4) . . ?
C7 C2 C3 118.3(5) . . ?
C7 C2 C1 120.9(5) . . ?
C3 C2 C1 120.8(4) . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 S1 120.3(4) . . ?
C3 C4 S1 119.0(4) . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 C8 120.7(5) . . ?
C5 C6 C8 119.2(5) . . ?
C6 C7 C2 120.9(5) . . ?
C6 C7 H7A 119.6 . . ?
C2 C7 H7A 119.6 . . ?
O4 C8 O3 123.9(5) . . ?
O4 C8 C6 119.0(5) . . ?
O3 C8 C6 117.1(5) . . ?
O4 C8 Cd 61.7(3) . 1_545 ?
O3 C8 Cd 62.2(3) . 1_545 ?
C6 C8 Cd 179.3(4) . 1_545 ?
N2A C12 C13 115.0(10) . . ?
N2B C12 C13 107.4(13) . . ?
N2A C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
N2A C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C15 119.9(6) . 2_576 ?
C14 C13 C12 121.2(6) . . ?
C15 C13 C12 118.8(7) 2_576 . ?
C13 C14 C19 121.0(7) . . ?
C13 C14 C15 121.1(7) . . ?
C19 C14 C15 117.9(8) . . ?
C13 C15 C14 119.0(7) 2_576 . ?
C13 C15 C16 122.9(7) 2_576 . ?
C14 C15 C16 118.1(7) . . ?
C17 C16 C15 121.3(8) . . ?
C17 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
C16 C17 C18 120.6(9) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C19 C18 C17 120.5(8) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C14 121.6(8) . . ?
C18 C19 H19A 119.2 . . ?
C14 C19 H19A 119.2 . . ?
N3 C20 N4 113.4(5) . . ?
N3 C20 H20A 123.3 . . ?
N4 C20 H20A 123.3 . . ?
N4 C21 C22 106.7(5) . . ?
N4 C21 H21A 126.7 . . ?
C22 C21 H21A 126.7 . . ?
C21 C22 N3 110.1(6) . . ?
C21 C22 H22A 124.9 . . ?
N3 C22 H22A 124.9 . . ?
N4 C23 C24 113.0(4) . . ?
N4 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N4 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C30 121.1(5) . 2_775 ?
C25 C24 C23 120.2(5) . . ?
C30 C24 C23 118.6(5) 2_775 . ?
C24 C25 C26 123.4(5) . . ?
C24 C25 C30 119.8(5) . . ?
C26 C25 C30 116.8(5) . . ?
C27 C26 C25 122.0(6) . . ?
C27 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C26 C27 C28 121.6(6) . . ?
C26 C27 H27A 119.2 . . ?
C28 C27 H27A 119.2 . . ?
C29 C28 C27 119.0(6) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C28 C29 C30 122.7(5) . . ?
C28 C29 H29A 118.7 . . ?
C30 C29 H29A 118.7 . . ?
C24 C30 C29 123.1(5) 2_775 . ?
C24 C30 C25 119.0(5) 2_775 . ?
C29 C30 C25 117.9(5) . . ?
C11S O1S Na1 152.1(6) . . ?
C11S N1S C13S 120.3(7) . . ?
C11S N1S C12S 121.4(8) . . ?
C13S N1S C12S 118.3(6) . . ?
O1S C11S N1S 124.1(9) . . ?
O1S C11S H11B 117.9 . . ?
N1S C11S H11B 117.9 . . ?
N1S C12S H12C 109.5 . . ?
N1S C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
N1S C12S H12E 109.5 . . ?
H12C C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
N1S C13S H13A 109.5 . . ?
N1S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
N1S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C21S O2S Na1 136.3(5) . . ?
C21S N2S C22S 123.0(7) . . ?
C21S N2S C23S 119.3(7) . . ?
C22S N2S C23S 117.7(7) . . ?
O2S C21S N2S 125.6(8) . . ?
O2S C21S H21B 117.2 . . ?
N2S C21S H21B 117.2 . . ?
N2S C22S H22B 109.5 . . ?
N2S C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
N2S C22S H22D 109.5 . . ?
H22B C22S H22D 109.5 . . ?
H22C C22S H22D 109.5 . . ?
N2S C23S H23C 109.5 . . ?
N2S C23S H23D 109.5 . . ?
H23C C23S H23D 109.5 . . ?
N2S C23S H23E 109.5 . . ?
H23C C23S H23E 109.5 . . ?
H23D C23S H23E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 S1 O5 Na1 7.9(12) . . . . ?
O6 S1 O5 Na1 -121.0(11) . . . . ?
C4 S1 O5 Na1 124.6(11) . . . . ?
C11A N1A C9A N2A -0.9(15) . . . . ?
Cd N1A C9A N2A 176.7(14) . . . . ?
C10A N2A C9A N1A 2.0(15) . . . . ?
C12 N2A C9A N1A -175(2) . . . . ?
C9A N2A C10A C11A -2.2(16) . . . . ?
C12 N2A C10A C11A 174.6(18) . . . . ?
C9A N1A C11A C10A -0.6(17) . . . . ?
Cd N1A C11A C10A -177.9(12) . . . . ?
N2A C10A C11A N1A 1.8(18) . . . . ?
C11B N1B C9B N2B -0.6(18) . . . . ?
Cd N1B C9B N2B -175.8(19) . . . . ?
C10B N2B C9B N1B 0.1(19) . . . . ?
C12 N2B C9B N1B 173(3) . . . . ?
C9B N2B C10B C11B 0(2) . . . . ?
C12 N2B C10B C11B -172(3) . . . . ?
C9B N1B C11B C10B 1(2) . . . . ?
Cd N1B C11B C10B 175.8(16) . . . . ?
N2B C10B C11B N1B -1(3) . . . . ?
Cd O1 C1 O2 3.8(8) . . . . ?
Cd O1 C1 C2 -173.4(3) . . . . ?
Na1 O2 C1 O1 -117.8(5) 1_655 . . . ?
Na1 O2 C1 C2 59.4(6) 1_655 . . . ?
O1 C1 C2 C7 -172.5(4) . . . . ?
O2 C1 C2 C7 10.1(7) . . . . ?
O1 C1 C2 C3 8.6(7) . . . . ?
O2 C1 C2 C3 -168.8(5) . . . . ?
C7 C2 C3 C4 0.4(7) . . . . ?
C1 C2 C3 C4 179.4(4) . . . . ?
C2 C3 C4 C5 1.7(8) . . . . ?
C2 C3 C4 S1 -174.6(4) . . . . ?
O5 S1 C4 C5 18.4(5) . . . . ?
O7 S1 C4 C5 139.8(4) . . . . ?
O6 S1 C4 C5 -101.1(4) . . . . ?
O5 S1 C4 C3 -165.3(4) . . . . ?
O7 S1 C4 C3 -43.9(5) . . . . ?
O6 S1 C4 C3 75.2(5) . . . . ?
C3 C4 C5 C6 -2.7(7) . . . . ?
S1 C4 C5 C6 173.5(4) . . . . ?
C4 C5 C6 C7 1.5(7) . . . . ?
C4 C5 C6 C8 -173.9(4) . . . . ?
C5 C6 C7 C2 0.6(7) . . . . ?
C8 C6 C7 C2 176.0(4) . . . . ?
C3 C2 C7 C6 -1.6(7) . . . . ?
C1 C2 C7 C6 179.4(4) . . . . ?
Cd O4 C8 O3 -0.4(6) 1_545 . . . ?
Cd O4 C8 C6 -179.7(4) 1_545 . . . ?
Cd O3 C8 O4 0.4(6) 1_545 . . . ?
Cd O3 C8 C6 179.7(4) 1_545 . . . ?
C7 C6 C8 O4 167.9(5) . . . . ?
C5 C6 C8 O4 -16.7(7) . . . . ?
C7 C6 C8 O3 -11.5(7) . . . . ?
C5 C6 C8 O3 163.9(5) . . . . ?
C9A N2A C12 C13 24(2) . . . . ?
C10A N2A C12 C13 -152.0(19) . . . . ?
C9B N2B C12 C13 47(2) . . . . ?
C10B N2B C12 C13 -141(3) . . . . ?
N2A C12 C13 C14 92.0(12) . . . . ?
N2B C12 C13 C14 78.8(15) . . . . ?
N2A C12 C13 C15 -89.5(12) . . . 2_576 ?
N2B C12 C13 C15 -102.7(15) . . . 2_576 ?
C15 C13 C14 C19 179.0(5) 2_576 . . . ?
C12 C13 C14 C19 -2.5(9) . . . . ?
C15 C13 C14 C15 -0.6(10) 2_576 . . . ?
C12 C13 C14 C15 177.9(5) . . . . ?
C13 C14 C15 C13 0.6(10) . . . 2_576 ?
C19 C14 C15 C13 -179.0(5) . . . 2_576 ?
C13 C14 C15 C16 -178.1(6) . . . . ?
C19 C14 C15 C16 2.3(9) . . . . ?
C13 C15 C16 C17 -179.7(6) 2_576 . . . ?
C14 C15 C16 C17 -1.1(10) . . . . ?
C15 C16 C17 C18 -0.7(12) . . . . ?
C16 C17 C18 C19 1.1(13) . . . . ?
C17 C18 C19 C14 0.2(13) . . . . ?
C13 C14 C19 C18 178.5(7) . . . . ?
C15 C14 C19 C18 -1.9(10) . . . . ?
C22 N3 C20 N4 -0.3(6) . . . . ?
Cd N3 C20 N4 169.7(3) . . . . ?
C21 N4 C20 N3 -0.7(6) . . . . ?
C23 N4 C20 N3 -175.1(5) . . . . ?
C20 N4 C21 C22 1.3(7) . . . . ?
C23 N4 C21 C22 175.9(5) . . . . ?
N4 C21 C22 N3 -1.6(8) . . . . ?
C20 N3 C22 C21 1.1(7) . . . . ?
Cd N3 C22 C21 -168.8(4) . . . . ?
C20 N4 C23 C24 -45.4(7) . . . . ?
C21 N4 C23 C24 141.2(6) . . . . ?
N4 C23 C24 C25 97.1(6) . . . . ?
N4 C23 C24 C30 -84.5(6) . . . 2_775 ?
C30 C24 C25 C26 178.4(5) 2_775 . . . ?
C23 C24 C25 C26 -3.2(8) . . . . ?
C30 C24 C25 C30 -1.2(8) 2_775 . . . ?
C23 C24 C25 C30 177.2(4) . . . . ?
C24 C25 C26 C27 179.4(5) . . . . ?
C30 C25 C26 C27 -1.0(8) . . . . ?
C25 C26 C27 C28 -0.1(9) . . . . ?
C26 C27 C28 C29 1.9(10) . . . . ?
C27 C28 C29 C30 -2.6(9) . . . . ?
C28 C29 C30 C24 -179.8(5) . . . 2_775 ?
C28 C29 C30 C25 1.5(8) . . . . ?
C24 C25 C30 C24 1.1(8) . . . 2_775 ?
C26 C25 C30 C24 -178.4(5) . . . 2_775 ?
C24 C25 C30 C29 179.9(5) . . . . ?
C26 C25 C30 C29 0.4(7) . . . . ?
Na1 O1S C11S N1S -145.9(9) . . . . ?
C13S N1S C11S O1S 0.7(11) . . . . ?
C12S N1S C11S O1S 179.8(7) . . . . ?
Na1 O2S C21S N2S 151.5(5) . . . . ?
C22S N2S C21S O2S -178.7(6) . . . . ?
C23S N2S C21S O2S 0.7(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 S1 0.822(19) 2.91(3) 3.690(4) 159(4) 1_655
O1W H1W1 O7 0.822(19) 1.940(19) 2.759(5) 174(5) 1_655
O1W H1W2 O2 0.816(19) 1.92(2) 2.715(5) 165(6) .
C9A H9AA O4 0.95 2.54 3.16(2) 122.5 1_565
C9B H9BA O4 0.95 2.59 3.17(3) 120.0 1_565
C10B H10B O2 0.95 2.66 3.45(2) 140.9 2_666
C21 H21A O6 0.95 2.29 3.220(7) 165.8 2_665
C23 H23B O6 0.99 2.47 3.370(6) 150.3 1_655
C13S H13A O3 0.98 2.40 3.172(9) 134.8 1_455
C13S H13C O7 0.98 2.49 3.463(8) 171.1 1_545

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1539775'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H30 Cd N5 O7 S2, H2 O'
_chemical_formula_sum            'C35 H32 Cd N5 O8 S2'
_chemical_formula_weight         827.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.134(2)
_cell_length_b                   11.560(2)
_cell_length_c                   17.570(4)
_cell_angle_alpha                99.98(3)
_cell_angle_beta                 104.00(3)
_cell_angle_gamma                108.19(3)
_cell_volume                     1826.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5534
_cell_measurement_theta_min      2.234
_cell_measurement_theta_max      21.237

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             842
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.769
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2 diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12661
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         29.141
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.740
_diffrn_measured_fraction_theta_full 0.787
_diffrn_reflns_Laue_measured_fraction_max 0.740
_diffrn_reflns_Laue_measured_fraction_full 0.787
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_point_group_measured_fraction_full 0.787
_reflns_number_total             7284
_reflns_number_gt                4262
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Shexlt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7284
_refine_ls_number_parameters     478
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.15385(4) 0.55487(3) 0.65410(2) 0.02649(11) Uani 1 1 d . . . . .
S1 S 0.34622(15) 0.41379(15) 0.79388(8) 0.0362(3) Uani 1 1 d . . . . .
S2 S -0.04179(13) 0.70009(11) 0.51686(7) 0.0246(3) Uani 1 1 d . . . . .
O11 O 0.2599(5) 0.4733(5) 0.7495(2) 0.0586(13) Uani 1 1 d . . . . .
O12 O 0.4773(5) 0.4342(6) 0.7765(2) 0.0688(15) Uani 1 1 d . . . . .
O13 O 0.2639(6) 0.2835(5) 0.7866(3) 0.0773(18) Uani 1 1 d . . . . .
O21 O 0.0483(4) 0.6682(3) 0.5800(2) 0.0391(10) Uani 1 1 d . . . . .
O22 O -0.1856(4) 0.6731(3) 0.5197(2) 0.0356(9) Uani 1 1 d . . . . .
O23 O -0.0349(4) 0.6457(3) 0.4393(2) 0.0361(9) Uani 1 1 d . . . . .
O1S O 0.3187(5) 0.7598(5) 0.7490(3) 0.0667(14) Uani 1 1 d . . . . .
O1WA O 0.1934(12) 0.9230(10) 0.8960(6) 0.093(3) Uani 0.581(7) 1 d D U P A 1
H1W1 H 0.163(7) 0.915(12) 0.8460(18) 0.139 Uiso 0.581(7) 1 d D U P A 1
H1W2 H 0.283(4) 0.967(11) 0.909(4) 0.139 Uiso 0.581(7) 1 d D U P A 1
O1WB O 0.3133(16) 0.9682(13) 1.0268(8) 0.093(3) Uani 0.419(7) 1 d D . P A 2
H1W3 H 0.226(4) 0.922(8) 1.008(4) 0.139 Uiso 0.419(7) 1 d D U P A 2
H1W4 H 0.332(7) 0.993(7) 0.988(2) 0.139 Uiso 0.419(7) 1 d D U P A 2
N1 N 0.3241(4) 0.5984(4) 0.5975(2) 0.0297(10) Uani 1 1 d . . . . .
N2 N 0.4507(5) 0.6746(4) 0.5241(3) 0.0310(10) Uani 1 1 d . . . . .
N3 N -0.0192(5) 0.5302(4) 0.7095(2) 0.0298(10) Uani 1 1 d . . . . .
N4 N -0.1541(5) 0.4633(4) 0.7815(2) 0.0327(11) Uani 1 1 d . . . . .
N1S N 0.5566(7) 0.8743(6) 0.7794(4) 0.0699(19) Uani 1 1 d . . . . .
C1 C 0.3292(6) 0.6585(5) 0.5419(3) 0.0323(13) Uani 1 1 d . . . . .
H1A H 0.2551 0.6870 0.5175 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4455(6) 0.5714(6) 0.6147(4) 0.0409(14) Uani 1 1 d . . . . .
H2A H 0.4695 0.5260 0.6527 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5273(6) 0.6184(6) 0.5699(3) 0.0423(15) Uani 1 1 d . . . . .
H3A H 0.6193 0.6137 0.5700 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4950(6) 0.7408(5) 0.4658(3) 0.0331(13) Uani 1 1 d . . . . .
H4A H 0.4270 0.6925 0.4105 0.040 Uiso 1 1 calc R U . . .
H4B H 0.5942 0.7439 0.4668 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4966(6) 0.8741(5) 0.4829(3) 0.0282(12) Uani 1 1 d . . . . .
C6 C 0.6145(6) 0.9687(5) 0.5427(3) 0.0315(12) Uani 1 1 d . . . . .
C7 C 0.6206(6) 1.0981(5) 0.5600(3) 0.0331(13) Uani 1 1 d . . . . .
C8 C 0.7480(7) 1.1922(6) 0.6180(3) 0.0419(15) Uani 1 1 d . . . . .
H8A H 0.7555 1.2778 0.6291 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8603(7) 1.1626(6) 0.6583(4) 0.0448(16) Uani 1 1 d . . . . .
H9A H 0.9461 1.2274 0.6963 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8488(6) 1.0352(6) 0.6435(4) 0.0433(15) Uani 1 1 d . . . . .
H10A H 0.9256 1.0151 0.6741 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7337(6) 0.9428(6) 0.5880(3) 0.0374(14) Uani 1 1 d . . . . .
H11A H 0.7309 0.8585 0.5784 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0310(5) 0.4751(5) 0.7677(3) 0.0283(12) Uani 1 1 d . . . . .
H12A H 0.0407 0.4475 0.7960 0.034 Uiso 1 1 calc R U . . .
C13 C -0.1453(6) 0.5549(6) 0.6853(3) 0.0381(14) Uani 1 1 d . . . . .
H13A H -0.1681 0.5949 0.6438 0.046 Uiso 1 1 calc R U . . .
C14 C -0.2286(6) 0.5142(6) 0.7294(3) 0.0410(15) Uani 1 1 d . . . . .
H14A H -0.3217 0.5190 0.7259 0.049 Uiso 1 1 calc R U . . .
C15 C -0.2094(6) 0.3969(6) 0.8378(3) 0.0431(15) Uani 1 1 d . . . . .
H15A H -0.2289 0.3057 0.8182 0.052 Uiso 1 1 calc R U . . .
H15B H -0.3027 0.4060 0.8394 0.052 Uiso 1 1 calc R U . . .
C16 C -0.1004(6) 0.4493(6) 0.9218(3) 0.0375(14) Uani 1 1 d . . . . .
C17 C -0.0069(7) 0.3884(6) 0.9481(3) 0.0396(15) Uani 1 1 d . . . . .
C18 C -0.0071(8) 0.2765(7) 0.8977(4) 0.0531(18) Uani 1 1 d . . . . .
H18A H -0.0745 0.2411 0.8440 0.064 Uiso 1 1 calc R U . . .
C19 C 0.0856(8) 0.2213(7) 0.9247(4) 0.060(2) Uani 1 1 d . . . . .
H19A H 0.0844 0.1476 0.8904 0.072 Uiso 1 1 calc R U . . .
C20 C 0.1842(8) 0.2721(8) 1.0037(5) 0.066(2) Uani 1 1 d . . . . .
H20A H 0.2492 0.2315 1.0224 0.080 Uiso 1 1 calc R U . . .
C21 C 0.1901(7) 0.3769(7) 1.0542(4) 0.0491(17) Uani 1 1 d . . . . .
H21A H 0.2583 0.4086 1.1077 0.059 Uiso 1 1 calc R U . . .
C22 C 0.0966(6) 0.4394(6) 1.0286(3) 0.0362(14) Uani 1 1 d . . . . .
C23 C 0.3957(6) 0.4988(5) 0.8968(3) 0.0314(13) Uani 1 1 d . . . . .
C24 C 0.3583(6) 0.6011(6) 0.9135(3) 0.0416(15) Uani 1 1 d . . . . .
H24A H 0.3039 0.6236 0.8703 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3993(7) 0.6733(6) 0.9936(3) 0.0429(15) Uani 1 1 d . . . . .
H25A H 0.3710 0.7438 1.0049 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4799(6) 0.6432(5) 1.0557(3) 0.0391(15) Uani 1 1 d . . . . .
H26A H 0.5088 0.6942 1.1099 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5213(5) 0.5378(5) 1.0410(3) 0.0275(12) Uani 1 1 d . . . . .
C28 C 0.0370(5) 0.8663(4) 0.5361(3) 0.0236(11) Uani 1 1 d . . . . .
C29 C 0.1565(6) 0.9307(5) 0.6023(3) 0.0322(13) Uani 1 1 d . . . . .
H29A H 0.2016 0.8860 0.6335 0.039 Uiso 1 1 calc R U . . .
C30 C 0.2139(7) 1.0633(5) 0.6248(3) 0.0405(15) Uani 1 1 d . . . . .
H30A H 0.2982 1.1075 0.6713 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1512(5) 1.1298(5) 0.5816(3) 0.0285(12) Uani 1 1 d . . . . .
H31A H 0.1894 1.2196 0.5990 0.034 Uiso 1 1 calc R U . . .
C32 C 0.0308(5) 1.0661(4) 0.5116(3) 0.0226(10) Uani 1 1 d . . . . .
C1S C 0.4489(8) 0.7764(8) 0.7743(4) 0.067(2) Uani 1 1 d . . . . .
C2S C 0.5340(11) 0.9830(10) 0.7565(7) 0.123(4) Uani 1 1 d . . . . .
H2SA H 0.4292 0.9623 0.7311 0.184 Uiso 1 1 calc R U . . .
H2SB H 0.5863 1.0058 0.7179 0.184 Uiso 1 1 calc R U . . .
H2SC H 0.5714 1.0545 0.8052 0.184 Uiso 1 1 calc R U . . .
C3S C 0.7061(8) 0.8775(10) 0.8068(6) 0.103(3) Uani 1 1 d . . . . .
H3SA H 0.7040 0.7963 0.8169 0.155 Uiso 1 1 calc R U . . .
H3SB H 0.7622 0.9454 0.8572 0.155 Uiso 1 1 calc R U . . .
H3SC H 0.7524 0.8930 0.7647 0.155 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd N1 2.163(4) . ?
Cd N3 2.171(4) . ?
Cd O11 2.273(4) . ?
Cd O21 2.313(3) . ?
Cd O23 2.345(4) 2_566 ?
Cd O1S 2.449(5) . ?
S1 O12 1.392(5) . ?
S1 O13 1.441(5) . ?
S1 O11 1.441(4) . ?
S1 C23 1.768(5) . ?
S2 O22 1.408(4) . ?
S2 O23 1.427(4) . ?
S2 O21 1.436(4) . ?
S2 C28 1.769(5) . ?
O23 Cd 2.345(4) 2_566 ?
O1S C1S 1.227(8) . ?
O1WA H1W1 0.834(19) . ?
O1WA H1W2 0.84(2) . ?
O1WB H1W3 0.82(2) . ?
O1WB H1W4 0.83(2) . ?
N1 C1 1.295(6) . ?
N1 C2 1.340(7) . ?
N2 C1 1.309(7) . ?
N2 C3 1.367(7) . ?
N2 C4 1.453(6) . ?
N3 C12 1.304(6) . ?
N3 C13 1.379(7) . ?
N4 C12 1.298(7) . ?
N4 C14 1.372(7) . ?
N4 C15 1.464(6) . ?
N1S C1S 1.275(9) . ?
N1S C2S 1.451(11) . ?
N1S C3S 1.461(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.335(8) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.513(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.380(7) . ?
C5 C7 1.404(7) 2_676 ?
C6 C11 1.424(8) . ?
C6 C7 1.453(8) . ?
C7 C5 1.404(7) 2_676 ?
C7 C8 1.411(7) . ?
C8 C9 1.361(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.413(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.328(8) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.315(7) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.500(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.387(8) . ?
C16 C22 1.408(8) 2_567 ?
C17 C22 1.434(7) . ?
C17 C18 1.434(9) . ?
C18 C19 1.334(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.396(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.348(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.399(9) . ?
C21 H21A 0.9500 . ?
C22 C16 1.408(8) 2_567 ?
C23 C24 1.357(8) . ?
C23 C27 1.420(7) 2_667 ?
C24 C25 1.395(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.362(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.411(8) . ?
C26 H26A 0.9500 . ?
C27 C23 1.420(7) 2_667 ?
C27 C27 1.433(10) 2_667 ?
C28 C29 1.352(7) . ?
C28 C32 1.438(6) 2_576 ?
C29 C30 1.402(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.359(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.393(6) . ?
C31 H31A 0.9500 . ?
C32 C32 1.399(9) 2_576 ?
C32 C28 1.438(6) 2_576 ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 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
N1 Cd N3 173.87(16) . . ?
N1 Cd O11 98.17(16) . . ?
N3 Cd O11 86.56(16) . . ?
N1 Cd O21 87.75(15) . . ?
N3 Cd O21 86.91(15) . . ?
O11 Cd O21 168.15(16) . . ?
N1 Cd O23 90.43(15) . 2_566 ?
N3 Cd O23 93.37(15) . 2_566 ?
O11 Cd O23 91.25(16) . 2_566 ?
O21 Cd O23 99.00(13) . 2_566 ?
N1 Cd O1S 80.82(17) . . ?
N3 Cd O1S 95.83(17) . . ?
O11 Cd O1S 84.57(18) . . ?
O21 Cd O1S 86.26(16) . . ?
O23 Cd O1S 169.64(16) 2_566 . ?
O12 S1 O13 114.5(4) . . ?
O12 S1 O11 111.3(3) . . ?
O13 S1 O11 113.0(3) . . ?
O12 S1 C23 105.7(3) . . ?
O13 S1 C23 107.5(3) . . ?
O11 S1 C23 104.0(3) . . ?
O22 S2 O23 113.6(2) . . ?
O22 S2 O21 113.2(2) . . ?
O23 S2 O21 110.4(3) . . ?
O22 S2 C28 105.9(2) . . ?
O23 S2 C28 107.3(2) . . ?
O21 S2 C28 105.9(2) . . ?
S1 O11 Cd 164.3(3) . . ?
S2 O21 Cd 162.1(2) . . ?
S2 O23 Cd 134.1(2) . 2_566 ?
C1S O1S Cd 117.2(5) . . ?
H1W1 O1WA H1W2 103(3) . . ?
H1W3 O1WB H1W4 104(3) . . ?
C1 N1 C2 107.2(5) . . ?
C1 N1 Cd 126.2(4) . . ?
C2 N1 Cd 126.6(4) . . ?
C1 N2 C3 107.8(4) . . ?
C1 N2 C4 125.6(5) . . ?
C3 N2 C4 126.6(5) . . ?
C12 N3 C13 106.2(4) . . ?
C12 N3 Cd 125.6(4) . . ?
C13 N3 Cd 127.9(3) . . ?
C12 N4 C14 108.3(4) . . ?
C12 N4 C15 125.6(5) . . ?
C14 N4 C15 125.9(5) . . ?
C1S N1S C2S 121.2(7) . . ?
C1S N1S C3S 120.2(7) . . ?
C2S N1S C3S 118.6(7) . . ?
N1 C1 N2 110.5(5) . . ?
N1 C1 H1A 124.8 . . ?
N2 C1 H1A 124.8 . . ?
C3 C2 N1 109.2(5) . . ?
C3 C2 H2A 125.4 . . ?
N1 C2 H2A 125.4 . . ?
C2 C3 N2 105.4(5) . . ?
C2 C3 H3A 127.3 . . ?
N2 C3 H3A 127.3 . . ?
N2 C4 C5 113.2(4) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C7 120.0(5) . 2_676 ?
C6 C5 C4 119.0(5) . . ?
C7 C5 C4 121.0(5) 2_676 . ?
C5 C6 C11 121.2(5) . . ?
C5 C6 C7 120.5(5) . . ?
C11 C6 C7 118.3(5) . . ?
C5 C7 C8 122.6(5) 2_676 . ?
C5 C7 C6 119.5(5) 2_676 . ?
C8 C7 C6 117.9(5) . . ?
C9 C8 C7 121.3(6) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C10 119.8(6) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C11 C10 C9 121.8(6) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C6 120.7(6) . . ?
C10 C11 H11A 119.6 . . ?
C6 C11 H11A 119.6 . . ?
N4 C12 N3 110.7(5) . . ?
N4 C12 H12A 124.7 . . ?
N3 C12 H12A 124.7 . . ?
C14 C13 N3 108.7(5) . . ?
C14 C13 H13A 125.6 . . ?
N3 C13 H13A 125.6 . . ?
C13 C14 N4 106.2(5) . . ?
C13 C14 H14A 126.9 . . ?
N4 C14 H14A 126.9 . . ?
N4 C15 C16 110.7(4) . . ?
N4 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C22 122.2(5) . 2_567 ?
C17 C16 C15 119.8(6) . . ?
C22 C16 C15 118.0(5) 2_567 . ?
C16 C17 C22 119.2(6) . . ?
C16 C17 C18 122.9(5) . . ?
C22 C17 C18 117.9(6) . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 119.9(7) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C21 C20 C19 122.0(7) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C20 C21 C22 120.5(6) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C21 C22 C16 122.9(5) . 2_567 ?
C21 C22 C17 118.6(6) . . ?
C16 C22 C17 118.5(5) 2_567 . ?
C24 C23 C27 122.0(5) . 2_667 ?
C24 C23 S1 118.4(4) . . ?
C27 C23 S1 119.5(5) 2_667 . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 121.2(5) . . ?
C25 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
C26 C27 C23 123.9(5) . 2_667 ?
C26 C27 C27 119.0(5) . 2_667 ?
C23 C27 C27 117.1(6) 2_667 2_667 ?
C29 C28 C32 120.0(4) . 2_576 ?
C29 C28 S2 118.0(4) . . ?
C32 C28 S2 121.7(3) 2_576 . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C31 C30 C29 121.3(5) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.4 . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C31 C32 C32 120.2(5) . 2_576 ?
C31 C32 C28 121.3(4) . 2_576 ?
C32 C32 C28 118.5(5) 2_576 2_576 ?
O1S C1S N1S 126.5(8) . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 S1 O11 Cd 31.6(13) . . . . ?
O13 S1 O11 Cd -98.9(12) . . . . ?
C23 S1 O11 Cd 144.9(12) . . . . ?
O22 S2 O21 Cd 79.2(9) . . . . ?
O23 S2 O21 Cd -49.3(9) . . . . ?
C28 S2 O21 Cd -165.1(8) . . . . ?
O22 S2 O23 Cd -45.9(4) . . . 2_566 ?
O21 S2 O23 Cd 82.5(3) . . . 2_566 ?
C28 S2 O23 Cd -162.6(3) . . . 2_566 ?
C2 N1 C1 N2 -1.7(6) . . . . ?
Cd N1 C1 N2 176.7(3) . . . . ?
C3 N2 C1 N1 1.5(6) . . . . ?
C4 N2 C1 N1 -178.4(5) . . . . ?
C1 N1 C2 C3 1.3(7) . . . . ?
Cd N1 C2 C3 -177.0(4) . . . . ?
N1 C2 C3 N2 -0.4(7) . . . . ?
C1 N2 C3 C2 -0.6(6) . . . . ?
C4 N2 C3 C2 179.3(5) . . . . ?
C1 N2 C4 C5 55.0(7) . . . . ?
C3 N2 C4 C5 -124.9(6) . . . . ?
N2 C4 C5 C6 79.8(6) . . . . ?
N2 C4 C5 C7 -99.1(5) . . . 2_676 ?
C7 C5 C6 C11 179.0(5) 2_676 . . . ?
C4 C5 C6 C11 0.1(7) . . . . ?
C7 C5 C6 C7 -1.8(8) 2_676 . . . ?
C4 C5 C6 C7 179.2(4) . . . . ?
C5 C6 C7 C5 1.8(8) . . . 2_676 ?
C11 C6 C7 C5 -179.0(5) . . . 2_676 ?
C5 C6 C7 C8 -176.0(5) . . . . ?
C11 C6 C7 C8 3.2(7) . . . . ?
C5 C7 C8 C9 -179.6(5) 2_676 . . . ?
C6 C7 C8 C9 -1.8(8) . . . . ?
C7 C8 C9 C10 -1.3(9) . . . . ?
C8 C9 C10 C11 3.4(9) . . . . ?
C9 C10 C11 C6 -1.9(9) . . . . ?
C5 C6 C11 C10 177.8(5) . . . . ?
C7 C6 C11 C10 -1.4(8) . . . . ?
C14 N4 C12 N3 -0.3(6) . . . . ?
C15 N4 C12 N3 174.7(5) . . . . ?
C13 N3 C12 N4 0.2(6) . . . . ?
Cd N3 C12 N4 -173.2(3) . . . . ?
C12 N3 C13 C14 -0.1(7) . . . . ?
Cd N3 C13 C14 173.1(4) . . . . ?
N3 C13 C14 N4 -0.1(7) . . . . ?
C12 N4 C14 C13 0.2(7) . . . . ?
C15 N4 C14 C13 -174.7(5) . . . . ?
C12 N4 C15 C16 55.9(7) . . . . ?
C14 N4 C15 C16 -130.0(6) . . . . ?
N4 C15 C16 C17 -98.1(6) . . . . ?
N4 C15 C16 C22 81.5(6) . . . 2_567 ?
C22 C16 C17 C22 0.5(8) 2_567 . . . ?
C15 C16 C17 C22 -179.9(5) . . . . ?
C22 C16 C17 C18 -178.6(5) 2_567 . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C16 C17 C18 C19 179.3(6) . . . . ?
C22 C17 C18 C19 0.2(9) . . . . ?
C17 C18 C19 C20 0.5(10) . . . . ?
C18 C19 C20 C21 -0.4(11) . . . . ?
C19 C20 C21 C22 -0.3(11) . . . . ?
C20 C21 C22 C16 -178.5(6) . . . 2_567 ?
C20 C21 C22 C17 1.0(9) . . . . ?
C16 C17 C22 C21 179.9(5) . . . . ?
C18 C17 C22 C21 -1.0(8) . . . . ?
C16 C17 C22 C16 -0.5(8) . . . 2_567 ?
C18 C17 C22 C16 178.6(5) . . . 2_567 ?
O12 S1 C23 C24 112.2(5) . . . . ?
O13 S1 C23 C24 -125.1(5) . . . . ?
O11 S1 C23 C24 -5.1(5) . . . . ?
O12 S1 C23 C27 -64.9(5) . . . 2_667 ?
O13 S1 C23 C27 57.8(5) . . . 2_667 ?
O11 S1 C23 C27 177.9(4) . . . 2_667 ?
C27 C23 C24 C25 -0.9(9) 2_667 . . . ?
S1 C23 C24 C25 -177.9(5) . . . . ?
C23 C24 C25 C26 1.3(9) . . . . ?
C24 C25 C26 C27 -1.2(9) . . . . ?
C25 C26 C27 C23 -179.6(5) . . . 2_667 ?
C25 C26 C27 C27 0.7(9) . . . 2_667 ?
O22 S2 C28 C29 119.1(4) . . . . ?
O23 S2 C28 C29 -119.3(4) . . . . ?
O21 S2 C28 C29 -1.4(5) . . . . ?
O22 S2 C28 C32 -54.6(5) . . . 2_576 ?
O23 S2 C28 C32 67.0(5) . . . 2_576 ?
O21 S2 C28 C32 -175.1(4) . . . 2_576 ?
C32 C28 C29 C30 0.4(8) 2_576 . . . ?
S2 C28 C29 C30 -173.4(5) . . . . ?
C28 C29 C30 C31 0.4(9) . . . . ?
C29 C30 C31 C32 -2.4(9) . . . . ?
C30 C31 C32 C32 3.7(9) . . . 2_576 ?
C30 C31 C32 C28 -179.3(5) . . . 2_576 ?
Cd O1S C1S N1S 134.6(8) . . . . ?
C2S N1S C1S O1S 1.8(14) . . . . ?
C3S N1S C1S O1S -176.7(9) . . . . ?

_refine_diff_density_max         0.856
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1539778'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H17 N2 O7 S Zn'
_chemical_formula_sum            'C30 H17 N4 O7 S Zn'
_chemical_formula_weight         642.90

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   10.1841(19)
_cell_length_b                   21.484(4)
_cell_length_c                   10.4012(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.300(6)
_cell_angle_gamma                90
_cell_volume                     2239.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5822
_cell_measurement_theta_min      2.242
_cell_measurement_theta_max      25.507

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_F_000             654
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2 CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33961
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5661
_reflns_number_gt                3390
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+3.3291P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5661
_refine_ls_number_parameters     429
_refine_ls_number_restraints     1422
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.006(2) 0.250000 0.498(2) 0.0434(2) Uani 0.614(6) 2 d S TU P A 1
S1 S 0.4057(10) 0.2605(7) -0.0185(14) 0.0629(17) Uani 0.307(3) 1 d D U P A 1
O1 O 0.128(3) 0.250000 0.373(5) 0.0488(15) Uani 0.614(6) 2 d S TU P A 1
O2 O 0.272(3) 0.2622(12) 0.557(3) 0.051(3) Uani 0.307(3) 1 d . U P A 1
O3 O 0.7602(14) 0.2577(15) 0.5597(13) 0.043(3) Uani 0.307(3) 1 d . U P A 1
O4 O 0.833(4) 0.250000 0.367(3) 0.037(2) Uani 0.614(6) 2 d S TU P A 1
O5 O 0.4947(9) 0.2140(6) -0.0602(10) 0.070(2) Uani 0.307(3) 1 d D U P A 1
O6 O 0.2626(7) 0.250000 -0.0589(10) 0.065(2) Uani 0.614(6) 2 d DS TU P A 1
O7 O 0.4388(10) 0.3245(6) -0.0474(11) 0.075(2) Uani 0.307(3) 1 d D U P A 1
N1 N 0.028(3) 0.3334(9) 0.592(2) 0.055(2) Uani 0.614(6) 1 d . U P A 1
N2 N 0.1124(9) 0.4082(5) 0.7315(8) 0.0630(18) Uani 0.614(6) 1 d . U P A 1
C1 C 0.254(2) 0.250000 0.4430(17) 0.0496(19) Uani 0.614(6) 2 d S TU P A 1
C2 C 0.3629(16) 0.250000 0.3637(15) 0.0535(17) Uani 0.614(6) 2 d GS TU P A 1
C3 C 0.4952(19) 0.2541(18) 0.4261(12) 0.050(2) Uani 0.614(6) 2 d G TU P A 1
H3 H 0.516834 0.252298 0.516689 0.060 Uiso 0.614(6) 2 d R U P A 1
C4 C 0.5970(14) 0.253(2) 0.3533(14) 0.0477(19) Uani 0.614(6) 2 d G TU P A 1
C5 C 0.5666(11) 0.248(2) 0.2180(13) 0.051(2) Uani 0.614(6) 2 d G TU P A 1
H5 H 0.634232 0.242177 0.169396 0.061 Uiso 0.307(3) 1 d R U P A 1
C6 C 0.4343(12) 0.244(2) 0.1556(12) 0.054(2) Uani 0.307(3) 1 d G U P A 1
C7 C 0.3324(11) 0.2450(19) 0.2284(15) 0.054(2) Uani 0.307(3) 1 d G U P A 1
H7A H 0.241230 0.242169 0.185793 0.064 Uiso 0.307(3) 1 d R U P A 1
C8 C 0.7402(19) 0.250000 0.4427(14) 0.042(2) Uani 0.614(6) 2 d S TU P A 1
C9 C -0.0334(10) 0.3892(5) 0.5573(9) 0.062(2) Uani 0.614(6) 1 d . U P A 1
H9A H -0.100263 0.394857 0.484790 0.075 Uiso 0.614(6) 1 calc R U P A 1
C10 C 0.0157(9) 0.4350(5) 0.6419(8) 0.0659(19) Uani 0.614(6) 1 d . U P A 1
H10A H -0.011413 0.476346 0.639053 0.079 Uiso 0.614(6) 1 calc R U P A 1
C11 C 0.119(2) 0.3478(10) 0.701(2) 0.057(2) Uani 0.614(6) 1 d . U P A 1
H11A H 0.177415 0.319397 0.747376 0.069 Uiso 0.614(6) 1 calc R U P A 1
C13 C 0.1962(10) 0.4412(5) 0.8458(9) 0.068(2) Uani 0.614(6) 1 d . U P A 1
C14 C 0.1025(12) 0.4706(7) 0.9250(10) 0.059(2) Uani 0.614(6) 1 d . U P A 1
C15 C 0.0502(7) 0.5372(2) 0.9156(7) 0.0616(17) Uani 0.614(6) 1 d G U P A 1
C16 C 0.1093(6) 0.5733(3) 0.8307(6) 0.0704(18) Uani 0.614(6) 1 d G U P A 1
H16A H 0.169436 0.555324 0.784088 0.084 Uiso 0.614(6) 1 calc R U P A 1
C17 C 0.0784(7) 0.6362(3) 0.8153(5) 0.0750(19) Uani 0.614(6) 1 d G U P A 1
H17A H 0.117887 0.660292 0.758449 0.090 Uiso 0.614(6) 1 calc R U P A 1
C18 C -0.0115(7) 0.6630(2) 0.8849(5) 0.0712(19) Uani 0.614(6) 1 d G U P A 1
H18A H -0.032185 0.705092 0.874611 0.085 Uiso 0.614(6) 1 calc R U P A 1
C19 C -0.0706(6) 0.6270(3) 0.9698(5) 0.0645(18) Uani 0.614(6) 1 d G U P A 1
H19A H -0.130709 0.644924 1.016413 0.077 Uiso 0.614(6) 1 calc R U P A 1
C20 C -0.0397(6) 0.5641(3) 0.9852(6) 0.0515(16) Uani 0.614(6) 1 d G U P A 1
Zn1A Zn 0.006(3) 0.250000 0.498(4) 0.0434(2) Uani 0.386(6) 2 d S TU P A 2
S1A S 0.4125(16) 0.2688(8) -0.013(2) 0.064(2) Uani 0.193(3) 1 d D U P A 2
O1A O 0.137(5) 0.250000 0.371(8) 0.0488(15) Uani 0.386(6) 2 d S TU P A 2
O2A O 0.283(5) 0.250000 0.561(5) 0.043(5) Uani 0.386(6) 2 d S TU P A 2
O3A O 0.744(3) 0.2778(13) 0.549(2) 0.047(3) Uani 0.193(3) 1 d . U P A 2
O4A O 0.834(7) 0.250000 0.380(5) 0.038(3) Uani 0.386(6) 2 d S TU P A 2
O5A O 0.5326(10) 0.250000 -0.0609(12) 0.062(2) Uani 0.386(6) 2 d DS TU P A 2
O6A O 0.2990(14) 0.2261(8) -0.057(2) 0.069(3) Uani 0.193(3) 1 d D U P A 2
O7A O 0.3790(14) 0.3326(7) -0.0522(16) 0.071(3) Uani 0.193(3) 1 d D U P A 2
N1A N 0.022(4) 0.3242(15) 0.603(4) 0.054(2) Uani 0.386(6) 1 d . U P A 2
N2A N 0.0784(15) 0.3924(8) 0.7550(14) 0.064(2) Uani 0.386(6) 1 d . U P A 2
C1A C 0.243(4) 0.250000 0.426(3) 0.051(2) Uani 0.386(6) 2 d S TU P A 2
C2A C 0.360(3) 0.250000 0.354(3) 0.053(2) Uani 0.386(6) 2 d GS TU P A 2
C3A C 0.487(3) 0.250(3) 0.4281(19) 0.051(2) Uani 0.386(6) 2 d G TU P A 2
H3A H 0.492134 0.230514 0.514445 0.061 Uiso 0.193(3) 1 d R U P A 2
C4A C 0.598(2) 0.249(4) 0.367(2) 0.048(2) Uani 0.386(6) 2 d G TU P A 2
C5A C 0.5821(19) 0.249(3) 0.233(2) 0.050(2) Uani 0.386(6) 2 d G TU P A 2
H5A H 0.656709 0.248222 0.191257 0.060 Uiso 0.386(6) 2 d R U P A 2
C6A C 0.455(2) 0.259(3) 0.159(2) 0.055(2) Uani 0.193(3) 1 d G U P A 2
C7A C 0.344(2) 0.260(2) 0.219(3) 0.054(2) Uani 0.193(3) 1 d G U P A 2
H7AA H 0.258504 0.272865 0.170685 0.065 Uiso 0.193(3) 1 d R U P A 2
C8A C 0.734(4) 0.2634(15) 0.423(3) 0.044(2) Uani 0.193(3) 1 d . U P A 2
C9A C -0.0672(17) 0.3723(9) 0.5812(17) 0.068(3) Uani 0.386(6) 1 d . U P A 2
H9AA H -0.141165 0.373337 0.514237 0.081 Uiso 0.386(6) 1 calc R U P A 2
C10A C -0.0338(15) 0.4175(9) 0.6687(14) 0.071(3) Uani 0.386(6) 1 d . U P A 2
H10B H -0.073943 0.456139 0.672611 0.086 Uiso 0.386(6) 1 calc R U P A 2
C11A C 0.105(4) 0.3373(15) 0.707(4) 0.058(3) Uani 0.386(6) 1 d . U P A 2
H11B H 0.174395 0.311507 0.744993 0.069 Uiso 0.386(6) 1 calc R U P A 2
C13A C 0.1620(17) 0.4233(8) 0.8736(14) 0.065(2) Uani 0.386(6) 1 d . U P A 2
C14A C 0.070(2) 0.4633(11) 0.9465(19) 0.064(2) Uani 0.386(6) 1 d . U P A 2
C15A C 0.0915(12) 0.5289(4) 0.9091(12) 0.062(2) Uani 0.386(6) 1 d G U P A 2
C16A C 0.1643(11) 0.5558(4) 0.8225(10) 0.070(2) Uani 0.386(6) 1 d G U P A 2
H16B H 0.219564 0.531228 0.781294 0.084 Uiso 0.386(6) 1 calc R U P A 2
C17A C 0.1546(11) 0.6193(5) 0.7977(8) 0.071(2) Uani 0.386(6) 1 d G U P A 2
H17B H 0.203314 0.637309 0.739786 0.085 Uiso 0.386(6) 1 calc R U P A 2
C18A C 0.0720(12) 0.6560(4) 0.8593(9) 0.066(2) Uani 0.386(6) 1 d G U P A 2
H18B H 0.065517 0.698532 0.842697 0.079 Uiso 0.386(6) 1 calc R U P A 2
C19A C -0.0008(10) 0.6291(5) 0.9459(9) 0.065(2) Uani 0.386(6) 1 d G U P A 2
H19B H -0.056030 0.653675 0.987115 0.078 Uiso 0.386(6) 1 calc R U P A 2
C20A C 0.0089(11) 0.5656(5) 0.9707(11) 0.063(2) Uani 0.386(6) 1 d G U P A 2


_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
Zn1 O1 1.95(5) . ?
Zn1 O4 2.03(5) 1_455 ?
Zn1 N1 2.03(2) . ?
Zn1 N1 2.03(2) 4_565 ?
S1 S1 0.45(3) 4_565 ?
S1 O5 1.204(14) 4_565 ?
S1 O7 1.459(15) . ?
S1 O6 1.460(10) . ?
S1 O5 1.466(13) . ?
S1 C6 1.82(2) . ?
S1 O7 1.89(2) 4_565 ?
O1 C1 1.35(5) . ?
O2 O2 0.52(5) 4_565 ?
O2 C1 1.20(4) . ?
O3 O3 0.33(6) 4_565 ?
O3 C8 1.209(19) . ?
O4 C8 1.33(4) . ?
O5 O7 1.027(17) 4_565 ?
O5 O5 1.54(3) 4_565 ?
N1 C11 1.36(3) . ?
N1 C9 1.37(2) . ?
N2 C11 1.34(2) . ?
N2 C10 1.356(11) . ?
N2 C13 1.511(11) . ?
C1 C2 1.50(3) . ?
C2 C3 1.3900 . ?
C2 C7 1.3899 . ?
C3 C4 1.3899 . ?
C3 H3 0.9289 . ?
C3 H3 0.938(19) 4_565 ?
C4 C5 1.3899 . ?
C4 C8 1.58(2) . ?
C5 C6 1.3900 . ?
C5 H5 0.9330 . ?
C5 H5 0.95(3) 4_565 ?
C6 C7 1.3899 . ?
C7 H7A 0.9569 . ?
C7 H7A 0.99(4) 4_565 ?
C9 C10 1.354(13) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C13 C14 1.506(15) . ?
C14 C20 1.432(13) 3_567 ?
C14 C15 1.524(16) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9300 . ?
Zn1A N1A 1.92(4) . ?
Zn1A N1A 1.92(4) 4_565 ?
Zn1A O4A 1.95(8) 1_455 ?
Zn1A O1A 2.04(8) . ?
S1A S1A 0.81(3) 4_565 ?
S1A O6A 1.168(19) 4_565 ?
S1A O7A 1.452(17) . ?
S1A O5A 1.459(16) . ?
S1A O6A 1.482(16) . ?
S1A C6A 1.77(3) . ?
S1A C6A 1.86(3) 4_565 ?
O1A C1A 1.13(8) . ?
O2A C1A 1.39(6) . ?
O3A O3A 1.20(6) 4_565 ?
O3A C8A 1.34(4) . ?
O3A C8A 1.57(4) 4_565 ?
O4A C8A 1.22(8) 4_565 ?
O4A C8A 1.22(8) . ?
O6A O6A 1.03(3) 4_565 ?
O6A O7A 1.50(3) 4_565 ?
N1A C11A 1.28(4) . ?
N1A C9A 1.37(4) . ?
N2A C11A 1.33(4) . ?
N2A C10A 1.426(19) . ?
N2A C13A 1.520(18) . ?
C1A C2A 1.51(4) . ?
C1A C2A 1.51(4) 4_565 ?
C2A C2A 0.0001 4_565 ?
C2A C3A 1.3817 4_565 ?
C2A C3A 1.3817 . ?
C2A C7A 1.3981 . ?
C2A C7A 1.398(13) 4_565 ?
C3A C3A 0.01(12) 4_565 ?
C3A C4A 1.3900 . ?
C3A C4A 1.390(4) 4_565 ?
C3A H3A 0.9818 . ?
C4A C4A 0.04(18) 4_565 ?
C4A C5A 1.382(5) 4_565 ?
C4A C5A 1.3813 . ?
C4A C8A 1.42(5) 4_565 ?
C4A C8A 1.43(5) . ?
C5A C5A 0.06(15) 4_565 ?
C5A C6A 1.3990 . ?
C5A C6A 1.391(13) 4_565 ?
C5A H5A 0.9389 . ?
C6A C6A 0.39(11) 4_565 ?
C6A C7A 1.3900 . ?
C6A C7A 1.45(2) 4_565 ?
C7A C7A 0.41(9) 4_565 ?
C7A H7AA 0.9693 . ?
C8A C8A 0.57(6) 4_565 ?
C9A C10A 1.33(2) . ?
C9A H9AA 0.9300 . ?
C10A H10B 0.9300 . ?
C11A H11B 0.9300 . ?
C13A C14A 1.56(2) . ?
C14A C20A 1.42(2) 3_567 ?
C14A C15A 1.49(3) . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16B 0.9300 . ?
C17A C18A 1.3900 . ?
C17A H17B 0.9300 . ?
C18A C19A 1.3900 . ?
C18A H18B 0.9300 . ?
C19A C20A 1.3900 . ?
C19A H19B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 97.7(19) . 1_455 ?
O1 Zn1 N1 107.0(11) . . ?
O4 Zn1 N1 109.3(10) 1_455 . ?
O1 Zn1 N1 107.0(11) . 4_565 ?
O4 Zn1 N1 109.3(10) 1_455 4_565 ?
N1 Zn1 N1 123.4(16) . 4_565 ?
S1 S1 O5 117.0(10) 4_565 4_565 ?
S1 S1 O7 160.4(7) 4_565 . ?
O5 S1 O7 44.1(9) 4_565 . ?
S1 S1 O6 81.1(6) 4_565 . ?
O5 S1 O6 138.1(13) 4_565 . ?
O7 S1 O6 110.0(9) . . ?
S1 S1 O5 47.1(7) 4_565 . ?
O5 S1 O5 69.9(13) 4_565 . ?
O7 S1 O5 113.7(11) . . ?
O6 S1 O5 116.6(10) . . ?
S1 S1 C6 78.7(17) 4_565 . ?
O5 S1 C6 116.8(12) 4_565 . ?
O7 S1 C6 112.8(18) . . ?
O6 S1 C6 103.3(10) . . ?
O5 S1 C6 99.5(15) . . ?
S1 S1 O7 15.0(5) 4_565 4_565 ?
O5 S1 O7 102.3(12) 4_565 4_565 ?
O7 S1 O7 145.3(12) . 4_565 ?
O6 S1 O7 90.1(8) . 4_565 ?
O5 S1 O7 32.6(6) . 4_565 ?
C6 S1 O7 88.2(18) . 4_565 ?
C1 O1 Zn1 107(3) . . ?
O2 O2 C1 77.4(13) 4_565 . ?
O3 O3 C8 82.1(15) 4_565 . ?
C8 O4 Zn1 103(2) . 1_655 ?
O7 O5 S1 81.3(9) 4_565 4_565 ?
O7 O5 S1 97.1(10) 4_565 . ?
S1 O5 S1 16.0(11) 4_565 . ?
O7 O5 O5 143.7(8) 4_565 4_565 ?
S1 O5 O5 63.0(10) 4_565 4_565 ?
S1 O5 O5 47.0(7) . 4_565 ?
S1 O6 S1 17.8(12) 4_565 . ?
O5 O7 S1 54.6(8) 4_565 . ?
O5 O7 S1 50.3(8) 4_565 4_565 ?
S1 O7 S1 4.6(3) . 4_565 ?
C11 N1 C9 103.3(15) . . ?
C11 N1 Zn1 126.9(16) . . ?
C9 N1 Zn1 129.6(15) . . ?
C11 N2 C10 107.7(11) . . ?
C11 N2 C13 126.8(11) . . ?
C10 N2 C13 125.5(9) . . ?
O2 C1 O2 25(3) . 4_565 ?
O2 C1 O1 120(3) . . ?
O2 C1 O1 120(3) 4_565 . ?
O2 C1 C2 123(2) . . ?
O2 C1 C2 123(2) 4_565 . ?
O1 C1 C2 115(2) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.6(11) . . ?
C7 C2 C1 120.4(11) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.6(12) . 4_565 ?
C4 C3 H3 118.7(8) . 4_565 ?
H3 C3 H3 6.0 . 4_565 ?
C3 C4 C5 120.0 . . ?
C3 C4 C8 112.3(12) . . ?
C5 C4 C8 127.3(13) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.0(4) . 4_565 ?
C4 C5 H5 118.1(16) . 4_565 ?
H5 C5 H5 20.6 . 4_565 ?
C7 C6 C5 120.0 . . ?
C7 C6 S1 123.5(7) . 4_565 ?
C5 C6 S1 116.5(7) . 4_565 ?
C7 C6 S1 122.5(8) . . ?
C5 C6 S1 115.0(10) . . ?
S1 C6 S1 14.4(9) 4_565 . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.3 . . ?
C2 C7 H7A 119.7 . . ?
C6 C7 H7A 119.4(10) . 4_565 ?
C2 C7 H7A 116.8(17) . 4_565 ?
H7A C7 H7A 19.7 . 4_565 ?
O3 C8 O3 16(3) . 4_565 ?
O3 C8 O4 126(2) . . ?
O3 C8 O4 126(2) 4_565 . ?
O3 C8 C4 123.8(17) . . ?
O3 C8 C4 124.6(17) 4_565 . ?
O4 C8 C4 109(2) . . ?
C10 C9 N1 111.5(11) . . ?
C10 C9 H9A 124.3 . . ?
N1 C9 H9A 124.3 . . ?
C9 C10 N2 106.1(9) . . ?
C9 C10 H10A 127.0 . . ?
N2 C10 H10A 127.0 . . ?
N2 C11 N1 111.5(16) . . ?
N2 C11 H11A 124.3 . . ?
N1 C11 H11A 124.3 . . ?
C14 C13 N2 107.6(8) . . ?
C20 C14 C13 122.7(11) 3_567 . ?
C20 C14 C15 109.8(9) 3_567 . ?
C13 C14 C15 127.3(8) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C14 112.2(5) . . ?
C20 C15 C14 127.7(5) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 C14 117.5(7) . 3_567 ?
C15 C20 C14 122.5(7) . 3_567 ?
N1A Zn1A O1A 112(2) . . ?
N1A Zn1A O1A 111.8(19) 4_565 . ?
O4A Zn1A O1A 102(3) 1_455 . ?
S1A S1A O7A 160.6(10) 4_565 . ?
O6A S1A O7A 68.7(15) 4_565 . ?
S1A S1A O5A 73.9(7) 4_565 . ?
O6A S1A O5A 136(2) 4_565 . ?
O7A S1A O5A 109.6(13) . . ?
S1A S1A O6A 51.7(9) 4_565 . ?
O6A S1A O6A 43.6(16) 4_565 . ?
O7A S1A O6A 111.5(14) . . ?
O5A S1A O6A 112.3(13) . . ?
S1A S1A C6A 83.2(18) 4_565 . ?
O6A S1A C6A 116.8(18) 4_565 . ?
O7A S1A C6A 113(2) . . ?
O5A S1A C6A 103.9(15) . . ?
O6A S1A C6A 105.9(19) . . ?
C1A O1A Zn1A 110(6) . . ?
O3A O3A C8A 76.5(17) 4_565 . ?
C8A O4A C8A 27(3) 4_565 . ?
O6A O6A S1A 51.7(9) 4_565 . ?
S1A O6A S1A 32.9(15) 4_565 . ?
C11A N1A C9A 107(3) . . ?
C11A N1A Zn1A 130(3) . . ?
C9A N1A Zn1A 123(3) . . ?
C11A N2A C10A 107.1(18) . . ?
C11A N2A C13A 124.8(18) . . ?
C10A N2A C13A 127.9(14) . . ?
O1A C1A O2A 126(5) . . ?
O1A C1A C2A 121(4) . . ?
O2A C1A C2A 113(3) . . ?
C2A C2A C3A 63(10) 4_565 . ?
C3A C2A C3A 0(5) 4_565 . ?
C2A C2A C7A 95(10) 4_565 . ?
C3A C2A C7A 119.1(8) 4_565 . ?
C3A C2A C7A 119.2 . . ?
C2A C2A C1A 102(10) 4_565 . ?
C3A C2A C1A 117.6(18) 4_565 . ?
C3A C2A C1A 117.6(18) . . ?
C7A C2A C1A 122.5(18) . . ?
C7A C2A C1A 122.5(19) 4_565 . ?
C3A C3A C2A 89.8(9) 4_565 . ?
C2A C3A C2A 0.0(11) 4_565 . ?
C3A C3A C4A 91(2) 4_565 . ?
C2A C3A C4A 120.2 4_565 . ?
C2A C3A C4A 120.2 . . ?
C3A C3A H3A 115.0 4_565 . ?
C2A C3A H3A 113.8 4_565 . ?
C2A C3A H3A 113.8 . . ?
C4A C3A H3A 119.7 . . ?
C4A C3A H3A 120.5 4_565 . ?
C4A C4A C5A 90.40(13) 4_565 . ?
C5A C4A C5A 2(6) 4_565 . ?
C4A C4A C3A 89.41(11) 4_565 . ?
C5A C4A C3A 120.1(2) 4_565 . ?
C5A C4A C3A 120.2 . . ?
C4A C4A C8A 78(6) 4_565 . ?
C5A C4A C8A 109(3) 4_565 . ?
C5A C4A C8A 110(2) . . ?
C3A C4A C8A 128(2) . . ?
C3A C4A C8A 128(3) 4_565 . ?
C8A C4A C8A 23(3) 4_565 . ?
C5A C5A C4A 89.6 4_565 . ?
C4A C5A C4A 2(7) 4_565 . ?
C5A C5A C6A 80.73(18) 4_565 . ?
C4A C5A C6A 118.9(15) 4_565 . ?
C4A C5A C6A 119.2 . . ?
C5A C5A H5A 90.6 4_565 . ?
C4A C5A H5A 120.6 4_565 . ?
C4A C5A H5A 120.6 . . ?
C6A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 4_565 . ?
C6A C6A C7A 90.4 4_565 . ?
C6A C6A C5A 80.8 4_565 . ?
C7A C6A C5A 119.8 . . ?
C6A C6A S1A 97(3) 4_565 . ?
C7A C6A S1A 112.5(13) . . ?
C5A C6A S1A 127.7(13) . . ?
C5A C6A S1A 127.6(12) 4_565 . ?
C7A C6A S1A 113.6(15) 4_565 . ?
C7A C7A C6A 89.6 4_565 . ?
C7A C7A C2A 81.5 4_565 . ?
C6A C7A C2A 119.8 . . ?
C7A C7A H7AA 107.1 4_565 . ?
C6A C7A H7AA 119.7 . . ?
C2A C7A H7AA 119.8 . . ?
C2A C7A H7AA 119.8 4_565 . ?
C6A C7A H7AA 123.8 4_565 . ?
C8A C8A O4A 76.4(18) 4_565 . ?
C8A C8A O3A 103.5(17) 4_565 . ?
O4A C8A O3A 119(4) . . ?
C8A C8A C4A 78(4) 4_565 . ?
O4A C8A C4A 128(4) . . ?
O3A C8A C4A 110(3) . . ?
C4A C8A C4A 2(7) 4_565 . ?
C10A C9A N1A 110.8(18) . . ?
C10A C9A H9AA 124.6 . . ?
N1A C9A H9AA 124.6 . . ?
C9A C10A N2A 103.4(14) . . ?
C9A C10A H10B 128.3 . . ?
N2A C10A H10B 128.3 . . ?
N1A C11A N2A 111(3) . . ?
N1A C11A H11B 124.3 . . ?
N2A C11A H11B 124.3 . . ?
N2A C13A C14A 109.7(13) . . ?
C20A C14A C15A 134.3(16) 3_567 . ?
C20A C14A C13A 120.4(18) 3_567 . ?
C15A C14A C13A 105.3(13) . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A C14A 133.1(11) . . ?
C20A C15A C14A 106.6(11) . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16B 120.0 . . ?
C17A C16A H16B 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17B 120.0 . . ?
C16A C17A H17B 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18B 120.0 . . ?
C19A C18A H18B 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19B 120.0 . . ?
C18A C19A H19B 120.0 . . ?
C19A C20A C15A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 S1 O5 O7 6.5(8) 4_565 . . 4_565 ?
O5 S1 O5 O7 -173.5(8) 4_565 . . 4_565 ?
O7 S1 O5 O7 -168.5(14) . . . 4_565 ?
O6 S1 O5 O7 -38.8(15) . . . 4_565 ?
C6 S1 O5 O7 71.3(16) . . . 4_565 ?
O5 S1 O5 S1 -179.994(5) 4_565 . . 4_565 ?
O7 S1 O5 S1 -175.0(6) . . . 4_565 ?
O6 S1 O5 S1 -45.3(14) . . . 4_565 ?
C6 S1 O5 S1 64.8(14) . . . 4_565 ?
O7 S1 O5 S1 -6.5(8) 4_565 . . 4_565 ?
S1 S1 O5 O5 179.994(4) 4_565 . . 4_565 ?
O7 S1 O5 O5 5.0(6) . . . 4_565 ?
O6 S1 O5 O5 134.7(14) . . . 4_565 ?
C6 S1 O5 O5 -115.2(14) . . . 4_565 ?
O7 S1 O5 O5 173.5(8) 4_565 . . 4_565 ?
O5 S1 O6 S1 121(2) 4_565 . . 4_565 ?
O7 S1 O6 S1 163.2(8) . . . 4_565 ?
O5 S1 O6 S1 31.8(11) . . . 4_565 ?
C6 S1 O6 S1 -76.1(18) . . . 4_565 ?
O7 S1 O6 S1 12.1(6) 4_565 . . 4_565 ?
S1 S1 O7 O5 -18(2) 4_565 . . 4_565 ?
O6 S1 O7 O5 -139.6(13) . . . 4_565 ?
O5 S1 O7 O5 -6.7(8) . . . 4_565 ?
C6 S1 O7 O5 105.6(12) . . . 4_565 ?
O7 S1 O7 O5 -18(2) 4_565 . . 4_565 ?
O5 S1 O7 S1 18(2) 4_565 . . 4_565 ?
O6 S1 O7 S1 -122(2) . . . 4_565 ?
O5 S1 O7 S1 10.9(13) . . . 4_565 ?
C6 S1 O7 S1 123(2) . . . 4_565 ?
O7 S1 O7 S1 0.01(3) 4_565 . . 4_565 ?
O2 O2 C1 O1 97.4(13) 4_565 . . . ?
O2 O2 C1 C2 -98.4(11) 4_565 . . . ?
Zn1 O1 C1 O2 -14.6(16) . . . . ?
Zn1 O1 C1 O2 14.6(16) . . . 4_565 ?
Zn1 O1 C1 C2 180.000(4) . . . . ?
O2 C1 C2 C3 11(2) . . . . ?
O2 C1 C2 C3 -19(2) 4_565 . . . ?
O1 C1 C2 C3 175.8(19) . . . . ?
O2 C1 C2 C7 -170(2) . . . . ?
O2 C1 C2 C7 160(2) 4_565 . . . ?
O1 C1 C2 C7 -5.2(19) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 179.0(12) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C8 -173(4) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C8 C4 C5 C6 172(4) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 S1 179(4) . . . 4_565 ?
C4 C5 C6 S1 163(3) . . . . ?
S1 S1 C6 C7 -98(2) 4_565 . . . ?
O5 S1 C6 C7 147.0(18) 4_565 . . . ?
O7 S1 C6 C7 98(2) . . . . ?
O6 S1 C6 C7 -20(3) . . . . ?
O5 S1 C6 C7 -140.8(19) . . . . ?
O7 S1 C6 C7 -110(2) 4_565 . . . ?
S1 S1 C6 C5 99(2) 4_565 . . . ?
O5 S1 C6 C5 -15(3) 4_565 . . . ?
O7 S1 C6 C5 -64(2) . . . . ?
O6 S1 C6 C5 177(2) . . . . ?
O5 S1 C6 C5 57(2) . . . . ?
O7 S1 C6 C5 88(2) 4_565 . . . ?
O5 S1 C6 S1 -114.7(15) 4_565 . . 4_565 ?
O7 S1 C6 S1 -163.3(7) . . . 4_565 ?
O6 S1 C6 S1 77.9(8) . . . 4_565 ?
O5 S1 C6 S1 -42.5(8) . . . 4_565 ?
O7 S1 C6 S1 -11.8(5) 4_565 . . 4_565 ?
C5 C6 C7 C2 0.0 . . . . ?
S1 C6 C7 C2 -179(4) 4_565 . . . ?
S1 C6 C7 C2 -161(4) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -179.0(12) . . . . ?
O3 O3 C8 O4 -95.7(12) 4_565 . . . ?
O3 O3 C8 C4 98(3) 4_565 . . . ?
Zn1 O4 C8 O3 9.8(19) 1_655 . . . ?
Zn1 O4 C8 O3 -9.8(19) 1_655 . . 4_565 ?
Zn1 O4 C8 C4 177(2) 1_655 . . . ?
C3 C4 C8 O3 -11(3) . . . . ?
C5 C4 C8 O3 176(3) . . . . ?
C3 C4 C8 O3 8(3) . . . 4_565 ?
C5 C4 C8 O3 -165(3) . . . 4_565 ?
C3 C4 C8 O4 -179.2(12) . . . . ?
C5 C4 C8 O4 8(4) . . . . ?
C11 N1 C9 C10 -1.1(17) . . . . ?
Zn1 N1 C9 C10 -175.6(17) . . . . ?
N1 C9 C10 N2 1.1(14) . . . . ?
C11 N2 C10 C9 -0.6(13) . . . . ?
C13 N2 C10 C9 179.8(8) . . . . ?
C10 N2 C11 N1 -0.1(17) . . . . ?
C13 N2 C11 N1 179.5(12) . . . . ?
C9 N1 C11 N2 0.7(18) . . . . ?
Zn1 N1 C11 N2 175.4(18) . . . . ?
C11 N2 C13 C14 -123.1(14) . . . . ?
C10 N2 C13 C14 56.4(11) . . . . ?
N2 C13 C14 C20 79.2(12) . . . 3_567 ?
N2 C13 C14 C15 -94.9(12) . . . . ?
C20 C14 C15 C16 179.3(9) 3_567 . . . ?
C13 C14 C15 C16 -5.9(12) . . . . ?
C20 C14 C15 C20 2.9(11) 3_567 . . . ?
C13 C14 C15 C20 177.7(7) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C17 -176.7(7) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C18 C19 C20 C14 179.4(7) . . . 3_567 ?
C16 C15 C20 C19 0.0 . . . . ?
C14 C15 C20 C19 176.2(9) . . . . ?
C16 C15 C20 C14 -179.4(7) . . . 3_567 ?
C14 C15 C20 C14 -3.2(12) . . . 3_567 ?
O6A S1A O5A S1A -81(3) 4_565 . . 4_565 ?
O7A S1A O5A S1A -159.9(12) . . . 4_565 ?
O6A S1A O5A S1A -35.4(17) . . . 4_565 ?
C6A S1A O5A S1A 78.6(19) . . . 4_565 ?
C6A S1A O5A S1A 67.0(18) 4_565 . . 4_565 ?
S1A S1A O6A O6A 180.003(2) 4_565 . . 4_565 ?
O7A S1A O6A O6A -11.4(10) . . . 4_565 ?
O5A S1A O6A O6A -135(2) . . . 4_565 ?
C6A S1A O6A O6A 112(2) . . . 4_565 ?
C6A S1A O6A O6A 121.3(19) 4_565 . . 4_565 ?
O6A S1A O6A S1A 179.997(1) 4_565 . . 4_565 ?
O7A S1A O6A S1A 168.6(10) . . . 4_565 ?
O5A S1A O6A S1A 45(2) . . . 4_565 ?
C6A S1A O6A S1A -68(2) . . . 4_565 ?
C6A S1A O6A S1A -58.7(19) 4_565 . . 4_565 ?
S1A S1A O6A O7A -10.4(9) 4_565 . . 4_565 ?
O6A S1A O6A O7A 169.6(9) 4_565 . . 4_565 ?
O7A S1A O6A O7A 158.2(19) . . . 4_565 ?
O5A S1A O6A O7A 34.8(19) . . . 4_565 ?
C6A S1A O6A O7A -78(2) . . . 4_565 ?
C6A S1A O6A O7A -69.1(18) 4_565 . . 4_565 ?
S1A S1A O7A O6A 36(3) 4_565 . . 4_565 ?
O5A S1A O7A O6A 133(2) . . . 4_565 ?
O6A S1A O7A O6A 8.4(8) . . . 4_565 ?
C6A S1A O7A O6A -111.0(19) . . . 4_565 ?
C6A S1A O7A O6A -108(2) 4_565 . . 4_565 ?
Zn1A O1A C1A O2A 0.000(15) . . . . ?
Zn1A O1A C1A C2A 180.000(6) . . . . ?
Zn1A O1A C1A C2A 180.003(7) . . . 4_565 ?
O1A C1A C2A C2A 114(3) . . . 4_565 ?
O2A C1A C2A C2A -66(3) . . . 4_565 ?
O1A C1A C2A C3A 180(3) . . . 4_565 ?
O2A C1A C2A C3A 0(3) . . . 4_565 ?
C2A C1A C2A C3A 66(35) 4_565 . . 4_565 ?
O1A C1A C2A C3A -180(3) . . . . ?
O2A C1A C2A C3A 0(3) . . . . ?
C2A C1A C2A C3A 66(35) 4_565 . . . ?
O1A C1A C2A C7A 10(2) . . . . ?
O2A C1A C2A C7A -170(2) . . . . ?
C2A C1A C2A C7A -104(35) 4_565 . . . ?
O1A C1A C2A C7A -10(2) . . . 4_565 ?
O2A C1A C2A C7A 170(2) . . . 4_565 ?
C2A C1A C2A C7A -124(35) 4_565 . . 4_565 ?
C2A C2A C3A C3A 0(4) 4_565 . . 4_565 ?
C7A C2A C3A C3A 80.3(17) . . . 4_565 ?
C7A C2A C3A C3A 100(5) 4_565 . . 4_565 ?
C1A C2A C3A C3A -90.2(13) . . . 4_565 ?
C3A C2A C3A C2A 0(50) 4_565 . . 4_565 ?
C7A C2A C3A C2A 80(52) . . . 4_565 ?
C7A C2A C3A C2A 100(53) 4_565 . . 4_565 ?
C1A C2A C3A C2A -90(51) . . . 4_565 ?
C2A C2A C3A C4A -90(3) 4_565 . . . ?
C3A C2A C3A C4A -90.5(7) 4_565 . . . ?
C7A C2A C3A C4A -10.2 . . . . ?
C7A C2A C3A C4A 9(4) 4_565 . . . ?
C1A C2A C3A C4A 179.3(17) . . . . ?
C2A C2A C3A C4A -88(10) 4_565 . . 4_565 ?
C3A C2A C3A C4A -89(8) 4_565 . . 4_565 ?
C7A C2A C3A C4A -8(8) . . . 4_565 ?
C7A C2A C3A C4A 11(11) 4_565 . . 4_565 ?
C1A C2A C3A C4A -179(7) . . . 4_565 ?
C3A C3A C4A C4A 0(2) 4_565 . . 4_565 ?
C2A C3A C4A C4A 90.1(2) 4_565 . . 4_565 ?
C2A C3A C4A C4A 90.1(2) . . . 4_565 ?
C3A C3A C4A C5A -87(6) 4_565 . . 4_565 ?
C2A C3A C4A C5A 3(7) 4_565 . . 4_565 ?
C2A C3A C4A C5A 3(7) . . . 4_565 ?
C4A C3A C4A C5A -87(7) 4_565 . . 4_565 ?
C3A C3A C4A C5A -90.1(17) 4_565 . . . ?
C2A C3A C4A C5A 0.0 4_565 . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C4A C3A C4A C5A -90.12(19) 4_565 . . . ?
C2A C3A C4A C3A 90.1(10) 4_565 . . 4_565 ?
C2A C3A C4A C3A 90.1(10) . . . 4_565 ?
C4A C3A C4A C3A -0.1(13) 4_565 . . 4_565 ?
C3A C3A C4A C8A 104(8) 4_565 . . 4_565 ?
C2A C3A C4A C8A -166(8) 4_565 . . 4_565 ?
C2A C3A C4A C8A -166(8) . . . 4_565 ?
C4A C3A C4A C8A 103(8) 4_565 . . 4_565 ?
C3A C3A C4A C8A 74(8) 4_565 . . . ?
C2A C3A C4A C8A 164(7) 4_565 . . . ?
C2A C3A C4A C8A 164(7) . . . . ?
C4A C3A C4A C8A 74(7) 4_565 . . . ?
C4A C4A C5A C5A 0.0(3) 4_565 . . 4_565 ?
C3A C4A C5A C5A 89.51(18) . . . 4_565 ?
C3A C4A C5A C5A 89(6) 4_565 . . 4_565 ?
C8A C4A C5A C5A -102(6) 4_565 . . 4_565 ?
C8A C4A C5A C5A -77(6) . . . 4_565 ?
C5A C4A C5A C4A 0.0(8) 4_565 . . 4_565 ?
C3A C4A C5A C4A 89.6(3) . . . 4_565 ?
C3A C4A C5A C4A 89(6) 4_565 . . 4_565 ?
C8A C4A C5A C4A -102(6) 4_565 . . 4_565 ?
C8A C4A C5A C4A -77(6) . . . 4_565 ?
C4A C4A C5A C6A -79.2(2) 4_565 . . . ?
C5A C4A C5A C6A -79.2(2) 4_565 . . . ?
C3A C4A C5A C6A 10.4 . . . . ?
C3A C4A C5A C6A 10(6) 4_565 . . . ?
C8A C4A C5A C6A 179(6) 4_565 . . . ?
C8A C4A C5A C6A -156(6) . . . . ?
C4A C4A C5A C6A -98(5) 4_565 . . 4_565 ?
C5A C4A C5A C6A -98(5) 4_565 . . 4_565 ?
C3A C4A C5A C6A -8(5) . . . 4_565 ?
C3A C4A C5A C6A -9(8) 4_565 . . 4_565 ?
C8A C4A C5A C6A 161(8) 4_565 . . 4_565 ?
C8A C4A C5A C6A -175(8) . . . 4_565 ?
C5A C5A C6A C6A -180(100) 4_565 . . 4_565 ?
C4A C5A C6A C6A -97(8) 4_565 . . 4_565 ?
C4A C5A C6A C6A -95.7 . . . 4_565 ?
C5A C5A C6A C7A -94.82(11) 4_565 . . . ?
C4A C5A C6A C7A -12(8) 4_565 . . . ?
C4A C5A C6A C7A -10.5 . . . . ?
C6A C5A C6A C7A 85.2 4_565 . . . ?
C4A C5A C6A C5A 83(8) 4_565 . . 4_565 ?
C4A C5A C6A C5A 84.33(11) . . . 4_565 ?
C6A C5A C6A C5A 180(100) 4_565 . . 4_565 ?
C5A C5A C6A C7A -113(3) 4_565 . . 4_565 ?
C4A C5A C6A C7A -30(11) 4_565 . . 4_565 ?
C4A C5A C6A C7A -29(3) . . . 4_565 ?
C6A C5A C6A C7A 67(3) 4_565 . . 4_565 ?
C5A C5A C6A S1A 89(4) 4_565 . . . ?
C4A C5A C6A S1A 171(8) 4_565 . . . ?
C4A C5A C6A S1A 173(4) . . . . ?
C6A C5A C6A S1A -91(4) 4_565 . . . ?
C5A C5A C6A S1A 119(3) 4_565 . . 4_565 ?
C4A C5A C6A S1A -159(8) 4_565 . . 4_565 ?
C4A C5A C6A S1A -157(3) . . . 4_565 ?
C6A C5A C6A S1A -61(3) 4_565 . . 4_565 ?
S1A S1A C6A C6A 0(2) 4_565 . . 4_565 ?
O6A S1A C6A C6A 93(3) 4_565 . . 4_565 ?
O7A S1A C6A C6A 170(2) . . . 4_565 ?
O5A S1A C6A C6A -71(2) . . . 4_565 ?
O6A S1A C6A C6A 47(2) . . . 4_565 ?
S1A S1A C6A C7A -93(2) 4_565 . . . ?
O6A S1A C6A C7A -1(3) 4_565 . . . ?
O7A S1A C6A C7A 76(3) . . . . ?
O5A S1A C6A C7A -165(2) . . . . ?
O6A S1A C6A C7A -46(3) . . . . ?
C6A S1A C6A C7A -93.3(14) 4_565 . . . ?
S1A S1A C6A C5A 84(4) 4_565 . . . ?
O6A S1A C6A C5A 176(3) 4_565 . . . ?
O7A S1A C6A C5A -107(4) . . . . ?
O5A S1A C6A C5A 12(4) . . . . ?
O6A S1A C6A C5A 130(4) . . . . ?
C6A S1A C6A C5A 84(3) 4_565 . . . ?
S1A S1A C6A C5A 86(7) 4_565 . . 4_565 ?
O6A S1A C6A C5A 179(6) 4_565 . . 4_565 ?
O7A S1A C6A C5A -104(7) . . . 4_565 ?
O5A S1A C6A C5A 15(8) . . . 4_565 ?
O6A S1A C6A C5A 133(7) . . . 4_565 ?
C6A S1A C6A C5A 86(9) 4_565 . . 4_565 ?
S1A S1A C6A C7A -75(5) 4_565 . . 4_565 ?
O6A S1A C6A C7A 17(6) 4_565 . . 4_565 ?
O7A S1A C6A C7A 94(5) . . . 4_565 ?
O5A S1A C6A C7A -147(4) . . . 4_565 ?
O6A S1A C6A C7A -28(5) . . . 4_565 ?
C6A S1A C6A C7A -75(5) 4_565 . . 4_565 ?
O6A S1A C6A S1A 92.6(19) 4_565 . . 4_565 ?
O7A S1A C6A S1A 169.6(10) . . . 4_565 ?
O5A S1A C6A S1A -71.5(9) . . . 4_565 ?
O6A S1A C6A S1A 47.0(12) . . . 4_565 ?
C6A S1A C6A S1A 0(2) 4_565 . . 4_565 ?
C6A C6A C7A C7A 0.0 4_565 . . 4_565 ?
C5A C6A C7A C7A -79.6 . . . 4_565 ?
C5A C6A C7A C7A -82(7) 4_565 . . 4_565 ?
S1A C6A C7A C7A 98(4) . . . 4_565 ?
S1A C6A C7A C7A 70(3) 4_565 . . 4_565 ?
C6A C6A C7A C2A 79.9 4_565 . . . ?
C5A C6A C7A C2A 0.3 . . . . ?
C5A C6A C7A C2A -2(7) 4_565 . . . ?
C7A C6A C7A C2A 79.9 4_565 . . . ?
S1A C6A C7A C2A 177(4) . . . . ?
S1A C6A C7A C2A 150(3) 4_565 . . . ?
C6A C6A C7A C2A 79.9 4_565 . . 4_565 ?
C5A C6A C7A C2A 0.3 . . . 4_565 ?
C5A C6A C7A C2A -2(7) 4_565 . . 4_565 ?
C7A C6A C7A C2A 79.9 4_565 . . 4_565 ?
S1A C6A C7A C2A 177(4) . . . 4_565 ?
S1A C6A C7A C2A 150(3) 4_565 . . 4_565 ?
C5A C6A C7A C6A -79.6 . . . 4_565 ?
C5A C6A C7A C6A -82(7) 4_565 . . 4_565 ?
C7A C6A C7A C6A 0.0 4_565 . . 4_565 ?
S1A C6A C7A C6A 97(4) . . . 4_565 ?
S1A C6A C7A C6A 70(3) 4_565 . . 4_565 ?
C2A C2A C7A C7A 157(10) 4_565 . . 4_565 ?
C3A C2A C7A C7A 95(6) 4_565 . . 4_565 ?
C3A C2A C7A C7A 94.5 . . . 4_565 ?
C1A C2A C7A C7A -95.5(18) . . . 4_565 ?
C2A C2A C7A C6A 72(10) 4_565 . . . ?
C3A C2A C7A C6A 10(6) 4_565 . . . ?
C3A C2A C7A C6A 10.0 . . . . ?
C7A C2A C7A C6A -84.6 4_565 . . . ?
C1A C2A C7A C6A 180.0(18) . . . . ?
C3A C2A C7A C2A -62(76) 4_565 . . 4_565 ?
C3A C2A C7A C2A -62(73) . . . 4_565 ?
C7A C2A C7A C2A -157(61) 4_565 . . 4_565 ?
C1A C2A C7A C2A 108(54) . . . 4_565 ?
C2A C2A C7A C6A 89(11) 4_565 . . 4_565 ?
C3A C2A C7A C6A 28(8) 4_565 . . 4_565 ?
C3A C2A C7A C6A 27(4) . . . 4_565 ?
C7A C2A C7A C6A -67(4) 4_565 . . 4_565 ?
C1A C2A C7A C6A -163(4) . . . 4_565 ?
C8A O4A C8A O3A 98(3) 4_565 . . . ?
C8A O4A C8A C4A -64(5) 4_565 . . 4_565 ?
C8A O4A C8A C4A -62(5) 4_565 . . . ?
C8A O4A C8A O3A 49(2) 4_565 . . 4_565 ?
O3A O3A C8A C8A 0.001(19) 4_565 . . 4_565 ?
O3A O3A C8A O4A -82(3) 4_565 . . . ?
C8A O3A C8A O4A -82(3) 4_565 . . . ?
O3A O3A C8A C4A 83(4) 4_565 . . 4_565 ?
C8A O3A C8A C4A 83(4) 4_565 . . 4_565 ?
O3A O3A C8A C4A 82(4) 4_565 . . . ?
C8A O3A C8A C4A 82(4) 4_565 . . . ?
C8A O3A C8A O3A 0.00(2) 4_565 . . 4_565 ?
C4A C4A C8A C8A 180(100) 4_565 . . 4_565 ?
C5A C4A C8A C8A -97(8) 4_565 . . 4_565 ?
C5A C4A C8A C8A -94(3) . . . 4_565 ?
C3A C4A C8A C8A 101(4) . . . 4_565 ?
C3A C4A C8A C8A 101(10) 4_565 . . 4_565 ?
C4A C4A C8A O4A -118(4) 4_565 . . . ?
C5A C4A C8A O4A -35(11) 4_565 . . . ?
C5A C4A C8A O4A -33(6) . . . . ?
C3A C4A C8A O4A 162(3) . . . . ?
C3A C4A C8A O4A 163(8) 4_565 . . . ?
C8A C4A C8A O4A 62(4) 4_565 . . . ?
C4A C4A C8A O3A 80(3) 4_565 . . . ?
C5A C4A C8A O3A 163(7) 4_565 . . . ?
C5A C4A C8A O3A 166(3) . . . . ?
C3A C4A C8A O3A 1(6) . . . . ?
C3A C4A C8A O3A 1(11) 4_565 . . . ?
C8A C4A C8A O3A -100(2) 4_565 . . . ?
C5A C4A C8A C4A 83(8) 4_565 . . 4_565 ?
C5A C4A C8A C4A 86(2) . . . 4_565 ?
C3A C4A C8A C4A -79(4) . . . 4_565 ?
C3A C4A C8A C4A -79(10) 4_565 . . 4_565 ?
C8A C4A C8A C4A -180(100) 4_565 . . 4_565 ?
C4A C4A C8A O3A 128(3) 4_565 . . 4_565 ?
C5A C4A C8A O3A -149(8) 4_565 . . 4_565 ?
C5A C4A C8A O3A -146(3) . . . 4_565 ?
C3A C4A C8A O3A 48(5) . . . 4_565 ?
C3A C4A C8A O3A 49(11) 4_565 . . 4_565 ?
C8A C4A C8A O3A -52(2) 4_565 . . 4_565 ?
C11A N1A C9A C10A 4(3) . . . . ?
Zn1A N1A C9A C10A 179(2) . . . . ?
N1A C9A C10A N2A -4(2) . . . . ?
C11A N2A C10A C9A 3(2) . . . . ?
C13A N2A C10A C9A 178.6(13) . . . . ?
C9A N1A C11A N2A -2(3) . . . . ?
Zn1A N1A C11A N2A -177(3) . . . . ?
C10A N2A C11A N1A -1(3) . . . . ?
C13A N2A C11A N1A -177(2) . . . . ?
C11A N2A C13A C14A -148(2) . . . . ?
C10A N2A C13A C14A 37(2) . . . . ?
N2A C13A C14A C20A 78(2) . . . 3_567 ?
N2A C13A C14A C15A -102.7(15) . . . . ?
C20A C14A C15A C16A -176(2) 3_567 . . . ?
C13A C14A C15A C16A 5(2) . . . . ?
C20A C14A C15A C20A -2(2) 3_567 . . . ?
C13A C14A C15A C20A 178.9(9) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C14A C15A C16A C17A 173.3(17) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C18A C19A C20A C14A -176.7(13) . . . 3_567 ?
C16A C15A C20A C19A 0.0 . . . . ?
C14A C15A C20A C19A -174.9(13) . . . . ?
C16A C15A C20A C14A 176.7(13) . . . 3_567 ?
C14A C15A C20A C14A 1.8(19) . . . 3_567 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11A O6 0.93 2.53 3.39(2) 154.2 1_556 yes
C11A H11B O6A 0.93 2.36 3.17(4) 145.2 4_566 yes

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1539776'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H33 N6 O6 S2 Zn, C3 H7 N O'
_chemical_formula_sum            'C46 H40 N7 O7 S2 Zn'
_chemical_formula_weight         932.34

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.304(3)
_cell_length_b                   12.325(2)
_cell_length_c                   21.955(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.923(7)
_cell_angle_gamma                90
_cell_volume                     4712.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.63

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.666
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57146
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         26.141
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9286
_reflns_number_gt                6459
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+3.3696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9286
_refine_ls_number_parameters     570
_refine_ls_number_restraints     513
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.30954(2) 0.71974(3) 0.28322(2) 0.02443(11) Uani 1 1 d . U . . .
S1 S 0.30617(4) 0.52545(6) 0.18858(4) 0.02835(18) Uani 1 1 d . U . . .
S2 S 0.01256(4) 0.25777(6) 0.26065(3) 0.02443(17) Uani 1 1 d . U . . .
O1 O 0.28547(11) 0.63777(16) 0.20153(9) 0.0279(5) Uani 1 1 d . U . . .
O2 O 0.38722(12) 0.50599(18) 0.21642(11) 0.0371(5) Uani 1 1 d . U . . .
O3 O 0.27604(12) 0.50150(18) 0.12147(10) 0.0357(5) Uani 1 1 d . U . . .
O4 O 0.03370(11) 0.15827(16) 0.23447(9) 0.0276(5) Uani 1 1 d . U . . .
O5 O -0.06839(12) 0.28226(17) 0.23538(11) 0.0353(5) Uani 1 1 d . U . . .
O6 O 0.04172(13) 0.26311(17) 0.33014(9) 0.0337(5) Uani 1 1 d . U . . .
N1 N 0.27422(13) 0.63353(19) 0.34440(11) 0.0243(5) Uani 1 1 d . U . . .
N2 N 0.19352(13) 0.54438(19) 0.38231(10) 0.0233(5) Uani 1 1 d . U . . .
N3 N 0.14584(13) 0.55691(19) 0.69323(10) 0.0217(5) Uani 1 1 d . U . . .
N4 N 0.24110(13) 0.6547(2) 0.75276(11) 0.0251(5) Uani 1 1 d . U . . .
N5 N 0.42042(14) 0.7527(2) 0.31173(11) 0.0271(6) Uani 1 1 d . U . . .
N6 N 0.52657(14) 0.8310(2) 0.36839(11) 0.0275(6) Uani 1 1 d . U . . .
C1 C 0.25855(16) 0.4366(2) 0.22843(13) 0.0254(6) Uani 1 1 d . U . . .
C2 C 0.30192(17) 0.3608(3) 0.26902(14) 0.0303(7) Uani 1 1 d . U . . .
H2A H 0.3560 0.3600 0.2773 0.036 Uiso 1 1 calc R U . . .
C3 C 0.26732(18) 0.2837(3) 0.29871(15) 0.0322(7) Uani 1 1 d . U . . .
H3A H 0.2980 0.2314 0.3270 0.039 Uiso 1 1 calc R U . . .
C4 C 0.18975(17) 0.2844(2) 0.28671(14) 0.0267(6) Uani 1 1 d . U . . .
H4A H 0.1670 0.2317 0.3068 0.032 Uiso 1 1 calc R U . . .
C5 C 0.14230(16) 0.3612(2) 0.24525(13) 0.0218(6) Uani 1 1 d . U . . .
C6 C 0.06075(16) 0.3635(2) 0.23199(13) 0.0229(6) Uani 1 1 d . U . . .
C7 C 0.01793(17) 0.4448(2) 0.19599(13) 0.0255(6) Uani 1 1 d . U . . .
H7A H -0.0357 0.4478 0.1898 0.031 Uiso 1 1 calc R U . . .
C8 C 0.05279(17) 0.5245(2) 0.16781(13) 0.0252(6) Uani 1 1 d . U . . .
H8A H 0.0225 0.5812 0.1432 0.030 Uiso 1 1 calc R U . . .
C9 C 0.12978(16) 0.5207(2) 0.17581(13) 0.0249(6) Uani 1 1 d . U . . .
H9A H 0.1519 0.5723 0.1546 0.030 Uiso 1 1 calc R U . . .
C10 C 0.17714(16) 0.4406(2) 0.21544(13) 0.0225(6) Uani 1 1 d . U . . .
C11 C 0.20086(16) 0.6177(2) 0.33938(13) 0.0235(6) Uani 1 1 d . U . . .
H11A H 0.1591 0.6535 0.3094 0.028 Uiso 1 1 calc R U . . .
C12 C 0.31572(17) 0.5665(3) 0.39340(14) 0.0295(7) Uani 1 1 d . U . . .
H12A H 0.3701 0.5600 0.4081 0.035 Uiso 1 1 calc R U . . .
C13 C 0.26644(17) 0.5120(3) 0.41685(14) 0.0303(7) Uani 1 1 d . U . . .
H13A H 0.2796 0.4608 0.4508 0.036 Uiso 1 1 calc R U . . .
C14 C 0.12030(16) 0.5007(2) 0.38628(13) 0.0254(6) Uani 1 1 d . U . . .
H14A H 0.1158 0.4238 0.3728 0.030 Uiso 1 1 calc R U . . .
H14B H 0.0775 0.5411 0.3562 0.030 Uiso 1 1 calc R U . . .
C15 C 0.11279(15) 0.5084(2) 0.45316(13) 0.0221(6) Uani 1 1 d . U . . .
C16 C 0.08260(16) 0.6034(2) 0.47188(12) 0.0226(6) Uani 1 1 d . U . . .
C17 C 0.06045(17) 0.6951(3) 0.43078(13) 0.0292(7) Uani 1 1 d . U . . .
H17A H 0.0665 0.6926 0.3894 0.035 Uiso 1 1 calc R U . . .
C18 C 0.03082(19) 0.7863(3) 0.44911(15) 0.0357(8) Uani 1 1 d . U . . .
H18A H 0.0163 0.8459 0.4205 0.043 Uiso 1 1 calc R U . . .
C19 C 0.02150(18) 0.7927(3) 0.51077(14) 0.0322(7) Uani 1 1 d . U . . .
H19A H 0.0011 0.8568 0.5234 0.039 Uiso 1 1 calc R U . . .
C20 C 0.04149(17) 0.7081(2) 0.55167(14) 0.0274(7) Uani 1 1 d . U . . .
H20A H 0.0348 0.7139 0.5928 0.033 Uiso 1 1 calc R U . . .
C21 C 0.07263(15) 0.6097(2) 0.53482(12) 0.0212(6) Uani 1 1 d . U . . .
C22 C 0.09228(15) 0.5204(2) 0.57615(12) 0.0219(6) Uani 1 1 d . U . . .
C23 C 0.12437(16) 0.4258(2) 0.55863(13) 0.0236(6) Uani 1 1 d . U . . .
C24 C 0.14736(18) 0.3344(3) 0.59980(14) 0.0313(7) Uani 1 1 d . U . . .
H24A H 0.1409 0.3370 0.6411 0.038 Uiso 1 1 calc R U . . .
C25 C 0.1780(2) 0.2441(3) 0.58256(16) 0.0387(8) Uani 1 1 d . U . . .
H25A H 0.1933 0.1852 0.6117 0.046 Uiso 1 1 calc R U . . .
C26 C 0.18738(19) 0.2375(3) 0.52091(16) 0.0369(8) Uani 1 1 d . U . . .
H26A H 0.2087 0.1738 0.5088 0.044 Uiso 1 1 calc R U . . .
C27 C 0.16614(18) 0.3214(3) 0.47905(14) 0.0301(7) Uani 1 1 d . U . . .
H27A H 0.1725 0.3150 0.4379 0.036 Uiso 1 1 calc R U . . .
C28 C 0.13433(16) 0.4196(2) 0.49553(13) 0.0233(6) Uani 1 1 d . U . . .
C29 C 0.07779(16) 0.5246(2) 0.64060(12) 0.0242(6) Uani 1 1 d . U . . .
H29A H 0.0358 0.5767 0.6380 0.029 Uiso 1 1 calc R U . . .
H29B H 0.0606 0.4522 0.6502 0.029 Uiso 1 1 calc R U . . .
C30 C 0.18859(16) 0.6459(2) 0.69645(13) 0.0246(6) Uani 1 1 d . U . . .
H30A H 0.1819 0.6964 0.6625 0.030 Uiso 1 1 calc R U . . .
C31 C 0.17093(18) 0.5070(3) 0.75181(14) 0.0325(7) Uani 1 1 d . U . . .
H31A H 0.1510 0.4425 0.7643 0.039 Uiso 1 1 calc R U . . .
C33 C 0.45236(17) 0.8142(3) 0.36185(14) 0.0288(7) Uani 1 1 d . U . . .
H33A H 0.4263 0.8427 0.3896 0.035 Uiso 1 1 calc R U . . .
C32 C 0.22918(19) 0.5671(3) 0.78800(15) 0.0342(7) Uani 1 1 d . U . . .
H32A H 0.2579 0.5520 0.8312 0.041 Uiso 1 1 calc R U . . .
C34 C 0.54303(18) 0.7777(3) 0.31900(15) 0.0332(7) Uani 1 1 d . U . . .
H34A H 0.5910 0.7753 0.3108 0.040 Uiso 1 1 calc R U . . .
C35 C 0.47666(18) 0.7297(3) 0.28460(15) 0.0327(7) Uani 1 1 d . U . . .
H35A H 0.4701 0.6867 0.2474 0.039 Uiso 1 1 calc R U . . .
C36 C 0.58125(17) 0.8922(3) 0.42051(14) 0.0333(7) Uani 1 1 d . U . . .
H36A H 0.6078 0.9472 0.4021 0.040 Uiso 1 1 calc R U . . .
H36B H 0.6204 0.8421 0.4472 0.040 Uiso 1 1 calc R U . . .
C37 C 0.53953(17) 0.9479(3) 0.46188(14) 0.0310(7) Uani 1 1 d . U . . .
C38 C 0.50930(17) 1.0526(3) 0.44560(14) 0.0317(7) Uani 1 1 d . U . . .
C39 C 0.47017(17) 1.1064(3) 0.48511(14) 0.0313(7) Uani 1 1 d . U . . .
C40 C 0.44442(19) 1.2158(3) 0.46949(15) 0.0374(8) Uani 1 1 d . U . . .
H40A H 0.4205 1.2530 0.4961 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4534(2) 1.2675(3) 0.41770(16) 0.0440(9) Uani 1 1 d . U . . .
H41A H 0.4363 1.3402 0.4085 0.053 Uiso 1 1 calc R U . . .
C42 C 0.4885(2) 1.2120(3) 0.37742(17) 0.0480(9) Uani 1 1 d . U . . .
H42A H 0.4932 1.2477 0.3404 0.058 Uiso 1 1 calc R U . . .
C43 C 0.51539(19) 1.1099(3) 0.39034(15) 0.0391(8) Uani 1 1 d . U . . .
H43A H 0.5388 1.0752 0.3624 0.047 Uiso 1 1 calc R U . . .
O11S O 0.33793(13) 0.6236(2) -0.07106(11) 0.0501(7) Uani 1 1 d . U . . .
N1S N 0.27820(19) 0.6823(3) -0.00180(15) 0.0586(9) Uani 1 1 d . U . . .
C11S C 0.3339(2) 0.6860(4) -0.02844(16) 0.0469(9) Uani 1 1 d . U . . .
H11B H 0.3728 0.7395 -0.0139 0.056 Uiso 1 1 calc R U . . .
C13S C 0.2748(3) 0.7580(4) 0.0471(2) 0.0839(16) Uani 1 1 d . U . . .
H13B H 0.3184 0.8081 0.0557 0.126 Uiso 1 1 calc R U . . .
H13C H 0.2770 0.7184 0.0863 0.126 Uiso 1 1 calc R U . . .
H13D H 0.2267 0.7991 0.0325 0.126 Uiso 1 1 calc R U . . .
C12S C 0.2181(3) 0.5986(5) -0.0234(2) 0.0811(15) Uani 1 1 d . U . . .
H12B H 0.2412 0.5310 -0.0322 0.122 Uiso 1 1 calc R U . . .
H12C H 0.1792 0.6233 -0.0625 0.122 Uiso 1 1 calc R U . . .
H12D H 0.1940 0.5859 0.0101 0.122 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N1 1.971(2) . ?
Zn N5 1.973(2) . ?
Zn N4 1.974(2) 4_575 ?
Zn O1 1.9862(19) . ?
S1 O3 1.436(2) . ?
S1 O2 1.440(2) . ?
S1 O1 1.486(2) . ?
S1 C1 1.787(3) . ?
S2 O5 1.445(2) . ?
S2 O6 1.455(2) . ?
S2 O4 1.456(2) . ?
S2 C6 1.792(3) . ?
N1 C11 1.327(4) . ?
N1 C12 1.383(4) . ?
N2 C11 1.342(3) . ?
N2 C13 1.376(4) . ?
N2 C14 1.471(4) . ?
N3 C30 1.337(4) . ?
N3 C31 1.371(4) . ?
N3 C29 1.469(3) . ?
N4 C30 1.316(4) . ?
N4 C32 1.383(4) . ?
N4 Zn 1.974(2) 4_576 ?
N5 C33 1.316(4) . ?
N5 C35 1.368(4) . ?
N6 C33 1.337(4) . ?
N6 C34 1.378(4) . ?
N6 C36 1.475(4) . ?
C1 C2 1.365(4) . ?
C1 C10 1.429(4) . ?
C2 C3 1.408(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.362(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.411(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.430(4) . ?
C5 C10 1.432(4) . ?
C6 C7 1.365(4) . ?
C7 C8 1.414(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.366(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.421(4) . ?
C9 H9A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.348(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.519(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.409(4) . ?
C15 C28 1.412(4) . ?
C16 C17 1.425(4) . ?
C16 C21 1.450(4) . ?
C17 C18 1.362(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.418(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.351(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.437(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.401(4) . ?
C22 C23 1.411(4) . ?
C22 C29 1.519(3) . ?
C23 C24 1.424(4) . ?
C23 C28 1.454(4) . ?
C24 C25 1.352(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.418(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.359(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.437(4) . ?
C27 H27A 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9500 . ?
C31 C32 1.340(4) . ?
C31 H31A 0.9500 . ?
C33 H33A 0.9500 . ?
C32 H32A 0.9500 . ?
C34 C35 1.354(4) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.519(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C39 1.400(4) 3_676 ?
C37 C38 1.406(5) . ?
C38 C43 1.437(4) . ?
C38 C39 1.445(4) . ?
C39 C37 1.400(4) 3_676 ?
C39 C40 1.435(5) . ?
C40 C41 1.357(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.418(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.350(5) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
O11S C11S 1.231(4) . ?
N1S C11S 1.324(4) . ?
N1S C13S 1.437(6) . ?
N1S C12S 1.476(6) . ?
C11S H11B 0.9500 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C13S H13D 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 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
N1 Zn N5 114.56(10) . . ?
N1 Zn N4 110.27(9) . 4_575 ?
N5 Zn N4 115.45(10) . 4_575 ?
N1 Zn O1 108.24(9) . . ?
N5 Zn O1 108.16(9) . . ?
N4 Zn O1 98.72(9) 4_575 . ?
O3 S1 O2 114.93(13) . . ?
O3 S1 O1 110.36(13) . . ?
O2 S1 O1 111.35(13) . . ?
O3 S1 C1 106.58(13) . . ?
O2 S1 C1 106.51(14) . . ?
O1 S1 C1 106.59(12) . . ?
O5 S2 O6 113.27(13) . . ?
O5 S2 O4 112.95(12) . . ?
O6 S2 O4 113.32(13) . . ?
O5 S2 C6 105.70(13) . . ?
O6 S2 C6 105.90(13) . . ?
O4 S2 C6 104.73(12) . . ?
S1 O1 Zn 130.39(13) . . ?
C11 N1 C12 106.0(2) . . ?
C11 N1 Zn 123.9(2) . . ?
C12 N1 Zn 129.42(19) . . ?
C11 N2 C13 107.0(2) . . ?
C11 N2 C14 125.3(2) . . ?
C13 N2 C14 127.4(2) . . ?
C30 N3 C31 107.3(2) . . ?
C30 N3 C29 127.2(2) . . ?
C31 N3 C29 125.0(2) . . ?
C30 N4 C32 105.4(2) . . ?
C30 N4 Zn 125.9(2) . 4_576 ?
C32 N4 Zn 127.9(2) . 4_576 ?
C33 N5 C35 106.5(2) . . ?
C33 N5 Zn 122.18(19) . . ?
C35 N5 Zn 131.1(2) . . ?
C33 N6 C34 107.6(3) . . ?
C33 N6 C36 125.9(2) . . ?
C34 N6 C36 126.4(2) . . ?
C2 C1 C10 121.0(3) . . ?
C2 C1 S1 117.8(2) . . ?
C10 C1 S1 121.1(2) . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C4 C5 C6 122.7(3) . . ?
C4 C5 C10 118.8(3) . . ?
C6 C5 C10 118.5(3) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 S2 118.7(2) . . ?
C5 C6 S2 120.6(2) . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C9 C10 C1 123.2(3) . . ?
C9 C10 C5 118.8(2) . . ?
C1 C10 C5 118.0(3) . . ?
N1 C11 N2 111.0(3) . . ?
N1 C11 H11A 124.5 . . ?
N2 C11 H11A 124.5 . . ?
C13 C12 N1 108.8(3) . . ?
C13 C12 H12A 125.6 . . ?
N1 C12 H12A 125.6 . . ?
C12 C13 N2 107.1(3) . . ?
C12 C13 H13A 126.4 . . ?
N2 C13 H13A 126.4 . . ?
N2 C14 C15 112.9(2) . . ?
N2 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C28 120.5(2) . . ?
C16 C15 C14 119.6(3) . . ?
C28 C15 C14 119.9(2) . . ?
C15 C16 C17 122.4(2) . . ?
C15 C16 C21 119.8(3) . . ?
C17 C16 C21 117.8(3) . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20A 119.0 . . ?
C21 C20 H20A 119.0 . . ?
C22 C21 C20 122.7(2) . . ?
C22 C21 C16 119.5(2) . . ?
C20 C21 C16 117.8(3) . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 C29 119.5(2) . . ?
C23 C22 C29 119.3(2) . . ?
C22 C23 C24 123.2(2) . . ?
C22 C23 C28 119.2(3) . . ?
C24 C23 C28 117.7(3) . . ?
C25 C24 C23 122.7(3) . . ?
C25 C24 H24A 118.6 . . ?
C23 C24 H24A 118.6 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C28 121.7(3) . . ?
C26 C27 H27A 119.2 . . ?
C28 C27 H27A 119.2 . . ?
C15 C28 C27 122.7(2) . . ?
C15 C28 C23 119.8(3) . . ?
C27 C28 C23 117.6(3) . . ?
N3 C29 C22 113.2(2) . . ?
N3 C29 H29A 108.9 . . ?
C22 C29 H29A 108.9 . . ?
N3 C29 H29B 108.9 . . ?
C22 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
N4 C30 N3 111.3(2) . . ?
N4 C30 H30A 124.4 . . ?
N3 C30 H30A 124.4 . . ?
C32 C31 N3 106.5(3) . . ?
C32 C31 H31A 126.8 . . ?
N3 C31 H31A 126.8 . . ?
N5 C33 N6 110.8(3) . . ?
N5 C33 H33A 124.6 . . ?
N6 C33 H33A 124.6 . . ?
C31 C32 N4 109.5(3) . . ?
C31 C32 H32A 125.3 . . ?
N4 C32 H32A 125.3 . . ?
C35 C34 N6 105.8(3) . . ?
C35 C34 H34A 127.1 . . ?
N6 C34 H34A 127.1 . . ?
C34 C35 N5 109.4(3) . . ?
C34 C35 H35A 125.3 . . ?
N5 C35 H35A 125.3 . . ?
N6 C36 C37 110.4(2) . . ?
N6 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
N6 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C39 C37 C38 120.6(3) 3_676 . ?
C39 C37 C36 119.8(3) 3_676 . ?
C38 C37 C36 119.6(3) . . ?
C37 C38 C43 122.6(3) . . ?
C37 C38 C39 119.8(3) . . ?
C43 C38 C39 117.6(3) . . ?
C37 C39 C40 122.1(3) 3_676 . ?
C37 C39 C38 119.5(3) 3_676 . ?
C40 C39 C38 118.3(3) . . ?
C41 C40 C39 121.7(3) . . ?
C41 C40 H40A 119.1 . . ?
C39 C40 H40A 119.1 . . ?
C40 C41 C42 119.4(4) . . ?
C40 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
C43 C42 C41 121.6(3) . . ?
C43 C42 H42A 119.2 . . ?
C41 C42 H42A 119.2 . . ?
C42 C43 C38 121.2(3) . . ?
C42 C43 H43A 119.4 . . ?
C38 C43 H43A 119.4 . . ?
C11S N1S C13S 121.6(4) . . ?
C11S N1S C12S 118.8(4) . . ?
C13S N1S C12S 119.6(4) . . ?
O11S C11S N1S 123.3(4) . . ?
O11S C11S H11B 118.4 . . ?
N1S C11S H11B 118.4 . . ?
N1S C13S H13B 109.5 . . ?
N1S C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
N1S C13S H13D 109.5 . . ?
H13B C13S H13D 109.5 . . ?
H13C C13S H13D 109.5 . . ?
N1S C12S H12B 109.5 . . ?
N1S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N1S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 O1 Zn -179.75(14) . . . . ?
O2 S1 O1 Zn -50.87(19) . . . . ?
C1 S1 O1 Zn 64.91(18) . . . . ?
O3 S1 C1 C2 115.0(2) . . . . ?
O2 S1 C1 C2 -8.1(3) . . . . ?
O1 S1 C1 C2 -127.1(2) . . . . ?
O3 S1 C1 C10 -61.4(2) . . . . ?
O2 S1 C1 C10 175.5(2) . . . . ?
O1 S1 C1 C10 56.5(2) . . . . ?
C10 C1 C2 C3 0.6(4) . . . . ?
S1 C1 C2 C3 -175.8(2) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
C3 C4 C5 C10 -0.3(4) . . . . ?
C4 C5 C6 C7 174.3(3) . . . . ?
C10 C5 C6 C7 -5.3(4) . . . . ?
C4 C5 C6 S2 -7.2(4) . . . . ?
C10 C5 C6 S2 173.1(2) . . . . ?
O5 S2 C6 C7 1.9(3) . . . . ?
O6 S2 C6 C7 -118.5(2) . . . . ?
O4 S2 C6 C7 121.5(2) . . . . ?
O5 S2 C6 C5 -176.5(2) . . . . ?
O6 S2 C6 C5 63.0(2) . . . . ?
O4 S2 C6 C5 -57.0(2) . . . . ?
C5 C6 C7 C8 3.9(4) . . . . ?
S2 C6 C7 C8 -174.5(2) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 C10 -3.7(4) . . . . ?
C8 C9 C10 C1 -176.3(3) . . . . ?
C8 C9 C10 C5 2.2(4) . . . . ?
C2 C1 C10 C9 177.2(3) . . . . ?
S1 C1 C10 C9 -6.5(4) . . . . ?
C2 C1 C10 C5 -1.3(4) . . . . ?
S1 C1 C10 C5 175.0(2) . . . . ?
C4 C5 C10 C9 -177.4(2) . . . . ?
C6 C5 C10 C9 2.2(4) . . . . ?
C4 C5 C10 C1 1.1(4) . . . . ?
C6 C5 C10 C1 -179.2(2) . . . . ?
C12 N1 C11 N2 -0.1(3) . . . . ?
Zn N1 C11 N2 171.60(18) . . . . ?
C13 N2 C11 N1 0.3(3) . . . . ?
C14 N2 C11 N1 -174.4(2) . . . . ?
C11 N1 C12 C13 -0.1(3) . . . . ?
Zn N1 C12 C13 -171.2(2) . . . . ?
N1 C12 C13 N2 0.2(3) . . . . ?
C11 N2 C13 C12 -0.3(3) . . . . ?
C14 N2 C13 C12 174.2(3) . . . . ?
C11 N2 C14 C15 -128.7(3) . . . . ?
C13 N2 C14 C15 57.7(4) . . . . ?
N2 C14 C15 C16 87.7(3) . . . . ?
N2 C14 C15 C28 -93.8(3) . . . . ?
C28 C15 C16 C17 179.7(3) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C28 C15 C16 C21 -0.8(4) . . . . ?
C14 C15 C16 C21 177.7(2) . . . . ?
C15 C16 C17 C18 179.5(3) . . . . ?
C21 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C19 C20 C21 C22 -178.7(3) . . . . ?
C19 C20 C21 C16 0.3(4) . . . . ?
C15 C16 C21 C22 -0.8(4) . . . . ?
C17 C16 C21 C22 178.7(3) . . . . ?
C15 C16 C21 C20 -179.9(3) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C20 C21 C22 C23 -178.5(3) . . . . ?
C16 C21 C22 C23 2.4(4) . . . . ?
C20 C21 C22 C29 2.4(4) . . . . ?
C16 C21 C22 C29 -176.7(2) . . . . ?
C21 C22 C23 C24 178.0(3) . . . . ?
C29 C22 C23 C24 -2.9(4) . . . . ?
C21 C22 C23 C28 -2.4(4) . . . . ?
C29 C22 C23 C28 176.7(2) . . . . ?
C22 C23 C24 C25 180.0(3) . . . . ?
C28 C23 C24 C25 0.4(5) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C16 C15 C28 C27 -179.3(3) . . . . ?
C14 C15 C28 C27 2.2(4) . . . . ?
C16 C15 C28 C23 0.8(4) . . . . ?
C14 C15 C28 C23 -177.7(2) . . . . ?
C26 C27 C28 C15 179.2(3) . . . . ?
C26 C27 C28 C23 -1.0(4) . . . . ?
C22 C23 C28 C15 0.8(4) . . . . ?
C24 C23 C28 C15 -179.6(3) . . . . ?
C22 C23 C28 C27 -179.1(3) . . . . ?
C24 C23 C28 C27 0.5(4) . . . . ?
C30 N3 C29 C22 54.3(4) . . . . ?
C31 N3 C29 C22 -134.6(3) . . . . ?
C21 C22 C29 N3 -96.4(3) . . . . ?
C23 C22 C29 N3 84.5(3) . . . . ?
C32 N4 C30 N3 -1.8(3) . . . . ?
Zn N4 C30 N3 -172.67(18) 4_576 . . . ?
C31 N3 C30 N4 1.9(3) . . . . ?
C29 N3 C30 N4 174.3(2) . . . . ?
C30 N3 C31 C32 -1.1(3) . . . . ?
C29 N3 C31 C32 -173.7(3) . . . . ?
C35 N5 C33 N6 -0.5(4) . . . . ?
Zn N5 C33 N6 -175.25(19) . . . . ?
C34 N6 C33 N5 0.6(4) . . . . ?
C36 N6 C33 N5 -177.3(3) . . . . ?
N3 C31 C32 N4 0.0(4) . . . . ?
C30 N4 C32 C31 1.1(4) . . . . ?
Zn N4 C32 C31 171.7(2) 4_576 . . . ?
C33 N6 C34 C35 -0.4(4) . . . . ?
C36 N6 C34 C35 177.5(3) . . . . ?
N6 C34 C35 N5 0.1(4) . . . . ?
C33 N5 C35 C34 0.2(4) . . . . ?
Zn N5 C35 C34 174.3(2) . . . . ?
C33 N6 C36 C37 -7.9(4) . . . . ?
C34 N6 C36 C37 174.6(3) . . . . ?
N6 C36 C37 C39 89.9(3) . . . 3_676 ?
N6 C36 C37 C38 -88.5(3) . . . . ?
C39 C37 C38 C43 -177.7(3) 3_676 . . . ?
C36 C37 C38 C43 0.7(4) . . . . ?
C39 C37 C38 C39 2.2(5) 3_676 . . . ?
C36 C37 C38 C39 -179.4(3) . . . . ?
C37 C38 C39 C37 -2.1(5) . . . 3_676 ?
C43 C38 C39 C37 177.7(3) . . . 3_676 ?
C37 C38 C39 C40 176.0(3) . . . . ?
C43 C38 C39 C40 -4.1(4) . . . . ?
C37 C39 C40 C41 -179.4(3) 3_676 . . . ?
C38 C39 C40 C41 2.5(5) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C41 C42 C43 -2.0(6) . . . . ?
C41 C42 C43 C38 0.2(6) . . . . ?
C37 C38 C43 C42 -177.3(3) . . . . ?
C39 C38 C43 C42 2.8(5) . . . . ?
C13S N1S C11S O11S -178.8(4) . . . . ?
C12S N1S C11S O11S 0.8(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11A O5 0.95 2.29 3.200(4) 160.5 2
C14 H14A O6 0.99 2.42 3.328(4) 152.3 .
C29 H29A O6 0.99 2.65 3.593(4) 159.8 3_566
C29 H29B O4 0.99 2.47 3.317(3) 143.8 4_566
C31 H31A O4 0.95 2.39 3.165(4) 138.5 4_566
C33 H33A O11S 0.95 2.10 3.007(4) 160.3 4_576
C32 H32A O11S 0.95 2.37 3.199(4) 146.1 1_556
C36 H36A O3 0.99 2.43 3.312(4) 147.9 2_655
C12S H12D O3 0.98 2.66 3.255(5) 119.7 .

_refine_diff_density_max         1.009
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.071



