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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_ups3411am_zn15ndsaanopy_0m
_database_code_depnum_ccdc_archive 'CCDC 1976414'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-25 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         'C39 H33 N3 O9 S2 Zn'
_chemical_formula_sum            'C39 H33 N3 O9 S2 Zn'
_chemical_formula_weight         817.19

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      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                   11.0983(6)
_cell_length_b                   13.4007(7)
_cell_length_c                   14.5973(8)
_cell_angle_alpha                76.060(3)
_cell_angle_beta                 73.461(3)
_cell_angle_gamma                83.396(3)
_cell_volume                     2017.35(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10008
_cell_measurement_theta_min      1.8330
_cell_measurement_theta_max      28.364

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             1292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.768
_shelx_estimated_absorpt_T_min   0.85170
_shelx_estimated_absorpt_T_max   1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35665
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10008
_reflns_number_gt                6808
_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       ?
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1496P)²+0.3741P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0029(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10008
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.2242
_refine_ls_wR_factor_gt          0.1947
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Zn1 Zn 0.22207(4) 0.09848(3) 1.24675(3) 0.04149(17) Uani 1 1 d . . . . .
S2 S 0.46261(8) -0.03685(6) 1.28335(6) 0.0353(2) Uani 1 1 d . . . . .
C2 C 0.4630(3) 0.2173(2) 0.9219(2) 0.0372(7) Uani 1 1 d . . . . .
H2 H 0.530763 0.175568 0.896042 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4603(3) 0.4245(2) 0.6973(2) 0.0338(7) Uani 1 1 d . . . . .
C6 C 0.5146(3) 0.3353(2) 0.7617(2) 0.0390(7) Uani 1 1 d . . . . .
H6A H 0.527834 0.275815 0.732472 0.047 Uiso 1 1 calc R U . . .
H6B H 0.596009 0.352987 0.763704 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4930(3) 0.5253(2) 0.6870(2) 0.0390(7) Uani 1 1 d . . . . .
C15 C 0.3313(3) 0.4886(3) 0.5809(2) 0.0408(8) Uani 1 1 d . . . . .
C1 C 0.3959(3) 0.1877(3) 1.0164(2) 0.0423(8) Uani 1 1 d . . . . .
H1 H 0.418375 0.125769 1.054080 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3674(3) 0.5894(3) 0.5689(2) 0.0409(8) Uani 1 1 d . . . . .
C13 C 0.4466(3) 0.6088(3) 0.6217(3) 0.0410(8) Uani 1 1 d . . . . .
C5 C 0.2919(4) 0.2491(3) 1.0594(2) 0.0428(8) Uani 1 1 d . . . . .
C19 C 0.3390(4) 0.3036(3) 0.6553(3) 0.0520(9) Uani 1 1 d . . . . .
H19 H 0.369106 0.248181 0.696355 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3339(4) 0.3677(3) 0.9023(3) 0.0470(9) Uani 1 1 d . . . . .
H3 H 0.313557 0.429192 0.862794 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5727(4) 0.5491(3) 0.7403(3) 0.0540(10) Uani 1 1 d . . . . .
H9 H 0.603155 0.496168 0.783357 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2641(4) 0.3408(3) 0.9958(3) 0.0543(10) Uani 1 1 d . . . . .
H4 H 0.196146 0.383843 1.019074 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2468(4) 0.4665(4) 0.5304(3) 0.0588(11) Uani 1 1 d . . . . .
H16 H 0.214423 0.519974 0.489002 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4832(5) 0.7116(3) 0.6138(4) 0.0608(11) Uani 1 1 d . . . . .
H12 H 0.453264 0.766949 0.572541 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2138(5) 0.3694(4) 0.5422(4) 0.0728(14) Uani 1 1 d . . . . .
H17 H 0.160211 0.356428 0.508194 0.087 Uiso 1 1 calc R U . . .
C10 C 0.6047(6) 0.6470(4) 0.7293(4) 0.0776(15) Uani 1 1 d . . . . .
H10 H 0.656592 0.660616 0.764435 0.093 Uiso 1 1 calc R U . . .
C11 C 0.5583(6) 0.7285(3) 0.6638(4) 0.0784(16) Uani 1 1 d . . . . .
H11 H 0.581328 0.795287 0.655969 0.094 Uiso 1 1 calc R U . . .
C18 C 0.2612(5) 0.2863(4) 0.6072(4) 0.0716(13) Uani 1 1 d . . . . .
H18 H 0.237314 0.219683 0.615620 0.086 Uiso 1 1 calc R U . . .
N32 N 0.1987(3) 0.7237(2) 0.53417(19) 0.0385(6) Uani 1 1 d . . . . .
C20 C 0.3241(4) 0.6764(3) 0.4953(3) 0.0511(10) Uani 1 1 d . . . . .
H20A H 0.385137 0.729270 0.472387 0.061 Uiso 1 1 calc R U . . .
H20B H 0.322462 0.650066 0.439315 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1375(4) 0.7782(3) 0.4695(2) 0.0475(9) Uani 1 1 d . . . . .
H22 H 0.172709 0.781272 0.402981 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1472(4) 0.7192(3) 0.6310(3) 0.0558(11) Uani 1 1 d . . . . .
H23 H 0.189845 0.681652 0.675651 0.067 Uiso 1 1 calc R U . . .
O2 O 0.3928(2) 0.06159(17) 1.25783(18) 0.0392(5) Uani 1 1 d . . . . .
O4 O 0.3816(3) -0.12041(19) 1.3305(2) 0.0535(7) Uani 1 1 d . . . . .
O1 O 0.2244(3) 0.2244(2) 1.14775(19) 0.0614(8) Uani 1 1 d . . . . .
O3 O 0.5628(3) -0.0561(2) 1.2012(2) 0.0605(8) Uani 1 1 d . . . . .
O5 O 0.1381(3) 0.1248(2) 1.37385(19) 0.0586(8) Uani 1 1 d . . . . .
C25 C -0.0347(4) 0.2316(4) 1.3354(3) 0.0589(12) Uani 1 1 d . . . . .
H25 H -0.001240 0.236836 1.268386 0.071 Uiso 1 1 calc R U . . .
C24 C -0.0256(4) 0.1712(3) 1.5009(3) 0.0545(11) Uani 1 1 d . . . . .
H24 H 0.014521 0.134336 1.547480 0.065 Uiso 1 1 calc R U . . .
N1 N 0.4330(3) 0.30695(19) 0.86433(19) 0.0338(6) Uani 1 1 d . . . . .
C27 C 0.5368(3) -0.0158(2) 1.3704(2) 0.0345(7) Uani 1 1 d . . . . .
C32 C 0.0316(3) 0.1730(3) 1.4011(2) 0.0433(8) Uani 1 1 d . . . . .
O6 O 0.1170(4) 0.0045(4) 1.2253(3) 0.1062(15) Uani 1 1 d . . . . .
S1 S 0.14602(13) -0.08450(10) 1.18674(9) 0.0674(3) Uani 1 1 d . . . . .
O7 O 0.1137(7) -0.1730(5) 1.2640(4) 0.173(3) Uani 1 1 d . . . . .
O8 O 0.2701(4) -0.0870(4) 1.1255(3) 0.1176(18) Uani 1 1 d . . . . .
C35 C 0.0472(4) -0.0028(3) 1.0248(3) 0.0474(9) Uani 1 1 d . . . . .
C34 C 0.0351(4) -0.0745(3) 1.1162(3) 0.0551(10) Uani 1 1 d . . . . .
C36 C 0.1494(4) 0.0636(4) 0.9804(3) 0.0601(11) Uani 1 1 d . . . . .
H36 H 0.212806 0.059693 1.011474 0.072 Uiso 1 1 calc R U . . .
C33 C -0.0617(5) -0.1369(4) 1.1536(3) 0.0689(13) Uani 1 1 d . . . . .
H33 H -0.066305 -0.184454 1.212401 0.083 Uiso 1 1 calc R U . . .
C37 C 0.1566(5) 0.1318(4) 0.8947(4) 0.0731(14) Uani 1 1 d . . . . .
H37 H 0.223445 0.175146 0.867626 0.088 Uiso 1 1 calc R U . . .
C46 C 0.6794(10) 0.2007(7) 0.0894(6) 0.144(3) Uani 1 1 d . . . . .
H46A H 0.596107 0.232652 0.101100 0.216 Uiso 1 1 calc R U . . .
H46B H 0.678148 0.133780 0.132106 0.216 Uiso 1 1 calc R U . . .
H46C H 0.708214 0.194000 0.022519 0.216 Uiso 1 1 calc R U . . .
C45 C 0.8881(10) 0.2201(7) 0.1017(8) 0.168(5) Uani 1 1 d . . . . .
H45A H 0.940226 0.270736 0.105199 0.252 Uiso 1 1 calc R U . . .
H45B H 0.921134 0.198818 0.040708 0.252 Uiso 1 1 calc R U . . .
H45C H 0.887022 0.161609 0.154982 0.252 Uiso 1 1 calc R U . . .
N5 N 0.7631(6) 0.2633(4) 0.1082(4) 0.1002(17) Uani 1 1 d . . . . .
C44 C 0.3787(3) 0.4059(2) 0.6463(2) 0.0375(7) Uani 1 1 d . . . . .
C47 C 0.7410(8) 0.3503(6) 0.1325(5) 0.099(2) Uani 1 1 d . . . . .
H47 H 0.658645 0.376306 0.137079 0.119 Uiso 1 1 calc R U . . .
O18 O 0.8036(5) 0.4040(3) 0.1501(4) 0.1099(16) Uani 1 1 d . . . . .
C129 C 0.4665(3) -0.0073(2) 1.4664(2) 0.0318(6) Uani 1 1 d . . . . .
C130 C 0.3329(3) -0.0123(3) 1.5012(3) 0.0400(7) Uani 1 1 d . . . . .
H130 H 0.287780 -0.020728 1.458979 0.048 Uiso 1 1 calc R U . . .
C128 C 0.6638(3) -0.0084(3) 1.3407(3) 0.0401(7) Uani 1 1 d . . . . .
H128 H 0.707432 -0.012098 1.276843 0.048 Uiso 1 1 calc R U . . .
C127 C 0.7300(3) 0.0050(3) 1.4064(3) 0.0436(8) Uani 1 1 d . . . . .
H127 H 0.817067 0.008828 1.385875 0.052 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
Zn1 O5 1.921(3) . ?
Zn1 O1 1.936(3) . ?
Zn1 O2 1.944(2) . ?
Zn1 O6 1.945(4) . ?
S2 O4 1.430(3) . ?
S2 O3 1.437(3) . ?
S2 O2 1.474(2) . ?
S2 C27 1.786(3) . ?
C2 C1 1.355(5) . ?
C2 N1 1.356(4) . ?
C7 C44 1.400(5) . ?
C7 C8 1.401(5) . ?
C7 C6 1.514(4) . ?
C6 N1 1.497(4) . ?
C8 C13 1.435(5) . ?
C8 C9 1.437(5) . ?
C15 C14 1.409(5) . ?
C15 C44 1.436(5) . ?
C15 C16 1.439(6) . ?
C1 C5 1.420(5) . ?
C14 C13 1.403(6) . ?
C14 C20 1.518(4) . ?
C13 C12 1.449(5) . ?
C5 O1 1.280(4) . ?
C5 C4 1.412(5) . ?
C19 C18 1.328(6) . ?
C19 C44 1.452(5) . ?
C3 C4 1.349(5) . ?
C3 N1 1.357(4) . ?
C9 C10 1.359(6) . ?
C16 C17 1.349(7) . ?
C12 C11 1.323(7) . ?
C17 C18 1.434(7) . ?
C10 C11 1.421(8) . ?
N32 C22 1.344(4) . ?
N32 C23 1.355(4) . ?
N32 C20 1.477(4) . ?
C22 C24 1.353(5) 2_567 ?
C23 C25 1.360(5) 2_567 ?
O5 C32 1.285(4) . ?
C25 C32 1.410(5) . ?
C24 C32 1.409(5) . ?
C27 C128 1.360(5) . ?
C27 C129 1.421(5) . ?
O6 S1 1.405(4) . ?
S1 O8 1.414(5) . ?
S1 O7 1.425(5) . ?
S1 C34 1.791(4) . ?
C35 C35 1.419(8) 2_557 ?
C35 C34 1.425(6) . ?
C35 C36 1.426(6) . ?
C34 C33 1.344(6) . ?
C36 C37 1.348(7) . ?
C33 C37 1.412(7) 2_557 ?
C46 N5 1.441(9) . ?
C45 N5 1.426(10) . ?
N5 C47 1.277(8) . ?
C47 O18 1.173(8) . ?
C129 C130 1.428(5) . ?
C129 C129 1.447(6) 2_658 ?
C130 C127 1.353(5) 2_658 ?
C128 C127 1.417(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O1 109.83(12) . . ?
O5 Zn1 O2 101.75(11) . . ?
O1 Zn1 O2 108.49(12) . . ?
O5 Zn1 O6 105.10(17) . . ?
O1 Zn1 O6 107.67(18) . . ?
O2 Zn1 O6 123.37(15) . . ?
O4 S2 O3 114.38(18) . . ?
O4 S2 O2 112.64(16) . . ?
O3 S2 O2 111.45(17) . . ?
O4 S2 C27 107.65(16) . . ?
O3 S2 C27 106.03(17) . . ?
O2 S2 C27 103.83(14) . . ?
C1 C2 N1 121.1(3) . . ?
C44 C7 C8 119.9(3) . . ?
C44 C7 C6 119.7(3) . . ?
C8 C7 C6 120.4(3) . . ?
N1 C6 C7 113.7(2) . . ?
C7 C8 C13 120.1(3) . . ?
C7 C8 C9 122.1(3) . . ?
C13 C8 C9 117.8(3) . . ?
C14 C15 C44 119.0(3) . . ?
C14 C15 C16 121.9(3) . . ?
C44 C15 C16 119.0(3) . . ?
C2 C1 C5 121.6(3) . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 C20 120.1(3) . . ?
C15 C14 C20 119.4(4) . . ?
C14 C13 C8 119.8(3) . . ?
C14 C13 C12 122.3(3) . . ?
C8 C13 C12 117.9(4) . . ?
O1 C5 C4 120.8(3) . . ?
O1 C5 C1 124.3(3) . . ?
C4 C5 C1 114.9(3) . . ?
C18 C19 C44 122.5(4) . . ?
C4 C3 N1 121.6(3) . . ?
C10 C9 C8 121.7(4) . . ?
C3 C4 C5 121.6(3) . . ?
C17 C16 C15 121.2(4) . . ?
C11 C12 C13 121.5(4) . . ?
C16 C17 C18 120.1(4) . . ?
C9 C10 C11 119.5(5) . . ?
C12 C11 C10 121.5(4) . . ?
C19 C18 C17 120.5(4) . . ?
C22 N32 C23 119.3(3) . . ?
C22 N32 C20 117.8(3) . . ?
C23 N32 C20 122.8(3) . . ?
N32 C20 C14 114.2(3) . . ?
N32 C22 C24 121.3(3) . 2_567 ?
N32 C23 C25 121.7(3) . 2_567 ?
S2 O2 Zn1 133.99(15) . . ?
C5 O1 Zn1 131.2(3) . . ?
C32 O5 Zn1 128.7(2) . . ?
C23 C25 C32 120.6(3) 2_567 . ?
C22 C24 C32 121.6(3) 2_567 . ?
C2 N1 C3 119.3(3) . . ?
C2 N1 C6 117.5(3) . . ?
C3 N1 C6 123.1(3) . . ?
C128 C27 C129 121.3(3) . . ?
C128 C27 S2 117.0(3) . . ?
C129 C27 S2 121.7(3) . . ?
O5 C32 C24 121.0(3) . . ?
O5 C32 C25 123.5(3) . . ?
C24 C32 C25 115.5(3) . . ?
S1 O6 Zn1 132.2(3) . . ?
O6 S1 O8 112.3(3) . . ?
O6 S1 O7 109.5(4) . . ?
O8 S1 O7 115.6(4) . . ?
O6 S1 C34 103.2(2) . . ?
O8 S1 C34 110.0(2) . . ?
O7 S1 C34 105.3(3) . . ?
C35 C35 C34 118.4(5) 2_557 . ?
C35 C35 C36 118.2(5) 2_557 . ?
C34 C35 C36 123.4(4) . . ?
C33 C34 C35 120.8(4) . . ?
C33 C34 S1 117.2(4) . . ?
C35 C34 S1 122.0(3) . . ?
C37 C36 C35 121.8(4) . . ?
C34 C33 C37 121.3(5) . 2_557 ?
C36 C37 C33 119.4(4) . 2_557 ?
C47 N5 C45 115.2(7) . . ?
C47 N5 C46 129.5(8) . . ?
C45 N5 C46 115.2(7) . . ?
C7 C44 C15 120.7(3) . . ?
C7 C44 C19 122.7(3) . . ?
C15 C44 C19 116.6(3) . . ?
O18 C47 N5 132.9(8) . . ?
C27 C129 C130 123.9(3) . . ?
C27 C129 C129 118.5(4) . 2_658 ?
C130 C129 C129 117.5(4) . 2_658 ?
C127 C130 C129 122.0(3) 2_658 . ?
C27 C128 C127 120.4(3) . . ?
C130 C127 C128 120.2(3) 2_658 . ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.121



####################################################################### 
# 
# 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 1976417'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H60 Cd N6 O12 S2'
_chemical_formula_sum            'C68 H60 Cd N6 O12 S2'
_chemical_formula_weight         1329.74

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                   10.1650(6)
_cell_length_b                   12.5470(7)
_cell_length_c                   14.9573(8)
_cell_angle_alpha                69.583(2)
_cell_angle_beta                 89.940(2)
_cell_angle_gamma                81.668(2)
_cell_volume                     1766.42(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8652
_cell_measurement_theta_min      2.8330
_cell_measurement_theta_max      28.296

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             686
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.429
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30004
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.753
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8652
_reflns_number_gt                7200
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1309P)²+1.0192P] 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         8652
_refine_ls_number_parameters     453
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1947
_refine_ls_wR_factor_gt          0.1805
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.005
_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 0.500000 0.000000 1.000000 0.04494(11) Uani 1 2 d S . P . .
O1 O 0.3949(3) 0.1052(2) 0.85583(19) 0.0724(8) Uani 1 1 d . . . . .
O2 O 0.4857(3) 0.1591(2) 1.03896(18) 0.0562(6) Uani 1 1 d . . . . .
O1S O 0.3000(10) -0.0135(11) 1.0613(12) 0.094(3) Uani 0.386(8) 1 d D U P A 1
N1S N 0.1146(9) 0.0260(8) 1.1336(6) 0.121(3) Uani 0.386(8) 1 d D U P A 1
C1S C 0.1985(9) 0.0460(9) 1.0601(7) 0.100(3) Uani 0.386(8) 1 d D U P A 1
H1SA H 0.174059 0.110722 1.005636 0.120 Uiso 0.386(8) 1 calc R U P A 1
C2S C 0.126(2) -0.0701(11) 1.2262(9) 0.182(8) Uani 0.386(8) 1 d D U P A 1
H2SA H 0.057695 -0.053926 1.266042 0.273 Uiso 0.386(8) 1 calc R U P A 1
H2SB H 0.211789 -0.078945 1.256916 0.273 Uiso 0.386(8) 1 calc R U P A 1
H2SC H 0.115911 -0.139804 1.215728 0.273 Uiso 0.386(8) 1 calc R U P A 1
C3S C 0.0242(14) 0.1366(8) 1.1363(11) 0.131(5) Uani 0.386(8) 1 d D U P A 1
H3SA H 0.029552 0.139321 1.199540 0.196 Uiso 0.386(8) 1 calc R U P A 1
H3SB H -0.066321 0.134913 1.119300 0.196 Uiso 0.386(8) 1 calc R U P A 1
H3SC H 0.053816 0.203498 1.091798 0.196 Uiso 0.386(8) 1 calc R U P A 1
O1T O 0.2898(7) -0.0299(6) 1.0673(7) 0.0846(18) Uani 0.614(8) 1 d D U P A 2
N1T N 0.0871(6) 0.0502(6) 1.0936(7) 0.116(2) Uani 0.614(8) 1 d D U P A 2
C1T C 0.2172(7) 0.0505(6) 1.0707(8) 0.096(2) Uani 0.614(8) 1 d D U P A 2
H1TA H 0.250806 0.119315 1.056854 0.115 Uiso 0.614(8) 1 calc R U P A 2
C2T C -0.0270(10) 0.1444(9) 1.0643(13) 0.155(5) Uani 0.614(8) 1 d D U P A 2
H2TA H 0.001963 0.214970 1.061349 0.232 Uiso 0.614(8) 1 calc R U P A 2
H2TB H -0.094424 0.127061 1.109981 0.232 Uiso 0.614(8) 1 calc R U P A 2
H2TC H -0.062862 0.152357 1.002566 0.232 Uiso 0.614(8) 1 calc R U P A 2
C3T C 0.0440(10) -0.0718(7) 1.1268(12) 0.155(5) Uani 0.614(8) 1 d D U P A 2
H3TA H 0.120538 -0.128777 1.132086 0.232 Uiso 0.614(8) 1 calc R U P A 2
H3TB H -0.020301 -0.074199 1.080865 0.232 Uiso 0.614(8) 1 calc R U P A 2
H3TC H 0.005424 -0.087326 1.187783 0.232 Uiso 0.614(8) 1 calc R U P A 2
N1 N 0.3125(2) 0.0298(2) 0.61904(18) 0.0407(5) Uani 1 1 d . . . . .
N2 N 0.6654(2) 0.4456(2) 0.94391(18) 0.0403(5) Uani 1 1 d . . . . .
C1 C 0.4231(3) -0.0247(3) 0.6744(2) 0.0490(7) Uani 1 1 d . . . . .
H1A H 0.479604 -0.079579 0.658177 0.059 Uiso 1 1 calc R U . . .
C2 C 0.4552(4) -0.0020(3) 0.7535(3) 0.0562(8) Uani 1 1 d . . . . .
H2A H 0.533223 -0.041137 0.789613 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3717(4) 0.0804(3) 0.7819(2) 0.0507(7) Uani 1 1 d . . . . .
C4 C 0.2582(4) 0.1379(3) 0.7192(3) 0.0611(9) Uani 1 1 d . . . . .
H4A H 0.200722 0.194922 0.732031 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2317(4) 0.1119(3) 0.6416(3) 0.0570(8) Uani 1 1 d . . . . .
H5A H 0.156101 0.151168 0.602537 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2840(3) 0.0047(3) 0.5322(2) 0.0451(6) Uani 1 1 d . . . . .
H6A H 0.333702 -0.069568 0.537710 0.054 Uiso 1 1 calc R U . . .
H6B H 0.314280 0.062362 0.477306 0.054 Uiso 1 1 calc R U . . .
C7 C 0.1372(3) 0.0036(2) 0.5156(2) 0.0400(6) Uani 1 1 d . . . . .
C8 C 0.0600(3) 0.0948(3) 0.4427(2) 0.0428(6) Uani 1 1 d . . . . .
C9 C 0.1130(4) 0.1956(3) 0.3848(3) 0.0599(9) Uani 1 1 d . . . . .
H9A H 0.201539 0.201249 0.395181 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0367(5) 0.2820(4) 0.3156(3) 0.0742(12) Uani 1 1 d . . . . .
H10A H 0.073520 0.345980 0.278836 0.089 Uiso 1 1 calc R U . . .
C11 C -0.0971(5) 0.2766(4) 0.2987(3) 0.0725(11) Uani 1 1 d . . . . .
H11A H -0.147611 0.336323 0.249904 0.087 Uiso 1 1 calc R U . . .
C12 C -0.1542(4) 0.1852(3) 0.3526(3) 0.0559(8) Uani 1 1 d . . . . .
H12A H -0.243731 0.183931 0.340852 0.067 Uiso 1 1 calc R U . . .
C13 C -0.0790(3) 0.0910(2) 0.4270(2) 0.0424(6) Uani 1 1 d . . . . .
C14 C 0.6203(3) 0.4001(3) 0.8818(2) 0.0487(7) Uani 1 1 d . . . . .
H14A H 0.629190 0.436489 0.816788 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5626(3) 0.3034(3) 0.9115(2) 0.0519(7) Uani 1 1 d . . . . .
H15A H 0.534342 0.274524 0.866557 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5449(3) 0.2460(3) 1.0088(2) 0.0443(6) Uani 1 1 d . . . . .
C17 C 0.5914(3) 0.2973(3) 1.0728(2) 0.0480(7) Uani 1 1 d . . . . .
H17A H 0.581669 0.264307 1.138087 0.058 Uiso 1 1 calc R U . . .
C18 C 0.7316(3) 0.5489(3) 0.9092(2) 0.0425(6) Uani 1 1 d . . . . .
H18A H 0.678854 0.611409 0.923228 0.051 Uiso 1 1 calc R U . . .
H18B H 0.737161 0.572389 0.840401 0.051 Uiso 1 1 calc R U . . .
C18A C 0.6493(3) 0.3936(3) 1.0384(2) 0.0463(6) Uani 1 1 d . . . . .
H18C H 0.678913 0.424938 1.081162 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8702(3) 0.5256(2) 0.9555(2) 0.0373(5) Uani 1 1 d . . . . .
C20 C 0.9738(3) 0.4629(2) 0.9236(2) 0.0369(5) Uani 1 1 d . . . . .
C21 C 0.9534(3) 0.4245(3) 0.8459(2) 0.0479(7) Uani 1 1 d . . . . .
H21A H 0.869270 0.441523 0.815526 0.058 Uiso 1 1 calc R U . . .
C22 C 1.0541(4) 0.3638(4) 0.8154(3) 0.0612(8) Uani 1 1 d . . . . .
H22A H 1.038157 0.339961 0.764641 0.073 Uiso 1 1 calc R U . . .
C23 C 1.1820(4) 0.3371(4) 0.8603(3) 0.0668(10) Uani 1 1 d . . . . .
H23A H 1.250123 0.294629 0.839810 0.080 Uiso 1 1 calc R U . . .
C24 C 1.2064(3) 0.3729(3) 0.9332(3) 0.0552(8) Uani 1 1 d . . . . .
H24A H 1.292119 0.355135 0.961339 0.066 Uiso 1 1 calc R U . . .
C25 C 1.1052(3) 0.4369(2) 0.9686(2) 0.0379(5) Uani 1 1 d . . . . .
S1 S 0.45171(8) 0.34104(7) 0.35770(6) 0.04778(18) Uani 1 1 d . U . . .
O3 O 0.5399(4) 0.3468(4) 0.2819(3) 0.1094(14) Uani 1 1 d . U . . .
O4 O 0.4543(4) 0.2269(3) 0.4212(3) 0.1055(14) Uani 1 1 d . U . . .
O5 O 0.3182(3) 0.4016(2) 0.32367(18) 0.0570(6) Uani 1 1 d . U . . .
C26 C 0.5244(5) 0.4321(4) 0.4068(4) 0.0756(11) Uani 1 1 d . U . . .
C27 C 0.6349(6) 0.4776(5) 0.3630(4) 0.0916(13) Uani 1 1 d . U . . .
H27A H 0.667907 0.461455 0.310389 0.110 Uiso 1 1 calc R U . . .
C28 C 0.6966(7) 0.5494(6) 0.4003(5) 0.1030(15) Uani 1 1 d . U . . .
H28A H 0.773208 0.576765 0.373484 0.124 Uiso 1 1 calc R U . . .
C29 C 0.6466(6) 0.5785(5) 0.4734(4) 0.0875(13) Uani 1 1 d . U . . .
H29A H 0.685802 0.629814 0.492972 0.105 Uiso 1 1 calc R U . . .
C30 C 0.5281(4) 0.5298(3) 0.5245(3) 0.0605(8) Uani 1 1 d . 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 O1S 2.234(9) . ?
Cd O1S 2.234(9) 2_657 ?
Cd O2 2.253(2) . ?
Cd O2 2.253(2) 2_657 ?
Cd O1 2.268(3) 2_657 ?
Cd O1 2.268(3) . ?
Cd O1T 2.384(6) 2_657 ?
Cd O1T 2.384(6) . ?
O1 C3 1.279(4) . ?
O2 C16 1.265(4) . ?
O1S C1S 1.179(6) . ?
N1S C1S 1.366(7) . ?
N1S C2S 1.476(10) . ?
N1S C3S 1.563(10) . ?
C1S H1SA 0.9300 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
O1T C1T 1.178(6) . ?
N1T C1T 1.366(7) . ?
N1T C2T 1.475(10) . ?
N1T C3T 1.563(10) . ?
C1T H1TA 0.9300 . ?
C2T H2TA 0.9600 . ?
C2T H2TB 0.9600 . ?
C2T H2TC 0.9600 . ?
C3T H3TA 0.9600 . ?
C3T H3TB 0.9600 . ?
C3T H3TC 0.9600 . ?
N1 C1 1.343(4) . ?
N1 C5 1.359(4) . ?
N1 C6 1.477(4) . ?
N2 C18A 1.356(4) . ?
N2 C14 1.358(4) . ?
N2 C18 1.477(4) . ?
C1 C2 1.359(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.423(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.421(5) . ?
C4 C5 1.347(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.516(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.409(4) . ?
C7 C13 1.409(4) 2_556 ?
C8 C9 1.440(5) . ?
C8 C13 1.443(4) . ?
C9 C10 1.350(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.400(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.361(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.429(5) . ?
C12 H12A 0.9300 . ?
C14 C15 1.358(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.405(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.440(4) . ?
C17 C18A 1.357(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.514(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18A H18C 0.9300 . ?
C19 C20 1.406(4) . ?
C19 C25 1.407(4) 2_767 ?
C20 C21 1.429(4) . ?
C20 C25 1.437(4) . ?
C21 C22 1.361(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.404(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.351(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.428(4) . ?
C24 H24A 0.9300 . ?
S1 O4 1.412(3) . ?
S1 O3 1.432(4) . ?
S1 O5 1.453(3) . ?
S1 C26 1.794(4) . ?
C26 C30 1.355(6) 2_666 ?
C26 C27 1.393(7) . ?
C27 C28 1.425(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.346(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.515(7) . ?
C29 H29A 0.9300 . ?
C30 C30 1.390(6) 2_666 ?

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
O1S Cd O1S 180.0(8) . 2_657 ?
O1S Cd O2 84.2(4) . . ?
O1S Cd O2 95.8(4) 2_657 . ?
O1S Cd O2 95.8(4) . 2_657 ?
O1S Cd O2 84.2(4) 2_657 2_657 ?
O2 Cd O2 180.0 . 2_657 ?
O1S Cd O1 91.8(4) . 2_657 ?
O1S Cd O1 88.2(4) 2_657 2_657 ?
O2 Cd O1 89.58(9) . 2_657 ?
O2 Cd O1 90.42(9) 2_657 2_657 ?
O1S Cd O1 88.2(4) . . ?
O1S Cd O1 91.8(4) 2_657 . ?
O2 Cd O1 90.42(9) . . ?
O2 Cd O1 89.58(9) 2_657 . ?
O1 Cd O1 180.00(15) 2_657 . ?
O1S Cd O1T 175.6(5) . 2_657 ?
O1S Cd O1T 4.4(5) 2_657 2_657 ?
O2 Cd O1T 91.7(2) . 2_657 ?
O2 Cd O1T 88.3(2) 2_657 2_657 ?
O1 Cd O1T 89.8(3) 2_657 2_657 ?
O1 Cd O1T 90.2(3) . 2_657 ?
O2 Cd O1T 88.3(2) . . ?
O2 Cd O1T 91.7(2) 2_657 . ?
O1 Cd O1T 90.2(3) 2_657 . ?
O1 Cd O1T 89.8(3) . . ?
O1T Cd O1T 180.0 2_657 . ?
C3 O1 Cd 132.4(2) . . ?
C16 O2 Cd 131.4(2) . . ?
C1S O1S Cd 139.3(9) . . ?
C1S N1S C2S 129.6(7) . . ?
C1S N1S C3S 114.0(6) . . ?
C2S N1S C3S 112.6(7) . . ?
O1S C1S N1S 124.1(7) . . ?
O1S C1S H1SA 117.9 . . ?
N1S C1S H1SA 117.9 . . ?
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 . . ?
C1T O1T Cd 118.2(5) . . ?
C1T N1T C2T 130.0(7) . . ?
C1T N1T C3T 113.9(6) . . ?
C2T N1T C3T 112.9(7) . . ?
O1T C1T N1T 124.8(7) . . ?
O1T C1T H1TA 117.6 . . ?
N1T C1T H1TA 117.6 . . ?
N1T C2T H2TA 109.5 . . ?
N1T C2T H2TB 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
N1T C2T H2TC 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?
N1T C3T H3TA 109.5 . . ?
N1T C3T H3TB 109.5 . . ?
H3TA C3T H3TB 109.5 . . ?
N1T C3T H3TC 109.5 . . ?
H3TA C3T H3TC 109.5 . . ?
H3TB C3T H3TC 109.5 . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 C6 120.0(2) . . ?
C5 N1 C6 121.0(3) . . ?
C18A N2 C14 118.5(3) . . ?
C18A N2 C18 120.9(2) . . ?
C14 N2 C18 120.7(3) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
O1 C3 C4 121.1(3) . . ?
O1 C3 C2 124.6(3) . . ?
C4 C3 C2 114.3(3) . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C4 C5 N1 121.7(3) . . ?
C4 C5 H5A 119.1 . . ?
N1 C5 H5A 119.1 . . ?
N1 C6 C7 112.7(2) . . ?
N1 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N1 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C13 120.2(3) . 2_556 ?
C8 C7 C6 120.6(3) . . ?
C13 C7 C6 119.1(3) 2_556 . ?
C7 C8 C9 122.4(3) . . ?
C7 C8 C13 119.7(3) . . ?
C9 C8 C13 117.9(3) . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C7 C13 C12 121.8(3) 2_556 . ?
C7 C13 C8 120.1(3) 2_556 . ?
C12 C13 C8 118.1(3) . . ?
N2 C14 C15 122.3(3) . . ?
N2 C14 H14A 118.9 . . ?
C15 C14 H14A 118.9 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
O2 C16 C15 123.2(3) . . ?
O2 C16 C17 121.4(3) . . ?
C15 C16 C17 115.3(3) . . ?
C18A C17 C16 120.4(3) . . ?
C18A C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
N2 C18 C19 111.3(2) . . ?
N2 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N2 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N2 C18A C17 122.3(3) . . ?
N2 C18A H18C 118.9 . . ?
C17 C18A H18C 118.9 . . ?
C20 C19 C25 120.2(2) . 2_767 ?
C20 C19 C18 119.1(2) . . ?
C25 C19 C18 120.7(2) 2_767 . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 C25 120.0(2) . . ?
C21 C20 C25 118.1(2) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 122.3(3) . . ?
C23 C24 H24A 118.9 . . ?
C25 C24 H24A 118.9 . . ?
C19 C25 C24 122.7(3) 2_767 . ?
C19 C25 C20 119.8(2) 2_767 . ?
C24 C25 C20 117.5(3) . . ?
O4 S1 O3 111.8(3) . . ?
O4 S1 O5 113.5(2) . . ?
O3 S1 O5 113.0(2) . . ?
O4 S1 C26 114.6(3) . . ?
O3 S1 C26 98.1(3) . . ?
O5 S1 C26 104.68(19) . . ?
C30 C26 C27 117.3(4) 2_666 . ?
C30 C26 S1 125.2(4) 2_666 . ?
C27 C26 S1 117.0(4) . . ?
C26 C27 C28 118.9(5) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
C29 C28 C27 121.5(5) . . ?
C29 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
C28 C29 C30 121.7(5) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C26 C30 C30 128.8(5) 2_666 2_666 ?
C26 C30 C29 119.4(4) 2_666 . ?
C30 C30 C29 110.0(5) 2_666 . ?

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
Cd O1S C1S N1S -150.5(15) . . . . ?
C2S N1S C1S O1S -2(3) . . . . ?
C3S N1S C1S O1S 154.6(17) . . . . ?
Cd O1T C1T N1T 169.7(9) . . . . ?
C2T N1T C1T O1T -151.5(14) . . . . ?
C3T N1T C1T O1T 6.4(19) . . . . ?
C5 N1 C1 C2 1.5(5) . . . . ?
C6 N1 C1 C2 178.1(3) . . . . ?
N1 C1 C2 C3 0.6(6) . . . . ?
Cd O1 C3 C4 150.9(3) . . . . ?
Cd O1 C3 C2 -30.8(6) . . . . ?
C1 C2 C3 O1 179.3(4) . . . . ?
C1 C2 C3 C4 -2.4(5) . . . . ?
O1 C3 C4 C5 -179.3(4) . . . . ?
C2 C3 C4 C5 2.3(6) . . . . ?
C3 C4 C5 N1 -0.4(6) . . . . ?
C1 N1 C5 C4 -1.6(6) . . . . ?
C6 N1 C5 C4 -178.2(4) . . . . ?
C1 N1 C6 C7 142.1(3) . . . . ?
C5 N1 C6 C7 -41.4(4) . . . . ?
N1 C6 C7 C8 106.3(3) . . . . ?
N1 C6 C7 C13 -74.7(3) . . . 2_556 ?
C13 C7 C8 C9 177.2(3) 2_556 . . . ?
C6 C7 C8 C9 -3.7(5) . . . . ?
C13 C7 C8 C13 -0.2(5) 2_556 . . . ?
C6 C7 C8 C13 178.9(3) . . . . ?
C7 C8 C9 C10 -179.7(4) . . . . ?
C13 C8 C9 C10 -2.3(6) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C9 C10 C11 C12 1.3(8) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C11 C12 C13 C7 179.0(4) . . . 2_556 ?
C11 C12 C13 C8 -0.7(5) . . . . ?
C7 C8 C13 C7 0.2(5) . . . 2_556 ?
C9 C8 C13 C7 -177.4(3) . . . 2_556 ?
C7 C8 C13 C12 179.9(3) . . . . ?
C9 C8 C13 C12 2.3(4) . . . . ?
C18A N2 C14 C15 -1.5(5) . . . . ?
C18 N2 C14 C15 178.0(3) . . . . ?
N2 C14 C15 C16 1.0(5) . . . . ?
Cd O2 C16 C15 44.6(5) . . . . ?
Cd O2 C16 C17 -139.5(3) . . . . ?
C14 C15 C16 O2 176.3(3) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
O2 C16 C17 C18A -177.0(3) . . . . ?
C15 C16 C17 C18A -0.8(5) . . . . ?
C18A N2 C18 C19 57.0(4) . . . . ?
C14 N2 C18 C19 -122.5(3) . . . . ?
C14 N2 C18A C17 0.8(5) . . . . ?
C18 N2 C18A C17 -178.6(3) . . . . ?
C16 C17 C18A N2 0.3(5) . . . . ?
N2 C18 C19 C20 77.0(3) . . . . ?
N2 C18 C19 C25 -101.2(3) . . . 2_767 ?
C25 C19 C20 C21 -179.2(3) 2_767 . . . ?
C18 C19 C20 C21 2.7(4) . . . . ?
C25 C19 C20 C25 0.0(4) 2_767 . . . ?
C18 C19 C20 C25 -178.1(3) . . . . ?
C19 C20 C21 C22 -180.0(3) . . . . ?
C25 C20 C21 C22 0.8(5) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C23 C24 C25 C19 180.0(4) . . . 2_767 ?
C23 C24 C25 C20 0.0(5) . . . . ?
C19 C20 C25 C19 0.0(4) . . . 2_767 ?
C21 C20 C25 C19 179.2(3) . . . 2_767 ?
C19 C20 C25 C24 179.9(3) . . . . ?
C21 C20 C25 C24 -0.8(4) . . . . ?
O4 S1 C26 C30 -69.7(5) . . . 2_666 ?
O3 S1 C26 C30 171.8(4) . . . 2_666 ?
O5 S1 C26 C30 55.3(5) . . . 2_666 ?
O4 S1 C26 C27 118.2(5) . . . . ?
O3 S1 C26 C27 -0.4(5) . . . . ?
O5 S1 C26 C27 -116.8(4) . . . . ?
C30 C26 C27 C28 7.8(8) 2_666 . . . ?
S1 C26 C27 C28 -179.4(5) . . . . ?
C26 C27 C28 C29 -3.3(10) . . . . ?
C27 C28 C29 C30 4.4(10) . . . . ?
C28 C29 C30 C26 -175.4(6) . . . 2_666 ?
C28 C29 C30 C30 -9.3(8) . . . 2_666 ?

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
C1T^b H1TA^b O2 0.93 2.50 3.187(7) 130.4 . yes
C3T^b H3TB^b N1T^b 0.96 2.60 3.46(2) 149.9 2_557 yes
C1 H1A O4 0.93 2.54 3.414(6) 156.6 2_656 yes
C2 H2A O2 0.93 2.50 3.046(4) 117.9 2_657 yes
C6 H6A O4 0.97 2.62 3.516(5) 154.4 2_656 yes
C6 H6B O4 0.97 2.58 3.419(5) 145.4 . yes
C14 H14A O5 0.93 2.48 3.337(4) 153.0 2_666 yes
C18 H18B O5 0.97 2.42 3.343(4) 159.7 2_666 yes

_refine_diff_density_max         2.371
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.098



####################################################################### 
# 
# 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_ups3426am_znanopy4sba_0ma
_database_code_depnum_ccdc_archive 'CCDC 1976415'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2019-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H42 N4 O9 S Zn'
_chemical_formula_sum            'C41 H42 N4 O9 S Zn'
_chemical_formula_weight         832.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3347(15)
_cell_length_b                   28.128(4)
_cell_length_c                   13.679(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.218(10)
_cell_angle_gamma                90
_cell_volume                     3870.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.495
_cell_measurement_theta_min      2.8330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46735
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.495
_diffrn_reflns_theta_min         3.122
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4104
_reflns_number_total             9597
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1932
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0874P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C10(H10), C8(H8), C3(H3), C11(H11), C4(H4), C25(H25),
 C15(H15), C2(H2), C22(H22), C18(H18), C16(H16), C24(H24), C23(H23), C17(H17),
 C27(H27), C33(H33), C29(H29), C32(H32)
2.c Idealised Me refined as rotating group:
 C6AA(H6AA,H6AB,H6AC), C2BA(H2BA,H2BB,H2BC), C2AA(H2AA,H2AB,H2AC), C1BA(H1BA,
 H1BB,H1BC), C7AA(H7AA,H7AB,H7AC), C5AA(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.82446(5) 0.20436(2) 1.16027(4) 0.0491(2) Uani 1 1 d . . . . .
S2 S 0.99904(10) 0.27561(5) 1.06443(9) 0.0505(3) Uani 1 1 d . . . . .
C9 C 0.6244(4) 0.14411(15) 0.8485(3) 0.0472(11) Uani 1 1 d . . . . .
H9 H 0.585393 0.166329 0.800403 0.057 Uiso 1 1 calc R . . . .
C14 C 0.6650(5) 0.05072(15) 0.6243(3) 0.0462(12) Uani 1 1 d . . . . .
C26 C 0.5227(5) -0.00507(17) 0.6869(3) 0.0520(13) Uani 1 1 d . . . . .
C13 C 0.5725(4) 0.04133(16) 0.6809(3) 0.0443(11) Uani 1 1 d . . . . .
C5 C 1.0170(4) 0.12368(17) 1.3084(3) 0.0530(12) Uani 1 1 d . . . . .
H5 H 0.952080 0.113405 1.253605 0.064 Uiso 1 1 calc R . . . .
C7 C 0.7529(4) 0.12701(15) 1.0141(3) 0.0433(11) Uani 1 1 d . . . . .
C10 C 0.7384(5) 0.07905(16) 0.9871(3) 0.0565(13) Uani 1 1 d . . . . .
H10 H 0.779265 0.055993 1.032491 0.068 Uiso 1 1 calc R . . . .
C21 C 0.5682(5) -0.04255(16) 0.6301(3) 0.0514(13) Uani 1 1 d . . . . .
C8 C 0.6951(4) 0.15943(15) 0.9382(3) 0.0458(11) Uani 1 1 d . . . . .
H8 H 0.705817 0.191895 0.950244 0.055 Uiso 1 1 calc R . . . .
C1 C 1.0198(4) 0.17097(17) 1.3385(3) 0.0500(12) Uani 1 1 d . . . . .
C12 C 0.5189(4) 0.08220(15) 0.7308(3) 0.0487(12) Uani 1 1 d . . . . .
H12A H 0.503170 0.108951 0.684832 0.058 Uiso 1 1 calc R . . . .
H12B H 0.434048 0.072986 0.744022 0.058 Uiso 1 1 calc R . . . .
C3 C 1.2020(4) 0.14956(16) 1.4729(3) 0.0539(13) Uani 1 1 d . . . . .
H3 H 1.262977 0.158085 1.531440 0.065 Uiso 1 1 calc R . . . .
C11 C 0.6667(5) 0.06573(17) 0.8969(3) 0.0599(14) Uani 1 1 d . . . . .
H11 H 0.656394 0.033480 0.882217 0.072 Uiso 1 1 calc R . . . .
C4 C 1.1077(5) 0.09278(17) 1.3581(3) 0.0594(14) Uani 1 1 d . . . . .
H4 H 1.104309 0.061450 1.335933 0.071 Uiso 1 1 calc R . . . .
C19 C 0.7104(5) 0.01251(19) 0.5693(3) 0.0550(13) Uani 1 1 d . . . . .
C25 C 0.4321(5) -0.0170(2) 0.7463(4) 0.0694(15) Uani 1 1 d . . . . .
H25 H 0.403103 0.006514 0.783997 0.083 Uiso 1 1 calc R . . . .
C15 C 0.7203(6) 0.09712(19) 0.6172(4) 0.0661(14) Uani 1 1 d . . . . .
H15 H 0.690324 0.122259 0.650312 0.079 Uiso 1 1 calc R . . . .
C20 C 0.6569(5) -0.03325(18) 0.5712(3) 0.0530(13) Uani 1 1 d . . . . .
C2 C 1.1151(5) 0.18237(18) 1.4253(4) 0.0667(15) Uani 1 1 d . . . . .
H2 H 1.118679 0.213129 1.450754 0.080 Uiso 1 1 calc R . . . .
C22 C 0.5156(6) -0.0889(2) 0.6378(5) 0.0743(16) Uani 1 1 d . . . . .
H22 H 0.542973 -0.113570 0.601999 0.089 Uiso 1 1 calc R . . . .
C18 C 0.8072(6) 0.0233(2) 0.5150(4) 0.0787(18) Uani 1 1 d . . . . .
H18 H 0.837270 -0.000647 0.478924 0.094 Uiso 1 1 calc R . . . .
C6 C 1.3072(6) 0.07200(18) 1.4929(3) 0.0691(16) Uani 1 1 d . . . . .
H6A H 1.276274 0.057636 1.547866 0.083 Uiso 1 1 calc R . . . .
H6B H 1.386605 0.090128 1.521654 0.083 Uiso 1 1 calc R . . . .
C16 C 0.8126(7) 0.1059(2) 0.5656(5) 0.0865(18) Uani 1 1 d . . . . .
H16 H 0.846250 0.136432 0.563853 0.104 Uiso 1 1 calc R . . . .
C24 C 0.3873(6) -0.0614(3) 0.7496(5) 0.0905(19) Uani 1 1 d . . . . .
H24 H 0.327443 -0.068131 0.789177 0.109 Uiso 1 1 calc R . . . .
C23 C 0.4295(7) -0.0985(2) 0.6937(6) 0.092(2) Uani 1 1 d . . . . .
H23 H 0.397059 -0.129161 0.696234 0.110 Uiso 1 1 calc R . . . .
C17 C 0.8587(7) 0.0688(3) 0.5139(5) 0.100(2) Uani 1 1 d . . . . .
H17 H 0.924125 0.074777 0.478737 0.120 Uiso 1 1 calc R . . . .
C31 C 0.4406(4) 0.24089(15) 1.1398(3) 0.0440(11) Uani 1 1 d . . . . .
C28 C 1.1730(4) 0.26271(15) 1.0942(3) 0.0424(11) Uani 1 1 d . . . . .
C30 C 0.5867(4) 0.22743(15) 1.1649(4) 0.0450(11) Uani 1 1 d . . . . .
C27 C 1.2417(4) 0.26347(16) 1.0193(3) 0.0480(11) Uani 1 1 d . . . . .
H27 H 1.198938 0.271219 0.953826 0.058 Uiso 1 1 calc R . . . .
C33 C 0.3763(4) 0.25243(15) 1.0434(3) 0.0483(11) Uani 1 1 d . . . . .
H33 H 0.423679 0.252859 0.993193 0.058 Uiso 1 1 calc R . . . .
C29 C 1.2364(4) 0.25120(16) 1.1913(3) 0.0492(12) Uani 1 1 d . . . . .
H29 H 1.188950 0.250652 1.241430 0.059 Uiso 1 1 calc R . . . .
C32 C 0.3699(4) 0.24049(16) 1.2140(3) 0.0514(12) Uani 1 1 d . . . . .
H32 H 0.412634 0.232965 1.279661 0.062 Uiso 1 1 calc R . . . .
O6 O 0.6518(3) 0.23520(11) 1.1015(3) 0.0580(9) Uani 1 1 d . . . . .
O1 O 0.9445(3) 0.20425(12) 1.2898(3) 0.0778(12) Uani 1 1 d . . . . .
O5 O 0.6355(3) 0.20922(14) 1.2461(3) 0.0819(12) Uani 1 1 d . . . . .
O4 O 0.9744(3) 0.30789(13) 1.1366(3) 0.0750(11) Uani 1 1 d . . . . .
O2 O 0.9367(3) 0.23040(14) 1.0631(3) 0.0877(13) Uani 1 1 d . . . . .
O3 O 0.9680(4) 0.29654(18) 0.9645(3) 0.1044(15) Uani 1 1 d . . . . .
N2 N 0.6089(3) 0.09764(12) 0.8267(2) 0.0433(9) Uani 1 1 d . . . . .
N1 N 1.2032(3) 0.10522(13) 1.4386(2) 0.0460(9) Uani 1 1 d . . . . .
O7 O 0.8131(3) 0.13948(10) 1.1031(2) 0.0532(8) Uani 1 1 d . . . . .
O1AA O 1.1960(5) 0.07536(19) 0.6924(4) 0.1136(17) Uani 1 1 d . . . . .
O3AA O 1.2987(7) 0.0340(2) 0.9835(5) 0.158(3) Uani 1 1 d . . . . .
N2AA N 1.2178(8) 0.0858(3) 1.0718(5) 0.131(2) Uani 1 1 d . . . . .
C4AA C 1.2987(8) 0.0752(4) 1.0211(6) 0.105(3) Uani 1 1 d . . . . .
C6AA C 1.1321(9) 0.0469(3) 1.0941(8) 0.179(5) Uani 1 1 d . . . . .
H6AA H 1.169148 0.034400 1.159877 0.269 Uiso 1 1 calc GR . . . .
H6AB H 1.127131 0.022035 1.045224 0.269 Uiso 1 1 calc GR . . . .
H6AC H 1.044569 0.058973 1.091605 0.269 Uiso 1 1 calc GR . . . .
C2BA C 1.2134(8) 0.1324(3) 1.1212(6) 0.127(3) Uani 1 1 d . . . . .
H2BA H 1.127929 0.146784 1.096387 0.190 Uiso 1 1 calc GR . . . .
H2BB H 1.281312 0.152729 1.106827 0.190 Uiso 1 1 calc GR . . . .
H2BC H 1.228036 0.127947 1.192505 0.190 Uiso 1 1 calc GR . . . .
C2AA C 1.0420(8) 0.0374(3) 0.7758(6) 0.136(3) Uani 1 1 d . . . . .
H2AA H 0.948199 0.042793 0.752772 0.205 Uiso 1 1 calc GR . . . .
H2AB H 1.063688 0.033944 0.847480 0.205 Uiso 1 1 calc GR . . . .
H2AC H 1.066319 0.009043 0.745419 0.205 Uiso 1 1 calc GR . . . .
C1BA C 1.3933(8) 0.1154(3) 1.0070(7) 0.147(3) Uani 1 1 d . . . . .
H1BA H 1.342752 0.141428 0.972462 0.220 Uiso 1 1 calc GR . . . .
H1BB H 1.453478 0.103886 0.968293 0.220 Uiso 1 1 calc GR . . . .
H1BC H 1.442940 0.125866 1.071506 0.220 Uiso 1 1 calc GR . . . .
C7AA C 1.1717(8) 0.1625(3) 0.7556(7) 0.134(3) Uani 1 1 d . . . . .
H7AA H 1.124082 0.174727 0.692060 0.201 Uiso 1 1 calc GR . . . .
H7AB H 1.258673 0.152446 0.750465 0.201 Uiso 1 1 calc GR . . . .
H7AC H 1.179765 0.186886 0.805759 0.201 Uiso 1 1 calc GR . . . .
C5AA C 0.9983(8) 0.1313(4) 0.8430(6) 0.157(4) Uani 1 1 d . . . . .
H5AA H 1.031580 0.155941 0.890793 0.235 Uiso 1 1 calc GR . . . .
H5AB H 0.980848 0.103283 0.877834 0.235 Uiso 1 1 calc GR . . . .
H5AC H 0.917633 0.141859 0.798497 0.235 Uiso 1 1 calc GR . . . .
N3AA N 1.0971(6) 0.1206(3) 0.7851(4) 0.109(2) Uani 1 1 d . . . . .
C0AA C 1.1171(7) 0.0792(3) 0.7469(6) 0.097(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O6 1.982(3) . ?
Zn1 O1 1.917(3) . ?
Zn1 O2 2.087(4) . ?
Zn1 O7 1.978(3) . ?
S2 C28 1.787(4) . ?
S2 O4 1.406(3) . ?
S2 O2 1.424(4) . ?
S2 O3 1.456(4) . ?
C9 C8 1.348(5) . ?
C9 N2 1.342(5) . ?
C14 C13 1.385(6) . ?
C14 C19 1.451(6) . ?
C14 C15 1.437(7) . ?
C26 C13 1.412(6) . ?
C26 C21 1.450(6) . ?
C26 C25 1.414(7) . ?
C13 C12 1.506(6) . ?
C5 C1 1.391(6) . ?
C5 C4 1.343(6) . ?
C7 C10 1.398(6) . ?
C7 C8 1.407(6) . ?
C7 O7 1.283(5) . ?
C10 C11 1.338(6) . ?
C21 C20 1.376(7) . ?
C21 C22 1.425(7) . ?
C1 C2 1.396(6) . ?
C1 O1 1.299(5) . ?
C12 N2 1.489(5) . ?
C3 C2 1.347(6) . ?
C3 N1 1.334(5) . ?
C11 N2 1.350(5) . ?
C4 N1 1.347(5) . ?
C19 C20 1.403(7) . ?
C19 C18 1.408(8) . ?
C25 C24 1.335(8) . ?
C15 C16 1.333(8) . ?
C20 C6 1.498(6) 3_757 ?
C22 C23 1.327(8) . ?
C18 C17 1.388(9) . ?
C6 N1 1.488(5) . ?
C16 C17 1.403(9) . ?
C24 C23 1.419(9) . ?
C31 C30 1.517(6) . ?
C31 C33 1.374(6) . ?
C31 C32 1.379(6) . ?
C28 C27 1.373(6) . ?
C28 C29 1.378(6) . ?
C30 O6 1.232(5) . ?
C30 O5 1.223(5) . ?
C27 C33 1.389(6) 1_655 ?
C29 C32 1.377(6) 1_655 ?
O1AA C0AA 1.228(9) . ?
O3AA C4AA 1.268(9) . ?
N2AA C4AA 1.239(9) . ?
N2AA C6AA 1.482(9) . ?
N2AA C2BA 1.481(9) . ?
C4AA C1BA 1.535(11) . ?
C2AA C0AA 1.510(10) . ?
C7AA N3AA 1.513(9) . ?
C5AA N3AA 1.460(8) . ?
N3AA C0AA 1.311(9) . ?

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
O6 Zn1 O2 99.69(15) . . ?
O1 Zn1 O6 135.09(14) . . ?
O1 Zn1 O2 104.64(17) . . ?
O1 Zn1 O7 109.34(12) . . ?
O7 Zn1 O6 106.07(13) . . ?
O7 Zn1 O2 93.63(14) . . ?
O4 S2 C28 107.76(19) . . ?
O4 S2 O2 115.6(2) . . ?
O4 S2 O3 111.2(3) . . ?
O2 S2 C28 104.5(2) . . ?
O2 S2 O3 110.3(3) . . ?
O3 S2 C28 106.8(2) . . ?
N2 C9 C8 121.8(4) . . ?
C13 C14 C19 119.7(4) . . ?
C13 C14 C15 123.1(4) . . ?
C15 C14 C19 117.2(5) . . ?
C13 C26 C21 118.3(5) . . ?
C13 C26 C25 123.5(5) . . ?
C25 C26 C21 118.3(5) . . ?
C14 C13 C26 121.1(4) . . ?
C14 C13 C12 118.7(4) . . ?
C26 C13 C12 120.1(4) . . ?
C4 C5 C1 120.3(4) . . ?
C10 C7 C8 115.4(4) . . ?
O7 C7 C10 120.9(4) . . ?
O7 C7 C8 123.7(4) . . ?
C11 C10 C7 121.1(4) . . ?
C20 C21 C26 121.1(5) . . ?
C20 C21 C22 122.2(5) . . ?
C22 C21 C26 116.7(5) . . ?
C9 C8 C7 121.0(4) . . ?
C5 C1 C2 115.8(4) . . ?
O1 C1 C5 124.6(4) . . ?
O1 C1 C2 119.6(4) . . ?
N2 C12 C13 113.7(3) . . ?
N1 C3 C2 122.0(4) . . ?
C10 C11 N2 122.1(4) . . ?
C5 C4 N1 122.8(4) . . ?
C20 C19 C14 119.6(5) . . ?
C20 C19 C18 122.6(5) . . ?
C18 C19 C14 117.8(5) . . ?
C24 C25 C26 121.5(6) . . ?
C16 C15 C14 123.2(6) . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 C6 119.4(5) . 3_757 ?
C19 C20 C6 120.3(5) . 3_757 ?
C3 C2 C1 121.1(4) . . ?
C23 C22 C21 123.1(6) . . ?
C17 C18 C19 121.7(6) . . ?
N1 C6 C20 114.4(3) . 3_757 ?
C15 C16 C17 119.8(6) . . ?
C25 C24 C23 121.1(6) . . ?
C22 C23 C24 119.4(6) . . ?
C18 C17 C16 120.3(6) . . ?
C33 C31 C30 120.9(4) . . ?
C33 C31 C32 119.1(4) . . ?
C32 C31 C30 119.9(4) . . ?
C27 C28 S2 119.5(3) . . ?
C27 C28 C29 120.6(4) . . ?
C29 C28 S2 119.9(3) . . ?
O6 C30 C31 118.1(4) . . ?
O5 C30 C31 119.5(5) . . ?
O5 C30 O6 122.4(4) . . ?
C28 C27 C33 118.7(4) . 1_655 ?
C31 C33 C27 121.2(4) . 1_455 ?
C32 C29 C28 120.0(4) 1_655 . ?
C29 C32 C31 120.3(4) 1_455 . ?
C30 O6 Zn1 102.9(3) . . ?
C1 O1 Zn1 131.3(3) . . ?
S2 O2 Zn1 128.4(2) . . ?
C9 N2 C12 119.9(3) . . ?
C9 N2 C11 118.6(3) . . ?
C11 N2 C12 121.2(4) . . ?
C3 N1 C4 117.8(3) . . ?
C3 N1 C6 118.4(3) . . ?
C4 N1 C6 123.8(4) . . ?
C7 O7 Zn1 126.8(3) . . ?
C4AA N2AA C6AA 116.7(9) . . ?
C4AA N2AA C2BA 124.3(9) . . ?
C2BA N2AA C6AA 118.5(8) . . ?
O3AA C4AA C1BA 124.3(8) . . ?
N2AA C4AA O3AA 120.6(10) . . ?
N2AA C4AA C1BA 115.1(9) . . ?
C5AA N3AA C7AA 116.4(7) . . ?
C0AA N3AA C7AA 116.7(7) . . ?
C0AA N3AA C5AA 126.4(8) . . ?
O1AA C0AA C2AA 122.8(9) . . ?
O1AA C0AA N3AA 120.5(8) . . ?
N3AA C0AA C2AA 116.7(9) . . ?

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

data_ups3431am_zn3sbaanopy_0m
_database_code_depnum_ccdc_archive 'CCDC 1976416'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-25 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         'C33 H23 N2 O7 S Zn [+ solvent]'
_chemical_formula_sum            'C33 H23 N2 O7 S Zn [+ solvent]'
_chemical_formula_weight         656.98

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'
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                   14.7151(8)
_cell_length_b                   16.6827(8)
_cell_length_c                   15.1237(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.547(3)
_cell_angle_gamma                90
_cell_volume                     3453.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8587
_cell_measurement_theta_min      2.8330
_cell_measurement_theta_max      28.424

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.817
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46045
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.727
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8587
_reflns_number_gt                5213
_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       ?
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        ?
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1171P)²] 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         8587
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1926
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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
Zn1 Zn 0.74487(3) -0.04321(2) 0.83371(3) 0.03015(14) Uani 1 1 d . . . . .
S2 S 0.80301(7) -0.19822(5) 0.74079(7) 0.0364(2) Uani 1 1 d . . . . .
C24 C 0.8786(2) 0.2343(2) 0.8646(3) 0.0335(8) Uani 1 1 d . . . . .
H24 H 0.841691 0.276237 0.828528 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8411(2) 0.5079(2) 0.8355(3) 0.0313(8) Uani 1 1 d . . . . .
C4 C 0.9182(2) 0.41335(19) 1.0026(3) 0.0296(7) Uani 1 1 d . . . . .
C3 C 0.9446(2) 0.39643(19) 0.9254(3) 0.0284(7) Uani 1 1 d . . . . .
C2 C 0.9071(2) 0.4419(2) 0.8406(3) 0.0307(8) Uani 1 1 d . . . . .
C5 C 0.9561(3) 0.3692(2) 1.0898(3) 0.0364(8) Uani 1 1 d . . . . .
H5 H 0.999446 0.327338 1.094568 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8502(2) 0.4780(2) 0.9968(3) 0.0299(8) Uani 1 1 d . . . . .
C12 C 0.8063(3) 0.5529(2) 0.7495(3) 0.0430(10) Uani 1 1 d . . . . .
H12 H 0.764207 0.595596 0.744657 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8143(2) 0.52432(19) 0.9140(3) 0.0304(8) Uani 1 1 d . . . . .
C8 C 0.8249(3) 0.4923(2) 1.0783(3) 0.0448(10) Uani 1 1 d . . . . .
H8 H 0.780227 0.532481 1.075814 0.054 Uiso 1 1 calc R U . . .
C1 C 0.9328(3) 0.4258(2) 0.7595(3) 0.0437(10) Uani 1 1 d . . . . .
H1 H 0.975616 0.384129 0.761809 0.052 Uiso 1 1 calc R U . . .
C7 C 0.8640(4) 0.4490(3) 1.1584(3) 0.0558(12) Uani 1 1 d . . . . .
H7 H 0.846811 0.460506 1.210349 0.067 Uiso 1 1 calc R U . . .
C6 C 0.9314(3) 0.3858(2) 1.1650(3) 0.0480(10) Uani 1 1 d . . . . .
H6 H 0.958045 0.356440 1.220901 0.058 Uiso 1 1 calc R U . . .
C14 C 0.8953(3) 0.4709(3) 0.6796(3) 0.0523(11) Uani 1 1 d . . . . .
H14 H 0.911266 0.458786 0.627068 0.063 Uiso 1 1 calc R U . . .
C13 C 0.8322(3) 0.5359(2) 0.6751(3) 0.0507(11) Uani 1 1 d . . . . .
H13 H 0.808396 0.567018 0.620400 0.061 Uiso 1 1 calc R U . . .
N2 N 0.6418(2) 0.57662(17) 0.8573(2) 0.0361(7) Uani 1 1 d . . . . .
C15 C 0.7467(2) 0.5947(2) 0.9084(3) 0.0346(8) Uani 1 1 d . . . . .
H15A H 0.756221 0.611912 0.972506 0.042 Uiso 1 1 calc R U . . .
H15B H 0.764963 0.639016 0.876805 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5829(3) 0.6348(2) 0.8058(3) 0.0485(11) Uani 1 1 d . . . . .
H17 H 0.609845 0.683783 0.799062 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6038(3) 0.5055(2) 0.8674(4) 0.0508(11) Uani 1 1 d . . . . .
C19 C 1.0163(3) 0.32992(18) 0.9340(3) 0.0310(8) Uani 1 1 d . . . . .
H19A H 1.043230 0.336104 0.884685 0.037 Uiso 1 1 calc R U . . .
H19B H 1.069761 0.334191 0.994983 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8390(3) 0.1604(2) 0.8552(3) 0.0344(8) Uani 1 1 d . . . . .
H23 H 0.774524 0.152897 0.814720 0.041 Uiso 1 1 calc R U . . .
C20 C 1.0255(3) 0.1871(2) 0.9756(3) 0.0354(8) Uani 1 1 d . . . . .
H20 H 1.089239 0.196793 1.016844 0.042 Uiso 1 1 calc R U . . .
C22 C 0.8935(2) 0.0938(2) 0.9055(2) 0.0291(7) Uani 1 1 d . . . . .
C21 C 0.9898(3) 0.1123(2) 0.9670(3) 0.0393(9) Uani 1 1 d . . . . .
H21 H 1.029492 0.071455 1.002573 0.047 Uiso 1 1 calc R U . . .
O3 O 0.7408(2) -0.10622(15) 0.94096(19) 0.0428(7) Uani 1 1 d . . . . .
O2 O 0.6522(2) 0.03980(16) 0.7703(3) 0.0594(9) Uani 1 1 d . . . . .
O1 O 0.86140(19) 0.02146(14) 0.8983(2) 0.0426(7) Uani 1 1 d . . . . .
O6 O 0.7888(2) -0.24219(15) 0.81619(19) 0.0434(7) Uani 1 1 d . . . . .
O4 O 0.7871(2) -0.11099(15) 0.7481(2) 0.0480(7) Uani 1 1 d . . . . .
O5 O 0.8937(2) -0.21416(18) 0.7283(2) 0.0542(8) Uani 1 1 d . . . . .
O7 O 0.6027(2) -0.14597(19) 0.8300(2) 0.0567(8) Uani 1 1 d . . . . .
C25 C 0.7073(3) -0.2261(2) 0.6342(3) 0.0372(9) Uani 1 1 d . . . . .
C26 C 0.5601(3) 0.0502(2) 0.7304(3) 0.0429(10) Uani 1 1 d . . . . .
C27 C 0.6636(3) -0.1494(2) 0.9120(3) 0.0381(9) Uani 1 1 d . . . . .
C29 C 0.7243(3) -0.2754(2) 0.5672(3) 0.0325(8) Uani 1 1 d . . . . .
H29 H 0.786933 -0.294515 0.578395 0.039 Uiso 1 1 calc R U . . .
C30 C 0.6139(4) -0.2008(3) 0.6193(4) 0.0663(15) Uani 1 1 d . . . . .
H30 H 0.601924 -0.170273 0.665292 0.080 Uiso 1 1 calc R U . . .
C31 C 0.5377(4) -0.2207(4) 0.5362(4) 0.0834(19) Uani 1 1 d . . . . .
H31 H 0.474732 -0.203258 0.526738 0.100 Uiso 1 1 calc R U . . .
C32 C 0.4945(3) -0.0082(2) 0.6753(4) 0.0552(12) Uani 1 1 d . . . . .
H32 H 0.518912 -0.058031 0.667713 0.066 Uiso 1 1 calc R U . . .
C33 C 0.4853(3) 0.6238(3) 0.7633(4) 0.0555(12) Uani 1 1 d . . . . .
H33 H 0.446802 0.665817 0.729078 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6478(3) -0.2042(2) 0.9840(3) 0.0369(8) Uani 1 1 d . . . . .
C35 C 0.5542(3) -0.2337(3) 0.9669(3) 0.0595(13) Uani 1 1 d . . . . .
H35 H 0.503397 -0.222957 0.909685 0.071 Uiso 1 1 calc R U . . .
N1 N 0.97113(19) 0.24864(15) 0.9257(2) 0.0280(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.933(3) . ?
Zn1 O3 1.952(3) . ?
Zn1 O1 1.956(3) . ?
Zn1 O4 1.982(3) . ?
S2 O6 1.434(3) . ?
S2 O5 1.440(3) . ?
S2 O4 1.485(3) . ?
S2 C25 1.769(4) . ?
C24 C23 1.349(5) . ?
C24 N1 1.357(4) . ?
C11 C10 1.408(5) . ?
C11 C12 1.423(5) . ?
C11 C2 1.452(5) . ?
C4 C3 1.388(5) . ?
C4 C5 1.433(5) . ?
C4 C9 1.452(5) . ?
C3 C2 1.415(5) . ?
C3 C19 1.504(4) . ?
C2 C1 1.435(5) . ?
C5 C6 1.344(5) . ?
C9 C10 1.399(5) . ?
C9 C8 1.433(5) . ?
C12 C13 1.343(6) . ?
C10 C15 1.521(5) . ?
C8 C7 1.344(6) . ?
C1 C14 1.357(6) . ?
C7 C6 1.425(6) . ?
C14 C13 1.413(6) . ?
N2 C17 1.344(5) . ?
N2 C18 1.345(5) . ?
N2 C15 1.481(4) . ?
C17 C33 1.354(6) . ?
C18 C32 1.369(6) 2_656 ?
C19 N1 1.495(4) . ?
C23 C22 1.417(5) . ?
C20 C21 1.342(5) . ?
C20 N1 1.348(4) . ?
C22 O1 1.286(4) . ?
C22 C21 1.413(5) . ?
O3 C27 1.279(5) . ?
O2 C26 1.276(5) . ?
O7 C27 1.236(5) . ?
C25 C30 1.374(6) . ?
C25 C29 1.397(5) . ?
C26 C32 1.409(6) . ?
C26 C33 1.417(6) 2_646 ?
C27 C34 1.504(5) . ?
C29 C34 1.388(5) 4 ?
C30 C31 1.382(7) . ?
C31 C35 1.387(6) 4 ?
C34 C35 1.395(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O3 124.54(13) . . ?
O2 Zn1 O1 100.48(11) . . ?
O3 Zn1 O1 99.83(11) . . ?
O2 Zn1 O4 114.70(14) . . ?
O3 Zn1 O4 110.34(11) . . ?
O1 Zn1 O4 102.30(12) . . ?
O6 S2 O5 114.98(18) . . ?
O6 S2 O4 111.64(15) . . ?
O5 S2 O4 111.73(17) . . ?
O6 S2 C25 106.88(17) . . ?
O5 S2 C25 107.37(17) . . ?
O4 S2 C25 103.35(18) . . ?
C23 C24 N1 121.3(3) . . ?
C10 C11 C12 123.4(3) . . ?
C10 C11 C2 119.4(3) . . ?
C12 C11 C2 117.2(3) . . ?
C3 C4 C5 122.3(3) . . ?
C3 C4 C9 120.0(3) . . ?
C5 C4 C9 117.7(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 C19 118.8(3) . . ?
C2 C3 C19 120.1(3) . . ?
C3 C2 C1 122.4(3) . . ?
C3 C2 C11 119.1(3) . . ?
C1 C2 C11 118.5(3) . . ?
C6 C5 C4 122.5(4) . . ?
C10 C9 C8 123.2(3) . . ?
C10 C9 C4 119.3(3) . . ?
C8 C9 C4 117.5(3) . . ?
C13 C12 C11 122.5(4) . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 C15 120.0(3) . . ?
C11 C10 C15 118.9(3) . . ?
C7 C8 C9 121.7(4) . . ?
C14 C1 C2 120.6(4) . . ?
C8 C7 C6 121.2(4) . . ?
C5 C6 C7 119.4(4) . . ?
C1 C14 C13 120.9(4) . . ?
C12 C13 C14 120.3(4) . . ?
C17 N2 C18 119.8(3) . . ?
C17 N2 C15 118.8(3) . . ?
C18 N2 C15 121.2(3) . . ?
N2 C15 C10 113.9(3) . . ?
N2 C17 C33 121.6(4) . . ?
N2 C18 C32 120.3(4) . 2_656 ?
N1 C19 C3 112.7(3) . . ?
C24 C23 C22 121.5(3) . . ?
C21 C20 N1 121.5(3) . . ?
O1 C22 C21 120.6(3) . . ?
O1 C22 C23 124.9(3) . . ?
C21 C22 C23 114.5(3) . . ?
C20 C21 C22 122.0(3) . . ?
C27 O3 Zn1 108.3(2) . . ?
C26 O2 Zn1 139.9(2) . . ?
C22 O1 Zn1 142.0(2) . . ?
S2 O4 Zn1 134.75(16) . . ?
C30 C25 C29 119.8(4) . . ?
C30 C25 S2 118.9(3) . . ?
C29 C25 S2 121.3(3) . . ?
O2 C26 C32 124.3(4) . . ?
O2 C26 C33 122.1(4) . 2_646 ?
C32 C26 C33 113.6(4) . 2_646 ?
O7 C27 O3 122.8(4) . . ?
O7 C27 C34 120.5(4) . . ?
O3 C27 C34 116.7(4) . . ?
C34 C29 C25 120.0(3) 4 . ?
C25 C30 C31 120.3(4) . . ?
C30 C31 C35 120.6(4) . 4 ?
C18 C32 C26 122.7(4) 2_646 . ?
C17 C33 C26 122.0(4) . 2_656 ?
C29 C34 C35 119.9(3) 4_556 . ?
C29 C34 C27 121.1(3) 4_556 . ?
C35 C34 C27 119.0(4) . . ?
C31 C35 C34 119.3(4) 4_556 . ?
C20 N1 C24 119.2(3) . . ?
C20 N1 C19 119.3(3) . . ?
C24 N1 C19 121.4(3) . . ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.103



####################################################################### 
# 
# 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 1976419'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H44 Cd N4 O12 S2'
_chemical_formula_sum            'C42 H44 Cd N4 O12 S2'
_chemical_formula_weight         973.33

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                   7.2438(12)
_cell_length_b                   12.0019(14)
_cell_length_c                   12.4874(13)
_cell_angle_alpha                106.752(10)
_cell_angle_beta                 96.043(11)
_cell_angle_gamma                101.010(12)
_cell_volume                     1005.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6586
_cell_measurement_theta_min      2.8330
_cell_measurement_theta_max      33.4530

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.718
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14977
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.907
_diffrn_reflns_theta_max         35.117
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.721
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.721
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.721
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             14977
_reflns_number_gt                14451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1417P)²+12.3442P] 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         14977
_refine_ls_number_parameters     291
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1271
_refine_ls_wR_factor_ref         0.3179
_refine_ls_wR_factor_gt          0.3116
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.157
_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
Cd Cd 0.500000 0.500000 0.500000 0.0197(2) Uani 1 2 d S . P . .
S1 S 0.7901(5) 0.6271(3) 0.3405(2) 0.0420(7) Uani 1 1 d . . . . .
O1 O 0.7555(11) 0.5812(6) 0.4338(6) 0.0384(18) Uani 1 1 d . . . . .
O2 O 0.6188(13) 0.5977(9) 0.2587(8) 0.053(2) Uani 1 1 d . . . . .
O3 O 0.9545(14) 0.5952(8) 0.2940(8) 0.054(2) Uani 1 1 d . . . . .
O4 O 0.4867(12) 0.3150(7) 0.3894(7) 0.0409(18) Uani 1 1 d . . . . .
O1W O 0.7014(15) 0.4776(10) 0.6504(9) 0.056(2) Uani 1 1 d D . . . .
H1W1 H 0.68(2) 0.408(6) 0.608(12) 0.084 Uiso 1 1 d D U . . .
H1W2 H 0.817(5) 0.497(14) 0.665(15) 0.084 Uiso 1 1 d D U . . .
N1 N 0.9014(13) 0.1431(8) 0.2875(7) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.8482(18) 0.7836(10) 0.4056(10) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.701(2) 0.8383(12) 0.4460(12) 0.050(3) Uani 1 1 d . . . . .
H2A H 0.577375 0.792268 0.433575 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7393(19) 0.9563(12) 0.5022(12) 0.048(3) Uani 1 1 d . . . . .
H3A H 0.642033 0.991077 0.529073 0.057 Uiso 1 1 calc R U . . .
C4 C 0.9276(17) 1.0282(11) 0.5209(10) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.9724(18) 1.1516(11) 0.5789(10) 0.043(3) Uani 1 1 d . . . . .
H5A H 0.877759 1.188518 0.606627 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6208(17) 0.2631(9) 0.3602(9) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.5788(18) 0.1402(10) 0.2987(11) 0.044(3) Uani 1 1 d . . . . .
H7A H 0.453003 0.096262 0.281859 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7180(19) 0.0847(11) 0.2636(11) 0.045(3) Uani 1 1 d . . . . .
H8A H 0.685066 0.003846 0.221804 0.054 Uiso 1 1 calc R U . . .
C9 C 0.9490(16) 0.2598(10) 0.3510(9) 0.038(2) Uani 1 1 d . . . . .
H9A H 1.076921 0.299954 0.370609 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8138(17) 0.3198(10) 0.3868(10) 0.039(2) Uani 1 1 d . . . . .
H10A H 0.851176 0.400293 0.429907 0.047 Uiso 1 1 calc R U . . .
C11 C 1.0532(17) 0.0830(11) 0.2482(9) 0.037(2) Uani 1 1 d . . . . .
H11B H 1.051023 0.015867 0.276860 0.045 Uiso 1 1 calc R U . . .
H11C H 1.176433 0.138560 0.278483 0.045 Uiso 1 1 calc R U . . .
C12 C 1.0278(15) 0.0386(10) 0.1192(8) 0.033(2) Uani 1 1 d . . . . .
C13 C 1.0962(17) 0.1193(10) 0.0628(9) 0.036(2) Uani 1 1 d . . . . .
C14 C 1.1941(18) 0.2394(11) 0.1214(10) 0.044(3) Uani 1 1 d . . . . .
H14A H 1.215354 0.266031 0.200312 0.053 Uiso 1 1 calc R U . . .
C15 C 1.257(2) 0.3156(11) 0.0658(12) 0.050(3) Uani 1 1 d . . . . .
H15A H 1.322397 0.393493 0.106553 0.060 Uiso 1 1 calc R U . . .
C16 C 1.224(2) 0.2791(11) -0.0522(12) 0.050(3) Uani 1 1 d . . . . .
H16A H 1.264063 0.333574 -0.089825 0.059 Uiso 1 1 calc R U . . .
C17 C 1.1361(19) 0.1655(11) -0.1122(11) 0.046(3) Uani 1 1 d . . . . .
H17A H 1.120593 0.142430 -0.190953 0.055 Uiso 1 1 calc R U . . .
C18 C 1.0646(16) 0.0784(10) -0.0592(8) 0.034(2) Uani 1 1 d . . . . .
O1S O 0.342(2) -0.1305(14) 0.2246(13) 0.100(4) Uani 1 1 d . . . . .
N1S N 0.295(2) -0.2596(14) 0.0474(13) 0.067(3) Uani 1 1 d . . . . .
C11S C 0.301(3) -0.2290(19) 0.159(2) 0.083(5) Uani 1 1 d . . . . .
H11A H 0.269841 -0.291306 0.188435 0.100 Uiso 1 1 calc R U . . .
C12S C 0.233(6) -0.374(4) -0.042(6) 0.091(11) Uani 0.62(8) 1 d . U P A 1
H12A H 0.322212 -0.422790 -0.036540 0.136 Uiso 0.62(8) 1 calc R U P A 1
H12B H 0.225375 -0.361591 -0.114971 0.136 Uiso 0.62(8) 1 calc R U P A 1
H12C H 0.109026 -0.414701 -0.034850 0.136 Uiso 0.62(8) 1 calc R U P A 1
C12T C 0.234(12) -0.390(6) 0.012(9) 0.091(11) Uani 0.38(8) 1 d . U P A 2
H12D H 0.343433 -0.423795 0.000258 0.136 Uiso 0.38(8) 1 calc R U P A 2
H12E H 0.144688 -0.417829 -0.058114 0.136 Uiso 0.38(8) 1 calc R U P A 2
H12F H 0.175075 -0.414180 0.069128 0.136 Uiso 0.38(8) 1 calc R U P A 2
C13S C 0.362(3) -0.162(2) 0.0041(19) 0.102(8) Uani 1 1 d . . . . .
H13A H 0.364713 -0.087651 0.060062 0.152 Uiso 1 1 calc R U . . .
H13B H 0.276879 -0.171195 -0.063799 0.152 Uiso 1 1 calc R U . . .
H13C H 0.487630 -0.163909 -0.012664 0.152 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 O4 2.229(8) . ?
Cd O4 2.229(8) 2_666 ?
Cd O1 2.271(7) . ?
Cd O1 2.271(7) 2_666 ?
Cd O1W 2.365(10) 2_666 ?
Cd O1W 2.365(10) . ?
S1 O2 1.437(10) . ?
S1 O3 1.446(10) . ?
S1 O1 1.451(7) . ?
S1 C1 1.764(12) . ?
O4 C6 1.280(14) . ?
O1W H1W1 0.83(3) . ?
O1W H1W2 0.81(3) . ?
N1 C8 1.337(15) . ?
N1 C9 1.351(14) . ?
N1 C11 1.477(14) . ?
C1 C5 1.343(17) 2_776 ?
C1 C2 1.417(19) . ?
C2 C3 1.346(19) . ?
C2 H2A 0.9300 . ?
C3 C4 1.424(18) . ?
C3 H3A 0.9300 . ?
C4 C5 1.404(17) . ?
C4 C4 1.42(2) 2_776 ?
C5 H5A 0.9300 . ?
C6 C10 1.391(16) . ?
C6 C7 1.409(16) . ?
C7 C8 1.353(17) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.362(16) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.522(14) . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C18 1.381(15) 2_755 ?
C12 C13 1.401(14) . ?
C13 C14 1.417(16) . ?
C13 C18 1.438(14) . ?
C14 C15 1.340(17) . ?
C14 H14A 0.9300 . ?
C15 C16 1.391(19) . ?
C15 H15A 0.9300 . ?
C16 C17 1.344(18) . ?
C16 H16A 0.9300 . ?
C17 C18 1.436(15) . ?
C17 H17A 0.9300 . ?
O1S C11S 1.19(2) . ?
N1S C11S 1.32(3) . ?
N1S C13S 1.45(2) . ?
N1S C12S 1.46(4) . ?
N1S C12T 1.46(7) . ?
C11S H11A 0.9300 . ?
C12S H12A 0.9600 . ?
C12S H12B 0.9600 . ?
C12S H12C 0.9600 . ?
C12T H12D 0.9600 . ?
C12T H12E 0.9600 . ?
C12T H12F 0.9600 . ?
C13S H13A 0.9600 . ?
C13S H13B 0.9600 . ?
C13S H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd O4 180.0 . 2_666 ?
O4 Cd O1 93.1(3) . . ?
O4 Cd O1 86.9(3) 2_666 . ?
O4 Cd O1 86.9(3) . 2_666 ?
O4 Cd O1 93.1(3) 2_666 2_666 ?
O1 Cd O1 180.0 . 2_666 ?
O4 Cd O1W 87.9(3) . 2_666 ?
O4 Cd O1W 92.1(3) 2_666 2_666 ?
O1 Cd O1W 88.7(3) . 2_666 ?
O1 Cd O1W 91.3(3) 2_666 2_666 ?
O4 Cd O1W 92.1(3) . . ?
O4 Cd O1W 87.9(3) 2_666 . ?
O1 Cd O1W 91.3(3) . . ?
O1 Cd O1W 88.7(3) 2_666 . ?
O1W Cd O1W 180.0(7) 2_666 . ?
O2 S1 O3 115.1(6) . . ?
O2 S1 O1 111.1(5) . . ?
O3 S1 O1 111.9(5) . . ?
O2 S1 C1 107.3(6) . . ?
O3 S1 C1 107.3(6) . . ?
O1 S1 C1 103.3(5) . . ?
S1 O1 Cd 137.6(5) . . ?
C6 O4 Cd 130.4(7) . . ?
Cd O1W H1W1 82(10) . . ?
Cd O1W H1W2 128(10) . . ?
H1W1 O1W H1W2 105(5) . . ?
C8 N1 C9 118.9(10) . . ?
C8 N1 C11 121.8(10) . . ?
C9 N1 C11 119.3(10) . . ?
C5 C1 C2 120.9(12) 2_776 . ?
C5 C1 S1 121.2(11) 2_776 . ?
C2 C1 S1 117.8(9) . . ?
C3 C2 C1 120.5(12) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 120.5(13) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C4 119.8(14) . 2_776 ?
C5 C4 C3 122.0(12) . . ?
C4 C4 C3 118.2(14) 2_776 . ?
C1 C5 C4 120.2(12) 2_776 . ?
C1 C5 H5A 119.9 2_776 . ?
C4 C5 H5A 119.9 . . ?
O4 C6 C10 124.3(10) . . ?
O4 C6 C7 120.5(11) . . ?
C10 C6 C7 115.2(11) . . ?
C8 C7 C6 121.3(11) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
N1 C8 C7 121.7(10) . . ?
N1 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
N1 C9 C10 121.5(10) . . ?
N1 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C6 121.2(10) . . ?
C9 C10 H10A 119.4 . . ?
C6 C10 H10A 119.4 . . ?
N1 C11 C12 111.6(9) . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N1 C11 H11C 109.3 . . ?
C12 C11 H11C 109.3 . . ?
H11B C11 H11C 108.0 . . ?
C18 C12 C13 120.9(9) 2_755 . ?
C18 C12 C11 120.5(9) 2_755 . ?
C13 C12 C11 118.6(10) . . ?
C12 C13 C14 122.6(10) . . ?
C12 C13 C18 118.5(10) . . ?
C14 C13 C18 119.0(10) . . ?
C15 C14 C13 121.6(11) . . ?
C15 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C14 C15 C16 120.6(12) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 120.3(11) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 122.5(11) . . ?
C16 C17 H17A 118.8 . . ?
C18 C17 H17A 118.8 . . ?
C12 C18 C17 123.4(10) 2_755 . ?
C12 C18 C13 120.7(9) 2_755 . ?
C17 C18 C13 115.9(10) . . ?
C11S N1S C13S 115.4(17) . . ?
C11S N1S C12S 132(3) . . ?
C13S N1S C12S 112(3) . . ?
C11S N1S C12T 103(5) . . ?
C13S N1S C12T 141(5) . . ?
O1S C11S N1S 127(2) . . ?
O1S C11S H11A 116.4 . . ?
N1S C11S H11A 116.4 . . ?
N1S C12S H12A 109.5 . . ?
N1S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
N1S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N1S C12T H12D 109.5 . . ?
N1S C12T H12E 109.5 . . ?
H12D C12T H12E 109.5 . . ?
N1S C12T H12F 109.5 . . ?
H12D C12T H12F 109.5 . . ?
H12E C12T H12F 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 . . ?

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 S1 O1 Cd -11.4(9) . . . . ?
O3 S1 O1 Cd -141.5(7) . . . . ?
C1 S1 O1 Cd 103.4(8) . . . . ?
O2 S1 C1 C5 -134.3(10) . . . 2_776 ?
O3 S1 C1 C5 -10.1(11) . . . 2_776 ?
O1 S1 C1 C5 108.2(10) . . . 2_776 ?
O2 S1 C1 C2 48.6(10) . . . . ?
O3 S1 C1 C2 172.8(9) . . . . ?
O1 S1 C1 C2 -68.9(10) . . . . ?
C5 C1 C2 C3 -0.9(19) 2_776 . . . ?
S1 C1 C2 C3 176.2(10) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 179.8(12) . . . . ?
C2 C3 C4 C4 0(2) . . . 2_776 ?
C4 C4 C5 C1 0.4(19) 2_776 . . 2_776 ?
C3 C4 C5 C1 -179.8(11) . . . 2_776 ?
Cd O4 C6 C10 -5.8(17) . . . . ?
Cd O4 C6 C7 173.1(8) . . . . ?
O4 C6 C7 C8 177.6(12) . . . . ?
C10 C6 C7 C8 -3.4(18) . . . . ?
C9 N1 C8 C7 1.8(19) . . . . ?
C11 N1 C8 C7 -179.3(11) . . . . ?
C6 C7 C8 N1 1(2) . . . . ?
C8 N1 C9 C10 -2.7(17) . . . . ?
C11 N1 C9 C10 178.3(10) . . . . ?
N1 C9 C10 C6 0.5(19) . . . . ?
O4 C6 C10 C9 -178.6(10) . . . . ?
C7 C6 C10 C9 2.5(18) . . . . ?
C8 N1 C11 C12 63.0(14) . . . . ?
C9 N1 C11 C12 -118.1(11) . . . . ?
N1 C11 C12 C18 -95.7(12) . . . 2_755 ?
N1 C11 C12 C13 82.9(13) . . . . ?
C18 C12 C13 C14 -179.1(11) 2_755 . . . ?
C11 C12 C13 C14 2.3(16) . . . . ?
C18 C12 C13 C18 1.2(18) 2_755 . . . ?
C11 C12 C13 C18 -177.4(10) . . . . ?
C12 C13 C14 C15 -179.3(12) . . . . ?
C18 C13 C14 C15 0.4(18) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C16 C17 C18 C12 179.5(12) . . . 2_755 ?
C16 C17 C18 C13 -1.1(18) . . . . ?
C12 C13 C18 C12 -1.2(17) . . . 2_755 ?
C14 C13 C18 C12 179.1(10) . . . 2_755 ?
C12 C13 C18 C17 179.3(10) . . . . ?
C14 C13 C18 C17 -0.4(16) . . . . ?
C13S N1S C11S O1S 6(3) . . . . ?
C12S N1S C11S O1S -174(3) . . . . ?
C12T N1S C11S O1S -179(4) . . . . ?

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
O1W H1W2 O3 0.81(3) 2.26(13) 2.876(15) 134(15) 2_766 yes
C7 H7A O1S 0.93 2.55 3.186(19) 126.2 . yes
C9 H9A O1 0.93 2.49 3.117(14) 125.3 2_766 yes
C10 H10A O1 0.93 2.39 3.140(14) 137.4 . yes

_refine_diff_density_max         5.818
_refine_diff_density_min         -2.522
_refine_diff_density_rms         0.303

####################################################################### 
# 
# 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_ups3635am_anopy15ndsacd_0ma
_database_code_depnum_ccdc_archive 'CCDC 1976418'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2019-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Cd N2 O8 S2'
_chemical_formula_sum            'C36 H26 Cd N2 O8 S2'
_chemical_formula_weight         791.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   11.485(3)
_cell_length_b                   14.804(4)
_cell_length_c                   15.054(6)
_cell_angle_alpha                115.689(17)
_cell_angle_beta                 110.529(17)
_cell_angle_gamma                95.410(12)
_cell_volume                     2065.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.628
_cell_measurement_theta_min      1.8330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1634
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.544
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30912
_diffrn_reflns_point_group_measured_fraction_full 0.544
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.628
_diffrn_reflns_theta_min         2.883
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6871
_reflns_number_total             9847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0878
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1904P)²+0.3927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C2(H2), C14(H14), C1(H1), C9(H9), C6(H6), C8(H8), C7(H7), C21(H21),
 C20(H20), C18(H18), C17(H17), C27(H27), C24(H24), C28(H28), C23(H23), C22(H22),
  C30(H30), C33(H33), C29(H29), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.76212(4) 0.72525(3) 0.46745(4) 0.0494(2) Uani 1 1 d . . . . .
S1 S 1.01280(11) 0.70089(9) 0.44400(10) 0.0265(3) Uani 1 1 d . . . . .
S3 S 0.60718(10) 0.82213(9) 0.33153(9) 0.0291(3) Uani 1 1 d . . . . .
C11 C 1.2201(4) 1.4712(3) 1.1452(3) 0.0219(8) Uani 1 1 d . . . . .
C3 C 1.0493(4) 1.3521(3) 0.9592(3) 0.0241(8) Uani 1 1 d . . . . .
C4 C 1.1453(4) 1.3240(3) 0.9220(3) 0.0257(8) Uani 1 1 d . . . . .
C10 C 1.3160(4) 1.4403(4) 1.1093(4) 0.0276(9) Uani 1 1 d . . . . .
C12 C 1.0882(4) 1.4261(3) 1.0735(3) 0.0250(8) Uani 1 1 d . . . . .
C5 C 1.2761(5) 1.3666(4) 0.9960(4) 0.0301(9) Uani 1 1 d . . . . .
C13 C 0.9897(5) 1.4528(4) 1.1079(5) 0.0394(11) Uani 1 1 d . . . . .
H13 H 1.013230 1.502547 1.180385 0.047 Uiso 1 1 calc R . . . .
C2 C 0.9130(5) 1.3065(4) 0.8861(5) 0.0396(11) Uani 1 1 d . . . . .
H2 H 0.885878 1.258522 0.812449 0.048 Uiso 1 1 calc R . . . .
C14 C 0.8602(6) 1.4062(6) 1.0357(7) 0.0552(16) Uani 1 1 d . . . . .
H14 H 0.797106 1.422903 1.060274 0.066 Uiso 1 1 calc R . . . .
C1 C 0.8227(5) 1.3338(5) 0.9254(6) 0.0528(16) Uani 1 1 d . . . . .
H1 H 0.734744 1.303386 0.877637 0.063 Uiso 1 1 calc R . . . .
C9 C 1.4507(6) 1.4801(6) 1.1839(5) 0.0572(17) Uani 1 1 d . . . . .
H9 H 1.477081 1.527781 1.257562 0.069 Uiso 1 1 calc R . . . .
C6 C 1.3745(6) 1.3365(6) 0.9606(6) 0.065(2) Uani 1 1 d . . . . .
H6 H 1.351367 1.290251 0.887146 0.078 Uiso 1 1 calc R . . . .
C8 C 1.5412(7) 1.4482(9) 1.1472(8) 0.094(4) Uani 1 1 d . . . . .
H8 H 1.628670 1.474316 1.196534 0.113 Uiso 1 1 calc R . . . .
C7 C 1.5040(8) 1.3769(11) 1.0365(9) 0.114(5) Uani 1 1 d . . . . .
H7 H 1.567168 1.356323 1.013535 0.136 Uiso 1 1 calc R . . . .
C21 C 0.9846(5) 1.0786(3) 0.6468(3) 0.0271(9) Uani 1 1 d . . . . .
H21 H 0.980953 1.108060 0.602792 0.033 Uiso 1 1 calc R . . . .
C15 C 1.1026(5) 1.2555(4) 0.8008(4) 0.0331(10) Uani 1 1 d . . . . .
H15A H 1.038535 1.279573 0.761853 0.040 Uiso 1 1 calc R . . . .
H15B H 1.176982 1.264096 0.785481 0.040 Uiso 1 1 calc R . . . .
C16 C 1.2619(5) 1.5551(3) 1.2629(3) 0.0296(9) Uani 1 1 d . . . . .
H16A H 1.343657 1.604624 1.288278 0.036 Uiso 1 1 calc R . . . .
H16B H 1.197547 1.592967 1.265785 0.036 Uiso 1 1 calc R . . . .
C19 C 0.9270(5) 0.9269(4) 0.6625(4) 0.0295(9) Uani 1 1 d . . . . .
C20 C 0.9284(4) 0.9742(3) 0.5982(3) 0.0266(9) Uani 1 1 d . . . . .
H20 H 0.890369 0.933175 0.522214 0.032 Uiso 1 1 calc R . . . .
C18 C 0.9949(8) 0.9942(4) 0.7762(4) 0.0544(18) Uani 1 1 d . . . . .
H18 H 1.001760 0.967298 0.822738 0.065 Uiso 1 1 calc R . . . .
C17 C 1.0515(7) 1.0992(4) 0.8202(4) 0.0522(17) Uani 1 1 d . . . . .
H17 H 1.094815 1.141841 0.895922 0.063 Uiso 1 1 calc R . . . .
C25 C 0.5965(4) 0.9451(3) 0.4214(4) 0.0255(8) Uani 1 1 d . . . . .
C26 C 0.5000(4) 0.9491(3) 0.4627(4) 0.0244(8) Uani 1 1 d . . . . .
C27 C 0.4064(5) 0.8589(4) 0.4301(5) 0.0351(11) Uani 1 1 d . . . . .
H27 H 0.404320 0.793684 0.378918 0.042 Uiso 1 1 calc R . . . .
C24 C 0.6827(5) 1.0344(4) 0.4520(4) 0.0334(10) Uani 1 1 d . . . . .
H24 H 0.743052 1.029878 0.423313 0.040 Uiso 1 1 calc R . . . .
C28 C 0.3172(5) 0.8661(4) 0.4736(6) 0.0420(13) Uani 1 1 d . . . . .
H28 H 0.257669 0.805837 0.453830 0.050 Uiso 1 1 calc R . . . .
C23 C 1.3503(7) 1.5767(4) 1.4466(4) 0.0460(14) Uani 1 1 d . . . . .
H23 H 1.392274 1.645835 1.471923 0.055 Uiso 1 1 calc R . . . .
C22 C 1.2150(7) 1.4122(4) 1.3010(4) 0.0468(15) Uani 1 1 d . . . . .
H22 H 1.162616 1.368427 1.226431 0.056 Uiso 1 1 calc R . . . .
O1 O 0.7241(4) 0.8450(3) 0.3204(3) 0.0398(8) Uani 1 1 d . . . . .
O3 O 0.6177(3) 0.7622(3) 0.3902(4) 0.0406(8) Uani 1 1 d . . . . .
O2 O 0.4884(4) 0.7720(4) 0.2314(3) 0.0552(12) Uani 1 1 d . . . . .
O4 O 0.8700(3) 0.6796(3) 0.3888(3) 0.0313(7) Uani 1 1 d . . . . .
C32 C 1.0381(4) 0.6350(3) 0.5194(4) 0.0251(8) Uani 1 1 d . . . . .
C31 C 0.9868(4) 0.5241(3) 0.4672(3) 0.0215(8) Uani 1 1 d . . . . .
C30 C 0.9108(6) 0.4597(4) 0.3511(4) 0.0361(11) Uani 1 1 d . . . . .
H30 H 0.892400 0.490223 0.307241 0.043 Uiso 1 1 calc R . . . .
C33 C 1.1091(6) 0.6956(4) 0.6328(4) 0.0396(12) Uani 1 1 d . . . . .
H33 H 1.139214 0.768110 0.666471 0.048 Uiso 1 1 calc R . . . .
C29 C 0.8654(7) 0.3536(4) 0.3047(5) 0.0480(14) Uani 1 1 d . . . . .
H29 H 0.816074 0.313068 0.229214 0.058 Uiso 1 1 calc R . . . .
N2 N 1.2778(4) 1.5118(3) 1.3381(3) 0.0245(7) Uani 1 1 d . . . . .
N1 N 1.0459(4) 1.1413(3) 0.7569(3) 0.0256(7) Uani 1 1 d . . . . .
O5 O 0.8667(4) 0.8305(3) 0.6216(3) 0.0378(8) Uani 1 1 d . . . . .
O6 O 0.6732(4) 0.5947(3) 0.4487(3) 0.0410(9) Uani 1 1 d . . . . .
C34 C 0.6943(4) 0.5626(4) 0.5161(4) 0.0288(9) Uani 1 1 d . . . . .
C35 C 0.6368(8) 0.4564(5) 0.4808(4) 0.0576(19) Uani 1 1 d . . . . .
H35 H 0.589359 0.408844 0.406280 0.069 Uiso 1 1 calc R . . . .
C36 C 1.2265(6) 1.3739(4) 1.3703(4) 0.0448(14) Uani 1 1 d . . . . .
H36 H 1.181400 1.304793 1.342180 0.054 Uiso 1 1 calc R . . . .
O8 O 1.0603(4) 0.6531(3) 0.3624(3) 0.0384(8) Uani 1 1 d . . . . .
O7 O 1.0778(4) 0.8115(3) 0.5218(4) 0.0416(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 1.943(4) . ?
Cd1 O4 1.972(3) . ?
Cd1 O5 1.953(4) . ?
Cd1 O6 1.952(3) . ?
S1 O4 1.482(4) . ?
S1 C32 1.763(4) . ?
S1 O8 1.449(3) . ?
S1 O7 1.450(4) . ?
S3 C25 1.784(4) . ?
S3 O1 1.437(4) . ?
S3 O3 1.485(4) . ?
S3 O2 1.442(4) . ?
C11 C10 1.418(6) . ?
C11 C12 1.394(6) . ?
C11 C16 1.515(6) . ?
C3 C4 1.421(7) . ?
C3 C12 1.447(6) . ?
C3 C2 1.437(7) . ?
C4 C5 1.391(7) . ?
C4 C15 1.507(6) . ?
C10 C5 1.433(6) . ?
C10 C9 1.428(7) . ?
C12 C13 1.422(7) . ?
C5 C6 1.440(7) . ?
C13 C14 1.376(9) . ?
C2 C1 1.374(10) . ?
C14 C1 1.400(12) . ?
C9 C8 1.370(11) . ?
C6 C7 1.386(12) . ?
C8 C7 1.402(14) . ?
C21 C20 1.357(6) . ?
C21 N1 1.353(5) . ?
C15 N1 1.497(6) . ?
C16 N2 1.494(6) . ?
C19 C20 1.422(6) . ?
C19 C18 1.403(7) . ?
C19 O5 1.284(6) . ?
C18 C17 1.375(8) . ?
C17 N1 1.334(6) . ?
C25 C26 1.443(6) . ?
C25 C24 1.358(7) . ?
C26 C26 1.436(8) 2_676 ?
C26 C27 1.404(6) . ?
C27 C28 1.385(7) . ?
C24 C28 1.412(7) 2_676 ?
C23 N2 1.349(6) . ?
C23 C35 1.350(8) 2_777 ?
C22 N2 1.346(6) . ?
C22 C36 1.362(7) . ?
C32 C31 1.427(6) . ?
C32 C33 1.394(7) . ?
C31 C31 1.419(8) 2_766 ?
C31 C30 1.433(6) . ?
C30 C29 1.365(8) . ?
C33 C29 1.394(8) 2_766 ?
O6 C34 1.257(6) . ?
C34 C35 1.424(7) . ?
C34 C36 1.411(7) 2_777 ?

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
O3 Cd1 O4 112.42(16) . . ?
O3 Cd1 O5 114.64(17) . . ?
O3 Cd1 O6 101.75(17) . . ?
O5 Cd1 O4 112.12(17) . . ?
O6 Cd1 O4 102.61(17) . . ?
O6 Cd1 O5 112.18(14) . . ?
O4 S1 C32 105.8(2) . . ?
O8 S1 O4 109.4(2) . . ?
O8 S1 C32 106.8(2) . . ?
O8 S1 O7 115.3(2) . . ?
O7 S1 O4 111.8(2) . . ?
O7 S1 C32 107.1(2) . . ?
O1 S3 C25 106.1(2) . . ?
O1 S3 O3 111.4(2) . . ?
O1 S3 O2 115.6(3) . . ?
O3 S3 C25 104.5(2) . . ?
O2 S3 C25 107.8(2) . . ?
O2 S3 O3 110.6(3) . . ?
C10 C11 C16 119.5(4) . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 C16 119.6(4) . . ?
C4 C3 C12 119.9(4) . . ?
C4 C3 C2 121.4(4) . . ?
C2 C3 C12 118.7(4) . . ?
C3 C4 C15 118.6(4) . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 C15 121.5(4) . . ?
C11 C10 C5 119.1(4) . . ?
C11 C10 C9 121.4(4) . . ?
C9 C10 C5 119.6(5) . . ?
C11 C12 C3 119.3(4) . . ?
C11 C12 C13 122.3(4) . . ?
C13 C12 C3 118.4(4) . . ?
C4 C5 C10 120.9(4) . . ?
C4 C5 C6 120.6(4) . . ?
C10 C5 C6 118.5(5) . . ?
C14 C13 C12 121.0(6) . . ?
C1 C2 C3 119.9(5) . . ?
C13 C14 C1 120.4(6) . . ?
C2 C1 C14 121.5(5) . . ?
C8 C9 C10 120.1(6) . . ?
C7 C6 C5 119.7(6) . . ?
C9 C8 C7 121.0(7) . . ?
C6 C7 C8 121.1(7) . . ?
N1 C21 C20 122.3(4) . . ?
N1 C15 C4 114.6(4) . . ?
N2 C16 C11 113.0(3) . . ?
C18 C19 C20 115.1(4) . . ?
O5 C19 C20 123.6(4) . . ?
O5 C19 C18 121.3(4) . . ?
C21 C20 C19 120.5(4) . . ?
C17 C18 C19 121.3(5) . . ?
N1 C17 C18 121.7(4) . . ?
C26 C25 S3 120.4(3) . . ?
C24 C25 S3 118.8(3) . . ?
C24 C25 C26 120.8(4) . . ?
C26 C26 C25 117.2(5) 2_676 . ?
C27 C26 C25 122.5(4) . . ?
C27 C26 C26 120.2(5) . 2_676 ?
C28 C27 C26 120.7(4) . . ?
C25 C24 C28 121.5(4) . 2_676 ?
C27 C28 C24 119.5(4) . 2_676 ?
N2 C23 C35 121.5(5) . 2_777 ?
N2 C22 C36 121.5(5) . . ?
S3 O3 Cd1 132.6(2) . . ?
S1 O4 Cd1 123.8(2) . . ?
C31 C32 S1 121.7(3) . . ?
C33 C32 S1 117.5(3) . . ?
C33 C32 C31 120.9(4) . . ?
C32 C31 C30 122.4(4) . . ?
C31 C31 C32 118.6(5) 2_766 . ?
C31 C31 C30 119.0(5) 2_766 . ?
C29 C30 C31 120.3(4) . . ?
C29 C33 C32 119.4(5) 2_766 . ?
C30 C29 C33 121.8(5) . 2_766 ?
C23 N2 C16 118.7(4) . . ?
C22 N2 C16 121.7(4) . . ?
C22 N2 C23 119.5(4) . . ?
C21 N1 C15 117.4(4) . . ?
C17 N1 C21 118.9(4) . . ?
C17 N1 C15 123.7(4) . . ?
C19 O5 Cd1 128.1(3) . . ?
C34 O6 Cd1 129.5(3) . . ?
O6 C34 C35 120.8(4) . . ?
O6 C34 C36 124.3(4) . 2_777 ?
C36 C34 C35 114.9(4) 2_777 . ?
C23 C35 C34 121.3(5) 2_777 . ?
C22 C36 C34 121.1(5) . 2_777 ?

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

data_ups3418am_cd5siaanopy_0m
_database_code_depnum_ccdc_archive 'CCDC 1976420'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-25 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         'C136 H103 Cd4 N8 O40 S4 [+ solvent]'
_chemical_formula_sum            'C136 H103 Cd4 N8 O40 S4 [+ solvent]'
_chemical_formula_weight         3067.15

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      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                   19.0496(5)
_cell_length_b                   19.2025(6)
_cell_length_c                   26.8670(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.030(2)
_cell_angle_gamma                90
_cell_volume                     9827.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    25097
_cell_measurement_theta_min      2.8330
_cell_measurement_theta_max      28.628

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_F_000             7654
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114040
_diffrn_reflns_av_unetI/netI     0.1455
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.758
_diffrn_reflns_theta_max         28.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             25097
_reflns_number_gt                8953
_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       ?
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        ?
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1053P)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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00138(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         25097
_refine_ls_number_parameters     896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2329
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_restrained_S_all      0.914
_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 0.14239(2) 0.50010(2) 0.81316(2) 0.05499(15) Uani 1 1 d . . . . .
Cd2 Cd 0.35763(2) 0.49994(2) 0.31320(2) 0.05481(15) Uani 1 1 d . . . . .
C63 C 0.1454(4) 0.4791(4) 0.6059(3) 0.080(2) Uani 1 1 d . . . . .
H63 H 0.160279 0.494712 0.574921 0.096 Uiso 1 1 calc R U . . .
C3 C 0.4226(3) 0.5962(3) 0.1515(2) 0.0618(16) Uani 1 1 d . . . . .
H3 H 0.453341 0.633792 0.153252 0.074 Uiso 1 1 calc R U . . .
N4 N 0.4018(2) 0.5731(3) 0.10739(18) 0.0625(14) Uani 1 1 d . . . . .
C7 C 0.4311(3) 0.6044(3) 0.0611(2) 0.0688(19) Uani 1 1 d . . . . .
H7A H 0.393419 0.626030 0.042345 0.083 Uiso 1 1 calc R U . . .
H7B H 0.464600 0.640326 0.069891 0.083 Uiso 1 1 calc R U . . .
C2 C 0.3996(3) 0.5656(3) 0.1948(2) 0.0660(18) Uani 1 1 d . . . . .
H2 H 0.416665 0.581736 0.225122 0.079 Uiso 1 1 calc R U . . .
C1 C 0.3520(3) 0.5117(3) 0.1944(2) 0.0617(18) Uani 1 1 d . . . . .
C6 C 0.3273(4) 0.4925(4) 0.1458(3) 0.099(3) Uani 1 1 d . . . . .
H6 H 0.292271 0.458937 0.142927 0.119 Uiso 1 1 calc R U . . .
C8 C 0.4664(3) 0.5514(3) 0.0293(2) 0.0556(15) Uani 1 1 d . . . . .
C9 C 0.5347(3) 0.5311(4) 0.0416(2) 0.0583(16) Uani 1 1 d . . . . .
C12 C 0.3610(3) 0.5410(4) -0.0250(2) 0.0660(18) Uani 1 1 d . . . . .
H12 H 0.337661 0.574035 -0.005845 0.079 Uiso 1 1 calc R U . . .
C14 C 0.3605(4) 0.4630(5) -0.0918(3) 0.089(2) Uani 1 1 d . . . . .
H14 H 0.336824 0.443902 -0.118842 0.107 Uiso 1 1 calc R U . . .
C5 C 0.3534(4) 0.5216(4) 0.1047(2) 0.079(2) Uani 1 1 d . . . . .
H5 H 0.338062 0.506245 0.073670 0.095 Uiso 1 1 calc R U . . .
C11 C 0.4293(3) 0.5228(4) -0.0121(2) 0.0643(18) Uani 1 1 d . . . . .
C13 C 0.3280(4) 0.5128(4) -0.0637(3) 0.075(2) Uani 1 1 d . . . . .
H13 H 0.282639 0.526995 -0.071625 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5742(4) 0.5591(4) 0.0814(2) 0.082(2) Uani 1 1 d . . . . .
H10 H 0.554424 0.593860 0.101028 0.098 Uiso 1 1 calc R U . . .
C17 C 0.5210(3) 0.4968(3) 0.2884(3) 0.0647(17) Uani 1 1 d . . . . .
N3 N 0.6294(3) 0.4335(3) 0.23508(19) 0.0622(14) Uani 1 1 d . . . . .
C19 C 0.6399(4) 0.4912(4) 0.2597(4) 0.095(3) Uani 1 1 d . . . . .
H19 H 0.684504 0.510881 0.260378 0.115 Uiso 1 1 calc R U . . .
C16 C 0.5113(4) 0.4367(4) 0.2596(3) 0.082(2) Uani 1 1 d . . . . .
H16 H 0.466518 0.417887 0.256847 0.098 Uiso 1 1 calc R U . . .
C15 C 0.5656(3) 0.4050(4) 0.2353(3) 0.090(2) Uani 1 1 d . . . . .
H15 H 0.557886 0.363115 0.218701 0.107 Uiso 1 1 calc R U . . .
C18 C 0.5869(4) 0.5227(4) 0.2842(4) 0.111(3) Uani 1 1 d . . . . .
H18 H 0.596285 0.565260 0.299232 0.133 Uiso 1 1 calc R U . . .
S2 S 0.25793(19) 0.250000 0.52427(10) 0.0907(9) Uani 1 2 d S T P . .
C22 C 0.3422(4) 0.250000 0.3662(3) 0.056(2) Uani 1 2 d S T P . .
H22 H 0.361155 0.250000 0.334281 0.067 Uiso 1 2 calc R U P . .
C21 C 0.3418(3) 0.3797(3) 0.3623(3) 0.0545(15) Uani 1 1 d . . . . .
C23 C 0.3286(3) 0.3132(3) 0.3890(2) 0.0542(15) Uani 1 1 d . . . . .
C25 C 0.2893(4) 0.250000 0.4617(3) 0.053(2) Uani 1 2 d S T P . .
C24 C 0.3022(3) 0.3121(3) 0.4375(2) 0.0609(16) Uani 1 1 d . . . . .
H24 H 0.293295 0.353925 0.453808 0.073 Uiso 1 1 calc R U . . .
C27 C -0.0211(3) 0.5036(4) 0.7887(3) 0.0689(18) Uani 1 1 d . . . . .
N2 N -0.1296(3) 0.5664(3) 0.7347(2) 0.0636(14) Uani 1 1 d . . . . .
C31 C -0.1401(4) 0.5079(4) 0.7591(4) 0.098(3) Uani 1 1 d . . . . .
H31 H -0.184538 0.487869 0.758814 0.118 Uiso 1 1 calc R U . . .
C28 C -0.0106(3) 0.5646(4) 0.7598(3) 0.082(2) Uani 1 1 d . . . . .
H28 H 0.033577 0.584964 0.757837 0.098 Uiso 1 1 calc R U . . .
C29 C -0.0657(3) 0.5928(4) 0.7349(3) 0.081(2) Uani 1 1 d . . . . .
H29 H -0.057836 0.633416 0.716876 0.097 Uiso 1 1 calc R U . . .
C33 C 0.2428(3) 0.6869(3) 0.31534(19) 0.0477(14) Uani 1 1 d . . . . .
C32 C 0.2824(3) 0.6185(3) 0.3167(2) 0.0551(15) Uani 1 1 d . . . . .
O2 O 0.3486(2) 0.6204(2) 0.31999(17) 0.0792(14) Uani 1 1 d . . . . .
O8 O 0.1505(2) 0.3795(2) 0.82020(17) 0.0760(13) Uani 1 1 d . . . . .
O4 O 0.3635(2) 0.3777(2) 0.31946(17) 0.0764(13) Uani 1 1 d . . . . .
O7 O 0.2490(2) 0.4365(2) 0.81499(15) 0.0612(11) Uani 1 1 d . . . . .
O58 O 0.1372(2) 0.6223(2) 0.82041(18) 0.0810(14) Uani 1 1 d . . . . .
O1 O 0.2505(2) 0.5632(2) 0.31473(15) 0.0634(11) Uani 1 1 d . . . . .
O11 O 0.0291(2) 0.4735(3) 0.81182(19) 0.0882(15) Uani 1 1 d . . . . .
O3 O 0.3277(2) 0.4351(2) 0.38278(16) 0.0782(13) Uani 1 1 d . . . . .
O5 O 0.4706(2) 0.5260(3) 0.31163(19) 0.0868(15) Uani 1 1 d . . . . .
O57 O 0.1725(2) 0.5631(2) 0.88303(17) 0.0796(13) Uani 1 1 d . . . . .
S4 S 0.04217(11) 0.750000 0.30311(10) 0.0655(7) Uani 1 2 d S T P . .
C36 C 0.1332(4) 0.750000 0.3073(3) 0.052(2) Uani 1 2 d S T P . .
C35 C 0.1707(3) 0.6878(3) 0.3106(2) 0.0515(15) Uani 1 1 d . . . . .
H35 H 0.146473 0.645826 0.309566 0.062 Uiso 1 1 calc R U . . .
C34 C 0.2790(4) 0.750000 0.3183(3) 0.054(2) Uani 1 2 d S T P . .
H34 H 0.327470 0.750000 0.322240 0.065 Uiso 1 2 calc R U P . .
O46 O 0.0164(3) 0.750000 0.3530(3) 0.094(2) Uani 1 2 d S T P . .
O47 O 0.0248(2) 0.6868(2) 0.27603(17) 0.0772(13) Uani 1 1 d . . . . .
C43 C 0.0772(3) 0.4044(3) 0.6536(2) 0.0650(17) Uani 1 1 d . . . . .
H43 H 0.046060 0.367213 0.655927 0.078 Uiso 1 1 calc R U . . .
N1 N 0.0970(3) 0.4266(3) 0.60822(18) 0.0627(14) Uani 1 1 d . . . . .
C40 C 0.1720(4) 0.5090(4) 0.6472(2) 0.091(3) Uani 1 1 d . . . . .
H40 H 0.206563 0.542968 0.644332 0.109 Uiso 1 1 calc R U . . .
C42 C 0.1008(3) 0.4340(3) 0.6952(2) 0.0674(18) Uani 1 1 d . . . . .
H42 H 0.084926 0.416947 0.725613 0.081 Uiso 1 1 calc R U . . .
C41 C 0.1477(3) 0.4888(3) 0.6954(2) 0.0585(17) Uani 1 1 d . . . . .
C47 C -0.0346(3) 0.4688(3) 0.54105(19) 0.0522(15) Uani 1 1 d . . . . .
C46 C 0.0332(3) 0.4492(3) 0.5295(2) 0.0561(15) Uani 1 1 d . . . . .
C45 C 0.0688(3) 0.3957(3) 0.5613(2) 0.0669(18) Uani 1 1 d . . . . .
H45A H 0.035523 0.359202 0.569462 0.080 Uiso 1 1 calc R U . . .
H45B H 0.106945 0.374769 0.542636 0.080 Uiso 1 1 calc R U . . .
C51 C -0.1383(3) 0.5411(4) 0.5256(2) 0.0720(19) Uani 1 1 d . . . . .
H51 H -0.161774 0.574976 0.507330 0.086 Uiso 1 1 calc R U . . .
C49 C -0.1377(4) 0.4620(5) 0.5936(3) 0.084(2) Uani 1 1 d . . . . .
H49 H -0.160430 0.442833 0.621050 0.100 Uiso 1 1 calc R U . . .
C48 C -0.0736(4) 0.4416(4) 0.5825(3) 0.083(2) Uani 1 1 d . . . . .
H48 H -0.052561 0.408056 0.602519 0.099 Uiso 1 1 calc R U . . .
C50 C -0.0690(3) 0.5217(3) 0.5115(2) 0.0604(17) Uani 1 1 d . . . . .
C52 C 0.6899(3) 0.4029(3) 0.2078(3) 0.0720(19) Uani 1 1 d . . . . .
H52A H 0.733338 0.417262 0.223655 0.086 Uiso 1 1 calc R U . . .
H52B H 0.690254 0.420330 0.173894 0.086 Uiso 1 1 calc R U . . .
O12 O 0.3294(2) 0.4802(2) 0.23334(15) 0.0689(12) Uani 1 1 d . . . . .
S1 S 0.45790(12) 0.250000 0.80303(10) 0.0650(6) Uani 1 2 d S T P . .
C57 C 0.3665(4) 0.250000 0.8070(3) 0.053(2) Uani 1 2 d S T P . .
C55 C 0.2575(3) 0.3136(3) 0.81480(19) 0.0493(14) Uani 1 1 d . . . . .
C56 C 0.3293(3) 0.3120(3) 0.80990(19) 0.0506(14) Uani 1 1 d . . . . .
H56 H 0.353707 0.353882 0.808469 0.061 Uiso 1 1 calc R U . . .
C53 C 0.2172(3) 0.3813(3) 0.8175(2) 0.0521(14) Uani 1 1 d . . . . .
C54 C 0.2207(4) 0.250000 0.8169(3) 0.057(2) Uani 1 2 d S T P . .
H54A H 0.187167 0.249998 0.789759 0.069 Uiso 1 2 calc R U P . .
H54B H 0.193840 0.250002 0.847567 0.069 Uiso 1 2 calc R U P . .
O13 O 0.1705(2) 0.5203(2) 0.73371(15) 0.0696(12) Uani 1 1 d . . . . .
C61 C 0.6860(3) 0.3232(4) 0.2070(3) 0.0678(19) Uani 1 1 d . . . . .
C59 C -0.0872(4) 0.4757(4) 0.7850(4) 0.113(3) Uani 1 1 d . . . . .
H59 H -0.096419 0.433503 0.800593 0.135 Uiso 1 1 calc R U . . .
C60 C 0.7100(3) 0.2880(3) 0.2480(3) 0.078(2) Uani 1 1 d . . . . .
C62 C -0.1712(4) 0.5108(4) 0.5655(3) 0.083(2) Uani 1 1 d . . . . .
H62 H -0.216891 0.523773 0.573383 0.100 Uiso 1 1 calc R U . . .
O15 O 0.4761(2) 0.3130(2) 0.77669(16) 0.0714(12) Uani 1 1 d . . . . .
O16 O 0.4839(3) 0.250000 0.8542(3) 0.094(2) Uani 1 2 d S T P . .
O19 O 0.2219(4) 0.3119(4) 0.5321(2) 0.190(4) Uani 1 1 d . . . . .
O18 O 0.3205(6) 0.250000 0.5560(3) 0.171(4) Uani 1 2 d S T P . .
C64 C 0.6322(4) 0.3223(4) 0.1216(3) 0.094(2) Uani 1 1 d . . . . .
H64 H 0.630896 0.370740 0.120674 0.113 Uiso 1 1 calc R U . . .
C65 C 0.6609(3) 0.2886(3) 0.1651(3) 0.0665(18) Uani 1 1 d . . . . .
C66 C 0.7324(5) 0.3206(5) 0.2923(4) 0.119(3) Uani 1 1 d . . . . .
H66 H 0.735066 0.368911 0.292081 0.142 Uiso 1 1 calc R U . . .
C67 C 0.7509(7) 0.2868(5) 0.3368(5) 0.210(7) Uani 1 1 d . . . . .
H67 H 0.762797 0.311888 0.365165 0.252 Uiso 1 1 calc R U . . .
C70 C -0.1855(3) 0.6771(4) 0.7072(3) 0.0661(18) Uani 1 1 d . . . . .
C71 C -0.2097(3) 0.7121(3) 0.7480(3) 0.074(2) Uani 1 1 d . . . . .
C68 C -0.1595(3) 0.7105(3) 0.6650(3) 0.071(2) Uani 1 1 d . . . . .
C69 C -0.1884(3) 0.5969(3) 0.7072(3) 0.077(2) Uani 1 1 d . . . . .
H69A H -0.232140 0.581866 0.722194 0.092 Uiso 1 1 calc R U . . .
H69B H -0.187459 0.580239 0.673182 0.092 Uiso 1 1 calc R U . . .
C78 C 0.6072(5) 0.2867(4) 0.0823(3) 0.118(3) Uani 1 1 d . . . . .
H78 H 0.589787 0.310699 0.054925 0.142 Uiso 1 1 calc R U . . .
C80 C -0.1322(4) 0.6785(4) 0.6219(3) 0.092(2) Uani 1 1 d . . . . .
H80 H -0.133040 0.630106 0.620325 0.110 Uiso 1 1 calc R U . . .
C81 C -0.1053(5) 0.7125(4) 0.5834(4) 0.114(3) Uani 1 1 d . . . . .
H81 H -0.086584 0.688127 0.556624 0.137 Uiso 1 1 calc R U . . .
S5 S 0.24195(18) 0.750000 1.02457(10) 0.0878(9) Uani 1 2 d S T P . .
C105 C -0.2324(4) 0.6767(5) 0.7918(3) 0.115(3) Uani 1 1 d . . . . .
H105 H -0.233855 0.628280 0.791965 0.138 Uiso 1 1 calc R U . . .
C106 C -0.2521(6) 0.7125(5) 0.8333(5) 0.187(6) Uani 1 1 d . . . . .
H10A H -0.221775 0.697540 0.860208 0.225 Uiso 1 1 calc R U . . .
H10B H -0.299298 0.697543 0.841685 0.225 Uiso 1 1 calc R U . . .
C109 C 0.2107(4) 0.750000 0.9625(3) 0.055(2) Uani 1 2 d S T P . .
C113 C 0.1977(3) 0.6882(3) 0.9392(2) 0.0594(16) Uani 1 1 d . . . . .
H113 H 0.206171 0.646692 0.955917 0.071 Uiso 1 1 calc R U . . .
O56 O 0.1812(6) 0.750000 1.0559(3) 0.190(5) Uani 1 2 d S T P . .
O55 O 0.2788(4) 0.6878(4) 1.0327(2) 0.195(4) Uani 1 1 d . . . . .
C112 C 0.1722(3) 0.6864(3) 0.8909(2) 0.0583(16) Uani 1 1 d . . . . .
C111 C 0.1589(4) 0.750000 0.8674(3) 0.056(2) Uani 1 2 d S T P . .
H111 H 0.140649 0.750000 0.835247 0.067 Uiso 1 2 calc R U P . .
C115 C 0.1579(3) 0.6197(3) 0.8631(2) 0.0532(15) Uani 1 1 d . . . . .
O123 O 0.5233(3) 0.3227(4) 0.6823(2) 0.135(2) Uani 1 1 d G . . . .
H12A H 0.495374 0.331304 0.706214 0.202 Uiso 1 1 d G U . . .
H12B H 0.502474 0.297568 0.660796 0.202 Uiso 1 1 d G U . . .
O126 O 0.9766(3) 0.6785(4) 0.1831(2) 0.138(2) Uani 1 1 d G . . . .
H12C H 0.983284 0.703231 0.157260 0.208 Uiso 1 1 d G U . . .
H12D H 1.015974 0.665929 0.194948 0.208 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O11 2.218(4) . ?
Cd1 O13 2.235(4) . ?
Cd1 O57 2.306(4) . ?
Cd1 O8 2.329(4) . ?
Cd1 O58 2.356(4) . ?
Cd1 O7 2.371(4) . ?
Cd2 O5 2.210(4) . ?
Cd2 O12 2.244(4) . ?
Cd2 O3 2.317(4) . ?
Cd2 O2 2.326(4) . ?
Cd2 O4 2.356(4) . ?
Cd2 O1 2.374(4) . ?
C63 C40 1.348(9) . ?
C63 N1 1.367(8) . ?
C3 N4 1.327(7) . ?
C3 C2 1.374(8) . ?
N4 C5 1.355(7) . ?
N4 C7 1.490(7) . ?
C7 C8 1.489(8) . ?
C2 C1 1.377(8) . ?
C1 O12 1.282(7) . ?
C1 C6 1.436(9) . ?
C6 C5 1.335(9) . ?
C8 C9 1.398(8) . ?
C8 C11 1.425(8) . ?
C9 C10 1.414(8) . ?
C9 C11 1.475(9) 3_665 ?
C12 C13 1.331(8) . ?
C12 C11 1.390(8) . ?
C14 C10 1.343(9) 3_665 ?
C14 C13 1.368(10) . ?
C17 O5 1.274(7) . ?
C17 C18 1.355(9) . ?
C17 C16 1.403(8) . ?
N3 C19 1.307(8) . ?
N3 C15 1.334(7) . ?
N3 C52 1.488(7) . ?
C19 C18 1.347(10) . ?
C16 C15 1.366(8) . ?
S2 O19 1.389(6) 4_565 ?
S2 O19 1.389(6) . ?
S2 O18 1.465(10) . ?
S2 C25 1.784(8) . ?
C22 C23 1.385(7) 4_565 ?
C22 C23 1.385(7) . ?
C21 O4 1.225(7) . ?
C21 O3 1.228(6) . ?
C21 C23 1.484(8) . ?
C23 C24 1.398(8) . ?
C25 C24 1.381(7) 4_565 ?
C25 C24 1.381(7) . ?
C27 O11 1.277(7) . ?
C27 C59 1.371(9) . ?
C27 C28 1.421(8) . ?
N2 C31 1.316(8) . ?
N2 C29 1.320(7) . ?
N2 C69 1.463(7) . ?
C31 C59 1.372(10) . ?
C28 C29 1.355(8) . ?
C33 C35 1.379(7) . ?
C33 C34 1.397(6) . ?
C33 C32 1.515(8) . ?
C32 O1 1.224(6) . ?
C32 O2 1.266(7) . ?
O8 C53 1.274(6) . ?
O7 C53 1.223(6) . ?
O58 C115 1.213(6) . ?
O57 C115 1.243(7) . ?
S4 O46 1.428(7) . ?
S4 O47 1.453(4) . ?
S4 O47 1.453(4) 4_575 ?
S4 C36 1.738(8) . ?
C36 C35 1.394(6) . ?
C36 C35 1.394(6) 4_575 ?
C43 C42 1.334(8) . ?
C43 N1 1.345(7) . ?
N1 C45 1.494(7) . ?
C40 C41 1.428(9) . ?
C42 C41 1.380(8) . ?
C41 O13 1.271(7) . ?
C47 C46 1.381(8) . ?
C47 C48 1.438(8) . ?
C47 C50 1.446(9) . ?
C46 C50 1.411(8) 3_566 ?
C46 C45 1.498(8) . ?
C51 C62 1.370(9) . ?
C51 C50 1.422(8) . ?
C49 C48 1.316(9) . ?
C49 C62 1.364(10) . ?
C52 C61 1.532(8) . ?
S1 O15 1.444(4) . ?
S1 O15 1.444(4) 4_565 ?
S1 O16 1.460(7) . ?
S1 C57 1.744(8) . ?
C57 C56 1.389(6) . ?
C57 C56 1.389(6) 4_565 ?
C55 C56 1.374(7) . ?
C55 C54 1.409(6) . ?
C55 C53 1.511(8) . ?
C61 C60 1.371(9) . ?
C61 C65 1.393(9) . ?
C60 C66 1.412(10) . ?
C60 C60 1.458(13) 4_565 ?
C64 C78 1.343(10) . ?
C64 C65 1.444(10) . ?
C65 C65 1.482(12) 4_565 ?
C66 C67 1.404(12) . ?
C67 C67 1.412(19) 4_565 ?
C70 C71 1.368(9) . ?
C70 C68 1.394(9) . ?
C70 C69 1.540(8) . ?
C71 C105 1.425(10) . ?
C71 C71 1.454(12) 4_575 ?
C68 C80 1.412(10) . ?
C68 C68 1.517(12) 4_575 ?
C78 C78 1.410(17) 4_565 ?
C80 C81 1.325(10) . ?
C81 C81 1.440(16) 4_575 ?
S5 O55 1.402(6) . ?
S5 O55 1.402(6) 4_575 ?
S5 O56 1.431(10) . ?
S5 C109 1.770(8) . ?
C105 C106 1.363(11) . ?
C106 C106 1.440(18) 4_575 ?
C109 C113 1.364(7) 4_575 ?
C109 C113 1.364(7) . ?
C113 C112 1.385(8) . ?
C112 C111 1.399(7) . ?
C112 C115 1.508(8) . ?

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
O11 Cd1 O13 104.97(17) . . ?
O11 Cd1 O57 112.07(18) . . ?
O13 Cd1 O57 128.82(16) . . ?
O11 Cd1 O8 80.61(17) . . ?
O13 Cd1 O8 103.54(16) . . ?
O57 Cd1 O8 116.06(16) . . ?
O11 Cd1 O58 100.95(18) . . ?
O13 Cd1 O58 85.21(17) . . ?
O57 Cd1 O58 54.59(15) . . ?
O8 Cd1 O58 170.49(17) . . ?
O11 Cd1 O7 135.69(16) . . ?
O13 Cd1 O7 84.44(15) . . ?
O57 Cd1 O7 92.31(14) . . ?
O8 Cd1 O7 55.21(14) . . ?
O58 Cd1 O7 123.15(15) . . ?
O5 Cd2 O12 104.65(17) . . ?
O5 Cd2 O3 112.15(18) . . ?
O12 Cd2 O3 128.43(16) . . ?
O5 Cd2 O2 81.29(16) . . ?
O12 Cd2 O2 103.03(16) . . ?
O3 Cd2 O2 116.90(16) . . ?
O5 Cd2 O4 100.42(17) . . ?
O12 Cd2 O4 84.89(16) . . ?
O3 Cd2 O4 54.49(15) . . ?
O2 Cd2 O4 171.28(17) . . ?
O5 Cd2 O1 136.16(16) . . ?
O12 Cd2 O1 84.12(15) . . ?
O3 Cd2 O1 92.80(14) . . ?
O2 Cd2 O1 55.01(14) . . ?
O4 Cd2 O1 123.29(15) . . ?
C40 C63 N1 122.0(6) . . ?
N4 C3 C2 121.2(6) . . ?
C3 N4 C5 119.7(5) . . ?
C3 N4 C7 120.0(5) . . ?
C5 N4 C7 120.3(5) . . ?
C8 C7 N4 111.9(5) . . ?
C3 C2 C1 121.7(6) . . ?
O12 C1 C2 124.8(6) . . ?
O12 C1 C6 120.7(6) . . ?
C2 C1 C6 114.5(6) . . ?
C5 C6 C1 121.6(7) . . ?
C9 C8 C11 122.6(6) . . ?
C9 C8 C7 118.3(6) . . ?
C11 C8 C7 119.1(6) . . ?
C8 C9 C10 124.7(7) . . ?
C8 C9 C11 120.0(5) . 3_665 ?
C10 C9 C11 115.2(6) . 3_665 ?
C13 C12 C11 122.3(7) . . ?
C10 C14 C13 121.7(7) 3_665 . ?
C6 C5 N4 121.0(6) . . ?
C12 C11 C8 124.1(7) . . ?
C12 C11 C9 118.5(6) . 3_665 ?
C8 C11 C9 117.4(6) . 3_665 ?
C12 C13 C14 120.1(6) . . ?
C14 C10 C9 122.0(7) 3_665 . ?
O5 C17 C18 125.4(6) . . ?
O5 C17 C16 122.2(6) . . ?
C18 C17 C16 112.0(6) . . ?
C19 N3 C15 119.1(6) . . ?
C19 N3 C52 117.8(5) . . ?
C15 N3 C52 123.2(5) . . ?
N3 C19 C18 120.8(7) . . ?
C15 C16 C17 122.2(6) . . ?
N3 C15 C16 120.5(7) . . ?
C19 C18 C17 124.9(7) . . ?
O19 S2 O19 117.7(8) 4_565 . ?
O19 S2 O18 108.3(4) 4_565 . ?
O19 S2 O18 108.3(4) . . ?
O19 S2 C25 108.0(3) 4_565 . ?
O19 S2 C25 108.0(3) . . ?
O18 S2 C25 106.0(5) . . ?
C23 C22 C23 122.6(8) 4_565 . ?
O4 C21 O3 121.4(6) . . ?
O4 C21 C23 118.9(5) . . ?
O3 C21 C23 119.5(6) . . ?
C22 C23 C24 117.8(6) . . ?
C22 C23 C21 120.6(6) . . ?
C24 C23 C21 121.6(6) . . ?
C24 C25 C24 119.5(8) 4_565 . ?
C24 C25 S2 120.2(4) 4_565 . ?
C24 C25 S2 120.2(4) . . ?
C25 C24 C23 121.1(6) . . ?
O11 C27 C59 123.1(7) . . ?
O11 C27 C28 122.3(6) . . ?
C59 C27 C28 114.2(6) . . ?
C31 N2 C29 117.8(6) . . ?
C31 N2 C69 118.5(6) . . ?
C29 N2 C69 123.6(5) . . ?
N2 C31 C59 121.7(7) . . ?
C29 C28 C27 119.4(6) . . ?
N2 C29 C28 124.2(6) . . ?
C35 C33 C34 119.0(5) . . ?
C35 C33 C32 120.6(5) . . ?
C34 C33 C32 120.4(5) . . ?
O1 C32 O2 121.4(6) . . ?
O1 C32 C33 120.3(6) . . ?
O2 C32 C33 118.2(6) . . ?
C32 O2 Cd2 92.3(4) . . ?
C53 O8 Cd1 92.0(4) . . ?
C21 O4 Cd2 91.2(4) . . ?
C53 O7 Cd1 91.3(4) . . ?
C115 O58 Cd1 91.4(4) . . ?
C32 O1 Cd2 91.1(4) . . ?
C27 O11 Cd1 129.2(4) . . ?
C21 O3 Cd2 92.9(4) . . ?
C17 O5 Cd2 130.1(4) . . ?
C115 O57 Cd1 93.0(4) . . ?
O46 S4 O47 113.1(2) . . ?
O46 S4 O47 113.1(2) . 4_575 ?
O47 S4 O47 113.3(4) . 4_575 ?
O46 S4 C36 106.4(4) . . ?
O47 S4 C36 105.0(2) . . ?
O47 S4 C36 105.0(2) 4_575 . ?
C35 C36 C35 117.8(7) . 4_575 ?
C35 C36 S4 121.0(4) . . ?
C35 C36 S4 121.0(4) 4_575 . ?
C33 C35 C36 121.8(5) . . ?
C33 C34 C33 120.4(7) . 4_575 ?
C42 C43 N1 122.0(6) . . ?
C43 N1 C63 117.7(5) . . ?
C43 N1 C45 122.5(5) . . ?
C63 N1 C45 119.8(5) . . ?
C63 C40 C41 120.5(6) . . ?
C43 C42 C41 123.0(6) . . ?
O13 C41 C42 125.9(6) . . ?
O13 C41 C40 119.6(6) . . ?
C42 C41 C40 114.5(6) . . ?
C46 C47 C48 124.0(6) . . ?
C46 C47 C50 119.4(5) . . ?
C48 C47 C50 116.5(5) . . ?
C47 C46 C50 121.4(6) . 3_566 ?
C47 C46 C45 118.8(5) . . ?
C50 C46 C45 119.8(6) 3_566 . ?
N1 C45 C46 111.9(5) . . ?
C62 C51 C50 121.5(7) . . ?
C48 C49 C62 120.8(7) . . ?
C49 C48 C47 123.2(7) . . ?
C46 C50 C51 123.6(6) 3_566 . ?
C46 C50 C47 119.1(5) 3_566 . ?
C51 C50 C47 117.2(5) . . ?
N3 C52 C61 111.3(5) . . ?
C1 O12 Cd2 128.3(4) . . ?
O15 S1 O15 113.8(4) . 4_565 ?
O15 S1 O16 112.3(2) . . ?
O15 S1 O16 112.3(2) 4_565 . ?
O15 S1 C57 105.6(2) . . ?
O15 S1 C57 105.6(2) 4_565 . ?
O16 S1 C57 106.3(4) . . ?
C56 C57 C56 118.1(7) . 4_565 ?
C56 C57 S1 120.9(4) . . ?
C56 C57 S1 120.9(4) 4_565 . ?
C56 C55 C54 118.6(6) . . ?
C56 C55 C53 121.9(5) . . ?
C54 C55 C53 119.5(5) . . ?
C55 C56 C57 122.2(6) . . ?
O7 C53 O8 121.4(5) . . ?
O7 C53 C55 119.5(6) . . ?
O8 C53 C55 119.1(5) . . ?
C55 C54 C55 120.2(7) . 4_565 ?
C41 O13 Cd1 127.5(4) . . ?
C60 C61 C65 121.8(7) . . ?
C60 C61 C52 117.8(7) . . ?
C65 C61 C52 120.4(7) . . ?
C27 C59 C31 122.4(7) . . ?
C61 C60 C66 124.0(7) . . ?
C61 C60 C60 119.6(4) . 4_565 ?
C66 C60 C60 116.3(5) . 4_565 ?
C49 C62 C51 120.8(7) . . ?
C78 C64 C65 122.7(8) . . ?
C61 C65 C64 124.7(7) . . ?
C61 C65 C65 118.5(4) . 4_565 ?
C64 C65 C65 116.7(5) . 4_565 ?
C67 C66 C60 126.1(9) . . ?
C66 C67 C67 117.5(6) . 4_565 ?
C71 C70 C68 123.1(7) . . ?
C71 C70 C69 118.7(7) . . ?
C68 C70 C69 118.2(6) . . ?
C70 C71 C105 121.9(7) . . ?
C70 C71 C71 119.5(4) . 4_575 ?
C105 C71 C71 118.6(5) . 4_575 ?
C70 C68 C80 126.8(7) . . ?
C70 C68 C68 117.4(4) . 4_575 ?
C80 C68 C68 115.8(5) . 4_575 ?
N2 C69 C70 111.9(5) . . ?
C64 C78 C78 120.6(5) . 4_565 ?
C81 C80 C68 124.6(8) . . ?
C80 C81 C81 119.5(5) . 4_575 ?
O55 S5 O55 116.8(8) . 4_575 ?
O55 S5 O56 108.2(4) . . ?
O55 S5 O56 108.2(4) 4_575 . ?
O55 S5 C109 108.3(3) . . ?
O55 S5 C109 108.3(3) 4_575 . ?
O56 S5 C109 106.4(5) . . ?
C106 C105 C71 121.1(9) . . ?
C105 C106 C106 120.3(6) . 4_575 ?
C113 C109 C113 120.7(8) 4_575 . ?
C113 C109 S5 119.6(4) 4_575 . ?
C113 C109 S5 119.6(4) . . ?
C109 C113 C112 121.1(6) . . ?
C113 C112 C111 117.6(6) . . ?
C113 C112 C115 123.3(6) . . ?
C111 C112 C115 119.1(6) . . ?
C112 C111 C112 121.7(8) . 4_575 ?
O58 C115 O57 121.1(6) . . ?
O58 C115 C112 119.5(6) . . ?
O57 C115 C112 119.3(6) . . ?

_refine_diff_density_max         1.275
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_ups3403am_cdanopy5ssa_0m
_database_code_depnum_ccdc_archive 'CCDC 1976421'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-25 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         'C78 H77 Cd2 N8 O22 S2'
_chemical_formula_sum            'C78 H77 Cd2 N8 O22 S2'
_chemical_formula_weight         1767.42

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           1
_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'

_cell_length_a                   10.4780(3)
_cell_length_b                   10.9252(4)
_cell_length_c                   18.8828(6)
_cell_angle_alpha                74.7570(10)
_cell_angle_beta                 85.243(2)
_cell_angle_gamma                66.5790(10)
_cell_volume                     1913.15(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    15763
_cell_measurement_theta_min      2.8330
_cell_measurement_theta_max      28.282

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             1462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.692
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32457
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.118
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.888
_reflns_number_total             15763
_reflns_number_gt                12863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.672
_reflns_Friedel_fraction_max     0.668
_reflns_Friedel_fraction_full    0.780

_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        ?
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0445P)²+1.1563P] 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_abs_structure_details 
;
 Flack x determined using 4520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15763
_refine_ls_number_parameters     1021
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 1.20955(4) 0.00086(4) 0.39727(3) 0.0352(2) Uani 1 1 d . . . . .
Cd2 Cd 0.63084(4) 1.16345(4) 0.93718(3) 0.03462(19) Uani 1 1 d . . . . .
S1 S 1.6764(3) -0.7127(3) 0.43739(19) 0.0371(7) Uani 1 1 d . . . . .
N16 N 0.8446(12) 0.9424(10) 0.6824(6) 0.036(2) Uani 1 1 d . . . . .
N15 N 0.9957(13) 0.2181(12) 0.6577(6) 0.042(3) Uani 1 1 d . . . . .
C24 C 1.1482(13) 0.0635(13) 0.5575(6) 0.034(3) Uani 1 1 d . . . . .
C9 C 0.7996(13) 0.7000(14) 0.6342(8) 0.042(3) Uani 1 1 d . . . . .
C1 C 0.6888(12) 1.1094(13) 0.7730(8) 0.045(3) Uani 1 1 d . . . . .
C15 C 1.0320(14) 0.4678(12) 0.7029(6) 0.038(3) Uani 1 1 d . . . . .
C11 C 0.5653(17) 0.7918(17) 0.5827(8) 0.070(5) Uani 1 1 d . . . . .
H11 H 0.490641 0.865842 0.556198 0.084 Uiso 1 1 calc R U . . .
C3 C 0.8749(13) 0.8995(14) 0.7524(6) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.946504 0.814049 0.769804 0.048 Uiso 1 1 calc R U . . .
C25 C 1.1804(16) 0.0103(14) 0.6366(8) 0.046(3) Uani 1 1 d . . . . .
H25 H 1.249052 -0.076220 0.655728 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9646(13) 0.2627(11) 0.5818(8) 0.042(3) Uani 1 1 d . . . . .
H22 H 0.891097 0.345814 0.562770 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9169(12) 0.4433(13) 0.6853(7) 0.040(3) Uani 1 1 d . . . . .
C8 C 0.9224(14) 0.7124(11) 0.6480(7) 0.038(3) Uani 1 1 d . . . . .
C23 C 1.0449(14) 0.1812(14) 0.5344(7) 0.043(3) Uani 1 1 d . . . . .
H23 H 1.022802 0.213138 0.484386 0.052 Uiso 1 1 calc R U . . .
C2 C 0.8091(13) 0.9710(12) 0.7993(7) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.835765 0.937412 0.848759 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7473(15) 1.0674(12) 0.6526(6) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.734340 1.100506 0.601967 0.049 Uiso 1 1 calc R U . . .
C20 C 0.9205(13) 0.3026(13) 0.7073(7) 0.044(3) Uani 1 1 d . . . . .
H20 H 0.878306 0.270544 0.749328 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6705(15) 1.1419(13) 0.6971(8) 0.043(3) Uani 1 1 d . . . . .
H6 H 0.597480 1.223726 0.675744 0.051 Uiso 1 1 calc R U . . .
C7 C 0.9310(16) 0.8558(13) 0.6292(6) 0.048(3) Uani 1 1 d . . . . .
H7A H 0.896812 0.904554 0.579288 0.057 Uiso 1 1 calc R U . . .
H7B H 1.027418 0.843925 0.632060 0.057 Uiso 1 1 calc R U . . .
C26 C 1.1053(16) 0.0936(14) 0.6808(8) 0.053(4) Uani 1 1 d . . . . .
H26 H 1.130205 0.063628 0.730399 0.063 Uiso 1 1 calc R U . . .
C16 C 1.1519(17) 0.3515(16) 0.7369(8) 0.055(4) Uani 1 1 d . . . . .
H16 H 1.146372 0.265627 0.752649 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6764(16) 0.8125(14) 0.5992(9) 0.053(4) Uani 1 1 d . . . . .
H10 H 0.673471 0.901715 0.587589 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6655(16) 0.5584(18) 0.6352(10) 0.066(4) Uani 1 1 d . . . . .
H13 H 0.657199 0.473861 0.645740 0.079 Uiso 1 1 calc R U . . .
C19 C 1.1578(15) 0.6121(14) 0.7022(9) 0.055(4) Uani 1 1 d . . . . .
H19 H 1.160108 0.699291 0.691148 0.066 Uiso 1 1 calc R U . . .
C12 C 0.5596(18) 0.6665(19) 0.6037(12) 0.072(5) Uani 1 1 d . . . . .
H12 H 0.477982 0.657363 0.595468 0.087 Uiso 1 1 calc R U . . .
C17 C 1.2749(15) 0.3619(18) 0.7473(10) 0.068(5) Uani 1 1 d . . . . .
H17 H 1.355369 0.283631 0.762955 0.082 Uiso 1 1 calc R U . . .
C18 C 1.2754(15) 0.495(2) 0.7334(12) 0.081(6) Uani 1 1 d . . . . .
H18 H 1.354618 0.504707 0.744893 0.097 Uiso 1 1 calc R U . . .
C28 C 1.1542(12) -0.0400(12) 0.2373(6) 0.034(3) Uani 1 1 d . . . . .
N11 N 1.2179(13) 0.4167(11) 0.3235(7) 0.047(3) Uani 1 1 d . . . . .
C34 C 1.2449(17) 0.2856(15) 0.3371(9) 0.047(3) Uani 1 1 d . . . . .
H34 H 1.333534 0.228211 0.326784 0.057 Uiso 1 1 calc R U . . .
C33 C 1.0885(13) 0.5111(13) 0.3401(8) 0.047(3) Uani 1 1 d . . . . .
H33A H 1.102491 0.580425 0.357002 0.071 Uiso 1 1 calc R U . . .
H33B H 1.045317 0.463268 0.377682 0.071 Uiso 1 1 calc R U . . .
H33C H 1.029596 0.553764 0.296756 0.071 Uiso 1 1 calc R U . . .
C31 C 1.3250(19) 0.4677(19) 0.2894(9) 0.078(6) Uani 1 1 d . . . . .
H31A H 1.414787 0.393133 0.297442 0.118 Uiso 1 1 calc R U . . .
H31B H 1.324377 0.538448 0.310835 0.118 Uiso 1 1 calc R U . . .
H31C H 1.305509 0.504883 0.237563 0.118 Uiso 1 1 calc R U . . .
N17 N 0.8191(11) 1.2835(9) 1.1910(5) 0.030(2) Uani 1 1 d . . . . .
C36 C 0.9139(14) 1.4551(11) 1.1988(7) 0.032(3) Uani 1 1 d . . . . .
C49 C 1.0314(12) 1.4633(12) 1.1633(7) 0.032(2) Uani 1 1 d . . . . .
C37 C 0.8032(13) 1.5720(13) 1.2084(6) 0.032(3) Uani 1 1 d . . . . .
C44 C 1.0436(13) 1.5843(11) 1.1318(7) 0.030(2) Uani 1 1 d . . . . .
C56 C 0.9412(13) 1.8471(12) 1.0969(7) 0.032(3) Uani 1 1 d . . . . .
H56A H 0.848580 1.918519 1.085538 0.038 Uiso 1 1 calc R U . . .
H56B H 0.990867 1.842746 1.051364 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8075(13) 1.7127(11) 1.1698(7) 0.029(2) Uani 1 1 d . . . . .
C35 C 0.9002(14) 1.3164(13) 1.2356(8) 0.038(3) Uani 1 1 d . . . . .
H35A H 0.992307 1.243250 1.244371 0.046 Uiso 1 1 calc R U . . .
H35B H 0.856687 1.321155 1.282698 0.046 Uiso 1 1 calc R U . . .
C53 C 0.6796(12) 1.1969(11) 1.1009(7) 0.033(3) Uani 1 1 d . . . . .
C43 C 0.9306(13) 1.7137(12) 1.1304(6) 0.032(3) Uani 1 1 d . . . . .
C48 C 1.1488(12) 1.3369(12) 1.1595(6) 0.036(3) Uani 1 1 d . . . . .
H48 H 1.148926 1.251402 1.184818 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6890(13) 1.8318(11) 1.1787(8) 0.049(3) Uani 1 1 d . . . . .
H41 H 0.693658 1.917436 1.159537 0.058 Uiso 1 1 calc R U . . .
C40 C 0.5766(15) 1.8294(14) 1.2112(9) 0.048(3) Uani 1 1 d . . . . .
H40 H 0.500594 1.911114 1.211026 0.057 Uiso 1 1 calc R U . . .
C38 C 0.6817(15) 1.5789(14) 1.2449(8) 0.045(3) Uani 1 1 d . . . . .
H38 H 0.674757 1.496109 1.269455 0.054 Uiso 1 1 calc R U . . .
C47 C 1.2630(14) 1.3471(15) 1.1162(8) 0.051(4) Uani 1 1 d . . . . .
H47 H 1.334311 1.266554 1.109898 0.061 Uiso 1 1 calc R U . . .
C51 C 0.8471(16) 1.2987(16) 1.1156(6) 0.049(3) Uani 1 1 d . . . . .
H51 H 0.905752 1.343400 1.095177 0.059 Uiso 1 1 calc R U . . .
C45 C 1.1688(14) 1.5895(14) 1.0896(7) 0.039(3) Uani 1 1 d . . . . .
H45 H 1.175225 1.673704 1.067842 0.047 Uiso 1 1 calc R U . . .
C55 C 0.7213(16) 1.2282(15) 1.2109(8) 0.048(3) Uani 1 1 d . . . . .
H55 H 0.708218 1.205543 1.261231 0.058 Uiso 1 1 calc R U . . .
C46 C 1.2727(15) 1.4706(15) 1.0833(8) 0.046(3) Uani 1 1 d . . . . .
H46 H 1.350852 1.472609 1.056635 0.055 Uiso 1 1 calc R U . . .
C54 C 0.6450(15) 1.2021(15) 1.1732(8) 0.049(3) Uani 1 1 d . . . . .
H54 H 0.567066 1.186770 1.193482 0.058 Uiso 1 1 calc R U . . .
C39 C 0.5704(16) 1.6985(17) 1.2477(10) 0.056(4) Uani 1 1 d . . . . .
H39 H 0.491437 1.694945 1.272986 0.067 Uiso 1 1 calc R U . . .
C52 C 0.7919(15) 1.2505(15) 1.0711(8) 0.044(3) Uani 1 1 d . . . . .
H52 H 0.822536 1.250561 1.023455 0.052 Uiso 1 1 calc R U . . .
C63 C 0.3361(11) 1.8161(13) 0.8572(7) 0.042(3) Uani 1 1 d . . . . .
C64 C 0.4020(11) 1.6743(11) 0.8724(6) 0.029(2) Uani 1 1 d . . . . .
H64 H 0.354317 1.618619 0.894256 0.035 Uiso 1 1 calc R U . . .
C59 C 0.5426(13) 1.6159(13) 0.8543(7) 0.040(3) Uani 1 1 d . . . . .
C60 C 0.6125(13) 1.7115(10) 0.8144(7) 0.035(3) Uani 1 1 d . . . . .
C62 C 0.3942(15) 1.9030(13) 0.8208(7) 0.047(3) Uani 1 1 d . . . . .
H62 H 0.344516 1.997862 0.810023 0.057 Uiso 1 1 calc R U . . .
C61 C 0.5338(13) 1.8454(14) 0.7993(8) 0.049(3) Uani 1 1 d . . . . .
H61 H 0.573258 1.905768 0.772721 0.058 Uiso 1 1 calc R U . . .
O3 O 0.0857(10) 2.0151(9) 0.8549(5) 0.049(2) Uani 1 1 d . . . . .
O5 O 0.5639(9) 1.3958(9) 0.9114(5) 0.048(2) Uani 1 1 d . . . . .
O1 O 0.1862(10) 1.8714(10) 0.9728(5) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.7368(11) 1.6678(12) 0.7985(7) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.767635 1.583544 0.806608 0.093 Uiso 1 1 calc R U . . .
O2 O 0.1046(11) 1.7861(12) 0.8956(9) 0.098(5) Uani 1 1 d . . . . .
O6 O 0.7509(11) 1.4226(9) 0.8554(7) 0.064(3) Uani 1 1 d . . . . .
O7 O 0.6202(11) 1.1562(10) 1.0617(6) 0.042(2) Uani 1 1 d . . . . .
O8 O 0.6167(10) 1.1827(10) 0.8173(6) 0.045(2) Uani 1 1 d . . . . .
O13 O 1.2136(11) 0.0048(11) 0.2751(6) 0.045(2) Uani 1 1 d . . . . .
O11 O 1.2265(12) -0.0090(12) 0.5177(6) 0.056(3) Uani 1 1 d . . . . .
O14 O 1.2753(8) -0.2297(8) 0.4254(6) 0.056(3) Uani 1 1 d . . . . .
O12 O 1.1644(13) 0.2332(11) 0.3619(7) 0.059(3) Uani 1 1 d . . . . .
O15 O 0.9858(8) 0.0063(10) 0.4141(6) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.939187 0.068747 0.433393 0.085 Uiso 1 1 calc R U . . .
O10 O 0.6844(11) 0.9344(10) 0.9729(6) 0.048(2) Uani 1 1 d . . . . .
O9 O 0.3975(10) 1.2020(10) 0.9467(6) 0.050(3) Uani 1 1 d . . . . .
O16 O 1.0886(9) -0.2595(10) 0.4769(6) 0.056(3) Uani 1 1 d . . . . .
H16A H 1.066645 -0.323455 0.498820 0.084 Uiso 1 1 calc R U . . .
C68 C 1.5145(10) -0.6508(9) 0.4737(6) 0.025(2) Uani 1 1 d . . . . .
C65 C 1.2108(13) -0.3046(13) 0.4611(8) 0.038(3) Uani 1 1 d . . . . .
C67 C 1.4285(13) -0.5106(11) 0.4605(8) 0.039(3) Uani 1 1 d . . . . .
H67 H 1.465239 -0.447461 0.434785 0.046 Uiso 1 1 calc R U . . .
C71 C 1.2387(11) -0.5446(13) 0.5147(7) 0.043(3) Uani 1 1 d . . . . .
C66 C 1.2950(10) -0.4604(10) 0.4826(6) 0.030(2) Uani 1 1 d . . . . .
C69 C 1.4477(15) -0.7399(12) 0.5101(9) 0.048(4) Uani 1 1 d . . . . .
H69 H 1.497238 -0.834452 0.518000 0.058 Uiso 1 1 calc R U . . .
C70 C 1.3177(15) -0.6948(12) 0.5333(9) 0.049(3) Uani 1 1 d . . . . .
H70 H 1.278575 -0.755293 0.560058 0.059 Uiso 1 1 calc R U . . .
O17 O 1.0957(9) -0.5009(9) 0.5365(6) 0.044(2) Uani 1 1 d . . . . .
H17A H 1.063793 -0.555628 0.531569 0.066 Uiso 1 1 calc R U . . .
S2 S 0.1645(3) 1.8724(3) 0.89625(19) 0.0407(8) Uani 1 1 d . . . . .
C72 C 0.8026(14) 0.5589(13) 0.6562(7) 0.036(3) Uani 1 1 d . . . . .
C73 C 1.0405(13) 0.5961(14) 0.6886(7) 0.041(3) Uani 1 1 d . . . . .
C74 C 0.6226(11) 1.4683(10) 0.8751(7) 0.033(3) Uani 1 1 d . . . . .
N10 N 1.6679(11) -0.1869(13) 0.3986(8) 0.054(3) Uani 1 1 d . . . . .
C78 C 1.5385(14) -0.1495(12) 0.4031(8) 0.052(4) Uani 1 1 d . . . . .
H78 H 1.510015 -0.221321 0.423906 0.063 Uiso 1 1 calc R U . . .
C75 C 1.7636(17) -0.3169(14) 0.4211(13) 0.108(8) Uani 1 1 d . . . . .
H75A H 1.718083 -0.376848 0.445478 0.162 Uiso 1 1 calc R U . . .
H75B H 1.829263 -0.319095 0.454476 0.162 Uiso 1 1 calc R U . . .
H75C H 1.811502 -0.347196 0.379384 0.162 Uiso 1 1 calc R U . . .
O18 O 1.4364(10) -0.0296(10) 0.3842(6) 0.054(3) Uani 1 1 d . . . . .
O20 O 1.6460(11) -0.7125(12) 0.3660(6) 0.089(4) Uani 1 1 d . . . . .
O19 O 1.7441(10) -0.8499(10) 0.4829(5) 0.054(3) Uani 1 1 d . . . . .
O21 O 1.7419(9) -0.6120(10) 0.4410(6) 0.056(2) Uani 1 1 d . . . . .
O22 O 0.8551(9) 1.1515(7) 0.9210(5) 0.040(2) Uani 1 1 d . . . . .
C79 C 1.7134(16) -0.0617(17) 0.3881(11) 0.075(4) Uani 1 1 d . . . . .
H79A H 1.644044 0.020164 0.358916 0.113 Uiso 1 1 calc R U . . .
H79B H 1.800779 -0.081190 0.363743 0.113 Uiso 1 1 calc R U . . .
H79C H 1.722977 -0.047907 0.435205 0.113 Uiso 1 1 calc R U . . .
C113 C 0.3132(9) 1.3153(14) 0.9345(7) 0.042(3) Uani 1 1 d . . . . .
H113 H 0.339345 1.389533 0.927629 0.050 Uiso 1 1 calc R U . . .
C112 C 0.0739(15) 1.4844(17) 0.9166(10) 0.097(6) Uani 1 1 d . . . . .
H11A H 0.123137 1.544251 0.909103 0.146 Uiso 1 1 calc R U . . .
H11B H 0.015053 1.496244 0.958127 0.146 Uiso 1 1 calc R U . . .
H11C H 0.017916 1.506747 0.873643 0.146 Uiso 1 1 calc R U . . .
C111 C 0.1252(19) 1.249(2) 0.9560(13) 0.100(6) Uani 1 1 d . . . . .
H11D H 0.178543 1.165789 0.940785 0.150 Uiso 1 1 calc R U . . .
H11E H 0.030950 1.284295 0.938163 0.150 Uiso 1 1 calc R U . . .
H11F H 0.126583 1.228402 1.008686 0.150 Uiso 1 1 calc R U . . .
N12 N 0.1770(10) 1.3364(11) 0.9306(6) 0.041(2) Uani 1 1 d . . . . .
N13 N 0.6149(13) 0.7544(13) 1.0114(7) 0.052(3) Uani 1 1 d . . . . .
C116 C 0.7533(18) 0.6589(16) 0.9932(10) 0.078(5) Uani 1 1 d . . . . .
H11G H 0.808834 0.710333 0.971508 0.117 Uiso 1 1 calc R U . . .
H11H H 0.741261 0.612583 0.959068 0.117 Uiso 1 1 calc R U . . .
H11I H 0.799062 0.592099 1.037150 0.117 Uiso 1 1 calc R U . . .
C114 C 0.5953(18) 0.8859(15) 0.9994(9) 0.051(4) Uani 1 1 d . . . . .
H114 H 0.509795 0.946333 1.011523 0.061 Uiso 1 1 calc R U . . .
C117 C 0.5218(16) 0.6928(16) 1.0458(9) 0.071(5) Uani 1 1 d . . . . .
H11J H 0.570877 0.612054 1.083673 0.106 Uiso 1 1 calc R U . . .
H11K H 0.483871 0.667391 1.010087 0.106 Uiso 1 1 calc R U . . .
H11L H 0.447710 0.757218 1.067093 0.106 Uiso 1 1 calc R U . . .
C121 C 1.1744(14) -0.0190(13) 0.1593(8) 0.044(3) Uani 1 1 d . . . . .
H121 H 1.229690 0.028697 0.137583 0.053 Uiso 1 1 calc R U . . .
C122 C 0.9887(14) -0.1222(15) 0.2167(8) 0.044(3) Uani 1 1 d . . . . .
H122 H 0.913827 -0.144858 0.235450 0.053 Uiso 1 1 calc R U . . .
C123 C 1.0647(16) -0.0961(15) 0.2617(7) 0.047(3) Uani 1 1 d . . . . .
H123 H 1.052267 -0.119315 0.312086 0.057 Uiso 1 1 calc R U . . .
N14 N 1.0185(10) -0.1160(10) 0.1495(6) 0.035(2) Uani 1 1 d . . . . .
C125 C 1.1136(15) -0.0680(15) 0.1141(7) 0.040(3) Uani 1 1 d . . . . .
H125 H 1.136685 -0.067196 0.065353 0.048 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 O14 2.254(8) . ?
Cd1 O18 2.267(10) . ?
Cd1 O11 2.267(10) . ?
Cd1 O13 2.293(11) . ?
Cd1 O12 2.306(10) . ?
Cd1 O15 2.319(8) . ?
Cd2 O8 2.230(11) . ?
Cd2 O10 2.256(10) . ?
Cd2 O5 2.272(9) . ?
Cd2 O22 2.300(9) . ?
Cd2 O9 2.310(9) . ?
Cd2 O7 2.327(10) . ?
S1 O20 1.411(12) . ?
S1 O19 1.438(10) . ?
S1 O21 1.528(10) . ?
S1 C68 1.716(11) . ?
N16 C3 1.301(16) . ?
N16 C5 1.343(16) . ?
N16 C7 1.547(16) . ?
N15 C26 1.374(18) . ?
N15 C22 1.409(17) . ?
N15 C20 1.450(17) . ?
C24 O11 1.249(15) . ?
C24 C23 1.301(17) . ?
C24 C25 1.466(19) . ?
C9 C8 1.398(19) . ?
C9 C10 1.438(18) . ?
C9 C72 1.475(18) . ?
C1 O8 1.294(17) . ?
C1 C6 1.39(2) . ?
C1 C2 1.522(17) . ?
C15 C73 1.394(19) . ?
C15 C14 1.416(18) . ?
C15 C16 1.429(19) . ?
C11 C12 1.35(3) . ?
C11 C10 1.35(2) . ?
C3 C2 1.306(17) . ?
C25 C26 1.37(2) . ?
C22 C23 1.415(18) . ?
C14 C72 1.368(18) . ?
C14 C20 1.470(18) . ?
C8 C73 1.459(17) . ?
C8 C7 1.551(16) . ?
C5 C6 1.319(19) . ?
C16 C17 1.37(2) . ?
C13 C12 1.29(2) . ?
C13 C72 1.525(19) . ?
C19 C73 1.36(2) . ?
C19 C18 1.407(19) . ?
C17 C18 1.41(3) . ?
C28 O13 1.278(16) . ?
C28 C123 1.305(17) . ?
C28 C121 1.441(18) . ?
N11 C34 1.301(18) . ?
N11 C33 1.410(17) . ?
N11 C31 1.47(2) . ?
C34 O12 1.199(19) . ?
N17 C55 1.366(17) . ?
N17 C51 1.409(15) . ?
N17 C35 1.443(15) . ?
C36 C49 1.376(18) . ?
C36 C37 1.385(18) . ?
C36 C35 1.550(17) . ?
C49 C44 1.351(17) . ?
C49 C48 1.454(16) . ?
C37 C38 1.381(18) . ?
C37 C42 1.535(17) . ?
C44 C43 1.434(17) . ?
C44 C45 1.490(18) . ?
C56 C43 1.472(17) . ?
C56 N14 1.552(15) 1_576 ?
C42 C41 1.435(15) . ?
C42 C43 1.437(18) . ?
C53 O7 1.265(15) . ?
C53 C54 1.394(19) . ?
C53 C52 1.519(17) . ?
C48 C47 1.417(17) . ?
C41 C40 1.287(19) . ?
C40 C39 1.44(2) . ?
C38 C39 1.37(2) . ?
C47 C46 1.37(2) . ?
C51 C52 1.369(18) . ?
C45 C46 1.350(19) . ?
C55 C54 1.269(19) . ?
C63 C62 1.338(18) . ?
C63 C64 1.381(16) . ?
C63 S2 1.815(11) . ?
C64 C59 1.407(16) . ?
C59 C74 1.451(16) . ?
C59 C60 1.516(16) . ?
C60 O4 1.237(15) . ?
C60 C61 1.328(17) . ?
C62 C61 1.417(18) . ?
O3 S2 1.471(9) . ?
O5 C74 1.228(15) . ?
O1 S2 1.479(10) . ?
O2 S2 1.326(11) . ?
O6 C74 1.295(15) . ?
O14 C65 1.287(15) . ?
O10 C114 1.26(2) . ?
O9 C113 1.175(15) . ?
O16 C65 1.218(15) . ?
C68 C67 1.400(14) . ?
C68 C69 1.421(16) . ?
C65 C66 1.531(16) . ?
C67 C66 1.358(17) . ?
C71 C66 1.280(17) . ?
C71 O17 1.441(14) . ?
C71 C70 1.472(17) . ?
C69 C70 1.33(2) . ?
N10 C78 1.253(17) . ?
N10 C75 1.351(18) . ?
N10 C79 1.580(17) . ?
C78 O18 1.300(15) . ?
C113 N12 1.358(13) . ?
C112 N12 1.512(18) . ?
C111 N12 1.25(2) . ?
N13 C114 1.327(19) . ?
N13 C117 1.419(19) . ?
N13 C116 1.488(19) . ?
C121 C125 1.423(17) . ?
C122 N14 1.272(16) . ?
C122 C123 1.363(18) . ?
N14 C125 1.355(16) . ?

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
O14 Cd1 O18 89.1(3) . . ?
O14 Cd1 O11 89.9(4) . . ?
O18 Cd1 O11 89.7(4) . . ?
O14 Cd1 O13 89.2(4) . . ?
O18 Cd1 O13 85.2(4) . . ?
O11 Cd1 O13 174.9(4) . . ?
O14 Cd1 O12 173.8(4) . . ?
O18 Cd1 O12 85.3(4) . . ?
O11 Cd1 O12 92.6(4) . . ?
O13 Cd1 O12 87.8(4) . . ?
O14 Cd1 O15 84.7(3) . . ?
O18 Cd1 O15 173.8(4) . . ?
O11 Cd1 O15 90.1(4) . . ?
O13 Cd1 O15 94.9(4) . . ?
O12 Cd1 O15 100.9(4) . . ?
O8 Cd2 O10 96.0(4) . . ?
O8 Cd2 O5 88.5(3) . . ?
O10 Cd2 O5 174.3(4) . . ?
O8 Cd2 O22 88.4(3) . . ?
O10 Cd2 O22 97.0(3) . . ?
O5 Cd2 O22 86.6(3) . . ?
O8 Cd2 O9 89.7(4) . . ?
O10 Cd2 O9 89.5(4) . . ?
O5 Cd2 O9 87.1(3) . . ?
O22 Cd2 O9 173.4(3) . . ?
O8 Cd2 O7 173.9(4) . . ?
O10 Cd2 O7 86.1(4) . . ?
O5 Cd2 O7 89.0(3) . . ?
O22 Cd2 O7 97.0(3) . . ?
O9 Cd2 O7 84.7(4) . . ?
O20 S1 O19 112.3(7) . . ?
O20 S1 O21 115.1(7) . . ?
O19 S1 O21 115.0(6) . . ?
O20 S1 C68 102.9(6) . . ?
O19 S1 C68 104.6(5) . . ?
O21 S1 C68 105.3(5) . . ?
C3 N16 C5 122.1(10) . . ?
C3 N16 C7 120.4(10) . . ?
C5 N16 C7 117.3(10) . . ?
C26 N15 C22 115.8(11) . . ?
C26 N15 C20 122.6(12) . . ?
C22 N15 C20 121.6(11) . . ?
O11 C24 C23 125.5(12) . . ?
O11 C24 C25 115.8(12) . . ?
C23 C24 C25 118.7(11) . . ?
C8 C9 C10 124.8(13) . . ?
C8 C9 C72 115.6(11) . . ?
C10 C9 C72 119.6(12) . . ?
O8 C1 C6 126.9(12) . . ?
O8 C1 C2 122.7(13) . . ?
C6 C1 C2 110.4(12) . . ?
C73 C15 C14 125.7(12) . . ?
C73 C15 C16 116.4(14) . . ?
C14 C15 C16 117.9(12) . . ?
C12 C11 C10 121.5(14) . . ?
N16 C3 C2 122.9(13) . . ?
C26 C25 C24 117.1(13) . . ?
N15 C22 C23 120.1(11) . . ?
C72 C14 C15 115.3(11) . . ?
C72 C14 C20 124.8(11) . . ?
C15 C14 C20 119.4(11) . . ?
C9 C8 C73 122.2(11) . . ?
C9 C8 C7 120.5(11) . . ?
C73 C8 C7 116.8(12) . . ?
C24 C23 C22 123.0(12) . . ?
C3 C2 C1 119.9(12) . . ?
C6 C5 N16 118.3(11) . . ?
N15 C20 C14 113.9(10) . . ?
C5 C6 C1 126.1(13) . . ?
C8 C7 N16 111.3(10) . . ?
C25 C26 N15 125.2(14) . . ?
C17 C16 C15 122.3(16) . . ?
C11 C10 C9 121.7(14) . . ?
C12 C13 C72 125.1(15) . . ?
C73 C19 C18 118.9(15) . . ?
C13 C12 C11 121.4(16) . . ?
C16 C17 C18 117.9(15) . . ?
C19 C18 C17 120.9(15) . . ?
O13 C28 C123 125.8(11) . . ?
O13 C28 C121 120.0(11) . . ?
C123 C28 C121 114.0(11) . . ?
C34 N11 C33 121.6(13) . . ?
C34 N11 C31 119.1(14) . . ?
C33 N11 C31 119.2(12) . . ?
O12 C34 N11 125.1(15) . . ?
C55 N17 C51 111.4(11) . . ?
C55 N17 C35 130.0(10) . . ?
C51 N17 C35 118.5(11) . . ?
C49 C36 C37 121.3(11) . . ?
C49 C36 C35 123.0(11) . . ?
C37 C36 C35 115.5(12) . . ?
C44 C49 C36 123.0(11) . . ?
C44 C49 C48 117.9(12) . . ?
C36 C49 C48 119.1(11) . . ?
C38 C37 C36 127.6(12) . . ?
C38 C37 C42 114.4(11) . . ?
C36 C37 C42 117.8(11) . . ?
C49 C44 C43 121.4(12) . . ?
C49 C44 C45 121.5(11) . . ?
C43 C44 C45 116.8(11) . . ?
C43 C56 N14 111.0(10) . 1_576 ?
C41 C42 C43 126.0(11) . . ?
C41 C42 C37 116.4(12) . . ?
C43 C42 C37 117.6(10) . . ?
N17 C35 C36 112.2(10) . . ?
O7 C53 C54 123.7(12) . . ?
O7 C53 C52 122.1(12) . . ?
C54 C53 C52 114.1(11) . . ?
C44 C43 C42 118.4(11) . . ?
C44 C43 C56 122.6(12) . . ?
C42 C43 C56 118.7(11) . . ?
C47 C48 C49 118.3(11) . . ?
C40 C41 C42 125.2(13) . . ?
C41 C40 C39 119.0(13) . . ?
C39 C38 C37 125.1(13) . . ?
C46 C47 C48 122.8(12) . . ?
C52 C51 N17 122.9(13) . . ?
C46 C45 C44 119.2(13) . . ?
C54 C55 N17 131.7(13) . . ?
C45 C46 C47 120.0(14) . . ?
C55 C54 C53 119.1(13) . . ?
C38 C39 C40 119.6(14) . . ?
C51 C52 C53 118.9(12) . . ?
C62 C63 C64 124.1(10) . . ?
C62 C63 S2 123.3(10) . . ?
C64 C63 S2 112.5(9) . . ?
C63 C64 C59 118.7(11) . . ?
C64 C59 C74 121.8(11) . . ?
C64 C59 C60 118.4(11) . . ?
C74 C59 C60 119.7(11) . . ?
O4 C60 C61 121.7(11) . . ?
O4 C60 C59 122.1(10) . . ?
C61 C60 C59 116.2(11) . . ?
C63 C62 C61 117.7(11) . . ?
C60 C61 C62 124.6(11) . . ?
C74 O5 Cd2 129.3(8) . . ?
C53 O7 Cd2 131.9(9) . . ?
C1 O8 Cd2 134.4(9) . . ?
C28 O13 Cd1 132.6(9) . . ?
C24 O11 Cd1 131.6(9) . . ?
C65 O14 Cd1 129.7(7) . . ?
C34 O12 Cd1 127.2(11) . . ?
C114 O10 Cd2 121.8(9) . . ?
C113 O9 Cd2 120.0(8) . . ?
C67 C68 C69 113.8(10) . . ?
C67 C68 S1 123.7(8) . . ?
C69 C68 S1 121.6(8) . . ?
O16 C65 O14 124.2(12) . . ?
O16 C65 C66 119.3(11) . . ?
O14 C65 C66 116.5(10) . . ?
C66 C67 C68 124.6(11) . . ?
C66 C71 O17 123.2(11) . . ?
C66 C71 C70 121.9(11) . . ?
O17 C71 C70 114.9(11) . . ?
C71 C66 C67 119.3(10) . . ?
C71 C66 C65 121.5(10) . . ?
C67 C66 C65 118.9(11) . . ?
C70 C69 C68 123.3(11) . . ?
C69 C70 C71 116.8(12) . . ?
O2 S2 O3 114.0(8) . . ?
O2 S2 O1 109.9(8) . . ?
O3 S2 O1 108.9(6) . . ?
O2 S2 C63 110.4(7) . . ?
O3 S2 C63 107.3(6) . . ?
O1 S2 C63 106.1(6) . . ?
C14 C72 C9 124.6(11) . . ?
C14 C72 C13 124.7(12) . . ?
C9 C72 C13 110.5(12) . . ?
C19 C73 C15 123.0(13) . . ?
C19 C73 C8 120.8(13) . . ?
C15 C73 C8 115.7(12) . . ?
O5 C74 O6 124.7(10) . . ?
O5 C74 C59 117.3(10) . . ?
O6 C74 C59 118.0(11) . . ?
C78 N10 C75 126.3(14) . . ?
C78 N10 C79 111.6(12) . . ?
C75 N10 C79 119.3(13) . . ?
N10 C78 O18 132.4(13) . . ?
C78 O18 Cd1 123.2(9) . . ?
O9 C113 N12 119.0(12) . . ?
C111 N12 C113 126.2(14) . . ?
C111 N12 C112 114.6(14) . . ?
C113 N12 C112 116.2(12) . . ?
C114 N13 C117 126.6(14) . . ?
C114 N13 C116 117.0(14) . . ?
C117 N13 C116 116.1(14) . . ?
O10 C114 N13 124.4(14) . . ?
C125 C121 C28 123.0(11) . . ?
N14 C122 C123 121.1(12) . . ?
C28 C123 C122 123.0(12) . . ?
C122 N14 C125 124.6(11) . . ?
C122 N14 C56 123.3(10) . 1_534 ?
C125 N14 C56 111.9(10) . 1_534 ?
N14 C125 C121 112.8(11) . . ?

_refine_diff_density_max         1.337
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.073

