# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_dmd20_s2180_fr140
_database_code_depnum_ccdc_archive 'CCDC 2155075'
loop_
_audit_author_name
_audit_author_address
'Eleanor R Kearns'
;University of Sydney
Australia
;
_audit_update_record             
;
2022-02-27 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-02-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H36 Cd2 N4 O10 S7.858'
_chemical_formula_sum            'C60 H36 Cd2 N4 O10 S8'
_chemical_formula_weight         1454.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4350(6)
_cell_length_b                   14.9179(10)
_cell_length_c                   15.3694(10)
_cell_angle_alpha                117.853(2)
_cell_angle_beta                 92.999(2)
_cell_angle_gamma                102.297(2)
_cell_volume                     1839.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8377
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1370 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.9174.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37928
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.522
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_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                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6492
_reflns_number_total             9013
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.252
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         9013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.062
_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)+(0.0545P)²+2.4684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C16(H16), C15(H15), C18(H18), C21(H21), C27(H27), C28(H28), C29(H29),
  C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.34543(3) 0.97582(2) 0.08461(2) 0.02459(9) Uani 1 1 d . . . . .
S1 S 0.74139(12) 0.42248(9) -0.07824(8) 0.0358(2) Uani 1 1 d . . . . .
O1 O 0.3454(3) 1.0369(2) 0.2693(2) 0.0349(7) Uani 1 1 d . . . . .
N1 N 0.4651(3) 0.8463(3) 0.0586(2) 0.0302(7) Uani 1 1 d . . . . .
C1 C 0.2975(4) 0.8903(3) 0.8601(3) 0.0238(8) Uani 1 1 d . . . . .
S2 S 0.75011(13) 0.60442(9) 0.11659(9) 0.0395(3) Uani 1 1 d . . . . .
O2 O 0.1713(3) 0.9066(2) 0.15005(18) 0.0301(6) Uani 1 1 d . . . . .
N2 N 1.2538(3) 0.1152(3) 0.1006(2) 0.0286(7) Uani 1 1 d . . . . .
C2 C 0.2156(4) 0.8716(3) 0.7650(3) 0.0231(8) Uani 1 1 d . . . . .
O3 O -0.0130(3) 0.8367(3) 0.5073(2) 0.0396(8) Uani 1 1 d . . . . .
C3 C 0.2880(5) 0.8601(4) 0.6852(3) 0.0374(10) Uani 1 1 d . . . . .
H3 H 0.388722 0.860055 0.690271 0.045 Uiso 1 1 calc R U . . .
O4 O 0.2225(3) 0.8887(2) 0.92563(18) 0.0296(6) Uani 1 1 d . . . . .
S4 S 0.94256(11) 0.33958(8) 0.03224(8) 0.0335(2) Uani 1 1 d . . . . .
C4 C 0.0672(4) 0.8702(3) 0.7549(3) 0.0257(8) Uani 1 1 d . . . . .
H4 H 0.015515 0.876390 0.807956 0.031 Uiso 1 1 calc R U . . .
O5 O 0.4343(3) 0.9044(2) 0.8704(2) 0.0368(7) Uani 1 1 d . . . . .
C5 C -0.0056(4) 0.8598(3) 0.6694(3) 0.0270(8) Uani 1 1 d . . . . .
H5 H -0.106608 0.859210 0.663603 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2157(5) 0.8487(4) 0.5991(3) 0.0408(11) Uani 1 1 d . . . . .
H6 H 0.265839 0.839864 0.544820 0.049 Uiso 1 1 calc R U . . .
C7 C 0.0695(4) 0.8503(3) 0.5921(3) 0.0301(9) Uani 1 1 d . . . . .
C8 C 0.0546(4) 0.8723(3) 0.4467(3) 0.0315(9) Uani 1 1 d . . . . .
C9 C 0.1669(5) 0.9627(4) 0.4818(3) 0.0390(11) Uani 1 1 d . . . . .
H9 H 0.205188 1.004445 0.551312 0.047 Uiso 1 1 calc R U . . .
C00D C 0.2320(4) 0.9619(3) 0.2406(3) 0.0252(8) Uani 1 1 d . . . . .
C10 C -0.0060(4) 0.8126(3) 0.3466(3) 0.0317(9) Uani 1 1 d . . . . .
H10 H -0.085131 0.750913 0.322766 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2241(5) 0.9927(4) 0.4152(3) 0.0356(10) Uani 1 1 d . . . . .
H11 H 0.302602 1.054758 0.439148 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0516(4) 0.8448(3) 0.2810(3) 0.0294(9) Uani 1 1 d . . . . .
H12 H 0.009566 0.805145 0.212007 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1671(4) 0.9322(3) 0.3138(3) 0.0247(8) Uani 1 1 d . . . . .
C17 C 0.6289(5) 0.7786(3) 0.1178(3) 0.0372(10) Uani 1 1 d . . . . .
H17 H 0.696470 0.788210 0.171518 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5595(5) 0.8554(3) 0.1315(3) 0.0331(9) Uani 1 1 d . . . . .
H16 H 0.579643 0.916961 0.195104 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4381(4) 0.7596(3) -0.0298(3) 0.0301(9) Uani 1 1 d . . . . .
H15 H 0.371036 0.752977 -0.082104 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5020(4) 0.6791(3) -0.0496(3) 0.0281(8) Uani 1 1 d . . . . .
H18 H 0.479299 0.618571 -0.114067 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6009(4) 0.6872(3) 0.0264(3) 0.0303(9) Uani 1 1 d . . . . .
C20 C 0.6646(4) 0.6026(3) 0.0116(3) 0.0339(9) Uani 1 1 d . . . . .
C21 C 0.6643(4) 0.5177(3) -0.0773(3) 0.0361(10) Uani 1 1 d . . . . .
H21 H 0.621905 0.510981 -0.138247 0.043 Uiso 1 1 calc R U . . .
C22 C 0.8094(4) 0.4901(3) 0.0492(3) 0.0296(9) Uani 1 1 d . . . . .
C23 C 0.8945(5) 0.4588(3) 0.0959(3) 0.0360(10) Uani 1 1 d . . . . .
C24 C 1.0582(6) 0.4462(4) 0.2270(4) 0.0531(13) Uani 1 1 d . . . A 1
C25 C 1.0543(5) 0.3599(4) 0.1406(3) 0.0374(10) Uani 1 1 d . . . . .
C26 C 1.1310(4) 0.2778(3) 0.1246(3) 0.0344(9) Uani 1 1 d . . . . .
C27 C 1.2311(4) 0.2897(4) 0.2012(3) 0.0362(10) Uani 1 1 d . . . . .
H27 H 1.258815 0.353538 0.263202 0.043 Uiso 1 1 calc R U . . .
C28 C 1.0983(4) 0.1832(3) 0.0341(3) 0.0314(9) Uani 1 1 d . . . . .
H28 H 1.032914 0.172770 -0.020923 0.038 Uiso 1 1 calc R U . . .
C29 C 1.2893(4) 0.2075(3) 0.1858(3) 0.0292(9) Uani 1 1 d . . . . .
H29 H 1.358534 0.216686 0.238406 0.035 Uiso 1 1 calc R U . . .
C30 C 1.1613(4) 0.1064(3) 0.0260(3) 0.0308(9) Uani 1 1 d . . . . .
H30 H 1.138532 0.042855 -0.036097 0.037 Uiso 1 1 calc R U . . .
S3A S 0.95607(19) 0.52909(12) 0.22656(10) 0.0593(6) Uani 0.929(5) 1 d . . . B 2
H24 H 1.134(7) 0.471(5) 0.294(5) 0.10(2) Uiso 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 O1 2.544(3) . ?
Cd1 N1 2.328(3) . ?
Cd1 O2 2.280(2) . ?
Cd1 N2 2.333(3) 1_465 ?
Cd1 O4 2.258(3) 1_554 ?
Cd1 O5 2.259(3) 2_676 ?
Cd1 C00D 2.753(3) . ?
S1 C21 1.723(4) . ?
S1 C22 1.735(4) . ?
O1 C00D 1.253(5) . ?
N1 C16 1.330(5) . ?
N1 C15 1.328(5) . ?
C1 C2 1.490(5) . ?
C1 O4 1.266(4) . ?
C1 O5 1.252(4) . ?
S2 C20 1.752(4) . ?
S2 C22 1.764(4) . ?
O2 C00D 1.260(4) . ?
N2 C29 1.340(5) . ?
N2 C30 1.341(5) . ?
C2 C3 1.394(5) . ?
C2 C4 1.395(5) . ?
O3 C7 1.387(4) . ?
O3 C8 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C6 1.374(6) . ?
S4 C23 1.758(4) . ?
S4 C25 1.785(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C7 1.381(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(6) . ?
C8 C9 1.373(6) . ?
C8 C10 1.378(5) . ?
C9 H9 0.9500 . ?
C9 C11 1.386(5) . ?
C00D C13 1.502(5) . ?
C10 H10 0.9500 . ?
C10 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C11 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.366(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.377(6) . ?
C17 C19 1.386(6) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C15 C18 1.374(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(5) . ?
C19 C20 1.441(6) . ?
C20 C21 1.361(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.339(6) . ?
C23 S3A 1.766(5) . ?
C24 C25 1.341(7) . ?
C24 H24 1.08(7) . ?
C25 C26 1.483(6) . ?
C26 C27 1.388(6) . ?
C26 C28 1.399(6) . ?
C27 H27 0.9500 . ?
C27 C29 1.375(6) . ?
C28 H28 0.9500 . ?
C28 C30 1.358(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 C00D 27.00(10) . . ?
N1 Cd1 O1 95.33(10) . . ?
N1 Cd1 N2 171.30(11) . 1_465 ?
N1 Cd1 C00D 91.77(11) . . ?
O2 Cd1 O1 53.88(9) . . ?
O2 Cd1 N1 90.73(11) . . ?
O2 Cd1 N2 97.97(11) . 1_465 ?
O2 Cd1 C00D 26.97(10) . . ?
N2 Cd1 O1 89.77(10) 1_465 . ?
N2 Cd1 C00D 95.95(11) 1_465 . ?
O4 Cd1 O1 149.69(9) 1_554 . ?
O4 Cd1 N1 93.42(11) 1_554 . ?
O4 Cd1 O2 97.11(9) 1_554 . ?
O4 Cd1 N2 85.62(11) 1_554 1_465 ?
O4 Cd1 O5 121.14(10) 1_554 2_676 ?
O4 Cd1 C00D 123.91(10) 1_554 . ?
O5 Cd1 O1 87.87(10) 2_676 . ?
O5 Cd1 N1 89.97(11) 2_676 . ?
O5 Cd1 O2 141.63(10) 2_676 . ?
O5 Cd1 N2 83.17(11) 2_676 1_465 ?
O5 Cd1 C00D 114.67(11) 2_676 . ?
C21 S1 C22 95.3(2) . . ?
C00D O1 Cd1 85.8(2) . . ?
C16 N1 Cd1 121.5(3) . . ?
C15 N1 Cd1 120.5(3) . . ?
C15 N1 C16 118.0(4) . . ?
O4 C1 C2 117.2(3) . . ?
O5 C1 C2 119.1(3) . . ?
O5 C1 O4 123.8(3) . . ?
C20 S2 C22 95.9(2) . . ?
C00D O2 Cd1 97.9(2) . . ?
C29 N2 Cd1 121.3(3) . 1_645 ?
C29 N2 C30 116.9(3) . . ?
C30 N2 Cd1 121.8(3) . 1_645 ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C4 118.2(3) . . ?
C4 C2 C1 121.3(3) . . ?
C7 O3 C8 120.0(3) . . ?
C2 C3 H3 119.5 . . ?
C6 C3 C2 121.0(4) . . ?
C6 C3 H3 119.5 . . ?
C1 O4 Cd1 116.0(2) . 1_556 ?
C23 S4 C25 93.9(2) . . ?
C2 C4 H4 119.4 . . ?
C5 C4 C2 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C1 O5 Cd1 145.1(3) . 2_676 ?
C4 C5 H5 120.3 . . ?
C4 C5 C7 119.3(4) . . ?
C7 C5 H5 120.3 . . ?
C3 C6 H6 120.2 . . ?
C3 C6 C7 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C7 O3 115.8(3) . . ?
C5 C7 C6 120.6(4) . . ?
C6 C7 O3 123.5(3) . . ?
C9 C8 O3 124.2(3) . . ?
C9 C8 C10 121.0(4) . . ?
C10 C8 O3 114.7(4) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C11 119.7(4) . . ?
C11 C9 H9 120.2 . . ?
O1 C00D Cd1 67.19(19) . . ?
O1 C00D O2 122.0(3) . . ?
O1 C00D C13 120.4(3) . . ?
O2 C00D Cd1 55.12(18) . . ?
O2 C00D C13 117.6(3) . . ?
C13 C00D Cd1 169.0(3) . . ?
C8 C10 H10 120.8 . . ?
C8 C10 C12 118.5(4) . . ?
C12 C10 H10 120.8 . . ?
C9 C11 H11 119.9 . . ?
C9 C11 C13 120.2(4) . . ?
C13 C11 H11 119.9 . . ?
C10 C12 H12 119.3 . . ?
C13 C12 C10 121.5(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C13 C00D 120.6(3) . . ?
C12 C13 C00D 120.3(3) . . ?
C12 C13 C11 119.1(3) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C19 120.5(4) . . ?
C19 C17 H17 119.8 . . ?
N1 C16 C17 122.2(4) . . ?
N1 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
N1 C15 H15 118.2 . . ?
N1 C15 C18 123.5(4) . . ?
C18 C15 H15 118.2 . . ?
C15 C18 H18 120.4 . . ?
C15 C18 C19 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C19 C18 116.6(4) . . ?
C17 C19 C20 121.7(4) . . ?
C18 C19 C20 121.5(4) . . ?
C19 C20 S2 118.7(3) . . ?
C21 C20 S2 114.7(3) . . ?
C21 C20 C19 126.7(4) . . ?
S1 C21 H21 120.3 . . ?
C20 C21 S1 119.3(3) . . ?
C20 C21 H21 120.3 . . ?
S1 C22 S2 114.1(2) . . ?
C23 C22 S1 124.8(3) . . ?
C23 C22 S2 121.0(3) . . ?
S4 C23 S3A 115.2(2) . . ?
C22 C23 S4 122.0(3) . . ?
C22 C23 S3A 122.7(3) . . ?
C25 C24 H24 122(4) . . ?
C24 C25 S4 116.9(4) . . ?
C24 C25 C26 127.4(4) . . ?
C26 C25 S4 115.7(3) . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 C28 117.8(4) . . ?
C28 C26 C25 121.2(4) . . ?
C26 C27 H27 120.6 . . ?
C29 C27 C26 118.8(4) . . ?
C29 C27 H27 120.6 . . ?
C26 C28 H28 120.4 . . ?
C30 C28 C26 119.1(4) . . ?
C30 C28 H28 120.4 . . ?
N2 C29 C27 123.6(4) . . ?
N2 C29 H29 118.2 . . ?
C27 C29 H29 118.2 . . ?
N2 C30 C28 123.8(4) . . ?
N2 C30 H30 118.1 . . ?
C28 C30 H30 118.1 . . ?

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
Cd1 O1 C00D O2 -6.2(4) . . . . ?
Cd1 O1 C00D C13 171.1(3) . . . . ?
Cd1 N1 C16 C17 178.7(3) . . . . ?
Cd1 N1 C15 C18 -178.4(3) . . . . ?
Cd1 O2 C00D O1 7.0(4) . . . . ?
Cd1 O2 C00D C13 -170.4(3) . . . . ?
Cd1 N2 C29 C27 -175.7(3) 1_645 . . . ?
Cd1 N2 C30 C28 175.8(3) 1_645 . . . ?
Cd1 C00D C13 C11 137.2(12) . . . . ?
Cd1 C00D C13 C12 -42.4(15) . . . . ?
S1 C22 C23 S4 -2.5(6) . . . . ?
S1 C22 C23 S3A -178.1(2) . . . . ?
O1 C00D C13 C11 5.6(6) . . . . ?
O1 C00D C13 C12 -174.1(4) . . . . ?
N1 C15 C18 C19 0.1(6) . . . . ?
C1 C2 C3 C6 -176.4(4) . . . . ?
C1 C2 C4 C5 175.7(4) . . . . ?
S2 C20 C21 S1 1.2(5) . . . . ?
S2 C22 C23 S4 174.6(2) . . . . ?
S2 C22 C23 S3A -1.1(6) . . . . ?
O2 C00D C13 C11 -177.0(4) . . . . ?
O2 C00D C13 C12 3.4(5) . . . . ?
C2 C1 O4 Cd1 -157.2(3) . . . 1_556 ?
C2 C1 O5 Cd1 85.1(5) . . . 2_676 ?
C2 C3 C6 C7 0.9(7) . . . . ?
C2 C4 C5 C7 0.3(6) . . . . ?
O3 C8 C9 C11 -178.3(4) . . . . ?
O3 C8 C10 C12 177.7(4) . . . . ?
C3 C2 C4 C5 -1.3(6) . . . . ?
C3 C6 C7 O3 -178.2(4) . . . . ?
C3 C6 C7 C5 -2.1(7) . . . . ?
O4 C1 C2 C3 -172.6(4) . . . . ?
O4 C1 C2 C4 10.4(6) . . . . ?
O4 C1 O5 Cd1 -96.3(5) . . . 2_676 ?
S4 C25 C26 C27 174.2(3) . . . . ?
S4 C25 C26 C28 -9.8(5) . . . . ?
C4 C2 C3 C6 0.7(7) . . . . ?
C4 C5 C7 O3 177.9(4) . . . . ?
C4 C5 C7 C6 1.5(7) . . . . ?
O5 C1 C2 C3 6.1(6) . . . . ?
O5 C1 C2 C4 -170.9(4) . . . . ?
O5 C1 O4 Cd1 24.2(5) . . . 1_556 ?
C7 O3 C8 C9 -36.2(6) . . . . ?
C7 O3 C8 C10 147.6(4) . . . . ?
C8 O3 C7 C5 151.1(4) . . . . ?
C8 O3 C7 C6 -32.6(6) . . . . ?
C8 C9 C11 C13 0.7(7) . . . . ?
C8 C10 C12 C13 1.2(6) . . . . ?
C9 C8 C10 C12 1.4(7) . . . . ?
C9 C11 C13 C00D -177.8(4) . . . . ?
C9 C11 C13 C12 1.8(7) . . . . ?
C10 C8 C9 C11 -2.3(7) . . . . ?
C10 C12 C13 C00D 176.8(4) . . . . ?
C10 C12 C13 C11 -2.8(6) . . . . ?
C17 C19 C20 S2 12.3(6) . . . . ?
C17 C19 C20 C21 -168.8(4) . . . . ?
C16 N1 C15 C18 0.2(6) . . . . ?
C16 C17 C19 C18 0.9(6) . . . . ?
C16 C17 C19 C20 -176.0(4) . . . . ?
C15 N1 C16 C17 0.1(6) . . . . ?
C15 C18 C19 C17 -0.6(6) . . . . ?
C15 C18 C19 C20 176.3(4) . . . . ?
C18 C19 C20 S2 -164.5(3) . . . . ?
C18 C19 C20 C21 14.4(7) . . . . ?
C19 C17 C16 N1 -0.7(7) . . . . ?
C19 C20 C21 S1 -177.7(3) . . . . ?
C20 S2 C22 S1 -7.8(3) . . . . ?
C20 S2 C22 C23 174.8(4) . . . . ?
C21 S1 C22 S2 8.2(3) . . . . ?
C21 S1 C22 C23 -174.5(4) . . . . ?
C22 S1 C21 C20 -5.8(4) . . . . ?
C22 S2 C20 C19 -177.0(3) . . . . ?
C22 S2 C20 C21 4.0(4) . . . . ?
C23 S4 C25 C24 3.6(4) . . . . ?
C23 S4 C25 C26 -177.3(3) . . . . ?
C24 C25 C26 C27 -6.8(7) . . . . ?
C24 C25 C26 C28 169.2(5) . . . . ?
C25 S4 C23 C22 178.0(4) . . . . ?
C25 S4 C23 S3A -6.0(3) . . . . ?
C25 C26 C27 C29 174.2(4) . . . . ?
C25 C26 C28 C30 -174.0(4) . . . . ?
C26 C27 C29 N2 -0.6(6) . . . . ?
C26 C28 C30 N2 0.4(6) . . . . ?
C27 C26 C28 C30 2.1(6) . . . . ?
C28 C26 C27 C29 -2.0(6) . . . . ?
C29 N2 C30 C28 -3.0(6) . . . . ?
C30 N2 C29 C27 3.1(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.409 -0.853 0.500 589.5 144.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_dmd21_s2313_sn829_a
_database_code_depnum_ccdc_archive 'CCDC 2156708'
loop_
_audit_author_name
_audit_author_address
'Eleanor R Kearns'
;University of Sydney
Australia
;
_audit_update_record             
;
2022-03-06 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_dmd21_s2313_sn829_a 
;
PROBLEM: Check Calcd Positive Resid. Density on       Cd1       2.36 eA-3
RESPONSE: No evidence of an unresolved twin. Cd ion makes sense according to conditions used to synthesize the crystal
;
# Added during the CSD deposition process: Sunday 06 March 2022 10:57 PM
# end Validation Reply Form

_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Cd N2 O4 S4'
_chemical_formula_sum            'C42 H26 Cd N2 O4 S4'
_chemical_formula_weight         863.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H32 O8 N4 S8 Cd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   27.8022(14)
_cell_length_b                   15.8758(5)
_cell_length_c                   29.3186(14)
_cell_angle_alpha                90
_cell_angle_beta                 115.368(6)
_cell_angle_gamma                90
_cell_volume                     11692.9(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8378
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.5040
_cell_measurement_theta_min      4.1220
_cell_oxdiff_angle_alpha         90.029(3)
_cell_oxdiff_angle_beta          115.431(4)
_cell_oxdiff_angle_gamma         89.822(3)
_cell_oxdiff_length_a            27.8248(13)
_cell_oxdiff_length_b            15.8676(5)
_cell_oxdiff_length_c            29.3254(11)
_cell_oxdiff_measurement_reflns_used 8378
_cell_oxdiff_volume              11692.8(8)
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.500
_exptl_absorpt_coefficient_mu    4.566
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -10 -1 0.0220
0 10 3 0.0642
-15 2 15 0.0517
14 -4 -15 0.0522
0 0 -17 0.0185
0 0 17 0.0125

_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0776 -10.1833 -0.7924 0.8902 -0.2141 0.4021
-0.3190 10.1534 3.0264 -0.9385 0.2247 -0.2620
-15.4066 2.3303 15.0393 -0.5423 0.1235 0.8311
14.4945 -3.8073 -14.5828 0.6584 -0.1517 -0.7373
-0.1711 -0.1206 -17.1118 0.0725 -0.9250 -0.3731
0.1711 0.1206 17.1118 -0.0725 0.9250 0.3731

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28889
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.703
_diffrn_reflns_theta_min         3.519
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5861
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  43.00   1.00   35.00    --  -39.57  19.00 -60.00   48
  2  ω    -21.00  38.00   1.00   35.00    --  -39.57  38.00 150.00   59
  3  ω     28.00  98.00   1.00   35.00    --   39.57-126.00 -30.00   70
  4  ω    -21.00  74.00   1.00   35.00    --   39.57 -77.00   0.00   95
  5  ω     28.00  98.00   1.00   35.00    --   39.57-126.00 120.00   70
  6  ω     27.00  57.00   1.00  140.00    --  106.69 -30.00-120.00   30
  7  ω     30.00  72.00   1.00  140.00    --  106.69 -45.00 -60.00   42
  8  ω     30.00  72.00   1.00  140.00    --  106.69 -45.00   0.00   42
  9  ω     27.00  57.00   1.00  140.00    --  106.69 -30.00 120.00   30
 10  ω     30.00  72.00   1.00  140.00    --  106.69 -45.00 -90.00   42
 11  ω     77.00 178.00   1.00  140.00    --  106.69  45.00 -90.00  101
 12  ω     25.00 126.00   1.00  140.00    --  106.69 -77.00 120.00  101
 13  ω    104.00 178.00   1.00  140.00    --  106.69  96.00-130.00   74
 14  ω     30.00  72.00   1.00  140.00    --  106.69 -45.00-180.00   42
 15  ω     22.00 106.00   1.00  140.00    --  106.69 -95.00  30.00   84
 16  ω     30.00  72.00   1.00  140.00    --  106.69 -45.00 150.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0177878000
_diffrn_orient_matrix_UB_12      -0.0907532000
_diffrn_orient_matrix_UB_13      -0.0037726000
_diffrn_orient_matrix_UB_21      0.0454052000
_diffrn_orient_matrix_UB_22      0.0075948000
_diffrn_orient_matrix_UB_23      0.0535467000
_diffrn_orient_matrix_UB_31      -0.0371561000
_diffrn_orient_matrix_UB_32      -0.0336521000
_diffrn_orient_matrix_UB_33      0.0224116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6293
_reflns_number_total             11333
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.331
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         11333
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1542P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.2826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C32 \\sim C37 \\sim C36: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C3) = Uanis(C6) = Uanis(C7) = Uanis(C5) = Uanis(C4) = Uanis(C2)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25),
  C27(H27), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39),
 C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.83091(10) 0.35144(15) 0.46625(10) 0.0588(6) Uani 1 1 d . . . A 1
O1 O 0.2805(3) 0.4251(4) 0.5344(2) 0.0521(15) Uani 1 1 d . . . A 1
O2 O 0.2593(3) 0.2967(4) 0.54837(19) 0.0492(15) Uani 1 1 d . . . A 1
N2 N 0.3388(3) 0.3328(4) 0.4743(3) 0.0449(16) Uani 1 1 d . . . A 1
C2 C 0.2403(6) 0.5463(6) 0.8251(4) 0.0757(15) Uani 1 1 d . . . A 1
S3 S 0.66490(10) 0.30309(15) 0.43678(10) 0.0591(6) Uani 1 1 d . . . A 1
O3 O 0.2178(3) 0.6513(3) 0.8705(2) 0.0513(15) Uani 1 1 d . . . A 1
C3 C 0.2609(5) 0.4673(6) 0.8244(4) 0.0757(15) Uani 1 1 d . . . A 1
H3 H 0.270602 0.432003 0.853158 0.091 Uiso 1 1 calc R U . A 1
Cd1 Cd 0.25175(2) 0.34782(3) 0.46126(2) 0.0412(2) Uani 1 1 d . . . A 1
S4 S 0.75430(10) 0.39124(14) 0.51768(10) 0.0580(6) Uani 1 1 d . . . A 1
O4 O 0.2552(3) 0.5354(4) 0.9107(2) 0.0602(18) Uani 1 1 d . . . A 1
C4 C 0.2279(5) 0.5974(6) 0.7835(4) 0.0757(15) Uani 1 1 d . . . A 1
H4 H 0.215934 0.653382 0.783792 0.091 Uiso 1 1 calc R U . A 1
C5 C 0.2327(5) 0.5670(6) 0.7410(4) 0.0757(15) Uani 1 1 d . . . A 1
H5 H 0.221043 0.601171 0.711596 0.091 Uiso 1 1 calc R U . A 1
C6 C 0.2677(5) 0.4385(6) 0.7837(3) 0.0757(15) Uani 1 1 d . . . A 1
H6 H 0.281803 0.383794 0.784433 0.091 Uiso 1 1 calc R U . A 1
C7 C 0.2538(6) 0.4894(6) 0.7405(4) 0.0757(15) Uani 1 1 d . . . A 1
C8 C 0.2598(5) 0.4590(6) 0.6955(3) 0.069(3) Uani 1 1 d . . . A 1
C9 C 0.2587(5) 0.3736(6) 0.6847(4) 0.072(3) Uani 1 1 d . . . A 1
H9 H 0.254604 0.333953 0.707016 0.086 Uiso 1 1 calc R U . A 1
C10 C 0.2633(5) 0.3451(5) 0.6423(3) 0.065(3) Uani 1 1 d . . . A 1
H10 H 0.261339 0.286535 0.635213 0.078 Uiso 1 1 calc R U . A 1
C11 C 0.2698(5) 0.5153(5) 0.6636(3) 0.064(3) Uani 1 1 d . . . A 1
H11 H 0.273918 0.573596 0.671578 0.077 Uiso 1 1 calc R U . A 1
C12 C 0.2736(5) 0.4875(6) 0.6219(4) 0.066(3) Uani 1 1 d . . . A 1
H12 H 0.278340 0.527032 0.599908 0.079 Uiso 1 1 calc R U . A 1
C13 C 0.2706(4) 0.4018(5) 0.6102(3) 0.047(2) Uani 1 1 d . . . A 1
C14 C 0.2699(4) 0.3720(5) 0.5604(3) 0.048(2) Uani 1 1 d . . . A 1
C15 C 0.3746(5) 0.3923(6) 0.5003(4) 0.068(3) Uani 1 1 d . . . A 1
H15 H 0.364651 0.432707 0.518605 0.082 Uiso 1 1 calc R U . A 1
C16 C 0.3557(4) 0.2754(5) 0.4498(4) 0.052(2) Uani 1 1 d . . . A 1
H16 H 0.331839 0.231652 0.431839 0.062 Uiso 1 1 calc R U . A 1
C17 C 0.4037(4) 0.2762(5) 0.4493(4) 0.053(2) Uani 1 1 d . . . A 1
H17 H 0.412683 0.235014 0.430790 0.064 Uiso 1 1 calc R U . A 1
C18 C 0.4243(4) 0.3981(6) 0.5020(4) 0.067(3) Uani 1 1 d . . . A 1
H18 H 0.447762 0.442059 0.520397 0.081 Uiso 1 1 calc R U . A 1
C19 C 0.4401(4) 0.3383(6) 0.4764(3) 0.054(2) Uani 1 1 d . . . A 1
C20 C 0.4943(4) 0.3445(6) 0.4774(4) 0.058(2) Uani 1 1 d . . . A 1
C21 C 0.5393(5) 0.3723(7) 0.5202(4) 0.070(3) Uani 1 1 d . . . A 1
H21 H 0.534652 0.388394 0.549287 0.084 Uiso 1 1 calc R U . A 1
C22 C 0.5891(4) 0.3772(7) 0.5222(4) 0.068(3) Uani 1 1 d . . . A 1
H22 H 0.617869 0.397473 0.551802 0.082 Uiso 1 1 calc R U . A 1
C23 C 0.5980(4) 0.3526(6) 0.4810(4) 0.060(2) Uani 1 1 d . . . A 1
C24 C 0.5553(4) 0.3220(6) 0.4397(4) 0.063(3) Uani 1 1 d . . . A 1
H24 H 0.561230 0.302041 0.411997 0.076 Uiso 1 1 calc R U . A 1
C25 C 0.5037(4) 0.3186(6) 0.4362(4) 0.060(2) Uani 1 1 d . . . A 1
H25 H 0.475162 0.298969 0.406134 0.072 Uiso 1 1 calc R U . A 1
C26 C 0.6519(4) 0.3574(6) 0.4824(4) 0.056(2) Uani 1 1 d . . . A 1
C27 C 0.6930(5) 0.3963(6) 0.5181(4) 0.064(3) Uani 1 1 d . . . A 1
H27 H 0.688445 0.426800 0.543844 0.076 Uiso 1 1 calc R U . A 1
C28 C 0.7315(4) 0.3331(6) 0.4608(4) 0.055(2) Uani 1 1 d . . . A 1
C29 C 0.7641(5) 0.3148(7) 0.4392(5) 0.069(3) Uani 1 1 d . . . A 1
C30 C 0.8451(5) 0.3109(7) 0.4170(4) 0.065(3) Uani 1 1 d . . . A 1
C31 C 0.8068(4) 0.2702(6) 0.3804(4) 0.059(2) Uani 1 1 d . . . A 1
H31 H 0.812201 0.247472 0.353053 0.071 Uiso 1 1 calc R U . A 1
C32 C 0.8988(4) 0.3256(7) 0.4226(4) 0.064(3) Uani 1 1 d . U . A 1
C33 C 0.9394(5) 0.3528(7) 0.4670(4) 0.070(3) Uani 1 1 d . . . A 1
H33 H 0.931770 0.364683 0.495011 0.084 Uiso 1 1 calc R U . A 1
C34 C 0.9909(5) 0.3636(7) 0.4722(4) 0.070(3) Uani 1 1 d . . . A 1
H34 H 1.017643 0.383443 0.503261 0.084 Uiso 1 1 calc R U . A 1
C35 C 1.0043(4) 0.3454(7) 0.4316(4) 0.059(2) Uani 1 1 d . . . A 1
C36 C 0.9637(4) 0.3205(8) 0.3872(4) 0.072(3) Uani 1 1 d . U . A 1
H36 H 0.970986 0.311037 0.358802 0.087 Uiso 1 1 calc R U . A 1
C37 C 0.9134(5) 0.3088(9) 0.3822(4) 0.083(3) Uani 1 1 d . U . A 1
H37 H 0.887052 0.288937 0.350899 0.100 Uiso 1 1 calc R U . A 1
C38 C 1.0597(4) 0.3547(7) 0.4380(4) 0.063(3) Uani 1 1 d . . . A 1
C39 C 1.0794(4) 0.2959(7) 0.4128(3) 0.061(2) Uani 1 1 d . . . A 1
H39 H 1.056498 0.253805 0.391519 0.073 Uiso 1 1 calc R U . A 1
C40 C 1.1309(4) 0.3004(7) 0.4193(3) 0.059(2) Uani 1 1 d . . . A 1
H40 H 1.142504 0.261083 0.401689 0.071 Uiso 1 1 calc R U . A 1
C41 C 1.0956(4) 0.4127(6) 0.4695(4) 0.058(2) Uani 1 1 d . . . A 1
H41 H 1.085272 0.451375 0.488352 0.070 Uiso 1 1 calc R U . A 1
C42 C 1.1464(4) 0.4138(6) 0.4730(4) 0.059(2) Uani 1 1 d . . . A 1
H42 H 1.169779 0.456426 0.493394 0.070 Uiso 1 1 calc R U . A 1
C1 C 0.2370(4) 0.5787(5) 0.8713(3) 0.048(2) Uani 1 1 d . . . A 1
N1 N 1.1664(3) 0.3573(4) 0.4491(2) 0.0463(16) Uani 1 1 d . . . A 1
S2 S 0.74535(11) 0.25869(16) 0.38322(10) 0.0615(6) Uani 1 1 d . . . A 1


_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
S1 C29 1.775(12) . ?
S1 C30 1.772(10) . ?
O1 Cd1 2.296(5) . ?
O1 C14 1.255(10) . ?
O2 Cd1 2.315(6) 7_556 ?
O2 Cd1 2.602(5) . ?
O2 C14 1.246(10) . ?
N2 Cd1 2.294(7) . ?
N2 C15 1.347(12) . ?
N2 C16 1.363(10) . ?
C2 C3 1.381(14) . ?
C2 C4 1.380(13) . ?
C2 C1 1.488(10) . ?
S3 C26 1.754(10) . ?
S3 C28 1.742(10) . ?
O3 Cd1 2.413(5) 6_566 ?
O3 C1 1.267(10) . ?
C3 H3 0.9500 . ?
C3 C6 1.366(11) . ?
Cd1 O4 2.402(5) 6_565 ?
Cd1 N1 2.248(7) 1_455 ?
S4 C27 1.711(10) . ?
S4 C28 1.768(10) . ?
O4 C1 1.248(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(11) . ?
C5 H5 0.9500 . ?
C5 C7 1.367(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.408(13) . ?
C7 C8 1.482(11) . ?
C8 C9 1.389(13) . ?
C8 C11 1.403(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(11) . ?
C10 H10 0.9500 . ?
C10 C13 1.378(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.345(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(12) . ?
C13 C14 1.527(9) . ?
C15 H15 0.9500 . ?
C15 C18 1.364(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.339(12) . ?
C17 H17 0.9500 . ?
C17 C19 1.392(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(12) . ?
C19 C20 1.498(13) . ?
C20 C21 1.411(15) . ?
C20 C25 1.402(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(13) . ?
C23 C24 1.369(15) . ?
C23 C26 1.484(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.326(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.342(13) . ?
C29 S2 1.740(12) . ?
C30 C31 1.313(15) . ?
C30 C32 1.451(14) . ?
C31 H31 0.9500 . ?
C31 S2 1.753(10) . ?
C32 C33 1.377(16) . ?
C32 C37 1.433(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.420(13) . ?
C35 C36 1.367(15) . ?
C35 C38 1.476(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.353(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.438(14) . ?
C38 C41 1.380(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.363(13) . ?
C40 H40 0.9500 . ?
C40 N1 1.347(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(13) . ?
C42 H42 0.9500 . ?
C42 N1 1.392(11) . ?

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
C30 S1 C29 94.2(5) . . ?
C14 O1 Cd1 97.5(5) . . ?
Cd1 O2 Cd1 103.81(18) 7_556 . ?
C14 O2 Cd1 83.6(4) . . ?
C14 O2 Cd1 171.2(6) . 7_556 ?
C15 N2 Cd1 119.5(6) . . ?
C15 N2 C16 115.4(8) . . ?
C16 N2 Cd1 124.1(6) . . ?
C3 C2 C1 121.0(8) . . ?
C4 C2 C3 118.0(8) . . ?
C4 C2 C1 120.8(8) . . ?
C28 S3 C26 95.0(5) . . ?
C1 O3 Cd1 91.2(5) . 6_566 ?
C2 C3 H3 119.0 . . ?
C6 C3 C2 122.0(9) . . ?
C6 C3 H3 119.0 . . ?
O1 Cd1 O2 128.19(19) . 7_556 ?
O1 Cd1 O2 53.20(18) . . ?
O1 Cd1 O3 147.36(19) . 6_565 ?
O1 Cd1 O4 94.24(19) . 6_565 ?
O2 Cd1 O2 76.19(18) 7_556 . ?
O2 Cd1 O3 84.39(18) 7_556 6_565 ?
O2 Cd1 O4 136.68(17) 7_556 6_565 ?
N2 Cd1 O1 88.8(2) . . ?
N2 Cd1 O2 99.7(2) . . ?
N2 Cd1 O2 89.6(2) . 7_556 ?
N2 Cd1 O3 94.0(2) . 6_565 ?
N2 Cd1 O4 82.2(2) . 6_565 ?
O3 Cd1 O2 156.0(2) 6_565 . ?
O4 Cd1 O2 147.10(18) 6_565 . ?
O4 Cd1 O3 54.17(19) 6_565 6_565 ?
N1 Cd1 O1 91.9(2) 1_455 . ?
N1 Cd1 O2 79.1(2) 1_455 . ?
N1 Cd1 O2 88.4(2) 1_455 7_556 ?
N1 Cd1 N2 177.9(2) 1_455 . ?
N1 Cd1 O3 86.4(2) 1_455 6_565 ?
N1 Cd1 O4 99.8(2) 1_455 6_565 ?
C27 S4 C28 94.3(5) . . ?
C1 O4 Cd1 92.2(4) . 6_566 ?
C2 C4 H4 119.9 . . ?
C2 C4 C5 120.2(9) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.1 . . ?
C7 C5 C4 121.8(9) . . ?
C7 C5 H5 119.1 . . ?
C3 C6 H6 119.8 . . ?
C3 C6 C7 120.4(9) . . ?
C7 C6 H6 119.8 . . ?
C5 C7 C6 117.5(8) . . ?
C5 C7 C8 121.0(8) . . ?
C6 C7 C8 121.5(9) . . ?
C9 C8 C7 121.4(8) . . ?
C9 C8 C11 117.5(7) . . ?
C11 C8 C7 121.0(8) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(8) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.1 . . ?
C13 C10 C9 119.9(8) . . ?
C13 C10 H10 120.1 . . ?
C8 C11 H11 119.7 . . ?
C12 C11 C8 120.7(8) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(8) . . ?
C13 C12 H12 119.2 . . ?
C10 C13 C12 118.6(7) . . ?
C10 C13 C14 120.3(7) . . ?
C12 C13 C14 120.8(7) . . ?
O1 C14 C13 117.6(7) . . ?
O2 C14 O1 124.1(6) . . ?
O2 C14 C13 118.2(7) . . ?
N2 C15 H15 118.0 . . ?
N2 C15 C18 124.0(8) . . ?
C18 C15 H15 118.0 . . ?
N2 C16 H16 117.6 . . ?
C17 C16 N2 124.8(9) . . ?
C17 C16 H16 117.6 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C19 119.0(8) . . ?
C19 C17 H17 120.5 . . ?
C15 C18 H18 120.6 . . ?
C15 C18 C19 118.9(9) . . ?
C19 C18 H18 120.6 . . ?
C17 C19 C18 118.0(9) . . ?
C17 C19 C20 122.5(7) . . ?
C18 C19 C20 119.4(9) . . ?
C21 C20 C19 122.6(9) . . ?
C25 C20 C19 121.4(9) . . ?
C25 C20 C21 116.0(9) . . ?
C20 C21 H21 118.3 . . ?
C22 C21 C20 123.5(9) . . ?
C22 C21 H21 118.3 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(10) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C26 121.0(10) . . ?
C24 C23 C22 117.3(10) . . ?
C24 C23 C26 121.7(9) . . ?
C23 C24 H24 118.2 . . ?
C23 C24 C25 123.6(9) . . ?
C25 C24 H24 118.2 . . ?
C20 C25 H25 120.4 . . ?
C24 C25 C20 119.3(10) . . ?
C24 C25 H25 120.4 . . ?
C23 C26 S3 119.3(8) . . ?
C27 C26 S3 116.2(7) . . ?
C27 C26 C23 124.4(9) . . ?
S4 C27 H27 120.1 . . ?
C26 C27 S4 119.8(8) . . ?
C26 C27 H27 120.1 . . ?
S3 C28 S4 114.5(5) . . ?
C29 C28 S3 124.5(9) . . ?
C29 C28 S4 121.1(9) . . ?
C28 C29 S1 120.5(9) . . ?
C28 C29 S2 124.5(9) . . ?
S2 C29 S1 115.0(6) . . ?
C31 C30 S1 117.3(8) . . ?
C31 C30 C32 127.4(9) . . ?
C32 C30 S1 115.3(9) . . ?
C30 C31 H31 120.7 . . ?
C30 C31 S2 118.6(7) . . ?
S2 C31 H31 120.7 . . ?
C33 C32 C30 122.9(9) . . ?
C33 C32 C37 115.7(10) . . ?
C37 C32 C30 121.4(10) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.1(10) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(11) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C38 120.4(10) . . ?
C36 C35 C34 116.7(10) . . ?
C36 C35 C38 122.8(9) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.5(10) . . ?
C37 C36 H36 118.8 . . ?
C32 C37 H37 119.0 . . ?
C36 C37 C32 122.0(11) . . ?
C36 C37 H37 119.0 . . ?
C39 C38 C35 118.4(10) . . ?
C41 C38 C35 124.7(9) . . ?
C41 C38 C39 116.7(9) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(10) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 118.0 . . ?
N1 C40 C39 124.0(9) . . ?
N1 C40 H40 118.0 . . ?
C38 C41 H41 120.4 . . ?
C42 C41 C38 119.2(9) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 117.5 . . ?
C41 C42 N1 125.0(10) . . ?
N1 C42 H42 117.5 . . ?
C2 C1 Cd1 167.9(8) . 6_566 ?
O3 C1 C2 119.1(8) . . ?
O3 C1 Cd1 61.4(4) . 6_566 ?
O4 C1 C2 119.5(8) . . ?
O4 C1 O3 121.3(6) . . ?
O4 C1 Cd1 60.8(4) . 6_566 ?
C40 N1 Cd1 119.1(6) . 1_655 ?
C40 N1 C42 114.8(8) . . ?
C42 N1 Cd1 125.8(7) . 1_655 ?
C29 S2 C31 94.9(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
S1 C29 S2 C31 -1.8(7) . . . . ?
S1 C30 C31 S2 -0.3(12) . . . . ?
S1 C30 C32 C33 12.9(15) . . . . ?
S1 C30 C32 C37 -169.7(10) . . . . ?
N2 C15 C18 C19 -1.4(18) . . . . ?
N2 C16 C17 C19 1.6(14) . . . . ?
C2 C3 C6 C7 0(2) . . . . ?
C2 C4 C5 C7 -5(2) . . . . ?
S3 C26 C27 S4 0.0(11) . . . . ?
S3 C28 C29 S1 178.2(6) . . . . ?
S3 C28 C29 S2 0.5(14) . . . . ?
C3 C2 C4 C5 4(2) . . . . ?
C3 C2 C1 O3 -179.8(11) . . . . ?
C3 C2 C1 Cd1 91(3) . . . 6_566 ?
C3 C2 C1 O4 3.2(18) . . . . ?
C3 C6 C7 C5 -1(2) . . . . ?
C3 C6 C7 C8 -178.8(13) . . . . ?
Cd1 O1 C14 O2 14.0(11) . . . . ?
Cd1 O1 C14 C13 -166.7(7) . . . . ?
Cd1 O2 C14 O1 -12.3(9) . . . . ?
Cd1 O2 C14 C13 168.4(8) . . . . ?
Cd1 N2 C15 C18 -167.0(9) . . . . ?
Cd1 N2 C16 C17 166.3(7) . . . . ?
Cd1 O3 C1 C2 -166.2(9) 6_566 . . . ?
Cd1 O3 C1 O4 10.7(9) 6_566 . . . ?
Cd1 O4 C1 C2 166.2(9) 6_566 . . . ?
Cd1 O4 C1 O3 -10.8(9) 6_566 . . . ?
S4 C28 C29 S1 -1.9(13) . . . . ?
S4 C28 C29 S2 -179.6(6) . . . . ?
C4 C2 C3 C6 -2(2) . . . . ?
C4 C2 C1 O3 6.6(18) . . . . ?
C4 C2 C1 Cd1 -82(4) . . . 6_566 ?
C4 C2 C1 O4 -170.4(11) . . . . ?
C4 C5 C7 C6 4(2) . . . . ?
C4 C5 C7 C8 -178.6(12) . . . . ?
C5 C7 C8 C9 -151.8(13) . . . . ?
C5 C7 C8 C11 32(2) . . . . ?
C6 C7 C8 C9 26(2) . . . . ?
C6 C7 C8 C11 -150.8(12) . . . . ?
C7 C8 C9 C10 178.8(12) . . . . ?
C7 C8 C11 C12 -177.9(12) . . . . ?
C8 C9 C10 C13 2(2) . . . . ?
C8 C11 C12 C13 -3.5(19) . . . . ?
C9 C8 C11 C12 5.4(19) . . . . ?
C9 C10 C13 C12 0.4(18) . . . . ?
C9 C10 C13 C14 -173.5(10) . . . . ?
C10 C13 C14 O1 -175.0(10) . . . . ?
C10 C13 C14 O2 4.3(15) . . . . ?
C11 C8 C9 C10 -5(2) . . . . ?
C11 C12 C13 C10 0.5(18) . . . . ?
C11 C12 C13 C14 174.4(10) . . . . ?
C12 C13 C14 O1 11.2(15) . . . . ?
C12 C13 C14 O2 -169.4(10) . . . . ?
C15 N2 C16 C17 -1.7(14) . . . . ?
C15 C18 C19 C17 1.2(16) . . . . ?
C15 C18 C19 C20 179.2(10) . . . . ?
C16 N2 C15 C18 1.6(16) . . . . ?
C16 C17 C19 C18 -1.3(14) . . . . ?
C16 C17 C19 C20 -179.2(9) . . . . ?
C17 C19 C20 C21 -146.2(10) . . . . ?
C17 C19 C20 C25 30.5(14) . . . . ?
C18 C19 C20 C21 35.9(15) . . . . ?
C18 C19 C20 C25 -147.4(10) . . . . ?
C19 C20 C21 C22 179.0(10) . . . . ?
C19 C20 C25 C24 -177.1(9) . . . . ?
C20 C21 C22 C23 -1.3(18) . . . . ?
C21 C20 C25 C24 -0.2(15) . . . . ?
C21 C22 C23 C24 -1.5(16) . . . . ?
C21 C22 C23 C26 -179.9(10) . . . . ?
C22 C23 C24 C25 3.5(16) . . . . ?
C22 C23 C26 S3 164.6(8) . . . . ?
C22 C23 C26 C27 -10.9(15) . . . . ?
C23 C24 C25 C20 -2.6(16) . . . . ?
C23 C26 C27 S4 175.6(7) . . . . ?
C24 C23 C26 S3 -13.7(13) . . . . ?
C24 C23 C26 C27 170.7(10) . . . . ?
C25 C20 C21 C22 2.2(17) . . . . ?
C26 S3 C28 S4 4.7(6) . . . . ?
C26 S3 C28 C29 -175.3(9) . . . . ?
C26 C23 C24 C25 -178.1(9) . . . . ?
C27 S4 C28 S3 -4.7(6) . . . . ?
C27 S4 C28 C29 175.3(9) . . . . ?
C28 S3 C26 C23 -178.8(8) . . . . ?
C28 S3 C26 C27 -2.9(8) . . . . ?
C28 S4 C27 C26 2.9(9) . . . . ?
C28 C29 S2 C31 176.0(9) . . . . ?
C29 S1 C30 C31 -0.8(9) . . . . ?
C29 S1 C30 C32 -179.6(8) . . . . ?
C30 S1 C29 C28 -176.2(9) . . . . ?
C30 S1 C29 S2 1.7(7) . . . . ?
C30 C31 S2 C29 1.3(9) . . . . ?
C30 C32 C33 C34 177.7(10) . . . . ?
C30 C32 C37 C36 -178.6(12) . . . . ?
C31 C30 C32 C33 -165.7(11) . . . . ?
C31 C30 C32 C37 11.7(18) . . . . ?
C32 C30 C31 S2 178.3(9) . . . . ?
C32 C33 C34 C35 -1.0(17) . . . . ?
C33 C32 C37 C36 -1(2) . . . . ?
C33 C34 C35 C36 2.7(16) . . . . ?
C33 C34 C35 C38 -178.2(10) . . . . ?
C34 C35 C36 C37 -3.6(18) . . . . ?
C34 C35 C38 C39 144.5(10) . . . . ?
C34 C35 C38 C41 -30.9(15) . . . . ?
C35 C36 C37 C32 3(2) . . . . ?
C35 C38 C39 C40 -177.5(9) . . . . ?
C35 C38 C41 C42 178.5(9) . . . . ?
C36 C35 C38 C39 -36.5(15) . . . . ?
C36 C35 C38 C41 148.1(11) . . . . ?
C37 C32 C33 C34 0.2(17) . . . . ?
C38 C35 C36 C37 177.3(12) . . . . ?
C38 C39 C40 N1 0.8(15) . . . . ?
C38 C41 C42 N1 -3.6(14) . . . . ?
C39 C38 C41 C42 3.0(14) . . . . ?
C39 C40 N1 Cd1 174.2(7) . . . 1_655 ?
C39 C40 N1 C42 -1.0(13) . . . . ?
C41 C38 C39 C40 -1.7(14) . . . . ?
C41 C42 N1 Cd1 -172.4(7) . . . 1_655 ?
C41 C42 N1 C40 2.5(13) . . . . ?
C1 C2 C3 C6 -175.5(12) . . . . ?
C1 C2 C4 C5 178.0(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.403 -0.480 0.250 2893.4 483.7 ?
2 -0.575 0.369 0.750 2893.4 483.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.228
_oxdiff_exptl_absorpt_empirical_full_min 0.372
####################################################################### 
# 
# 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_dmd19ek2_s1900_a
_database_code_depnum_ccdc_archive 'CCDC 2156707'
loop_
_audit_author_name
_audit_author_address
'Eleanor R Kearns'
;University of Sydney
Australia
;
_audit_update_record             
;
2022-03-06 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_dmd19ek2_s1900_a    
;
PROBLEM: Check Calcd Positive Resid. Density on       Cd1       1.52 eA-3
RESPONSE: No evidence of an unresolved twin in the collected data. Cd ion makes sense according to conditions used to synthesize the crystal ;
;
# Added during the CSD deposition process: Sunday 06 March 2022 10:57 PM
# end Validation Reply Form

_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H13 Cd0.5 N O2.5 S2'
_chemical_formula_sum            'C23.50 H19.50 Cd0.50 N1.50 O3.50 S2'
_chemical_formula_weight         499.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.6565(3)
_cell_length_b                   15.1597(4)
_cell_length_c                   18.3062(6)
_cell_angle_alpha                104.990(3)
_cell_angle_beta                 91.644(3)
_cell_angle_gamma                90.050(2)
_cell_volume                     2587.47(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10495
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0180
_cell_measurement_theta_min      4.3790
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.469
_exptl_absorpt_coefficient_mu    5.278
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.207
_diffrn_reflns_theta_min         4.391
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.2930
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7785
_reflns_number_total             10096
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.549
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10096
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1977P)²+5.2460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2638
_refine_ls_wR_factor_ref         0.2862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C16-C17 \\sim C13-C12
 with sigma of 0.02
 C14-S2 \\sim C14-S1
 with sigma of 0.02
 C15-S4 \\sim C15-S3
 with sigma of 0.02
 C37-C36 \\sim C38-C36
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38),
 C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.35288(5) 0.60102(3) 1.00827(3) 0.0410(2) Uani 1 1 d . . . . .
O1 O 1.6846(6) 1.2573(3) 1.0253(3) 0.0522(12) Uani 1 1 d . . . . .
S1 S 0.1975(3) 0.0395(2) 0.42273(16) 0.0833(8) Uani 1 1 d D . . . .
N1 N 1.2093(6) 0.5198(4) 0.9109(4) 0.0433(13) Uani 1 1 d . . . . .
C1 C -0.4687(9) -0.3525(5) 0.1660(4) 0.0524(18) Uani 1 1 d . . . . .
H1 H -0.528529 -0.398119 0.174938 0.063 Uiso 1 1 calc R U . . .
N2 N -0.4775(6) -0.3331(4) 0.0997(4) 0.0471(14) Uani 1 1 d . . . . .
O2 O 1.7993(5) 1.2845(3) 0.9307(3) 0.0517(12) Uani 1 1 d . . . . .
S2 S 0.2939(3) -0.0184(2) 0.55627(14) 0.0817(8) Uani 1 1 d D . . . .
C2 C -0.3890(8) -0.2700(5) 0.0874(5) 0.0514(17) Uani 1 1 d . . . . .
H2 H -0.393792 -0.255250 0.040011 0.062 Uiso 1 1 calc R U . . .
C3 C -0.2922(8) -0.2265(6) 0.1410(5) 0.0551(19) Uani 1 1 d . . . . .
H3 H -0.229597 -0.184022 0.129380 0.066 Uiso 1 1 calc R U . . .
O3 O 1.9464(7) 0.8674(4) 0.8792(5) 0.086(2) Uani 1 1 d . . . . .
S3 S 0.4106(5) 0.2107(3) 0.4656(3) 0.1321(17) Uani 1 1 d D . . . .
C4 C -0.3775(9) -0.3097(6) 0.2222(5) 0.0560(19) Uani 1 1 d . . . . .
H4 H -0.377189 -0.325125 0.269321 0.067 Uiso 1 1 calc R U . . .
S4 S 0.5071(2) 0.1542(2) 0.60136(14) 0.0773(7) Uani 1 1 d D . . . .
O4 O 1.5186(5) 0.5658(3) 0.9209(3) 0.0494(12) Uani 1 1 d . . . . .
C5 C -0.2844(8) -0.2436(5) 0.2120(4) 0.0483(16) Uani 1 1 d . . . . .
O5 O 1.7195(5) 0.4947(3) 0.9247(3) 0.0461(11) Uani 1 1 d . . . . .
C6 C -0.1825(8) -0.1958(6) 0.2720(5) 0.0536(18) Uani 1 1 d . . . . .
C7 C -0.1492(9) -0.2303(6) 0.3344(5) 0.0575(19) Uani 1 1 d . . . . .
H7 H -0.194559 -0.283621 0.340143 0.069 Uiso 1 1 calc R U . . .
C8 C -0.1179(9) -0.1158(6) 0.2667(5) 0.059(2) Uani 1 1 d . . . . .
H8 H -0.142718 -0.090972 0.225580 0.071 Uiso 1 1 calc R U . . .
C9 C -0.0491(9) -0.1860(6) 0.3880(5) 0.060(2) Uani 1 1 d . . . . .
H9 H -0.026189 -0.209704 0.429993 0.072 Uiso 1 1 calc R U . . .
C10 C -0.0199(10) -0.0718(7) 0.3186(5) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.022916 -0.017517 0.313170 0.079 Uiso 1 1 calc R U . . .
C11 C 0.0175(9) -0.1072(6) 0.3805(5) 0.061(2) Uani 1 1 d . . . . .
C12 C 0.1707(10) -0.0872(8) 0.4978(5) 0.073(3) Uani 1 1 d D . . . .
H12 H 0.138025 -0.141664 0.508243 0.088 Uiso 1 1 calc R U . . .
C14 C 0.3102(10) 0.0597(7) 0.5027(4) 0.076(3) Uani 1 1 d D . . . .
C13 C 0.1229(10) -0.0612(7) 0.4372(5) 0.070(3) Uani 1 1 d D . . . .
C16 C 0.5931(11) 0.2486(8) 0.5812(6) 0.080(3) Uani 1 1 d D . . . .
C15 C 0.3974(11) 0.1302(7) 0.5197(5) 0.081(3) Uani 1 1 d D . . . .
C18 C 0.7018(10) 0.2927(7) 0.6349(6) 0.071(3) Uani 1 1 d . . . . .
C17 C 0.5468(15) 0.2732(9) 0.5194(8) 0.118(6) Uani 1 1 d D . . . .
H17 H 0.587354 0.323321 0.505349 0.142 Uiso 1 1 calc R U . . .
C19 C 0.7259(10) 0.2697(7) 0.7034(6) 0.073(3) Uani 1 1 d . . . . .
H19 H 0.674171 0.221045 0.713450 0.088 Uiso 1 1 calc R U . . .
C20 C 0.7904(11) 0.3578(7) 0.6191(6) 0.076(3) Uani 1 1 d . . . . .
H20 H 0.784263 0.370764 0.571060 0.091 Uiso 1 1 calc R U . . .
C21 C 0.8217(10) 0.3153(7) 0.7562(5) 0.067(2) Uani 1 1 d . . . . .
H21 H 0.830374 0.300252 0.803392 0.080 Uiso 1 1 calc R U . . .
C22 C 0.8868(10) 0.4036(6) 0.6728(6) 0.070(2) Uani 1 1 d . . . . .
H22 H 0.941426 0.450633 0.662072 0.084 Uiso 1 1 calc R U . . .
C23 C 0.9064(8) 0.3828(5) 0.7427(5) 0.0525(18) Uani 1 1 d . . . . .
C24 C 1.0141(8) 0.4294(5) 0.7994(4) 0.0483(16) Uani 1 1 d . . . . .
C25 C 1.0246(8) 0.4113(5) 0.8698(5) 0.0493(17) Uani 1 1 d . . . . .
H25 H 0.964965 0.367272 0.881463 0.059 Uiso 1 1 calc R U . . .
C26 C 1.1092(9) 0.4939(6) 0.7859(4) 0.0543(18) Uani 1 1 d . . . . .
H26 H 1.109224 0.507498 0.738077 0.065 Uiso 1 1 calc R U . . .
C27 C 1.1207(8) 0.4566(5) 0.9226(5) 0.0476(16) Uani 1 1 d . . . . .
H27 H 1.125186 0.442609 0.970259 0.057 Uiso 1 1 calc R U . . .
C28 C 1.2007(8) 0.5364(5) 0.8419(5) 0.0563(19) Uani 1 1 d . . . . .
H28 H 1.262367 0.580330 0.831760 0.068 Uiso 1 1 calc R U . . .
C29 C 1.6482(7) 0.5612(4) 0.9170(4) 0.0400(14) Uani 1 1 d . . . . .
C30 C 1.7254(7) 0.6416(5) 0.9026(4) 0.0443(15) Uani 1 1 d . . . . .
C31 C 1.6524(9) 0.7162(5) 0.8908(6) 0.062(2) Uani 1 1 d . . . . .
H31 H 1.553996 0.714586 0.888274 0.074 Uiso 1 1 calc R U . . .
C32 C 1.8693(7) 0.6435(5) 0.9053(5) 0.0471(16) Uani 1 1 d . . . . .
H32 H 1.919072 0.592140 0.912247 0.057 Uiso 1 1 calc R U . . .
C33 C 1.7219(10) 0.7917(6) 0.8829(7) 0.071(3) Uani 1 1 d . . . . .
H33 H 1.672314 0.841918 0.873471 0.085 Uiso 1 1 calc R U . . .
C34 C 1.9412(9) 0.7203(5) 0.8980(5) 0.056(2) Uani 1 1 d . . . . .
H34 H 2.039618 0.721660 0.899158 0.067 Uiso 1 1 calc R U . . .
C35 C 1.8661(9) 0.7943(5) 0.8889(6) 0.064(2) Uani 1 1 d . . . . .
C36 C 1.8966(10) 0.9555(5) 0.9045(6) 0.074(3) Uani 1 1 d D . . . .
C37 C 1.9370(10) 1.0149(5) 0.8636(7) 0.072(3) Uani 1 1 d D . . . .
H37 H 1.991286 0.994506 0.820011 0.086 Uiso 1 1 calc R U . . .
C38 C 1.8238(11) 0.9845(6) 0.9696(7) 0.078(3) Uani 1 1 d D . . . .
H38 H 1.800807 0.943180 0.998610 0.093 Uiso 1 1 calc R U . . .
C39 C 1.7845(10) 1.0750(6) 0.9920(6) 0.067(2) Uani 1 1 d . . . . .
H39 H 1.732989 1.095906 1.036562 0.080 Uiso 1 1 calc R U . . .
C40 C 1.8958(9) 1.1069(5) 0.8880(6) 0.066(2) Uani 1 1 d . . . . .
H40 H 1.922001 1.149038 0.860350 0.079 Uiso 1 1 calc R U . . .
C41 C 1.8195(8) 1.1356(5) 0.9502(5) 0.0549(19) Uani 1 1 d . . . . .
C42 C 1.7652(8) 1.2320(4) 0.9706(5) 0.0487(17) 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 O1 2.406(5) 2_877 ?
Cd1 N1 2.310(6) . ?
Cd1 N2 2.337(6) 1_766 ?
Cd1 O2 2.348(5) 2_877 ?
Cd1 O4 2.260(5) . ?
Cd1 O5 2.251(5) 2_867 ?
Cd1 C42 2.717(7) 2_877 ?
O1 C42 1.265(10) . ?
S1 C14 1.761(8) . ?
S1 C13 1.772(11) . ?
N1 C27 1.346(9) . ?
N1 C28 1.351(11) . ?
C1 H1 0.9500 . ?
C1 N2 1.321(10) . ?
C1 C4 1.362(11) . ?
N2 C2 1.348(9) . ?
O2 C42 1.260(9) . ?
S2 C12 1.732(9) . ?
S2 C14 1.730(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(11) . ?
C3 H3 0.9500 . ?
C3 C5 1.390(11) . ?
O3 C35 1.404(9) . ?
O3 C36 1.387(10) . ?
S3 C15 1.765(11) . ?
S3 C17 1.743(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(11) . ?
S4 C16 1.778(13) . ?
S4 C15 1.766(9) . ?
O4 C29 1.257(9) . ?
C5 C6 1.491(11) . ?
O5 C29 1.257(8) . ?
C6 C7 1.404(12) . ?
C6 C8 1.390(12) . ?
C7 H7 0.9500 . ?
C7 C9 1.397(12) . ?
C8 H8 0.9500 . ?
C8 C10 1.365(12) . ?
C9 H9 0.9500 . ?
C9 C11 1.396(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.412(14) . ?
C11 C13 1.470(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.339(14) . ?
C14 C15 1.327(16) . ?
C16 C18 1.454(13) . ?
C16 C17 1.345(16) . ?
C18 C19 1.399(16) . ?
C18 C20 1.396(15) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C19 C21 1.368(13) . ?
C20 H20 0.9500 . ?
C20 C22 1.381(13) . ?
C21 H21 0.9500 . ?
C21 C23 1.386(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(13) . ?
C23 C24 1.488(10) . ?
C24 C25 1.387(12) . ?
C24 C26 1.413(11) . ?
C25 H25 0.9500 . ?
C25 C27 1.367(11) . ?
C26 H26 0.9500 . ?
C26 C28 1.360(12) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.512(9) . ?
C30 C31 1.393(10) . ?
C30 C32 1.390(10) . ?
C31 H31 0.9500 . ?
C31 C33 1.369(11) . ?
C32 H32 0.9500 . ?
C32 C34 1.392(9) . ?
C33 H33 0.9500 . ?
C33 C35 1.393(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(11) . ?
C36 C37 1.374(10) . ?
C36 C38 1.373(11) . ?
C37 H37 0.9500 . ?
C37 C40 1.412(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(12) . ?
C39 H39 0.9500 . ?
C39 C41 1.386(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.350(13) . ?
C41 C42 1.511(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 C42 27.7(2) 2_877 2_877 ?
N1 Cd1 O1 93.0(2) . 2_877 ?
N1 Cd1 N2 171.6(2) . 1_766 ?
N1 Cd1 O2 100.2(2) . 2_877 ?
N1 Cd1 C42 98.9(2) . 2_877 ?
N2 Cd1 O1 92.1(2) 1_766 2_877 ?
N2 Cd1 O2 88.2(2) 1_766 2_877 ?
N2 Cd1 C42 88.7(2) 1_766 2_877 ?
O2 Cd1 O1 55.29(18) 2_877 2_877 ?
O2 Cd1 C42 27.6(2) 2_877 2_877 ?
O4 Cd1 O1 89.29(19) . 2_877 ?
O4 Cd1 N1 83.9(2) . . ?
O4 Cd1 N2 89.4(2) . 1_766 ?
O4 Cd1 O2 144.35(18) . 2_877 ?
O4 Cd1 C42 116.8(2) . 2_877 ?
O5 Cd1 O1 146.68(19) 2_867 2_877 ?
O5 Cd1 N1 86.7(2) 2_867 . ?
O5 Cd1 N2 92.7(2) 2_867 1_766 ?
O5 Cd1 O2 91.94(18) 2_867 2_877 ?
O5 Cd1 O4 123.70(19) 2_867 . ?
O5 Cd1 C42 119.5(2) 2_867 2_877 ?
C42 O1 Cd1 89.9(4) . 2_877 ?
C14 S1 C13 95.2(5) . . ?
C27 N1 Cd1 120.4(5) . . ?
C27 N1 C28 116.0(7) . . ?
C28 N1 Cd1 123.4(5) . . ?
N2 C1 H1 118.6 . . ?
N2 C1 C4 122.8(7) . . ?
C4 C1 H1 118.6 . . ?
C1 N2 Cd1 121.9(5) . 1_344 ?
C1 N2 C2 117.7(7) . . ?
C2 N2 Cd1 120.3(5) . 1_344 ?
C42 O2 Cd1 92.7(5) . 2_877 ?
C14 S2 C12 96.4(5) . . ?
N2 C2 H2 118.9 . . ?
N2 C2 C3 122.1(8) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C5 121.0(7) . . ?
C5 C3 H3 119.5 . . ?
C36 O3 C35 118.9(6) . . ?
C17 S3 C15 95.9(6) . . ?
C1 C4 H4 119.3 . . ?
C1 C4 C5 121.4(8) . . ?
C5 C4 H4 119.3 . . ?
C15 S4 C16 95.6(5) . . ?
C29 O4 Cd1 140.0(5) . . ?
C3 C5 C4 114.9(7) . . ?
C3 C5 C6 122.2(7) . . ?
C4 C5 C6 122.9(7) . . ?
C29 O5 Cd1 122.2(4) . 2_867 ?
C7 C6 C5 121.2(7) . . ?
C8 C6 C5 120.2(8) . . ?
C8 C6 C7 118.6(8) . . ?
C6 C7 H7 120.1 . . ?
C9 C7 C6 119.8(8) . . ?
C9 C7 H7 120.1 . . ?
C6 C8 H8 118.9 . . ?
C10 C8 C6 122.2(9) . . ?
C10 C8 H8 118.9 . . ?
C7 C9 H9 119.7 . . ?
C11 C9 C7 120.7(9) . . ?
C11 C9 H9 119.7 . . ?
C8 C10 H10 120.1 . . ?
C8 C10 C11 119.8(9) . . ?
C11 C10 H10 120.1 . . ?
C9 C11 C10 118.9(8) . . ?
C9 C11 C13 120.2(9) . . ?
C10 C11 C13 120.9(9) . . ?
S2 C12 H12 121.1 . . ?
C13 C12 S2 117.8(9) . . ?
C13 C12 H12 121.1 . . ?
S2 C14 S1 114.2(6) . . ?
C15 C14 S1 121.5(8) . . ?
C15 C14 S2 124.2(7) . . ?
C11 C13 S1 116.0(8) . . ?
C12 C13 S1 116.2(7) . . ?
C12 C13 C11 127.7(10) . . ?
C18 C16 S4 116.4(9) . . ?
C17 C16 S4 116.2(8) . . ?
C17 C16 C18 127.3(11) . . ?
S3 C15 S4 113.7(6) . . ?
C14 C15 S3 123.8(7) . . ?
C14 C15 S4 122.4(8) . . ?
C19 C18 C16 121.7(10) . . ?
C20 C18 C16 121.4(11) . . ?
C20 C18 C19 116.9(9) . . ?
S3 C17 H17 120.9 . . ?
C16 C17 S3 118.3(11) . . ?
C16 C17 H17 120.9 . . ?
C18 C19 H19 119.1 . . ?
C21 C19 C18 121.9(9) . . ?
C21 C19 H19 119.1 . . ?
C18 C20 H20 119.7 . . ?
C22 C20 C18 120.6(10) . . ?
C22 C20 H20 119.7 . . ?
C19 C21 H21 119.2 . . ?
C19 C21 C23 121.7(9) . . ?
C23 C21 H21 119.2 . . ?
C20 C22 H22 119.0 . . ?
C20 C22 C23 122.0(9) . . ?
C23 C22 H22 119.0 . . ?
C21 C23 C22 116.7(8) . . ?
C21 C23 C24 121.2(8) . . ?
C22 C23 C24 122.1(8) . . ?
C25 C24 C23 120.5(7) . . ?
C25 C24 C26 116.4(7) . . ?
C26 C24 C23 123.2(7) . . ?
C24 C25 H25 119.9 . . ?
C27 C25 C24 120.2(7) . . ?
C27 C25 H25 119.9 . . ?
C24 C26 H26 120.2 . . ?
C28 C26 C24 119.6(7) . . ?
C28 C26 H26 120.2 . . ?
N1 C27 C25 123.9(8) . . ?
N1 C27 H27 118.1 . . ?
C25 C27 H27 118.1 . . ?
N1 C28 C26 124.0(7) . . ?
N1 C28 H28 118.0 . . ?
C26 C28 H28 118.0 . . ?
O4 C29 C30 118.1(6) . . ?
O5 C29 O4 124.9(6) . . ?
O5 C29 C30 117.0(6) . . ?
C31 C30 C29 120.0(7) . . ?
C32 C30 C29 120.1(6) . . ?
C32 C30 C31 119.7(7) . . ?
C30 C31 H31 119.9 . . ?
C33 C31 C30 120.3(8) . . ?
C33 C31 H31 119.9 . . ?
C30 C32 H32 119.7 . . ?
C30 C32 C34 120.5(7) . . ?
C34 C32 H32 119.7 . . ?
C31 C33 H33 120.3 . . ?
C31 C33 C35 119.4(8) . . ?
C35 C33 H33 120.3 . . ?
C32 C34 H34 120.8 . . ?
C35 C34 C32 118.4(7) . . ?
C35 C34 H34 120.8 . . ?
C33 C35 O3 123.4(7) . . ?
C34 C35 O3 114.7(7) . . ?
C34 C35 C33 121.6(7) . . ?
C37 C36 O3 114.9(8) . . ?
C38 C36 O3 123.1(7) . . ?
C38 C36 C37 121.7(8) . . ?
C36 C37 H37 120.9 . . ?
C36 C37 C40 118.2(8) . . ?
C40 C37 H37 120.9 . . ?
C36 C38 H38 120.7 . . ?
C36 C38 C39 118.7(8) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C41 120.7(9) . . ?
C41 C39 H39 119.7 . . ?
C37 C40 H40 119.7 . . ?
C41 C40 C37 120.6(8) . . ?
C41 C40 H40 119.7 . . ?
C39 C41 C42 120.5(8) . . ?
C40 C41 C39 119.9(7) . . ?
C40 C41 C42 119.4(7) . . ?
O1 C42 Cd1 62.3(4) . 2_877 ?
O1 C42 C41 119.9(6) . . ?
O2 C42 Cd1 59.7(4) . 2_877 ?
O2 C42 O1 121.8(6) . . ?
O2 C42 C41 118.3(7) . . ?
C41 C42 Cd1 172.9(6) . 2_877 ?

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
Cd1 O1 C42 O2 5.7(8) 2_877 . . . ?
Cd1 O1 C42 C41 -172.3(7) 2_877 . . . ?
Cd1 N1 C27 C25 174.3(6) . . . . ?
Cd1 N1 C28 C26 -174.8(7) . . . . ?
Cd1 N2 C2 C3 176.8(6) 1_344 . . . ?
Cd1 O2 C42 O1 -5.8(8) 2_877 . . . ?
Cd1 O2 C42 C41 172.2(6) 2_877 . . . ?
Cd1 O4 C29 O5 82.3(9) . . . . ?
Cd1 O4 C29 C30 -97.2(8) . . . . ?
Cd1 O5 C29 O4 -25.6(9) 2_867 . . . ?
Cd1 O5 C29 C30 153.9(5) 2_867 . . . ?
S1 C14 C15 S3 0.2(15) . . . . ?
S1 C14 C15 S4 177.7(5) . . . . ?
C1 N2 C2 C3 0.0(12) . . . . ?
C1 C4 C5 C3 -0.6(12) . . . . ?
C1 C4 C5 C6 -179.5(8) . . . . ?
N2 C1 C4 C5 -1.6(14) . . . . ?
N2 C2 C3 C5 -2.2(13) . . . . ?
S2 C12 C13 S1 2.2(11) . . . . ?
S2 C12 C13 C11 -178.9(8) . . . . ?
S2 C14 C15 S3 -178.7(6) . . . . ?
S2 C14 C15 S4 -1.2(15) . . . . ?
C2 C3 C5 C4 2.4(12) . . . . ?
C2 C3 C5 C6 -178.6(8) . . . . ?
C3 C5 C6 C7 -162.2(8) . . . . ?
C3 C5 C6 C8 17.6(12) . . . . ?
O3 C36 C37 C40 -177.1(9) . . . . ?
O3 C36 C38 C39 176.8(10) . . . . ?
C4 C1 N2 Cd1 -174.9(6) . . . 1_344 ?
C4 C1 N2 C2 1.9(12) . . . . ?
C4 C5 C6 C7 16.7(12) . . . . ?
C4 C5 C6 C8 -163.6(8) . . . . ?
S4 C16 C18 C19 -7.7(13) . . . . ?
S4 C16 C18 C20 170.0(9) . . . . ?
S4 C16 C17 S3 -0.5(17) . . . . ?
O4 C29 C30 C31 -2.8(11) . . . . ?
O4 C29 C30 C32 173.6(7) . . . . ?
C5 C6 C7 C9 177.4(8) . . . . ?
C5 C6 C8 C10 -177.4(8) . . . . ?
O5 C29 C30 C31 177.7(7) . . . . ?
O5 C29 C30 C32 -5.9(10) . . . . ?
C6 C7 C9 C11 0.5(13) . . . . ?
C6 C8 C10 C11 -0.6(14) . . . . ?
C7 C6 C8 C10 2.4(13) . . . . ?
C7 C9 C11 C10 1.3(13) . . . . ?
C7 C9 C11 C13 -179.9(8) . . . . ?
C8 C6 C7 C9 -2.3(13) . . . . ?
C8 C10 C11 C9 -1.3(14) . . . . ?
C8 C10 C11 C13 179.9(9) . . . . ?
C9 C11 C13 S1 -178.7(7) . . . . ?
C9 C11 C13 C12 2.5(15) . . . . ?
C10 C11 C13 S1 0.1(12) . . . . ?
C10 C11 C13 C12 -178.7(10) . . . . ?
C12 S2 C14 S1 3.0(6) . . . . ?
C12 S2 C14 C15 -178.0(10) . . . . ?
C14 S1 C13 C11 -179.0(7) . . . . ?
C14 S1 C13 C12 0.0(9) . . . . ?
C14 S2 C12 C13 -3.2(9) . . . . ?
C13 S1 C14 S2 -2.1(7) . . . . ?
C13 S1 C14 C15 178.9(10) . . . . ?
C16 S4 C15 S3 -5.5(7) . . . . ?
C16 S4 C15 C14 176.7(10) . . . . ?
C16 C18 C19 C21 -175.5(10) . . . . ?
C16 C18 C20 C22 175.5(10) . . . . ?
C15 S3 C17 C16 -2.9(14) . . . . ?
C15 S4 C16 C18 -178.6(8) . . . . ?
C15 S4 C16 C17 3.7(12) . . . . ?
C18 C16 C17 S3 -178.0(9) . . . . ?
C18 C19 C21 C23 -4.2(16) . . . . ?
C18 C20 C22 C23 4.4(17) . . . . ?
C17 S3 C15 S4 5.3(8) . . . . ?
C17 S3 C15 C14 -177.0(11) . . . . ?
C17 C16 C18 C19 169.7(13) . . . . ?
C17 C16 C18 C20 -12.6(19) . . . . ?
C19 C18 C20 C22 -6.7(16) . . . . ?
C19 C21 C23 C22 1.4(15) . . . . ?
C19 C21 C23 C24 -177.5(9) . . . . ?
C20 C18 C19 C21 6.7(16) . . . . ?
C20 C22 C23 C21 -1.5(15) . . . . ?
C20 C22 C23 C24 177.5(9) . . . . ?
C21 C23 C24 C25 -5.2(12) . . . . ?
C21 C23 C24 C26 175.3(9) . . . . ?
C22 C23 C24 C25 175.9(8) . . . . ?
C22 C23 C24 C26 -3.6(13) . . . . ?
C23 C24 C25 C27 -177.8(7) . . . . ?
C23 C24 C26 C28 177.2(8) . . . . ?
C24 C25 C27 N1 0.0(12) . . . . ?
C24 C26 C28 N1 1.2(14) . . . . ?
C25 C24 C26 C28 -2.3(12) . . . . ?
C26 C24 C25 C27 1.7(12) . . . . ?
C27 N1 C28 C26 0.5(12) . . . . ?
C28 N1 C27 C25 -1.1(11) . . . . ?
C29 C30 C31 C33 175.5(9) . . . . ?
C29 C30 C32 C34 -175.0(7) . . . . ?
C30 C31 C33 C35 -1.8(16) . . . . ?
C30 C32 C34 C35 0.8(14) . . . . ?
C31 C30 C32 C34 1.4(13) . . . . ?
C31 C33 C35 O3 177.9(10) . . . . ?
C31 C33 C35 C34 4.0(17) . . . . ?
C32 C30 C31 C33 -0.9(14) . . . . ?
C32 C34 C35 O3 -177.8(8) . . . . ?
C32 C34 C35 C33 -3.5(16) . . . . ?
C35 O3 C36 C37 -149.2(10) . . . . ?
C35 O3 C36 C38 37.0(16) . . . . ?
C36 O3 C35 C33 36.0(16) . . . . ?
C36 O3 C35 C34 -149.8(10) . . . . ?
C36 C37 C40 C41 0.5(16) . . . . ?
C36 C38 C39 C41 -0.8(17) . . . . ?
C37 C36 C38 C39 3.3(18) . . . . ?
C37 C40 C41 C39 1.9(15) . . . . ?
C37 C40 C41 C42 -174.1(9) . . . . ?
C38 C36 C37 C40 -3.1(17) . . . . ?
C38 C39 C41 C40 -1.8(16) . . . . ?
C38 C39 C41 C42 174.2(9) . . . . ?
C39 C41 C42 O1 -1.6(13) . . . . ?
C39 C41 C42 O2 -179.7(8) . . . . ?
C40 C41 C42 O1 174.4(8) . . . . ?
C40 C41 C42 O2 -3.7(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.083 0.500 0.500 568.5 141.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_schiff_py2ttf_cd_2_a
_database_code_depnum_ccdc_archive 'CCDC 2235495'
loop_
_audit_author_name
_audit_author_address
'William Lewis'
;University of Sydney
Australia
;
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92.5 H58.5 Cd3 N9.5 O12 S12'
_chemical_formula_sum            'C92.50 H58.50 Cd3 N9.50 O12 S12'
_chemical_formula_weight         2216.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   21.088(4)
_cell_length_b                   16.683(3)
_cell_length_c                   32.878(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.07(3)
_cell_angle_gamma                90
_cell_volume                     11352(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    150426
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      0.984
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            150426
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         0.984
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8373
_reflns_number_total             22797
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         22797
_refine_ls_number_restraints     1095
_refine_ls_R_factor_all          0.1798
_refine_ls_R_factor_gt           0.0988
_refine_ls_restrained_S_all      0.988
_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)+(0.1951P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2984
_refine_ls_wR_factor_ref         0.3676
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Shared sites
{N9, C86}
3. Restrained distances
 C49-C50
 1.5 with sigma of 0.01
 C86-H9
 0.95 with sigma of 0.001
 C86_$1-H9 \\sim C83-H9
 with sigma of 0.001
 N5-C71 \\sim N6-C56
 with sigma of 0.01
4. Restrained planarity
 N9, N9_$1, H9_$1, H9, C83_$1, C83, C86_$1, C86
 with sigma of 0.001
5. Uiso/Uaniso restraints and constraints
C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
N6 \\sim C56: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(N9) = Uanis(C86)
6. Rigid body (RIGU) restrains
 Cd1, Cd2, Cd3, S1, S2, S3, S4, S5, S6, S7, S8, S9, S10, S11, S12, O1, O2, O3,
 O4, O5, O6, O7, O8, O9, O10, O11, O12, N1, N2, N3, N4, N5, N6, N7, N8, N9, N10,
  H10A, H10B, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15,
 C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31,
  C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46,
 C47, C48, C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62,
  C63, C64, C65, C66, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77,
 C78, C79, C80, C81, C82, C83, C84, C85, C87, C88, C89, C90, C91, C92, C93
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: N9(0.5) C86(0.5) H9(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C26(H26),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C39(H39), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C51(H51),
  C52(H52), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C61(H61),
 C62(H62), C66(H66), C67(H67), C69(H69), C70(H70), C71(H71), C73(H73), C74(H74),
  C76(H76), C77(H77), C81(H81), C82(H82), C84(H84), C85(H85), C93(H93),
 C89(H89), C90(H90), C92(H92)
8.b Fitted hexagon refined as free rotating group:
 C93(C88,C89,C90,C91,C92)
8.c X=CH2 refined with riding coordinates:
 N10(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.29459(4) 0.50007(7) 0.87496(2) 0.1434(4) Uani 1 1 d . . . . .
Cd2 Cd 0.12217(3) 0.57893(6) 0.85894(2) 0.1264(4) Uani 1 1 d . . . . .
Cd3 Cd 0.58884(4) 0.96925(7) 0.51210(3) 0.1419(4) Uani 1 1 d . . . . .
S1 S 0.25990(18) 0.6933(2) 1.07223(9) 0.1579(12) Uani 1 1 d . . . . .
S2 S 0.2477(3) 0.8708(3) 1.06835(11) 0.1984(18) Uani 1 1 d . . . . .
S3 S 0.2306(3) 0.8703(3) 1.16677(11) 0.1995(18) Uani 1 1 d . . . . .
S4 S 0.23839(19) 0.6926(3) 1.16447(9) 0.1624(13) Uani 1 1 d . . . . .
S5 S 0.0543(3) 0.1615(3) 0.67790(10) 0.1940(17) Uani 1 1 d . . . . .
S6 S 0.05565(17) 0.3349(2) 0.66148(8) 0.1510(11) Uani 1 1 d . . . . .
S7 S 0.0709(2) 0.3028(2) 0.56810(9) 0.1661(13) Uani 1 1 d . . . . .
S8 S 0.0667(3) 0.1286(3) 0.58122(11) 0.223(2) Uani 1 1 d . . . . .
S9 S 0.58696(17) 0.6307(3) 0.19767(12) 0.1612(12) Uani 1 1 d . . . . .
S10 S 0.5919(2) 0.7934(3) 0.30366(12) 0.1881(16) Uani 1 1 d . . . . .
S11 S 0.58511(18) 0.6175(3) 0.29850(12) 0.1664(13) Uani 1 1 d . . . . .
S12 S 0.5975(2) 0.8067(3) 0.20848(11) 0.1824(15) Uani 1 1 d . . . . .
O1 O 0.7068(3) 0.9510(5) 0.5442(2) 0.146(2) Uani 1 1 d . . . . .
O2 O 0.6781(4) 1.0318(6) 0.4906(3) 0.165(3) Uani 1 1 d . . . . .
O3 O 0.5651(3) 0.8689(5) 0.5576(2) 0.147(3) Uani 1 1 d . . . . .
O4 O 0.4791(3) 0.9329(5) 0.5278(2) 0.133(2) Uani 1 1 d . . . . .
O5 O 1.0130(3) 0.6251(5) 0.8428(2) 0.142(2) Uani 1 1 d . . . . .
O6 O 1.0332(3) 0.5196(5) 0.8836(2) 0.125(2) Uani 1 1 d . . . . .
O7 O 0.4112(4) 0.4695(6) 0.9037(3) 0.155(2) Uani 1 1 d . . . . .
O8 O 0.3818(4) 0.5452(7) 0.8487(3) 0.168(3) Uani 1 1 d . . . . .
O9 O 0.1464(3) 0.6806(5) 0.8139(2) 0.141(2) Uani 1 1 d . . . . .
O10 O 0.2271(3) 0.6003(5) 0.8372(2) 0.136(2) Uani 1 1 d . . . . .
O11 O 0.1863(3) 0.4765(5) 0.8982(2) 0.134(2) Uani 1 1 d . . . . .
O12 O 0.2724(4) 0.3974(6) 0.9177(3) 0.165(2) Uani 1 1 d . . . . .
N1 N 0.3073(4) 0.5907(7) 0.9289(3) 0.141(2) Uani 1 1 d . . . . .
N2 N 0.2618(4) 0.5813(7) 1.3183(3) 0.135(3) Uani 1 1 d . . . . .
N3 N 0.0986(4) 0.4882(7) 0.8059(2) 0.129(2) Uani 1 1 d . . . . .
N4 N 0.1323(4) 0.3496(6) 0.4202(2) 0.116(2) Uani 1 1 d . . . . .
N5 N 0.6887(5) 0.5674(8) 0.8592(4) 0.180(4) Uani 1 1 d D . . . .
N6 N 0.3303(7) 0.7743(8) 0.6856(4) 0.216(4) Uani 1 1 d D U . . .
N7 N 0.5748(4) 0.8883(7) 0.4552(3) 0.143(2) Uani 1 1 d . . . . .
N8 N 0.5962(4) 0.9382(7) 0.0619(3) 0.137(3) Uani 1 1 d . . . . .
N9 N 0.9814(4) 1.0283(3) 0.49283(12) 0.159(4) Uani 0.5 1 d . . P A -1
N10 N 0.1093(11) 0.2740(11) 1.0545(5) 0.312(8) Uani 1 1 d . . . . .
H10A H 0.067424 0.282179 1.051824 0.374 Uiso 1 1 calc R U . . .
H10B H 0.130183 0.246876 1.075917 0.374 Uiso 1 1 calc R U . . .
C1 C 0.3012(5) 0.6677(9) 0.9228(3) 0.133(3) Uani 1 1 d . . . . .
H1 H 0.302799 0.687914 0.895974 0.160 Uiso 1 1 calc R U . . .
C2 C 0.2922(5) 0.7243(8) 0.9547(3) 0.136(3) Uani 1 1 d . . . . .
H2 H 0.289126 0.780201 0.949194 0.164 Uiso 1 1 calc R U . . .
C3 C 0.2880(5) 0.6938(8) 0.9941(3) 0.130(3) Uani 1 1 d . . . . .
C4 C 0.2960(6) 0.6100(9) 0.9992(4) 0.146(3) Uani 1 1 d . . . . .
H4 H 0.292828 0.586523 1.025089 0.175 Uiso 1 1 calc R U . . .
C5 C 0.3083(6) 0.5617(9) 0.9679(4) 0.160(4) Uani 1 1 d . . . . .
H5 H 0.317675 0.506627 0.973485 0.192 Uiso 1 1 calc R U . . .
C6 C 0.2711(5) 0.7435(9) 1.0264(3) 0.137(3) Uani 1 1 d . . . . .
C7 C 0.2670(6) 0.8202(9) 1.0256(3) 0.144(3) Uani 1 1 d . . . . .
H7 H 0.274363 0.849282 1.002068 0.173 Uiso 1 1 calc R U . . .
C8 C 0.2473(8) 0.7842(9) 1.0985(4) 0.172(5) Uani 1 1 d . . . . .
C9 C 0.2389(8) 0.7829(10) 1.1386(4) 0.180(5) Uani 1 1 d . . . . .
C10 C 0.2396(8) 0.8143(10) 1.2138(4) 0.176(5) Uani 1 1 d . . . . .
H10 H 0.244414 0.841600 1.239606 0.211 Uiso 1 1 calc R U . . .
C11 C 0.2395(6) 0.7368(9) 1.2129(3) 0.141(3) Uani 1 1 d . . . . .
C12 C 0.2454(5) 0.6818(9) 1.2484(3) 0.136(3) Uani 1 1 d . . . . .
C13 C 0.2481(5) 0.6019(9) 1.2439(4) 0.143(3) Uani 1 1 d . . . . .
H13 H 0.243407 0.579041 1.217001 0.172 Uiso 1 1 calc R U . . .
C14 C 0.2581(5) 0.5522(9) 1.2793(3) 0.142(3) Uani 1 1 d . . . . .
H14 H 0.262478 0.496046 1.275744 0.170 Uiso 1 1 calc R U . . .
C15 C 0.2570(6) 0.6593(9) 1.3223(4) 0.142(3) Uani 1 1 d . . . . .
H15 H 0.259613 0.680477 1.349398 0.170 Uiso 1 1 calc R U . . .
C16 C 0.2483(5) 0.7127(8) 1.2894(3) 0.141(3) Uani 1 1 d . . . . .
H16 H 0.244278 0.768525 1.293900 0.170 Uiso 1 1 calc R U . . .
C17 C 0.0912(5) 0.5084(8) 0.7666(3) 0.130(3) Uani 1 1 d . . . . .
H17 H 0.093096 0.563146 0.758867 0.156 Uiso 1 1 calc R U . . .
C18 C 0.0806(5) 0.4490(8) 0.7365(3) 0.126(3) Uani 1 1 d . . . . .
H18 H 0.073616 0.464684 0.708251 0.151 Uiso 1 1 calc R U . . .
C19 C 0.0797(5) 0.3679(8) 0.7457(3) 0.125(3) Uani 1 1 d . . . . .
C20 C 0.0874(4) 0.3465(8) 0.7878(3) 0.129(2) Uani 1 1 d . . . . .
H20 H 0.087086 0.292281 0.796684 0.154 Uiso 1 1 calc R U . . .
C21 C 0.0956(5) 0.4096(8) 0.8152(3) 0.134(3) Uani 1 1 d . . . . .
H21 H 0.099478 0.396605 0.843734 0.161 Uiso 1 1 calc R U . . .
C22 C 0.0685(5) 0.3036(8) 0.7134(3) 0.133(3) Uani 1 1 d . . . . .
C23 C 0.0686(6) 0.2252(9) 0.7200(3) 0.151(4) Uani 1 1 d . . . . .
H23 H 0.076353 0.204486 0.747431 0.181 Uiso 1 1 calc R U . . .
C24 C 0.0577(6) 0.2374(9) 0.6423(3) 0.159(4) Uani 1 1 d . . . . .
C25 C 0.0644(7) 0.2244(9) 0.6032(3) 0.162(4) Uani 1 1 d . . . . .
C26 C 0.0891(9) 0.1606(10) 0.5357(4) 0.193(6) Uani 1 1 d . . . . .
H26 H 0.100090 0.123699 0.516177 0.232 Uiso 1 1 calc R U . . .
C27 C 0.0901(6) 0.2403(8) 0.5297(3) 0.148(4) Uani 1 1 d . . . . .
C28 C 0.1055(5) 0.2800(8) 0.4921(3) 0.119(3) Uani 1 1 d . . . . .
C29 C 0.1089(6) 0.2333(8) 0.4569(3) 0.142(3) Uani 1 1 d . . . . .
H29 H 0.102255 0.176954 0.456592 0.170 Uiso 1 1 calc R U . . .
C30 C 0.1227(6) 0.2749(8) 0.4220(3) 0.139(4) Uani 1 1 d . . . . .
H30 H 0.125027 0.244189 0.397991 0.167 Uiso 1 1 calc R U . . .
C31 C 0.1284(5) 0.3924(8) 0.4545(3) 0.127(3) Uani 1 1 d . . . . .
H31 H 0.135185 0.448660 0.453928 0.153 Uiso 1 1 calc R U . . .
C32 C 0.1155(5) 0.3600(7) 0.4895(3) 0.123(3) Uani 1 1 d . . . . .
H32 H 0.113436 0.393482 0.512555 0.147 Uiso 1 1 calc R U . . .
C33 C 0.5705(4) 0.8079(8) 0.4564(3) 0.132(3) Uani 1 1 d . . . . .
H33 H 0.568620 0.782868 0.482118 0.158 Uiso 1 1 calc R U . . .
C34 C 0.5687(5) 0.7611(8) 0.4224(3) 0.139(3) Uani 1 1 d . . . . .
H34 H 0.561637 0.705185 0.424625 0.166 Uiso 1 1 calc R U . . .
C35 C 0.5769(5) 0.7924(9) 0.3841(4) 0.141(3) Uani 1 1 d . . . . .
C36 C 0.5848(8) 0.8756(10) 0.3845(4) 0.184(5) Uani 1 1 d . . . . .
H36 H 0.590940 0.901229 0.359759 0.220 Uiso 1 1 calc R U . . .
C37 C 0.5840(7) 0.9223(9) 0.4188(4) 0.172(4) Uani 1 1 d . . . . .
H37 H 0.589988 0.978644 0.417316 0.206 Uiso 1 1 calc R U . . .
C38 C 0.5826(7) 0.7406(9) 0.3474(4) 0.159(4) Uani 1 1 d . . . . .
C39 C 0.5802(6) 0.6582(9) 0.3432(4) 0.156(3) Uani 1 1 d . . . . .
H39 H 0.575797 0.625334 0.366079 0.187 Uiso 1 1 calc R U . . .
C40 C 0.5868(6) 0.7076(8) 0.2702(4) 0.153(4) Uani 1 1 d . . . . .
C41 C 0.5886(6) 0.7156(10) 0.2305(4) 0.172(4) Uani 1 1 d . . . . .
C42 C 0.5880(6) 0.6880(9) 0.1530(4) 0.146(3) Uani 1 1 d . . . . .
H42 H 0.585545 0.662970 0.126772 0.175 Uiso 1 1 calc R U . . .
C43 C 0.5924(6) 0.7684(9) 0.1568(4) 0.141(3) Uani 1 1 d . . . . .
C44 C 0.5973(5) 0.8239(9) 0.1254(4) 0.138(3) Uani 1 1 d . . . . .
C45 C 0.5993(5) 0.7996(9) 0.0863(3) 0.140(3) Uani 1 1 d . . . . .
H45 H 0.601507 0.744327 0.079767 0.168 Uiso 1 1 calc R U . . .
C46 C 0.5978(5) 0.8614(9) 0.0546(4) 0.138(3) Uani 1 1 d . . . . .
H46 H 0.598018 0.844696 0.027018 0.166 Uiso 1 1 calc R U . . .
C47 C 0.5977(6) 0.9615(9) 0.1018(4) 0.151(3) Uani 1 1 d . . . . .
H47 H 0.598319 1.017121 0.108077 0.181 Uiso 1 1 calc R U . . .
C48 C 0.5982(7) 0.9064(9) 0.1336(4) 0.166(4) Uani 1 1 d . . . . .
H48 H 0.599266 0.924730 0.161101 0.199 Uiso 1 1 calc R U . . .
C49 C 0.2025(5) 0.6563(8) 0.8139(3) 0.127(3) Uani 1 1 d D . . . .
C50 C 0.2395(5) 0.6895(7) 0.7822(3) 0.130(3) Uani 1 1 d D . . . .
C51 C 0.3039(5) 0.6709(8) 0.7850(4) 0.150(4) Uani 1 1 d . . . . .
H51 H 0.325598 0.638016 0.806931 0.180 Uiso 1 1 calc R U . . .
C52 C 0.3372(7) 0.7014(9) 0.7548(4) 0.173(5) Uani 1 1 d . . . . .
H52 H 0.382007 0.690448 0.757062 0.207 Uiso 1 1 calc R U . . .
C53 C 0.3057(7) 0.7462(9) 0.7224(4) 0.158(4) Uani 1 1 d . . . . .
C54 C 0.2431(7) 0.7646(9) 0.7205(4) 0.168(4) Uani 1 1 d . . . . .
H54 H 0.221060 0.796729 0.698426 0.201 Uiso 1 1 calc R U . . .
C55 C 0.2102(6) 0.7366(8) 0.7510(3) 0.143(3) Uani 1 1 d . . . . .
H55 H 0.166292 0.751317 0.749601 0.171 Uiso 1 1 calc R U . . .
C56 C 0.3790(8) 0.7650(10) 0.6804(5) 0.207(5) Uani 1 1 d D U . . .
H56 H 0.408114 0.735701 0.700670 0.248 Uiso 1 1 calc R U . . .
C57 C 0.4033(8) 0.7954(9) 0.6432(4) 0.170(5) Uani 1 1 d . . . . .
C58 C 0.4711(8) 0.7869(11) 0.6505(5) 0.212(7) Uani 1 1 d . . . . .
H58 H 0.493377 0.765223 0.675921 0.255 Uiso 1 1 calc R U . . .
C59 C 0.5050(7) 0.8103(10) 0.6204(4) 0.193(6) Uani 1 1 d . . . . .
H59 H 0.549894 0.799831 0.623378 0.231 Uiso 1 1 calc R U . . .
C60 C 0.4701(5) 0.8508(7) 0.5847(3) 0.132(3) Uani 1 1 d . . . . .
C61 C 0.4048(6) 0.8535(8) 0.5784(4) 0.153(4) Uani 1 1 d . . . . .
H61 H 0.380189 0.873936 0.553331 0.184 Uiso 1 1 calc R U . . .
C62 C 0.3748(7) 0.8256(9) 0.6099(4) 0.171(5) Uani 1 1 d . . . . .
H62 H 0.329066 0.829806 0.605743 0.206 Uiso 1 1 calc R U . . .
C63 C 0.5048(5) 0.8879(7) 0.5540(3) 0.121(3) Uani 1 1 d . . . . .
C64 C 0.4236(6) 0.5139(9) 0.8753(4) 0.150(4) Uani 1 1 d . . . . .
C65 C 0.4953(5) 0.5293(8) 0.8751(4) 0.143(3) Uani 1 1 d . . . . .
C66 C 0.5097(6) 0.5581(9) 0.8380(4) 0.161(4) Uani 1 1 d . . . . .
H66 H 0.475650 0.568367 0.815120 0.193 Uiso 1 1 calc R U . . .
C67 C 0.5729(6) 0.5717(9) 0.8342(4) 0.167(5) Uani 1 1 d . . . . .
H67 H 0.581680 0.592687 0.809026 0.201 Uiso 1 1 calc R U . . .
C68 C 0.6219(6) 0.5557(9) 0.8656(4) 0.155(4) Uani 1 1 d . . . . .
C69 C 0.6084(5) 0.5307(8) 0.9021(4) 0.146(3) Uani 1 1 d . . . . .
H69 H 0.642647 0.524631 0.925319 0.175 Uiso 1 1 calc R U . . .
C70 C 0.5466(5) 0.5137(8) 0.9065(4) 0.142(3) Uani 1 1 d . . . . .
H70 H 0.539087 0.490966 0.931683 0.171 Uiso 1 1 calc R U . . .
C71 C 0.7302(6) 0.5403(9) 0.8802(5) 0.165(5) Uani 1 1 d D . . . .
H71 H 0.721474 0.509138 0.902686 0.198 Uiso 1 1 calc R U . . .
C72 C 0.7982(6) 0.5487(9) 0.8761(4) 0.161(4) Uani 1 1 d . . . . .
C73 C 0.8448(6) 0.5026(9) 0.8994(4) 0.169(5) Uani 1 1 d . . . . .
H73 H 0.833007 0.465214 0.918450 0.203 Uiso 1 1 calc R U . . .
C74 C 0.9082(5) 0.5091(8) 0.8959(4) 0.149(4) Uani 1 1 d . . . . .
H74 H 0.939355 0.475242 0.912169 0.179 Uiso 1 1 calc R U . . .
C75 C 0.9280(5) 0.5636(8) 0.8693(3) 0.134(3) Uani 1 1 d . . . . .
C76 C 0.8801(5) 0.6068(9) 0.8410(4) 0.163(5) Uani 1 1 d . . . . .
H76 H 0.891725 0.639536 0.819957 0.196 Uiso 1 1 calc R U . . .
C77 C 0.8155(6) 0.5995(9) 0.8453(4) 0.176(5) Uani 1 1 d . . . . .
H77 H 0.782894 0.628782 0.827341 0.211 Uiso 1 1 calc R U . . .
C78 C 0.9956(5) 0.5683(8) 0.8646(3) 0.131(3) Uani 1 1 d . . . . .
C79 C 0.7207(6) 1.0005(9) 0.5180(4) 0.148(4) Uani 1 1 d . . . . .
C80 C 0.7897(5) 1.0134(8) 0.5158(4) 0.141(4) Uani 1 1 d . . . . .
C81 C 0.8410(5) 0.9858(7) 0.5452(4) 0.140(3) Uani 1 1 d . . . . .
H81 H 0.832351 0.963782 0.570226 0.168 Uiso 1 1 calc R U . . .
C82 C 0.9038(5) 0.9890(8) 0.5396(4) 0.146(3) Uani 1 1 d . . . . .
H82 H 0.937368 0.965406 0.559411 0.175 Uiso 1 1 calc R U . . .
C83 C 0.9181(5) 1.0274(7) 0.5044(4) 0.147(4) Uani 1 1 d D . . . .
C84 C 0.8692(5) 1.0564(9) 0.4770(4) 0.165(5) Uani 1 1 d . . . . .
H84 H 0.878521 1.080296 0.452536 0.198 Uiso 1 1 calc R U . . .
C85 C 0.8017(5) 1.0538(9) 0.4819(4) 0.158(4) Uani 1 1 d . . . . .
H85 H 0.768206 1.078886 0.462687 0.190 Uiso 1 1 calc R U . . .
C86 C 0.9814(4) 1.0283(3) 0.49283(12) 0.159(4) Uani 0.5 1 d D . P A -2
H9 H 0.9868(6) 1.0724(5) 0.4756(3) 0.191 Uiso 0.5 1 d D U P . .
C87 C 0.2152(7) 0.4197(9) 0.9191(4) 0.148(4) Uani 1 1 d . . . . .
C93 C 0.1271(6) 0.3839(8) 0.9559(4) 0.235(4) Uani 1 1 d G U . . .
H93 H 0.097743 0.411504 0.935061 0.281 Uiso 1 1 calc R U . . .
C88 C 0.1919(7) 0.3779(8) 0.9532(3) 0.226(4) Uani 1 1 d G U . . .
C89 C 0.2348(5) 0.3376(8) 0.9838(4) 0.248(4) Uani 1 1 d G U . . .
H89 H 0.279095 0.333513 0.981880 0.297 Uiso 1 1 calc R U . . .
C90 C 0.2130(7) 0.3033(8) 1.0170(4) 0.260(5) Uani 1 1 d G U . . .
H90 H 0.242307 0.275710 1.037920 0.312 Uiso 1 1 calc R U . . .
C91 C 0.1482(8) 0.3093(8) 1.0198(3) 0.265(5) Uani 1 1 d G U . . .
C92 C 0.1052(5) 0.3496(9) 0.9892(4) 0.250(4) Uani 1 1 d G U . . .
H92 H 0.060955 0.353700 0.991102 0.300 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 O7 2.511(8) . ?
Cd1 O8 2.304(8) . ?
Cd1 O10 2.385(8) . ?
Cd1 O11 2.574(7) . ?
Cd1 O12 2.320(9) . ?
Cd1 N1 2.307(11) . ?
Cd1 N2 2.302(10) 4_565 ?
Cd2 O5 2.389(7) 1_455 ?
Cd2 O6 2.395(6) 1_455 ?
Cd2 O9 2.370(8) . ?
Cd2 O10 2.477(6) . ?
Cd2 O11 2.397(9) . ?
Cd2 N3 2.291(9) . ?
Cd2 N4 2.315(8) 4_566 ?
Cd3 O1 2.526(7) . ?
Cd3 O2 2.375(7) . ?
Cd3 O3 2.363(7) . ?
Cd3 O4 2.539(6) . ?
Cd3 O4 2.391(8) 3_676 ?
Cd3 N7 2.279(11) . ?
Cd3 N8 2.234(11) 4_576 ?
S1 C6 1.778(12) . ?
S1 C8 1.791(15) . ?
S2 C7 1.754(12) . ?
S2 C8 1.754(15) . ?
S3 C9 1.754(16) . ?
S3 C10 1.785(14) . ?
S4 C9 1.730(15) . ?
S4 C11 1.751(12) . ?
S5 C23 1.725(12) . ?
S5 C24 1.734(13) . ?
S6 C22 1.757(11) . ?
S6 C24 1.747(15) . ?
S7 C25 1.767(13) . ?
S7 C27 1.745(12) . ?
S8 C25 1.757(14) . ?
S8 C26 1.736(12) . ?
S9 C41 1.777(16) . ?
S9 C42 1.756(13) . ?
S10 C38 1.729(12) . ?
S10 C40 1.797(14) . ?
S11 C39 1.640(14) . ?
S11 C40 1.772(14) . ?
S12 C41 1.708(16) . ?
S12 C43 1.798(12) . ?
O1 C79 1.269(14) . ?
O2 C79 1.257(14) . ?
O3 C63 1.293(12) . ?
O4 C63 1.190(12) . ?
O5 C78 1.285(14) . ?
O6 C78 1.219(13) . ?
O7 C64 1.257(15) . ?
O8 C64 1.231(14) . ?
O9 C49 1.251(12) . ?
O10 C49 1.255(12) . ?
O11 C87 1.256(14) . ?
O12 C87 1.272(15) . ?
N1 C1 1.303(15) . ?
N1 C5 1.369(14) . ?
N2 C14 1.360(13) . ?
N2 C15 1.313(15) . ?
N3 C17 1.315(12) . ?
N3 C21 1.352(14) . ?
N4 C30 1.266(13) . ?
N4 C31 1.350(12) . ?
N5 C68 1.476(15) . ?
N5 C71 1.104(13) . ?
N6 C53 1.480(15) . ?
N6 C56 1.083(14) . ?
N7 C33 1.344(15) . ?
N7 C37 1.374(14) . ?
N8 C46 1.305(14) . ?
N8 C47 1.362(14) . ?
N9 C83 1.457(13) . ?
N9 H9 0.9500(10) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C91 1.639(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.451(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(14) . ?
C3 C4 1.414(16) . ?
C3 C6 1.445(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.284(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.364(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.295(17) . ?
C11 C12 1.470(17) . ?
C12 C13 1.342(16) . ?
C12 C16 1.434(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.413(16) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.385(16) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.387(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(15) . ?
C19 C20 1.410(13) . ?
C19 C22 1.496(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.325(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.340(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.346(18) . ?
C27 C28 1.491(15) . ?
C28 C29 1.408(13) . ?
C28 C32 1.357(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.420(14) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.343(13) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.359(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.405(13) . ?
C35 C36 1.399(18) . ?
C35 C38 1.506(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.320(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.349(16) . ?
C43 C44 1.406(17) . ?
C44 C45 1.355(14) . ?
C44 C48 1.401(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.463(16) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.392(18) . ?
C48 H48 0.9500 . ?
C49 C50 1.522(8) . ?
C50 C51 1.377(14) . ?
C50 C55 1.344(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.418(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.365(18) . ?
C53 C54 1.344(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.405(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.503(16) . ?
C57 C58 1.41(2) . ?
C57 C62 1.249(17) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.429(16) . ?
C60 C61 1.353(15) . ?
C60 C63 1.493(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.393(14) . ?
C62 H62 0.9500 . ?
C64 C65 1.537(17) . ?
C65 C66 1.396(17) . ?
C65 C70 1.369(15) . ?
C66 H66 0.9500 . ?
C66 C67 1.380(16) . ?
C67 H67 0.9500 . ?
C67 C68 1.341(16) . ?
C68 C69 1.353(16) . ?
C69 H69 0.9500 . ?
C69 C70 1.368(15) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.471(16) . ?
C72 C73 1.361(16) . ?
C72 C77 1.422(17) . ?
C73 H73 0.9500 . ?
C73 C74 1.369(15) . ?
C74 H74 0.9500 . ?
C74 C75 1.381(15) . ?
C75 C76 1.429(15) . ?
C75 C78 1.464(14) . ?
C76 H76 0.9500 . ?
C76 C77 1.402(15) . ?
C77 H77 0.9500 . ?
C79 C80 1.486(15) . ?
C80 C81 1.384(15) . ?
C80 C85 1.366(16) . ?
C81 H81 0.9500 . ?
C81 C82 1.373(15) . ?
C82 H82 0.9500 . ?
C82 C83 1.406(16) . ?
C83 C84 1.324(16) . ?
C83 C86 1.457(13) . ?
C84 H84 0.9500 . ?
C84 C85 1.464(14) . ?
C85 H85 0.9500 . ?
C86 H9 0.9500(10) . ?
C86 H9 0.9500(10) . ?
C87 C88 1.482(15) . ?
C93 H93 0.9500 . ?
C93 C88 1.3900 . ?
C93 C92 1.3900 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C92 H92 0.9500 . ?

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
O7 Cd1 O11 135.9(3) . . ?
O8 Cd1 O7 54.0(3) . . ?
O8 Cd1 O10 90.9(3) . . ?
O8 Cd1 O11 168.3(3) . . ?
O8 Cd1 O12 137.5(3) . . ?
O8 Cd1 N1 95.2(3) . . ?
O10 Cd1 O7 141.4(3) . . ?
O10 Cd1 O11 77.7(2) . . ?
O12 Cd1 O7 85.4(3) . . ?
O12 Cd1 O10 131.6(3) . . ?
O12 Cd1 O11 54.1(3) . . ?
N1 Cd1 O7 83.3(3) . . ?
N1 Cd1 O10 84.9(3) . . ?
N1 Cd1 O11 81.5(3) . . ?
N1 Cd1 O12 91.5(3) . . ?
N2 Cd1 O7 107.7(3) 4_565 . ?
N2 Cd1 O8 91.6(3) 4_565 . ?
N2 Cd1 O10 86.3(3) 4_565 . ?
N2 Cd1 O11 90.2(3) 4_565 . ?
N2 Cd1 O12 89.4(4) 4_565 . ?
N2 Cd1 N1 169.0(3) 4_565 . ?
O5 Cd2 O6 54.9(3) 1_455 1_455 ?
O5 Cd2 O10 139.9(3) 1_455 . ?
O5 Cd2 O11 140.3(3) 1_455 . ?
O6 Cd2 O10 163.3(3) 1_455 . ?
O6 Cd2 O11 85.4(3) 1_455 . ?
O9 Cd2 O5 86.8(3) . 1_455 ?
O9 Cd2 O6 141.6(3) . 1_455 ?
O9 Cd2 O10 53.5(3) . . ?
O9 Cd2 O11 132.8(2) . . ?
O11 Cd2 O10 79.4(3) . . ?
N3 Cd2 O5 89.1(3) . 1_455 ?
N3 Cd2 O6 85.1(3) . 1_455 ?
N3 Cd2 O9 92.2(3) . . ?
N3 Cd2 O10 87.2(3) . . ?
N3 Cd2 O11 87.5(3) . . ?
N3 Cd2 N4 166.7(3) . 4_566 ?
N4 Cd2 O5 87.2(3) 4_566 1_455 ?
N4 Cd2 O6 82.3(3) 4_566 1_455 ?
N4 Cd2 O9 100.4(3) 4_566 . ?
N4 Cd2 O10 103.8(3) 4_566 . ?
N4 Cd2 O11 87.2(3) 4_566 . ?
O1 Cd3 O4 138.5(2) . . ?
O2 Cd3 O1 53.5(3) . . ?
O2 Cd3 O4 87.9(3) . 3_676 ?
O2 Cd3 O4 166.1(3) . . ?
O3 Cd3 O1 87.8(3) . . ?
O3 Cd3 O2 140.9(3) . . ?
O3 Cd3 O4 130.8(2) . 3_676 ?
O3 Cd3 O4 52.4(2) . . ?
O4 Cd3 O1 138.6(3) 3_676 . ?
O4 Cd3 O4 78.5(3) 3_676 . ?
N7 Cd3 O1 103.5(3) . . ?
N7 Cd3 O2 90.1(3) . . ?
N7 Cd3 O3 95.1(3) . . ?
N7 Cd3 O4 89.1(3) . 3_676 ?
N7 Cd3 O4 92.6(3) . . ?
N8 Cd3 O1 81.5(3) 4_576 . ?
N8 Cd3 O2 88.1(3) 4_576 . ?
N8 Cd3 O3 91.0(3) 4_576 . ?
N8 Cd3 O4 83.1(3) 4_576 3_676 ?
N8 Cd3 O4 87.3(3) 4_576 . ?
N8 Cd3 N7 172.1(3) 4_576 . ?
C6 S1 C8 93.8(7) . . ?
C7 S2 C8 94.8(7) . . ?
C9 S3 C10 91.0(7) . . ?
C9 S4 C11 94.6(7) . . ?
C23 S5 C24 93.9(7) . . ?
C24 S6 C22 93.6(6) . . ?
C27 S7 C25 95.0(6) . . ?
C26 S8 C25 96.3(7) . . ?
C42 S9 C41 94.1(7) . . ?
C38 S10 C40 95.8(7) . . ?
C39 S11 C40 97.5(7) . . ?
C41 S12 C43 95.3(7) . . ?
C79 O1 Cd3 88.6(7) . . ?
C79 O2 Cd3 95.9(7) . . ?
C63 O3 Cd3 95.2(6) . . ?
Cd3 O4 Cd3 101.5(3) 3_676 . ?
C63 O4 Cd3 89.5(6) . . ?
C63 O4 Cd3 165.5(7) . 3_676 ?
C78 O5 Cd2 90.3(7) . 1_655 ?
C78 O6 Cd2 91.6(7) . 1_655 ?
C64 O7 Cd1 86.0(7) . . ?
C64 O8 Cd1 96.3(8) . . ?
C49 O9 Cd2 94.9(7) . . ?
Cd1 O10 Cd2 103.0(3) . . ?
C49 O10 Cd1 167.1(6) . . ?
C49 O10 Cd2 89.8(5) . . ?
Cd2 O11 Cd1 99.9(3) . . ?
C87 O11 Cd1 85.0(7) . . ?
C87 O11 Cd2 174.8(9) . . ?
C87 O12 Cd1 96.2(9) . . ?
C1 N1 Cd1 122.3(8) . . ?
C1 N1 C5 118.5(12) . . ?
C5 N1 Cd1 117.9(10) . . ?
C14 N2 Cd1 120.4(9) . 4_566 ?
C15 N2 Cd1 121.4(8) . 4_566 ?
C15 N2 C14 117.2(11) . . ?
C17 N3 Cd2 123.1(9) . . ?
C17 N3 C21 118.1(10) . . ?
C21 N3 Cd2 118.7(7) . . ?
C30 N4 Cd2 123.9(8) . 4_565 ?
C30 N4 C31 116.5(10) . . ?
C31 N4 Cd2 116.4(8) . 4_565 ?
C71 N5 C68 121.3(14) . . ?
C56 N6 C53 125.1(17) . . ?
C33 N7 Cd3 124.5(8) . . ?
C33 N7 C37 117.4(12) . . ?
C37 N7 Cd3 116.9(10) . . ?
C46 N8 Cd3 122.9(9) . 4_575 ?
C46 N8 C47 117.4(12) . . ?
C47 N8 Cd3 119.6(9) . 4_575 ?
C83 N9 H9 112.6(10) . . ?
H10A N10 H10B 120.0 . . ?
C91 N10 H10A 120.0 . . ?
C91 N10 H10B 120.0 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(11) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(13) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C4 116.0(12) . . ?
C2 C3 C6 122.4(13) . . ?
C4 C3 C6 121.4(11) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.9(12) . . ?
C5 C4 H4 119.1 . . ?
N1 C5 C4 121.7(14) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C3 C6 S1 116.3(11) . . ?
C7 C6 S1 118.0(10) . . ?
C7 C6 C3 125.5(12) . . ?
S2 C7 H7 120.4 . . ?
C6 C7 S2 119.2(10) . . ?
C6 C7 H7 120.4 . . ?
S2 C8 S1 114.1(6) . . ?
C9 C8 S1 120.8(12) . . ?
C9 C8 S2 125.2(12) . . ?
S4 C9 S3 117.0(7) . . ?
C8 C9 S3 122.8(12) . . ?
C8 C9 S4 120.2(12) . . ?
S3 C10 H10 119.9 . . ?
C11 C10 S3 120.2(11) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 S4 116.2(11) . . ?
C10 C11 C12 127.3(12) . . ?
C12 C11 S4 116.3(11) . . ?
C13 C12 C11 122.0(12) . . ?
C13 C12 C16 117.8(12) . . ?
C16 C12 C11 120.2(13) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(12) . . ?
C14 C13 H13 120.2 . . ?
N2 C14 C13 122.6(13) . . ?
N2 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
N2 C15 H15 118.0 . . ?
N2 C15 C16 124.0(12) . . ?
C16 C15 H15 118.0 . . ?
C12 C16 H16 120.7 . . ?
C15 C16 C12 118.6(13) . . ?
C15 C16 H16 120.7 . . ?
N3 C17 H17 120.4 . . ?
N3 C17 C18 119.2(12) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 118.3 . . ?
C17 C18 C19 123.4(11) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 C20 117.2(11) . . ?
C18 C19 C22 123.6(10) . . ?
C20 C19 C22 119.2(12) . . ?
C19 C20 H20 122.4 . . ?
C21 C20 C19 115.2(12) . . ?
C21 C20 H20 122.4 . . ?
N3 C21 C20 126.8(11) . . ?
N3 C21 H21 116.6 . . ?
C20 C21 H21 116.6 . . ?
C19 C22 S6 116.7(10) . . ?
C23 C22 S6 116.6(10) . . ?
C23 C22 C19 126.7(11) . . ?
S5 C23 H23 120.6 . . ?
C22 C23 S5 118.8(10) . . ?
C22 C23 H23 120.6 . . ?
S5 C24 S6 115.4(6) . . ?
C25 C24 S5 123.7(12) . . ?
C25 C24 S6 120.8(11) . . ?
S8 C25 S7 113.2(6) . . ?
C24 C25 S7 122.9(12) . . ?
C24 C25 S8 124.0(11) . . ?
S8 C26 H26 121.8 . . ?
C27 C26 S8 116.4(10) . . ?
C27 C26 H26 121.8 . . ?
C26 C27 S7 118.1(9) . . ?
C26 C27 C28 125.0(11) . . ?
C28 C27 S7 116.9(10) . . ?
C29 C28 C27 119.2(11) . . ?
C32 C28 C27 123.5(10) . . ?
C32 C28 C29 117.3(10) . . ?
C28 C29 H29 121.8 . . ?
C28 C29 C30 116.4(12) . . ?
C30 C29 H29 121.8 . . ?
N4 C30 C29 125.3(11) . . ?
N4 C30 H30 117.3 . . ?
C29 C30 H30 117.3 . . ?
N4 C31 H31 118.1 . . ?
C32 C31 N4 123.8(12) . . ?
C32 C31 H31 118.1 . . ?
C28 C32 H32 119.7 . . ?
C31 C32 C28 120.7(10) . . ?
C31 C32 H32 119.7 . . ?
N7 C33 H33 118.6 . . ?
N7 C33 C34 122.7(11) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 H34 118.8 . . ?
C33 C34 C35 122.4(13) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C38 123.2(13) . . ?
C36 C35 C34 113.2(12) . . ?
C36 C35 C38 123.4(11) . . ?
C35 C36 H36 118.2 . . ?
C37 C36 C35 123.5(13) . . ?
C37 C36 H36 118.2 . . ?
N7 C37 H37 119.8 . . ?
C36 C37 N7 120.5(14) . . ?
C36 C37 H37 119.8 . . ?
C35 C38 S10 114.4(11) . . ?
C39 C38 S10 115.6(11) . . ?
C39 C38 C35 130.0(11) . . ?
S11 C39 H39 120.2 . . ?
C38 C39 S11 119.6(10) . . ?
C38 C39 H39 120.2 . . ?
S11 C40 S10 111.1(7) . . ?
C41 C40 S10 121.0(12) . . ?
C41 C40 S11 127.8(12) . . ?
S12 C41 S9 116.3(7) . . ?
C40 C41 S9 121.3(13) . . ?
C40 C41 S12 122.3(13) . . ?
S9 C42 H42 120.8 . . ?
C43 C42 S9 118.3(10) . . ?
C43 C42 H42 120.8 . . ?
C42 C43 S12 115.6(11) . . ?
C42 C43 C44 126.9(12) . . ?
C44 C43 S12 117.4(11) . . ?
C45 C44 C43 121.3(14) . . ?
C45 C44 C48 118.4(14) . . ?
C48 C44 C43 120.3(12) . . ?
C44 C45 H45 121.2 . . ?
C44 C45 C46 117.6(13) . . ?
C46 C45 H45 121.2 . . ?
N8 C46 C45 124.0(12) . . ?
N8 C46 H46 118.0 . . ?
C45 C46 H46 118.0 . . ?
N8 C47 H47 119.0 . . ?
N8 C47 C48 122.1(14) . . ?
C48 C47 H47 119.0 . . ?
C44 C48 H48 119.8 . . ?
C47 C48 C44 120.4(14) . . ?
C47 C48 H48 119.8 . . ?
O9 C49 O10 121.3(8) . . ?
O9 C49 C50 119.5(10) . . ?
O10 C49 C50 118.9(10) . . ?
C51 C50 C49 120.0(11) . . ?
C55 C50 C49 120.9(10) . . ?
C55 C50 C51 119.1(9) . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C52 119.1(12) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(13) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 N6 128.0(13) . . ?
C54 C53 N6 112.7(14) . . ?
C54 C53 C52 119.2(12) . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.5(14) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 C54 121.3(12) . . ?
C50 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
N6 C56 H56 117.9 . . ?
N6 C56 C57 124.2(18) . . ?
C57 C56 H56 117.9 . . ?
C58 C57 C56 108.8(14) . . ?
C62 C57 C56 131.8(15) . . ?
C62 C57 C58 119.3(12) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.8(14) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 121.1 . . ?
C58 C59 C60 117.7(14) . . ?
C60 C59 H59 121.1 . . ?
C59 C60 C63 120.7(11) . . ?
C61 C60 C59 119.3(10) . . ?
C61 C60 C63 120.0(10) . . ?
C60 C61 H61 121.0 . . ?
C60 C61 C62 118.0(12) . . ?
C62 C61 H61 121.0 . . ?
C57 C62 C61 125.1(15) . . ?
C57 C62 H62 117.5 . . ?
C61 C62 H62 117.5 . . ?
O3 C63 C60 115.8(10) . . ?
O4 C63 O3 121.6(9) . . ?
O4 C63 C60 122.5(10) . . ?
O7 C64 C65 116.6(12) . . ?
O8 C64 O7 123.6(12) . . ?
O8 C64 C65 119.7(13) . . ?
C66 C65 C64 116.2(11) . . ?
C70 C65 C64 126.8(13) . . ?
C70 C65 C66 117.0(11) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(12) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 120.9(14) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 N5 118.7(13) . . ?
C67 C68 C69 118.7(12) . . ?
C69 C68 N5 122.6(12) . . ?
C68 C69 H69 119.1 . . ?
C68 C69 C70 121.7(12) . . ?
C70 C69 H69 119.1 . . ?
C65 C70 H70 119.7 . . ?
C69 C70 C65 120.6(13) . . ?
C69 C70 H70 119.7 . . ?
N5 C71 H71 117.5 . . ?
N5 C71 C72 125.0(15) . . ?
C72 C71 H71 117.5 . . ?
C73 C72 C71 120.3(13) . . ?
C73 C72 C77 118.8(12) . . ?
C77 C72 C71 120.7(12) . . ?
C72 C73 H73 119.4 . . ?
C72 C73 C74 121.3(13) . . ?
C74 C73 H73 119.4 . . ?
C73 C74 H74 119.2 . . ?
C73 C74 C75 121.7(12) . . ?
C75 C74 H74 119.2 . . ?
C74 C75 C76 118.8(10) . . ?
C74 C75 C78 121.3(11) . . ?
C76 C75 C78 119.1(11) . . ?
C75 C76 H76 121.0 . . ?
C77 C76 C75 118.1(12) . . ?
C77 C76 H76 121.0 . . ?
C72 C77 H77 119.7 . . ?
C76 C77 C72 120.7(12) . . ?
C76 C77 H77 119.7 . . ?
O5 C78 Cd2 61.5(6) . 1_655 ?
O5 C78 C75 119.1(12) . . ?
O6 C78 Cd2 61.8(6) . 1_655 ?
O6 C78 O5 123.3(10) . . ?
O6 C78 C75 117.6(11) . . ?
C75 C78 Cd2 177.9(8) . 1_655 ?
O1 C79 C80 119.0(12) . . ?
O2 C79 O1 122.0(11) . . ?
O2 C79 C80 118.5(11) . . ?
C81 C80 C79 123.9(12) . . ?
C85 C80 C79 116.7(11) . . ?
C85 C80 C81 119.4(11) . . ?
C80 C81 H81 118.7 . . ?
C82 C81 C80 122.6(12) . . ?
C82 C81 H81 118.7 . . ?
C81 C82 H82 120.2 . . ?
C81 C82 C83 119.5(12) . . ?
C83 C82 H82 120.2 . . ?
C82 C83 N9 124.9(11) . . ?
C82 C83 C86 124.9(11) . . ?
C84 C83 N9 116.8(11) . . ?
C84 C83 C82 117.7(11) . . ?
C84 C83 C86 116.8(11) . . ?
C83 C84 H84 118.0 . . ?
C83 C84 C85 124.0(13) . . ?
C85 C84 H84 118.0 . . ?
C80 C85 C84 116.2(12) . . ?
C80 C85 H85 121.9 . . ?
C84 C85 H85 121.9 . . ?
C83 C86 H9 112.6(10) . . ?
H9 C86 C83 112.6(10) . . ?
H9 C86 H9 0.0(7) . . ?
O11 C87 O12 124.4(13) . . ?
O11 C87 C88 124.9(12) . . ?
O12 C87 C88 110.1(13) . . ?
C88 C93 H93 120.0 . . ?
C88 C93 C92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C88 C87 119.2(11) . . ?
C93 C88 C89 120.0 . . ?
C89 C88 C87 120.7(11) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 N10 130.5(12) . . ?
C92 C91 N10 109.5(12) . . ?
C92 C91 C90 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O7 C64 O8 -3.3(15) . . . . ?
Cd1 O7 C64 C65 176.2(11) . . . . ?
Cd1 O8 C64 O7 3.6(16) . . . . ?
Cd1 O8 C64 C65 -175.8(10) . . . . ?
Cd1 O10 C49 O9 -177(3) . . . . ?
Cd1 O10 C49 C50 9(4) . . . . ?
Cd1 O11 C87 O12 -5.4(13) . . . . ?
Cd1 O11 C87 C88 164.7(13) . . . . ?
Cd1 O12 C87 O11 6.0(14) . . . . ?
Cd1 O12 C87 C88 -165.4(9) . . . . ?
Cd1 N1 C1 C2 163.4(7) . . . . ?
Cd1 N1 C5 C4 -159.9(10) . . . . ?
Cd1 N2 C14 C13 -169.9(8) 4_566 . . . ?
Cd1 N2 C15 C16 168.6(8) 4_566 . . . ?
Cd2 O5 C78 O6 1.3(12) 1_655 . . . ?
Cd2 O5 C78 C75 177.7(10) 1_655 . . . ?
Cd2 O6 C78 O5 -1.3(12) 1_655 . . . ?
Cd2 O6 C78 C75 -177.8(9) 1_655 . . . ?
Cd2 O9 C49 O10 -6.6(12) . . . . ?
Cd2 O9 C49 C50 167.5(9) . . . . ?
Cd2 O10 C49 O9 6.3(11) . . . . ?
Cd2 O10 C49 C50 -167.8(9) . . . . ?
Cd2 N3 C17 C18 176.4(7) . . . . ?
Cd2 N3 C21 C20 -174.2(8) . . . . ?
Cd2 N4 C30 C29 -159.5(9) 4_565 . . . ?
Cd2 N4 C31 C32 161.0(8) 4_565 . . . ?
Cd3 O1 C79 O2 -1.6(15) . . . . ?
Cd3 O1 C79 C80 -173.1(12) . . . . ?
Cd3 O2 C79 O1 1.7(16) . . . . ?
Cd3 O2 C79 C80 173.2(11) . . . . ?
Cd3 O3 C63 O4 11.8(12) . . . . ?
Cd3 O3 C63 C60 -167.6(8) . . . . ?
Cd3 O4 C63 O3 -10.9(11) . . . . ?
Cd3 O4 C63 O3 -151(3) 3_676 . . . ?
Cd3 O4 C63 C60 168.4(10) . . . . ?
Cd3 O4 C63 C60 29(4) 3_676 . . . ?
Cd3 N7 C33 C34 -173.1(7) . . . . ?
Cd3 N7 C37 C36 171.5(12) . . . . ?
Cd3 N8 C46 C45 -176.7(7) 4_575 . . . ?
Cd3 N8 C47 C48 176.0(10) 4_575 . . . ?
S1 C6 C7 S2 -2.5(15) . . . . ?
S1 C8 C9 S3 176.6(9) . . . . ?
S1 C8 C9 S4 -2(2) . . . . ?
S2 C8 C9 S3 -3(2) . . . . ?
S2 C8 C9 S4 179.1(9) . . . . ?
S3 C10 C11 S4 6.2(18) . . . . ?
S3 C10 C11 C12 -179.1(9) . . . . ?
S4 C11 C12 C13 -1.7(15) . . . . ?
S4 C11 C12 C16 178.5(8) . . . . ?
S5 C24 C25 S7 -177.5(8) . . . . ?
S5 C24 C25 S8 3(2) . . . . ?
S6 C22 C23 S5 -1.5(15) . . . . ?
S6 C24 C25 S7 -0.4(18) . . . . ?
S6 C24 C25 S8 -179.8(8) . . . . ?
S7 C27 C28 C29 -167.7(9) . . . . ?
S7 C27 C28 C32 11.2(16) . . . . ?
S8 C26 C27 S7 1(2) . . . . ?
S8 C26 C27 C28 -177.6(10) . . . . ?
S9 C42 C43 S12 0.6(14) . . . . ?
S9 C42 C43 C44 176.5(9) . . . . ?
S10 C38 C39 S11 -0.9(17) . . . . ?
S10 C40 C41 S9 177.4(7) . . . . ?
S10 C40 C41 S12 1.4(17) . . . . ?
S11 C40 C41 S9 2.1(19) . . . . ?
S11 C40 C41 S12 -173.9(8) . . . . ?
S12 C43 C44 C45 174.5(9) . . . . ?
S12 C43 C44 C48 -7.4(16) . . . . ?
O1 C79 C80 C81 -12(2) . . . . ?
O1 C79 C80 C85 166.8(13) . . . . ?
O2 C79 C80 C81 176.4(13) . . . . ?
O2 C79 C80 C85 -5(2) . . . . ?
O7 C64 C65 C66 162.0(13) . . . . ?
O7 C64 C65 C70 -14(2) . . . . ?
O8 C64 C65 C66 -18.5(19) . . . . ?
O8 C64 C65 C70 165.2(13) . . . . ?
O9 C49 C50 C51 172.0(11) . . . . ?
O9 C49 C50 C55 -8.5(17) . . . . ?
O10 C49 C50 C51 -13.8(17) . . . . ?
O10 C49 C50 C55 165.7(11) . . . . ?
O11 C87 C88 C93 18.9(18) . . . . ?
O11 C87 C88 C89 -156.8(11) . . . . ?
O12 C87 C88 C93 -169.7(9) . . . . ?
O12 C87 C88 C89 14.5(16) . . . . ?
N1 C1 C2 C3 -1.8(15) . . . . ?
N2 C15 C16 C12 -1.2(18) . . . . ?
N3 C17 C18 C19 -2.5(16) . . . . ?
N4 C31 C32 C28 0.0(17) . . . . ?
N5 C68 C69 C70 -174.4(12) . . . . ?
N5 C71 C72 C73 -169.2(19) . . . . ?
N5 C71 C72 C77 5(3) . . . . ?
N6 C53 C54 C55 174.5(12) . . . . ?
N6 C56 C57 C58 168(2) . . . . ?
N6 C56 C57 C62 -11(3) . . . . ?
N7 C33 C34 C35 5.8(16) . . . . ?
N8 C47 C48 C44 0(2) . . . . ?
N9 C83 C84 C85 174.5(11) . . . . ?
N10 C91 C92 C93 -179.1(12) . . . . ?
C1 N1 C5 C4 7.2(18) . . . . ?
C1 C2 C3 C4 2.7(14) . . . . ?
C1 C2 C3 C6 -172.2(9) . . . . ?
C2 C3 C4 C5 1.1(17) . . . . ?
C2 C3 C6 S1 173.7(7) . . . . ?
C2 C3 C6 C7 -10.3(18) . . . . ?
C3 C4 C5 N1 -6(2) . . . . ?
C3 C6 C7 S2 -178.4(8) . . . . ?
C4 C3 C6 S1 -0.9(14) . . . . ?
C4 C3 C6 C7 175.1(12) . . . . ?
C5 N1 C1 C2 -3.1(16) . . . . ?
C6 S1 C8 S2 2.9(9) . . . . ?
C6 S1 C8 C9 -176.5(14) . . . . ?
C6 C3 C4 C5 176.1(11) . . . . ?
C7 S2 C8 S1 -3.8(10) . . . . ?
C7 S2 C8 C9 175.5(15) . . . . ?
C8 S1 C6 C3 176.0(9) . . . . ?
C8 S1 C6 C7 -0.3(12) . . . . ?
C8 S2 C7 C6 3.9(13) . . . . ?
C9 S3 C10 C11 -9.3(15) . . . . ?
C9 S4 C11 C10 0.7(13) . . . . ?
C9 S4 C11 C12 -174.6(10) . . . . ?
C10 S3 C9 S4 9.4(11) . . . . ?
C10 S3 C9 C8 -168.9(15) . . . . ?
C10 C11 C12 C13 -176.4(15) . . . . ?
C10 C11 C12 C16 4(2) . . . . ?
C11 S4 C9 S3 -7.3(10) . . . . ?
C11 S4 C9 C8 171.0(14) . . . . ?
C11 C12 C13 C14 175.8(10) . . . . ?
C11 C12 C16 C15 -177.0(10) . . . . ?
C12 C13 C14 N2 3.6(17) . . . . ?
C13 C12 C16 C15 3.2(16) . . . . ?
C14 N2 C15 C16 0.3(18) . . . . ?
C15 N2 C14 C13 -1.4(16) . . . . ?
C16 C12 C13 C14 -4.3(17) . . . . ?
C17 N3 C21 C20 2.3(17) . . . . ?
C17 C18 C19 C20 2.6(15) . . . . ?
C17 C18 C19 C22 -179.7(10) . . . . ?
C18 C19 C20 C21 -0.4(14) . . . . ?
C18 C19 C22 S6 -0.4(14) . . . . ?
C18 C19 C22 C23 178.3(12) . . . . ?
C19 C20 C21 N3 -2.0(16) . . . . ?
C19 C22 C23 S5 179.8(8) . . . . ?
C20 C19 C22 S6 177.2(7) . . . . ?
C20 C19 C22 C23 -4.1(17) . . . . ?
C21 N3 C17 C18 0.1(15) . . . . ?
C22 S6 C24 S5 12.1(9) . . . . ?
C22 S6 C24 C25 -165.2(12) . . . . ?
C22 C19 C20 C21 -178.2(9) . . . . ?
C23 S5 C24 S6 -12.8(9) . . . . ?
C23 S5 C24 C25 164.4(13) . . . . ?
C24 S5 C23 C22 8.6(12) . . . . ?
C24 S6 C22 C19 172.4(8) . . . . ?
C24 S6 C22 C23 -6.4(11) . . . . ?
C25 S7 C27 C26 4.9(15) . . . . ?
C25 S7 C27 C28 -176.0(10) . . . . ?
C25 S8 C26 C27 -7.0(16) . . . . ?
C26 S8 C25 S7 10.0(10) . . . . ?
C26 S8 C25 C24 -170.6(14) . . . . ?
C26 C27 C28 C29 11(2) . . . . ?
C26 C27 C28 C32 -169.8(15) . . . . ?
C27 S7 C25 S8 -9.3(9) . . . . ?
C27 S7 C25 C24 171.3(13) . . . . ?
C27 C28 C29 C30 179.1(11) . . . . ?
C27 C28 C32 C31 -179.2(10) . . . . ?
C28 C29 C30 N4 0.2(19) . . . . ?
C29 C28 C32 C31 -0.2(16) . . . . ?
C30 N4 C31 C32 0.3(16) . . . . ?
C31 N4 C30 C29 -0.5(18) . . . . ?
C32 C28 C29 C30 0.1(16) . . . . ?
C33 N7 C37 C36 3.9(19) . . . . ?
C33 C34 C35 C36 -2.0(17) . . . . ?
C33 C34 C35 C38 173.0(11) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C34 C35 C38 S10 179.6(9) . . . . ?
C34 C35 C38 C39 1(2) . . . . ?
C35 C36 C37 N7 -1(2) . . . . ?
C35 C38 C39 S11 177.7(11) . . . . ?
C36 C35 C38 S10 -5.9(18) . . . . ?
C36 C35 C38 C39 175.4(15) . . . . ?
C37 N7 C33 C34 -6.5(16) . . . . ?
C38 S10 C40 S11 -6.9(8) . . . . ?
C38 S10 C40 C41 177.2(12) . . . . ?
C38 C35 C36 C37 -175.4(14) . . . . ?
C39 S11 C40 S10 6.6(8) . . . . ?
C39 S11 C40 C41 -177.8(13) . . . . ?
C40 S10 C38 C35 -174.0(10) . . . . ?
C40 S10 C38 C39 4.9(13) . . . . ?
C40 S11 C39 C38 -3.7(13) . . . . ?
C41 S9 C42 C43 2.8(11) . . . . ?
C41 S12 C43 C42 -3.8(11) . . . . ?
C41 S12 C43 C44 179.9(10) . . . . ?
C42 S9 C41 S12 -5.5(9) . . . . ?
C42 S9 C41 C40 178.2(12) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C42 C43 C44 C48 176.8(13) . . . . ?
C43 S12 C41 S9 5.8(9) . . . . ?
C43 S12 C41 C40 -178.0(12) . . . . ?
C43 C44 C45 C46 174.0(10) . . . . ?
C43 C44 C48 C47 -174.7(12) . . . . ?
C44 C45 C46 N8 1.6(17) . . . . ?
C45 C44 C48 C47 3(2) . . . . ?
C46 N8 C47 C48 -2.5(17) . . . . ?
C47 N8 C46 C45 1.8(16) . . . . ?
C48 C44 C45 C46 -4.1(17) . . . . ?
C49 C50 C51 C52 179.0(11) . . . . ?
C49 C50 C55 C54 -177.1(12) . . . . ?
C50 C51 C52 C53 -2(2) . . . . ?
C51 C50 C55 C54 2.5(19) . . . . ?
C51 C52 C53 N6 -171.8(14) . . . . ?
C51 C52 C53 C54 3(2) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 N6 C56 C57 -178.7(13) . . . . ?
C53 C54 C55 C50 -2(2) . . . . ?
C55 C50 C51 C52 -0.5(19) . . . . ?
C56 N6 C53 C52 -3(3) . . . . ?
C56 N6 C53 C54 -179(2) . . . . ?
C56 C57 C58 C59 179.5(16) . . . . ?
C56 C57 C62 C61 177.9(15) . . . . ?
C57 C58 C59 C60 7(3) . . . . ?
C58 C57 C62 C61 -1(3) . . . . ?
C58 C59 C60 C61 -10(2) . . . . ?
C58 C59 C60 C63 171.3(14) . . . . ?
C59 C60 C61 C62 8(2) . . . . ?
C59 C60 C63 O3 12.0(18) . . . . ?
C59 C60 C63 O4 -167.4(13) . . . . ?
C60 C61 C62 C57 -3(3) . . . . ?
C61 C60 C63 O3 -166.4(11) . . . . ?
C61 C60 C63 O4 14.2(19) . . . . ?
C62 C57 C58 C59 -1(3) . . . . ?
C63 C60 C61 C62 -173.4(12) . . . . ?
C64 C65 C66 C67 -178.2(13) . . . . ?
C64 C65 C70 C69 -179.9(12) . . . . ?
C65 C66 C67 C68 2(2) . . . . ?
C66 C65 C70 C69 3.9(19) . . . . ?
C66 C67 C68 N5 176.8(13) . . . . ?
C66 C67 C68 C69 -4(2) . . . . ?
C67 C68 C69 C70 7(2) . . . . ?
C68 N5 C71 C72 179.9(13) . . . . ?
C68 C69 C70 C65 -7(2) . . . . ?
C70 C65 C66 C67 -2(2) . . . . ?
C71 N5 C68 C67 -163.1(18) . . . . ?
C71 N5 C68 C69 18(3) . . . . ?
C71 C72 C73 C74 179.6(15) . . . . ?
C71 C72 C77 C76 -179.3(14) . . . . ?
C72 C73 C74 C75 1(2) . . . . ?
C73 C72 C77 C76 -5(3) . . . . ?
C73 C74 C75 C76 -8(2) . . . . ?
C73 C74 C75 C78 -177.9(12) . . . . ?
C74 C75 C76 C77 8(2) . . . . ?
C74 C75 C78 O5 -173.0(12) . . . . ?
C74 C75 C78 O6 3.6(18) . . . . ?
C75 C76 C77 C72 -2(2) . . . . ?
C76 C75 C78 O5 17.2(18) . . . . ?
C76 C75 C78 O6 -166.2(12) . . . . ?
C77 C72 C73 C74 5(2) . . . . ?
C78 C75 C76 C77 178.1(13) . . . . ?
C79 C80 C81 C82 170.9(12) . . . . ?
C79 C80 C85 C84 -171.6(12) . . . . ?
C80 C81 C82 C83 5.3(19) . . . . ?
C81 C80 C85 C84 7(2) . . . . ?
C81 C82 C83 N9 -173.8(10) . . . . ?
C81 C82 C83 C84 -2.7(19) . . . . ?
C81 C82 C83 C86 -173.8(10) . . . . ?
C82 C83 C84 C85 3(2) . . . . ?
C82 C83 C86 H9 -156.6(13) . . . . ?
C83 C84 C85 C80 -5(2) . . . . ?
C84 C83 C86 H9 32.2(11) . . . . ?
C85 C80 C81 C82 -8(2) . . . . ?
C86 C83 C84 C85 174.5(11) . . . . ?
C87 C88 C89 C90 175.7(13) . . . . ?
C93 C88 C89 C90 0.0 . . . . ?
C88 C93 C92 C91 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 N10 178.9(14) . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C92 C93 C88 C87 -175.8(13) . . . . ?
C92 C93 C88 C89 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.628 -0.776 -0.702 3597.3 715.5 ?
2 0.000 0.500 0.000 32.2 0.0 ?
3 0.000 0.500 0.500 32.2 0.0 ?
4 0.200 0.500 0.020 7.3 0.0 ?
5 0.200 0.500 0.520 7.3 0.0 ?
6 0.800 0.500 0.480 7.3 0.0 ?
7 0.800 0.500 0.980 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

# start Validation Reply Form
_vrf_PLAT026_schiff_py2ttf_cd_2_a 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check 
RESPONSE: The selected crystal was a thin and poorly diffracting plate, and
diffracted out to only relatively low (small angle) resolution. Subsequently,
to improve the overall quality of the model, a SHEL command was used to
truncate the data to below 0.8 A resolution.
;
_vrf_PLAT084_schiff_py2ttf_cd_2_a 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: The selected crystal was a thin and poorly diffracting plate, and
diffracted out to only relatively low (small angle) resolution. Subsequently, 
attempts to perform a data integration across any high resolution lead to a 
poor estimate in the integrated reflection intensities and thus elevated
R-factors. There was no indication of unresolved twinning or disorder present.
;
# end Validation Reply Form

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Light-sensitive
