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

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

data_d20632
_database_code_depnum_ccdc_archive 'CCDC 2024797'
loop_
_audit_author_name
_audit_author_address
'Yen-Hsiang Liu'
;Department of Chemistry, Fu Jen Catholic University
Taiwan
;
_audit_update_record             
;
2020-08-22 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H52 Cd4 O22 S4'
_chemical_formula_sum            'C72 H52 Cd4 O22 S4'
_chemical_formula_weight         1846.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   14.3290(9)
_cell_length_b                   5.8217(4)
_cell_length_c                   18.5725(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.903(2)
_cell_angle_gamma                90.00
_cell_volume                     1545.71(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6594
_cell_measurement_theta_min      2.198
_cell_measurement_theta_max      25.023

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22327
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5383
_reflns_number_gt                4547
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0086P)²+1.3771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         5383
_refine_ls_number_parameters     460
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6447(4) 0.6963(12) 0.6515(3) 0.0212(16) Uani 1 1 d . . .
C2 C 0.6317(4) 0.6295(11) 0.7279(3) 0.0154(14) Uani 1 1 d . . .
C3 C 0.6610(4) 0.7804(11) 0.7831(3) 0.0179(15) Uani 1 1 d . . .
H3 H 0.6850 0.9272 0.7718 0.021 Uiso 1 1 calc R . .
C4 C 0.6553(4) 0.7164(10) 0.8548(3) 0.0193(15) Uani 1 1 d . . .
H4 H 0.6758 0.8199 0.8921 0.023 Uiso 1 1 calc R . .
C5 C 0.6198(4) 0.5018(10) 0.8727(3) 0.0145(14) Uani 1 1 d . . .
C6 C 0.5879(3) 0.3537(14) 0.8171(3) 0.0187(14) Uani 1 1 d . . .
H6 H 0.5617 0.2092 0.8283 0.022 Uiso 1 1 calc R . .
C7 C 0.5945(4) 0.4176(13) 0.7452(3) 0.0198(16) Uani 1 1 d . . .
H7 H 0.5734 0.3153 0.7077 0.024 Uiso 1 1 calc R . .
C8 C 0.6172(4) 0.4328(10) 0.9491(3) 0.0121(15) Uani 1 1 d . . .
C9 C 0.5858(4) 0.2350(10) 0.9774(3) 0.0169(14) Uani 1 1 d . . .
H9 H 0.5630 0.1095 0.9486 0.020 Uiso 1 1 calc R . .
C10 C 0.5899(4) 0.2327(11) 1.0538(3) 0.0167(15) Uani 1 1 d . . .
H10 H 0.5711 0.1055 1.0814 0.020 Uiso 1 1 calc R . .
C11 C 0.6240(4) 0.4332(9) 1.0837(3) 0.0130(15) Uani 1 1 d . . .
C12 C 0.6346(4) 0.5026(11) 1.1599(3) 0.0164(14) Uani 1 1 d . . .
C13 C 0.6028(3) 0.3588(15) 1.2142(3) 0.0199(14) Uani 1 1 d . . .
H13 H 0.5743 0.2159 1.2014 0.024 Uiso 1 1 calc R . .
C14 C 0.6126(4) 0.4240(12) 1.2864(3) 0.0236(18) Uani 1 1 d . . .
H14 H 0.5911 0.3253 1.3225 0.028 Uiso 1 1 calc R . .
C15 C 0.6536(4) 0.6324(11) 1.3059(3) 0.0186(14) Uani 1 1 d . . .
C16 C 0.6648(4) 0.7077(11) 1.3827(3) 0.0188(15) Uani 1 1 d . . .
C17 C 0.6830(4) 0.7779(11) 1.2525(3) 0.0179(15) Uani 1 1 d . . .
H17 H 0.7095 0.9229 1.2655 0.021 Uiso 1 1 calc R . .
C18 C 0.6741(4) 0.7139(11) 1.1809(3) 0.0211(15) Uani 1 1 d . . .
H18 H 0.6952 0.8149 1.1452 0.025 Uiso 1 1 calc R . .
C19 C 0.9103(4) 0.1848(10) 0.4038(3) 0.0163(14) Uani 1 1 d . . .
C20 C 0.8977(4) 0.1185(11) 0.3267(3) 0.0138(13) Uani 1 1 d . . .
C21 C 0.9223(3) -0.0972(14) 0.3045(3) 0.0148(13) Uani 1 1 d . . .
H21 H 0.9432 -0.2087 0.3393 0.018 Uiso 1 1 calc R . .
C22 C 0.9167(4) -0.1534(13) 0.2317(3) 0.0186(15) Uani 1 1 d . . .
H22 H 0.9352 -0.3022 0.2173 0.022 Uiso 1 1 calc R . .
C23 C 0.8845(4) 0.0043(11) 0.1795(3) 0.0156(14) Uani 1 1 d . . .
C24 C 0.8547(4) 0.2196(10) 0.2021(3) 0.0162(14) Uani 1 1 d . . .
H24 H 0.8295 0.3274 0.1677 0.019 Uiso 1 1 calc R . .
C25 C 0.8620(4) 0.2768(11) 0.2756(3) 0.0161(14) Uani 1 1 d . . .
H25 H 0.8426 0.4242 0.2906 0.019 Uiso 1 1 calc R . .
C26 C 0.8842(4) -0.0619(10) 0.1034(3) 0.0143(16) Uani 1 1 d . . .
C27 C 0.9157(4) -0.2609(11) 0.0749(3) 0.0178(15) Uani 1 1 d . . .
H27 H 0.9388 -0.3865 0.1035 0.021 Uiso 1 1 calc R . .
C28 C 0.9107(4) -0.2622(11) -0.0017(3) 0.0172(15) Uani 1 1 d . . .
H28 H 0.9301 -0.3888 -0.0293 0.021 Uiso 1 1 calc R . .
C29 C 0.8754(4) -0.0646(9) -0.0320(3) 0.0120(15) Uani 1 1 d . . .
C30 C 0.8675(4) -0.0027(11) -0.1080(3) 0.0137(14) Uani 1 1 d . . .
C31 C 0.8983(3) -0.1479(14) -0.1606(3) 0.0157(14) Uani 1 1 d . . .
H31 H 0.9215 -0.2957 -0.1470 0.019 Uiso 1 1 calc R . .
C32 C 0.8963(4) -0.0834(12) -0.2321(3) 0.0175(15) Uani 1 1 d . . .
H32 H 0.9176 -0.1872 -0.2669 0.021 Uiso 1 1 calc R . .
C33 C 0.8636(4) 0.1304(10) -0.2537(3) 0.0141(13) Uani 1 1 d . . .
C34 C 0.8715(4) 0.2149(11) -0.3283(4) 0.0176(15) Uani 1 1 d . . .
C35 C 0.8296(4) 0.2800(10) -0.2018(3) 0.0173(14) Uani 1 1 d . . .
H35 H 0.8056 0.4266 -0.2159 0.021 Uiso 1 1 calc R . .
C36 C 0.8314(4) 0.2116(11) -0.1298(3) 0.0197(15) Uani 1 1 d . . .
H36 H 0.8078 0.3118 -0.0950 0.024 Uiso 1 1 calc R . .
Cd1 Cd 0.67743(3) 0.87035(9) 0.51899(2) 0.01588(11) Uani 1 1 d . . .
Cd2 Cd 0.89835(3) 0.38674(9) 0.54164(2) 0.01521(11) Uani 1 1 d . . .
O1 O 0.6777(3) 0.8919(12) 0.6395(2) 0.0278(10) Uani 1 1 d . . .
O2 O 0.6232(3) 0.5567(8) 0.6007(2) 0.0261(11) Uani 1 1 d . . .
O3 O 0.6387(3) 0.5706(8) 1.4317(2) 0.0242(11) Uani 1 1 d . . .
O4 O 0.6978(3) 0.8998(12) 1.3987(2) 0.0304(11) Uani 1 1 d . . .
O5 O 0.8801(2) 0.3750(13) 0.42283(18) 0.0216(9) Uani 1 1 d . . .
O6 O 0.9513(3) 0.0486(8) 0.4505(2) 0.0189(10) Uani 1 1 d . . .
O7 O 0.9049(3) 0.0849(7) -0.3753(2) 0.0166(10) Uani 1 1 d . . .
O8 O 0.8490(3) 0.4199(8) -0.3437(2) 0.0211(11) Uani 1 1 d . . .
O9 O 0.8416(3) 0.7698(7) 0.5321(2) 0.0174(10) Uani 1 1 d . . .
O10 O 0.7296(3) 1.2637(7) 0.5237(2) 0.0166(10) Uani 1 1 d . . .
H10A H 0.6967 1.3378 0.5628 0.020 Uiso 1 1 calc R . .
H10B H 0.7047 1.3357 0.4781 0.020 Uiso 1 1 calc R . .
O11 O 0.5286(3) 1.0111(9) 0.5011(3) 0.0407(15) Uani 1 1 d . . .
H11A H 0.4903 0.9521 0.5387 0.049 Uiso 1 1 d R . .
H11B H 0.5017 0.9616 0.4537 0.049 Uiso 1 1 d R . .
S1 S 0.65553(11) 0.6204(3) 1.01710(8) 0.0189(4) Uani 1 1 d . . .
S2 S 0.84566(11) 0.1248(3) 0.03468(8) 0.0184(4) Uani 1 1 d . . .
H9A H 0.8602 0.8608 0.5661 0.022 Uiso 1 1 d R . .
H9B H 0.8833 0.7874 0.5030 0.022 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.258(9) . ?
C1 O2 1.267(8) . ?
C1 C2 1.496(8) . ?
C1 Cd1 2.731(6) . ?
C2 C7 1.390(9) . ?
C2 C3 1.392(8) . ?
C3 C4 1.390(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(8) . ?
C5 C8 1.477(8) . ?
C6 C7 1.395(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.355(8) . ?
C8 S1 1.730(6) . ?
C9 C10 1.417(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.469(8) . ?
C11 S1 1.731(6) . ?
C12 C18 1.399(8) . ?
C12 C13 1.410(9) . ?
C13 C14 1.392(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(9) . ?
C14 H14 0.9500 . ?
C15 C17 1.390(8) . ?
C15 C16 1.491(9) . ?
C16 O4 1.243(9) . ?
C16 O3 1.286(7) . ?
C16 Cd1 2.698(7) 1_556 ?
C17 C18 1.380(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O5 1.249(9) . ?
C19 O6 1.286(7) . ?
C19 C20 1.483(8) . ?
C20 C21 1.375(9) . ?
C20 C25 1.395(8) . ?
C21 C22 1.389(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(8) . ?
C23 C26 1.465(8) . ?
C24 C25 1.401(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.363(8) . ?
C26 S2 1.738(6) . ?
C27 C28 1.420(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.363(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.454(8) . ?
C29 S2 1.733(6) . ?
C30 C31 1.386(8) . ?
C30 C36 1.400(8) . ?
C31 C32 1.379(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(9) . ?
C32 H32 0.9500 . ?
C33 C35 1.409(8) . ?
C33 C34 1.484(8) . ?
C34 O8 1.264(8) . ?
C34 O7 1.273(7) . ?
C34 Cd2 2.666(7) 1_554 ?
C35 C36 1.394(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Cd1 O1 2.241(4) . ?
Cd1 O4 2.280(4) 1_554 ?
Cd1 O11 2.288(4) . ?
Cd1 O10 2.409(4) . ?
Cd1 O3 2.420(4) 1_554 ?
Cd1 O9 2.420(4) . ?
Cd1 O2 2.531(4) . ?
Cd1 C16 2.698(7) 1_554 ?
Cd2 O5 2.205(3) . ?
Cd2 O8 2.298(4) 1_556 ?
Cd2 O7 2.336(4) 1_556 ?
Cd2 O6 2.347(4) 2_756 ?
Cd2 O9 2.376(4) . ?
Cd2 O10 2.523(4) 1_545 ?
Cd2 C34 2.666(7) 1_556 ?
O3 Cd1 2.420(4) 1_556 ?
O4 Cd1 2.280(4) 1_556 ?
O6 Cd2 2.347(4) 2_746 ?
O7 Cd2 2.336(4) 1_554 ?
O8 Cd2 2.298(4) 1_554 ?
O9 H9A 0.8540 . ?
O9 H9B 0.8379 . ?
O10 Cd2 2.523(4) 1_565 ?
O10 H10A 0.9900 . ?
O10 H10B 0.9900 . ?
O11 H11A 0.9800 . ?
O11 H11B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 121.6(6) . . ?
O1 C1 C2 118.4(6) . . ?
O2 C1 C2 120.0(6) . . ?
O1 C1 Cd1 54.2(3) . . ?
O2 C1 Cd1 67.4(3) . . ?
C2 C1 Cd1 172.6(5) . . ?
C7 C2 C3 119.4(5) . . ?
C7 C2 C1 121.6(6) . . ?
C3 C2 C1 118.9(6) . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.9(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.7(6) . . ?
C4 C5 C8 120.4(5) . . ?
C6 C5 C8 120.9(6) . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C2 C7 C6 120.6(6) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C5 129.3(6) . . ?
C9 C8 S1 110.6(5) . . ?
C5 C8 S1 120.1(4) . . ?
C8 C9 C10 113.8(6) . . ?
C8 C9 H9 123.1 . . ?
C10 C9 H9 123.1 . . ?
C11 C10 C9 112.8(6) . . ?
C11 C10 H10 123.6 . . ?
C9 C10 H10 123.6 . . ?
C10 C11 C12 129.4(6) . . ?
C10 C11 S1 110.5(5) . . ?
C12 C11 S1 120.0(4) . . ?
C18 C12 C13 117.8(6) . . ?
C18 C12 C11 121.6(6) . . ?
C13 C12 C11 120.6(6) . . ?
C14 C13 C12 120.8(7) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C17 119.5(6) . . ?
C14 C15 C16 121.5(6) . . ?
C17 C15 C16 119.0(6) . . ?
O4 C16 O3 120.9(6) . . ?
O4 C16 C15 120.5(6) . . ?
O3 C16 C15 118.6(6) . . ?
O4 C16 Cd1 57.3(3) . 1_556 ?
O3 C16 Cd1 63.7(3) . 1_556 ?
C15 C16 Cd1 175.9(4) . 1_556 ?
C18 C17 C15 120.7(6) . . ?
C18 C17 H17 119.7 . . ?
C15 C17 H17 119.7 . . ?
C17 C18 C12 121.0(6) . . ?
C17 C18 H18 119.5 . . ?
C12 C18 H18 119.5 . . ?
O5 C19 O6 120.5(6) . . ?
O5 C19 C20 118.8(6) . . ?
O6 C19 C20 120.7(5) . . ?
C21 C20 C25 119.3(5) . . ?
C21 C20 C19 120.7(5) . . ?
C25 C20 C19 120.0(6) . . ?
C20 C21 C22 120.5(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 121.2(7) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 118.4(6) . . ?
C22 C23 C26 118.5(6) . . ?
C24 C23 C26 123.1(6) . . ?
C23 C24 C25 120.1(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.4(6) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C23 128.2(6) . . ?
C27 C26 S2 110.1(5) . . ?
C23 C26 S2 121.6(5) . . ?
C26 C27 C28 113.5(6) . . ?
C26 C27 H27 123.3 . . ?
C28 C27 H27 123.3 . . ?
C29 C28 C27 113.6(6) . . ?
C29 C28 H28 123.2 . . ?
C27 C28 H28 123.2 . . ?
C28 C29 C30 127.7(5) . . ?
C28 C29 S2 110.2(4) . . ?
C30 C29 S2 122.0(4) . . ?
C31 C30 C36 118.0(6) . . ?
C31 C30 C29 121.7(6) . . ?
C36 C30 C29 120.3(5) . . ?
C32 C31 C30 121.7(7) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 120.6(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C35 119.1(5) . . ?
C32 C33 C34 121.6(5) . . ?
C35 C33 C34 119.0(6) . . ?
O8 C34 O7 120.7(6) . . ?
O8 C34 C33 119.3(6) . . ?
O7 C34 C33 120.0(6) . . ?
O8 C34 Cd2 59.5(3) . 1_554 ?
O7 C34 Cd2 61.2(3) . 1_554 ?
C33 C34 Cd2 175.2(4) . 1_554 ?
C36 C35 C33 119.6(6) . . ?
C36 C35 H35 120.2 . . ?
C33 C35 H35 120.2 . . ?
C35 C36 C30 121.0(6) . . ?
C35 C36 H36 119.5 . . ?
C30 C36 H36 119.5 . . ?
O1 Cd1 O4 169.4(2) . 1_554 ?
O1 Cd1 O11 93.63(16) . . ?
O4 Cd1 O11 90.61(17) 1_554 . ?
O1 Cd1 O10 86.0(2) . . ?
O4 Cd1 O10 84.48(19) 1_554 . ?
O11 Cd1 O10 87.04(16) . . ?
O1 Cd1 O3 133.9(2) . 1_554 ?
O4 Cd1 O3 55.73(19) 1_554 1_554 ?
O11 Cd1 O3 89.52(16) . 1_554 ?
O10 Cd1 O3 140.03(14) . 1_554 ?
O1 Cd1 O9 88.74(14) . . ?
O4 Cd1 O9 85.88(15) 1_554 . ?
O11 Cd1 O9 172.44(16) . . ?
O10 Cd1 O9 85.96(13) . . ?
O3 Cd1 O9 94.01(14) 1_554 . ?
O1 Cd1 O2 54.6(2) . . ?
O4 Cd1 O2 135.03(19) 1_554 . ?
O11 Cd1 O2 91.41(16) . . ?
O10 Cd1 O2 140.49(14) . . ?
O3 Cd1 O2 79.37(14) 1_554 . ?
O9 Cd1 O2 95.81(14) . . ?
O1 Cd1 C16 162.2(2) . 1_554 ?
O4 Cd1 C16 27.3(2) 1_554 1_554 ?
O11 Cd1 C16 89.24(17) . 1_554 ?
O10 Cd1 C16 111.63(17) . 1_554 ?
O3 Cd1 C16 28.45(16) 1_554 1_554 ?
O9 Cd1 C16 90.69(15) . 1_554 ?
O2 Cd1 C16 107.82(18) . 1_554 ?
O1 Cd1 C1 27.1(2) . . ?
O4 Cd1 C1 162.3(2) 1_554 . ?
O11 Cd1 C1 92.79(17) . . ?
O10 Cd1 C1 113.07(18) . . ?
O3 Cd1 C1 106.87(19) 1_554 . ?
O9 Cd1 C1 92.58(15) . . ?
O2 Cd1 C1 27.52(17) . . ?
C16 Cd1 C1 135.3(2) 1_554 . ?
O5 Cd2 O8 155.09(14) . 1_556 ?
O5 Cd2 O7 129.4(2) . 1_556 ?
O8 Cd2 O7 56.78(16) 1_556 1_556 ?
O5 Cd2 O6 96.95(14) . 2_756 ?
O8 Cd2 O6 104.34(14) 1_556 2_756 ?
O7 Cd2 O6 105.39(14) 1_556 2_756 ?
O5 Cd2 O9 86.4(2) . . ?
O8 Cd2 O9 82.24(15) 1_556 . ?
O7 Cd2 O9 138.90(13) 1_556 . ?
O6 Cd2 O9 86.33(14) 2_756 . ?
O5 Cd2 O10 79.13(13) . 1_545 ?
O8 Cd2 O10 78.08(14) 1_556 1_545 ?
O7 Cd2 O10 82.46(13) 1_556 1_545 ?
O6 Cd2 O10 171.90(14) 2_756 1_545 ?
O9 Cd2 O10 86.35(13) . 1_545 ?
O5 Cd2 C34 151.7(2) . 1_556 ?
O8 Cd2 C34 28.28(18) 1_556 1_556 ?
O7 Cd2 C34 28.52(16) 1_556 1_556 ?
O6 Cd2 C34 106.41(16) 2_756 1_556 ?
O9 Cd2 C34 110.49(17) . 1_556 ?
O10 Cd2 C34 79.46(16) 1_545 1_556 ?
C1 O1 Cd1 98.7(4) . . ?
C1 O2 Cd1 85.1(4) . . ?
C16 O3 Cd1 87.8(4) . 1_556 ?
C16 O4 Cd1 95.4(4) . 1_556 ?
C19 O5 Cd2 106.9(4) . . ?
C19 O6 Cd2 131.6(3) . 2_746 ?
C34 O7 Cd2 90.3(4) . 1_554 ?
C34 O8 Cd2 92.2(4) . 1_554 ?
Cd2 O9 Cd1 124.05(16) . . ?
Cd2 O9 H9A 116.0 . . ?
Cd1 O9 H9A 100.2 . . ?
Cd2 O9 H9B 84.7 . . ?
Cd1 O9 H9B 129.5 . . ?
H9A O9 H9B 101.6 . . ?
Cd1 O10 Cd2 124.53(15) . 1_565 ?
Cd1 O10 H10A 106.2 . . ?
Cd2 O10 H10A 106.2 1_565 . ?
Cd1 O10 H10B 106.2 . . ?
Cd2 O10 H10B 106.2 1_565 . ?
H10A O10 H10B 106.4 . . ?
Cd1 O11 H11A 109.4 . . ?
Cd1 O11 H11B 109.3 . . ?
H11A O11 H11B 109.5 . . ?
C8 S1 C11 92.2(3) . . ?
C29 S2 C26 92.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.109
