# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1820058'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19.67 H39.34 Cd N3 S6, C9 H20 N'
_chemical_formula_sum            'C28.67 H59.34 Cd N4 S6'
_chemical_formula_weight         764.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8080 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.601(3)
_cell_length_b                   16.214(3)
_cell_length_c                   17.317(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.59(3)
_cell_angle_gamma                90
_cell_volume                     3812.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47659
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.02

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             1613
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.925
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_source                   'MX1, Australian Synchrotron'
_diffrn_measurement_device_type  'Quantum 210r CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47659
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         28.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9115
_reflns_number_gt                7469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+4.8150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9115
_refine_ls_number_parameters     557
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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 0.30744(2) 0.38305(2) 0.15568(2) 0.05029(11) Uani 1 1 d . . . . .
S1 S 0.26180(10) 0.53517(8) 0.09014(7) 0.0684(3) Uani 1 1 d . . . . .
S2 S 0.17328(10) 0.38253(8) 0.00258(8) 0.0695(3) Uani 1 1 d . . . . .
S3 S 0.1719(2) 0.34549(19) 0.22783(14) 0.0576(6) Uani 0.672(5) 1 d . . P A 1
S3' S 0.1580(5) 0.3183(5) 0.1979(7) 0.097(2) Uani 0.328(5) 1 d . . P A 2
S4 S 0.3671(2) 0.4207(2) 0.3178(2) 0.0598(7) Uani 0.672(5) 1 d . . P A 1
S4' S 0.3387(9) 0.3987(5) 0.3080(5) 0.095(3) Uani 0.328(5) 1 d . . P A 2
S5 S 0.49929(9) 0.38353(8) 0.16478(8) 0.0664(3) Uani 1 1 d . . . . .
S6 S 0.38009(10) 0.23251(7) 0.15017(7) 0.0641(3) Uani 1 1 d . . . . .
N1 N 0.1015(3) 0.5323(3) -0.0475(3) 0.0822(13) Uani 1 1 d D . . . .
N2 N 0.2315(4) 0.3964(4) 0.3833(3) 0.0669(16) Uani 0.672(5) 1 d D U P A 1
N2' N 0.1881(11) 0.3260(12) 0.3480(8) 0.097(4) Uani 0.328(5) 1 d D U P A 2
N3 N 0.5706(4) 0.2300(3) 0.1774(4) 0.1025(16) Uani 1 1 d . U . . .
N4 N 0.3794(5) 0.3728(5) -0.1160(5) 0.0510(19) Uani 0.601(8) 1 d D . P B 1
N4' N 0.3879(10) 0.4009(10) -0.1357(7) 0.068(4) Uani 0.399(8) 1 d D . P B 2
C1 C 0.1726(3) 0.4882(3) 0.0093(3) 0.0610(10) Uani 1 1 d . . . . .
C2 C 0.0949(4) 0.6212(3) -0.0418(4) 0.0850(17) Uani 1 1 d . . . . .
H2A H 0.125325 0.637926 0.017149 0.102 Uiso 1 1 calc R U . . .
H2B H 0.024619 0.637400 -0.062062 0.102 Uiso 1 1 calc R U . . .
C3 C 0.1449(6) 0.6663(4) -0.0913(5) 0.110(2) Uani 1 1 d . . . . .
H3A H 0.116758 0.648282 -0.149950 0.132 Uiso 1 1 calc R U . . .
H3B H 0.216061 0.653071 -0.069243 0.132 Uiso 1 1 calc R U . . .
C4 C 0.1309(10) 0.7593(5) -0.0863(9) 0.187(6) Uani 1 1 d . . . . .
H4A H 0.163714 0.788041 -0.118690 0.281 Uiso 1 1 calc R U . . .
H4B H 0.060394 0.772319 -0.108767 0.281 Uiso 1 1 calc R U . . .
H4C H 0.159512 0.777099 -0.028208 0.281 Uiso 1 1 calc R U . . .
C5 C 0.0079(5) 0.4937(5) -0.1023(4) 0.067(2) Uani 0.656(13) 1 d D . P C 1
H5A H -0.048031 0.531650 -0.110510 0.080 Uiso 0.656(13) 1 calc R U P C 1
H5B H -0.004187 0.441983 -0.077213 0.080 Uiso 0.656(13) 1 calc R U P C 1
C5' C 0.0522(10) 0.4940(11) -0.1325(6) 0.081(5) Uani 0.344(13) 1 d D . P C 2
H5'1 H 0.042233 0.536438 -0.175995 0.097 Uiso 0.344(13) 1 calc R U P C 2
H5'2 H 0.094518 0.449980 -0.140954 0.097 Uiso 0.344(13) 1 calc R U P C 2
C6 C 0.0184(7) 0.4764(7) -0.1825(6) 0.086(3) Uani 0.656(13) 1 d D . P C 1
H6A H 0.077651 0.442292 -0.173555 0.103 Uiso 0.656(13) 1 calc R U P C 1
H6B H 0.025253 0.528595 -0.209550 0.103 Uiso 0.656(13) 1 calc R U P C 1
C6' C -0.0442(11) 0.4590(11) -0.1388(11) 0.076(5) Uani 0.344(13) 1 d D . P C 2
H6'1 H -0.083967 0.502316 -0.125532 0.092 Uiso 0.344(13) 1 calc R U P C 2
H6'2 H -0.033401 0.413965 -0.097798 0.092 Uiso 0.344(13) 1 calc R U P C 2
C7 C -0.077(2) 0.429(3) -0.2390(18) 0.137(8) Uani 0.656(13) 1 d D . P C 1
H7A H -0.071767 0.416553 -0.292764 0.205 Uiso 0.656(13) 1 calc R U P C 1
H7B H -0.082699 0.377245 -0.211821 0.205 Uiso 0.656(13) 1 calc R U P C 1
H7C H -0.134893 0.463213 -0.247676 0.205 Uiso 0.656(13) 1 calc R U P C 1
C7' C -0.102(5) 0.425(7) -0.228(3) 0.137(8) Uani 0.344(13) 1 d D . P C 2
H7'1 H -0.165001 0.402119 -0.230499 0.205 Uiso 0.344(13) 1 calc R U P C 2
H7'2 H -0.113420 0.469621 -0.268446 0.205 Uiso 0.344(13) 1 calc R U P C 2
H7'3 H -0.062913 0.381372 -0.240744 0.205 Uiso 0.344(13) 1 calc R U P C 2
C8 C 0.2538(5) 0.3882(4) 0.3161(4) 0.0474(13) Uani 0.672(5) 1 d . U P A 1
C8' C 0.2257(14) 0.3497(13) 0.2908(11) 0.069(3) Uani 0.328(5) 1 d . U P A 2
C9 C 0.3008(5) 0.4315(5) 0.4615(4) 0.104(2) Uani 0.672(5) 1 d D . P A 1
H9A H 0.369021 0.421063 0.465156 0.125 Uiso 0.672(5) 1 calc R U P A 1
H9B H 0.291686 0.403246 0.508851 0.125 Uiso 0.672(5) 1 calc R U P A 1
C9' C 0.2433(19) 0.3503(12) 0.4340(11) 0.125(5) Uani 0.328(5) 1 d D U P A 2
H9'1 H 0.291408 0.305491 0.458357 0.150 Uiso 0.328(5) 1 calc R U P A 2
H9'2 H 0.195802 0.348245 0.462566 0.150 Uiso 0.328(5) 1 calc R U P A 2
C10 C 0.2865(6) 0.5249(5) 0.4686(5) 0.116(2) Uani 0.672(5) 1 d D . P A 1
H10A H 0.293766 0.553703 0.420809 0.139 Uiso 0.672(5) 1 calc R U P A 1
H10B H 0.219483 0.535875 0.467832 0.139 Uiso 0.672(5) 1 calc R U P A 1
C10' C 0.3008(5) 0.4315(5) 0.4615(4) 0.104(2) Uani 0.328(5) 1 d D U P A 2
H10C H 0.344812 0.417838 0.518881 0.125 Uiso 0.328(5) 1 calc R U P A 2
H10D H 0.344086 0.430420 0.428982 0.125 Uiso 0.328(5) 1 calc R U P A 2
C11 C 0.3632(7) 0.5572(9) 0.5496(6) 0.186(6) Uani 0.672(5) 1 d D . P A 1
H11A H 0.353959 0.616691 0.553985 0.279 Uiso 0.672(5) 1 calc R U P A 1
H11B H 0.355302 0.528999 0.596802 0.279 Uiso 0.672(5) 1 calc R U P A 1
H11C H 0.429415 0.546786 0.549887 0.279 Uiso 0.672(5) 1 calc R U P A 1
C11' C 0.2865(6) 0.5249(5) 0.4686(5) 0.116(2) Uani 0.328(5) 1 d D . P A 2
H11D H 0.293766 0.553703 0.420809 0.139 Uiso 0.328(5) 1 calc R U P A 2
H11E H 0.219483 0.535875 0.467832 0.139 Uiso 0.328(5) 1 calc R U P A 2
C12 C 0.1303(6) 0.3845(6) 0.3828(5) 0.082(2) Uani 0.672(5) 1 d D . P A 1
H12A H 0.117504 0.424037 0.421227 0.098 Uiso 0.672(5) 1 calc R U P A 1
H12B H 0.081020 0.393792 0.326283 0.098 Uiso 0.672(5) 1 calc R U P A 1
C12' C 0.3632(7) 0.5572(9) 0.5496(6) 0.186(6) Uani 0.328(5) 1 d . . P A 2
H12C H 0.353959 0.616691 0.553985 0.279 Uiso 0.328(5) 1 calc R U P A 2
H12D H 0.355302 0.528999 0.596802 0.279 Uiso 0.328(5) 1 calc R U P A 2
H12E H 0.429415 0.546786 0.549887 0.279 Uiso 0.328(5) 1 calc R U P A 2
C13 C 0.1245(9) 0.3055(7) 0.4076(8) 0.122(4) Uani 0.672(5) 1 d . U P A 1
H13A H 0.175866 0.295834 0.463075 0.146 Uiso 0.672(5) 1 calc R U P A 1
H13B H 0.135174 0.266241 0.367950 0.146 Uiso 0.672(5) 1 calc R U P A 1
C13' C 0.0950(16) 0.2776(15) 0.3200(18) 0.132(6) Uani 0.328(5) 1 d D U P A 2
H13C H 0.076891 0.264852 0.367799 0.198 Uiso 0.328(5) 1 calc R U P A 2
H13D H 0.042402 0.309941 0.279467 0.198 Uiso 0.328(5) 1 calc R U P A 2
H13E H 0.104395 0.226137 0.294103 0.198 Uiso 0.328(5) 1 calc R U P A 2
C14 C 0.0140(9) 0.2909(8) 0.4114(10) 0.136(5) Uani 0.672(5) 1 d . . P A 1
H14A H 0.008992 0.234288 0.429185 0.204 Uiso 0.672(5) 1 calc R U P A 1
H14B H 0.004160 0.329692 0.451067 0.204 Uiso 0.672(5) 1 calc R U P A 1
H14C H -0.036409 0.300189 0.356229 0.204 Uiso 0.672(5) 1 calc R U P A 1
C15 C 0.4913(4) 0.2784(3) 0.1655(3) 0.0657(12) Uani 1 1 d . . . . .
C16 C 0.6691(6) 0.2657(6) 0.1924(6) 0.135(3) Uani 0.672(5) 1 d D U P A 1
H16A H 0.665706 0.326669 0.191199 0.162 Uiso 0.672(5) 1 calc R U P A 1
H16B H 0.693820 0.246953 0.149251 0.162 Uiso 0.672(5) 1 calc R U P A 1
C16' C 0.6691(6) 0.2657(6) 0.1924(6) 0.135(3) Uani 0.328(5) 1 d D . P A 2
H16C H 0.661526 0.319466 0.163670 0.162 Uiso 0.328(5) 1 calc R U P A 2
H16D H 0.706414 0.228451 0.169413 0.162 Uiso 0.328(5) 1 calc R U P A 2
C17 C 0.7386(16) 0.2348(12) 0.2803(10) 0.212(6) Uani 0.672(5) 1 d D U P A 1
H17A H 0.722353 0.177219 0.289516 0.254 Uiso 0.672(5) 1 calc R U P A 1
H17B H 0.808273 0.236977 0.285220 0.254 Uiso 0.672(5) 1 calc R U P A 1
C17' C 0.7283(9) 0.2781(9) 0.2893(7) 0.060(3) Uani 0.328(5) 1 d D . P A 2
H17C H 0.690100 0.313944 0.312708 0.072 Uiso 0.328(5) 1 calc R U P A 2
H17D H 0.737910 0.224115 0.317837 0.072 Uiso 0.328(5) 1 calc R U P A 2
C18 C 0.7220(19) 0.2910(16) 0.3420(11) 0.249(7) Uani 0.672(5) 1 d D U P A 1
H18A H 0.652152 0.289757 0.336745 0.299 Uiso 0.672(5) 1 calc R U P A 1
H18B H 0.763908 0.274988 0.399349 0.299 Uiso 0.672(5) 1 calc R U P A 1
C18' C 0.8259(10) 0.3165(11) 0.3036(9) 0.073(4) Uani 0.328(5) 1 d D . P A 2
H18C H 0.861830 0.283009 0.276071 0.087 Uiso 0.328(5) 1 calc R U P A 2
H18D H 0.816181 0.372379 0.278751 0.087 Uiso 0.328(5) 1 calc R U P A 2
C19 C 0.749(2) 0.3717(14) 0.3223(18) 0.276(9) Uani 0.672(5) 1 d D U P A 1
H19A H 0.739474 0.412357 0.360723 0.414 Uiso 0.672(5) 1 calc R U P A 1
H19B H 0.817732 0.371496 0.327447 0.414 Uiso 0.672(5) 1 calc R U P A 1
H19C H 0.706679 0.386172 0.265238 0.414 Uiso 0.672(5) 1 calc R U P A 1
C19' C 0.8834(15) 0.3221(19) 0.3911(11) 0.124(9) Uani 0.328(5) 1 d D . P A 2
H19D H 0.947191 0.347442 0.399355 0.186 Uiso 0.328(5) 1 calc R U P A 2
H19E H 0.848178 0.355926 0.418149 0.186 Uiso 0.328(5) 1 calc R U P A 2
H19F H 0.893757 0.266692 0.415473 0.186 Uiso 0.328(5) 1 calc R U P A 2
C20 C 0.5638(6) 0.1373(5) 0.1739(6) 0.117(2) Uani 1 1 d . U . . .
H20A H 0.629109 0.113921 0.184193 0.176 Uiso 1 1 calc R U . . .
H20B H 0.539566 0.117519 0.216421 0.176 Uiso 1 1 calc R U . . .
H20C H 0.518252 0.120167 0.118952 0.176 Uiso 1 1 calc R U . . .
C21 C 0.3991(8) 0.2975(6) -0.0591(6) 0.061(2) Uani 0.601(8) 1 d . . P B 1
H21A H 0.360294 0.249564 -0.089166 0.073 Uiso 0.601(8) 1 calc R U P B 1
H21B H 0.381418 0.309198 -0.010193 0.073 Uiso 0.601(8) 1 calc R U P B 1
C21' C 0.3630(12) 0.3130(11) -0.1208(11) 0.086(4) Uani 0.399(8) 1 d . . P B 2
H21C H 0.307065 0.312122 -0.101487 0.103 Uiso 0.399(8) 1 calc R U P B 2
H21D H 0.344757 0.280395 -0.172676 0.103 Uiso 0.399(8) 1 calc R U P B 2
C22 C 0.5087(9) 0.2804(7) -0.0323(6) 0.071(2) Uani 0.601(8) 1 d . . P B 1
H22A H 0.524004 0.222099 -0.015447 0.085 Uiso 0.601(8) 1 calc R U P B 1
H22B H 0.547520 0.316727 0.014078 0.085 Uiso 0.601(8) 1 calc R U P B 1
C22' C 0.4509(16) 0.2790(14) -0.0576(12) 0.092(6) Uani 0.399(8) 1 d . . P B 2
H22C H 0.463657 0.222728 -0.073464 0.110 Uiso 0.399(8) 1 calc R U P B 2
H22D H 0.441955 0.275744 -0.003696 0.110 Uiso 0.399(8) 1 calc R U P B 2
C23 C 0.5285(6) 0.2996(5) -0.1110(5) 0.067(2) Uani 0.601(8) 1 d . . P B 1
H23A H 0.599536 0.309084 -0.098299 0.080 Uiso 0.601(8) 1 calc R U P B 1
H23B H 0.505317 0.254379 -0.151965 0.080 Uiso 0.601(8) 1 calc R U P B 1
C23' C 0.5351(11) 0.3344(13) -0.0505(10) 0.093(5) Uani 0.399(8) 1 d . . P B 2
H23C H 0.588443 0.302818 -0.059261 0.111 Uiso 0.399(8) 1 calc R U P B 2
H23D H 0.561681 0.359841 0.005401 0.111 Uiso 0.399(8) 1 calc R U P B 2
C24 C 0.4697(7) 0.3774(7) -0.1424(6) 0.059(2) Uani 0.601(8) 1 d . . P B 1
H24A H 0.448075 0.380884 -0.203559 0.071 Uiso 0.601(8) 1 calc R U P B 1
H24B H 0.509998 0.426578 -0.117761 0.071 Uiso 0.601(8) 1 calc R U P B 1
C24' C 0.4975(16) 0.3985(16) -0.1145(16) 0.107(8) Uani 0.399(8) 1 d . . P B 2
H24C H 0.512684 0.384439 -0.164121 0.128 Uiso 0.399(8) 1 calc R U P B 2
H24D H 0.527512 0.452591 -0.092969 0.128 Uiso 0.399(8) 1 calc R U P B 2
C25 C 0.375(3) 0.448(2) -0.0683(19) 0.081(8) Uani 0.601(8) 1 d . . P B 1
H25A H 0.438100 0.455756 -0.022599 0.121 Uiso 0.601(8) 1 calc R U P B 1
H25B H 0.360353 0.495981 -0.105080 0.121 Uiso 0.601(8) 1 calc R U P B 1
H25C H 0.322624 0.441274 -0.045779 0.121 Uiso 0.601(8) 1 calc R U P B 1
C25' C 0.369(3) 0.458(3) -0.075(2) 0.063(7) Uani 0.399(8) 1 d . . P B 2
H25D H 0.406394 0.439547 -0.018107 0.094 Uiso 0.399(8) 1 calc R U P B 2
H25E H 0.390520 0.514184 -0.082207 0.094 Uiso 0.399(8) 1 calc R U P B 2
H25F H 0.298773 0.458841 -0.084571 0.094 Uiso 0.399(8) 1 calc R U P B 2
C26 C 0.2843(6) 0.3573(5) -0.1870(4) 0.0639(19) Uani 0.601(8) 1 d D . P B 1
H26A H 0.293907 0.308350 -0.217329 0.077 Uiso 0.601(8) 1 calc R U P B 1
H26B H 0.234471 0.342301 -0.163204 0.077 Uiso 0.601(8) 1 calc R U P B 1
C26' C 0.3323(9) 0.4278(8) -0.2230(7) 0.074(4) Uani 0.399(8) 1 d D . P B 2
H26C H 0.356938 0.483026 -0.230217 0.089 Uiso 0.399(8) 1 calc R U P B 2
H26D H 0.349522 0.389589 -0.260246 0.089 Uiso 0.399(8) 1 calc R U P B 2
C27 C 0.2414(9) 0.4238(12) -0.2492(5) 0.069(3) Uani 0.601(8) 1 d D . P B 1
H27A H 0.292152 0.443393 -0.270187 0.083 Uiso 0.601(8) 1 calc R U P B 1
H27B H 0.222891 0.470862 -0.221530 0.083 Uiso 0.601(8) 1 calc R U P B 1
C27' C 0.2233(16) 0.432(3) -0.2526(14) 0.153(17) Uani 0.399(8) 1 d D . P B 2
H27C H 0.204117 0.483214 -0.230683 0.183 Uiso 0.399(8) 1 calc R U P B 2
H27D H 0.198254 0.384629 -0.230705 0.183 Uiso 0.399(8) 1 calc R U P B 2
C28 C 0.1542(10) 0.3970(11) -0.3199(8) 0.120(5) Uani 0.601(8) 1 d D U P B 1
H28A H 0.104221 0.376082 -0.298727 0.144 Uiso 0.601(8) 1 calc R U P B 1
H28B H 0.173212 0.350693 -0.348257 0.144 Uiso 0.601(8) 1 calc R U P B 1
C28' C 0.1774(13) 0.433(2) -0.3441(11) 0.126(6) Uani 0.399(8) 1 d D U P B 2
H28C H 0.193914 0.380745 -0.366053 0.151 Uiso 0.399(8) 1 calc R U P B 2
H28D H 0.204435 0.479069 -0.366287 0.151 Uiso 0.399(8) 1 calc R U P B 2
C29 C 0.1093(17) 0.463(2) -0.3815(15) 0.176(12) Uani 0.601(8) 1 d D U P B 1
H29A H 0.051864 0.441200 -0.426779 0.265 Uiso 0.601(8) 1 calc R U P B 1
H29B H 0.088632 0.508717 -0.354439 0.265 Uiso 0.601(8) 1 calc R U P B 1
H29C H 0.157697 0.483301 -0.404022 0.265 Uiso 0.601(8) 1 calc R U P B 1
C29' C 0.0684(19) 0.441(4) -0.373(2) 0.183(13) Uani 0.399(8) 1 d D U P B 2
H29D H 0.040081 0.441117 -0.433418 0.274 Uiso 0.399(8) 1 calc R U P B 2
H29E H 0.041444 0.394742 -0.351425 0.274 Uiso 0.399(8) 1 calc R U P B 2
H29F H 0.051956 0.492978 -0.351659 0.274 Uiso 0.399(8) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S4' 2.518(9) . ?
Cd1 S2 2.6542(16) . ?
Cd1 S6 2.6771(12) . ?
Cd1 S4 2.685(4) . ?
Cd1 S1 2.6943(13) . ?
Cd1 S5 2.7470(13) . ?
Cd1 S3' 2.752(7) . ?
Cd1 S3 2.769(3) . ?
S1 C1 1.702(5) . ?
S2 C1 1.717(5) . ?
S3 C8 1.704(7) . ?
S3' C8' 1.63(2) . ?
S4 C8 1.726(7) . ?
S4' C8' 1.76(2) . ?
S5 C15 1.710(5) . ?
S6 C15 1.716(5) . ?
N1 C1 1.343(5) . ?
N1 C2 1.451(7) . ?
N1 C5 1.485(9) . ?
N1 C5' 1.514(11) . ?
N2 C8 1.325(8) . ?
N2 C9 1.475(9) . ?
N2 C12 1.486(10) . ?
N2' C8' 1.35(2) . ?
N2' C9' 1.462(13) . ?
N2' C13' 1.488(13) . ?
N3 C15 1.349(6) . ?
N3 C16' 1.481(10) . ?
N3 C16 1.481(10) . ?
N3 C20 1.506(9) . ?
N4 C25 1.49(3) . ?
N4 C26 1.498(9) . ?
N4 C21 1.529(12) . ?
N4 C24 1.547(11) . ?
N4' C26' 1.495(11) . ?
N4' C21' 1.517(18) . ?
N4' C25' 1.50(4) . ?
N4' C24' 1.51(3) . ?
C2 C3 1.504(8) . ?
C3 C4 1.528(11) . ?
C5 C6 1.480(10) . ?
C5' C6' 1.485(12) . ?
C6 C7 1.574(12) . ?
C6' C7' 1.562(13) . ?
C9 C10 1.539(8) . ?
C9' C10' 1.541(12) . ?
C10 C11 1.529(9) . ?
C10' C11' 1.539(8) . ?
C11' C12' 1.529(9) . ?
C12 C13 1.365(14) . ?
C13 C14 1.654(16) . ?
C16 C17 1.569(15) . ?
C16' C17' 1.593(15) . ?
C17 C18 1.491(19) . ?
C17' C18' 1.490(18) . ?
C18 C19 1.44(2) . ?
C18' C19' 1.44(2) . ?
C21 C22 1.518(14) . ?
C21' C22' 1.45(2) . ?
C22 C23 1.525(12) . ?
C22' C23' 1.49(2) . ?
C23 C24 1.510(14) . ?
C23' C24' 1.47(3) . ?
C26 C27 1.490(16) . ?
C26' C27' 1.484(18) . ?
C27 C28 1.471(14) . ?
C27' C28' 1.475(16) . ?
C28 C29 1.49(2) . ?
C28' C29' 1.49(2) . ?

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
S4' Cd1 S2 146.0(3) . . ?
S4' Cd1 S6 102.0(2) . . ?
S2 Cd1 S6 96.78(4) . . ?
S2 Cd1 S4 151.78(9) . . ?
S6 Cd1 S4 105.32(10) . . ?
S4' Cd1 S1 105.7(2) . . ?
S2 Cd1 S1 66.73(4) . . ?
S6 Cd1 S1 149.26(4) . . ?
S4 Cd1 S1 99.62(9) . . ?
S4' Cd1 S5 98.7(3) . . ?
S2 Cd1 S5 114.81(5) . . ?
S6 Cd1 S5 66.15(4) . . ?
S4 Cd1 S5 90.44(8) . . ?
S1 Cd1 S5 96.35(4) . . ?
S4' Cd1 S3' 67.4(3) . . ?
S2 Cd1 S3' 84.2(2) . . ?
S6 Cd1 S3' 91.44(17) . . ?
S1 Cd1 S3' 111.32(15) . . ?
S5 Cd1 S3' 151.33(14) . . ?
S2 Cd1 S3 93.59(6) . . ?
S6 Cd1 S3 100.01(7) . . ?
S4 Cd1 S3 65.74(7) . . ?
S1 Cd1 S3 106.52(7) . . ?
S5 Cd1 S3 149.05(6) . . ?
C1 S1 Cd1 86.13(15) . . ?
C1 S2 Cd1 87.13(15) . . ?
C8 S3 Cd1 86.2(2) . . ?
C8' S3' Cd1 83.7(7) . . ?
C8 S4 Cd1 88.5(2) . . ?
C8' S4' Cd1 88.8(7) . . ?
C15 S5 Cd1 85.81(16) . . ?
C15 S6 Cd1 87.96(16) . . ?
C1 N1 C2 122.2(5) . . ?
C1 N1 C5 121.7(5) . . ?
C2 N1 C5 113.1(5) . . ?
C1 N1 C5' 117.2(8) . . ?
C2 N1 C5' 116.9(7) . . ?
C8 N2 C9 122.6(6) . . ?
C8 N2 C12 123.1(6) . . ?
C9 N2 C12 113.5(6) . . ?
C8' N2' C9' 116.7(19) . . ?
C8' N2' C13' 118.6(19) . . ?
C9' N2' C13' 124.7(18) . . ?
C15 N3 C16' 121.5(6) . . ?
C15 N3 C16 121.5(6) . . ?
C15 N3 C20 122.2(6) . . ?
C16' N3 C20 116.2(5) . . ?
C16 N3 C20 116.2(5) . . ?
C25 N4 C26 112.0(16) . . ?
C25 N4 C21 109.4(16) . . ?
C26 N4 C21 107.1(7) . . ?
C25 N4 C24 110.1(15) . . ?
C26 N4 C24 113.5(7) . . ?
C21 N4 C24 104.4(7) . . ?
C26' N4' C21' 111.8(12) . . ?
C26' N4' C25' 111(2) . . ?
C21' N4' C25' 110(2) . . ?
C26' N4' C24' 112.8(15) . . ?
C21' N4' C24' 103.5(15) . . ?
C25' N4' C24' 107(2) . . ?
N1 C1 S1 121.0(4) . . ?
N1 C1 S2 120.2(4) . . ?
S1 C1 S2 118.7(2) . . ?
N1 C2 C3 112.8(6) . . ?
C2 C3 C4 110.2(6) . . ?
N1 C5 C6 107.0(6) . . ?
C6' C5' N1 109.1(11) . . ?
C5 C6 C7 107.7(14) . . ?
C5' C6' C7' 111(2) . . ?
N2 C8 S3 120.7(5) . . ?
N2 C8 S4 119.9(5) . . ?
S3 C8 S4 119.4(4) . . ?
N2' C8' S3' 111.9(16) . . ?
N2' C8' S4' 127.8(16) . . ?
S3' C8' S4' 120.0(10) . . ?
N2 C9 C10 112.8(6) . . ?
N2' C9' C10' 125.4(16) . . ?
C11 C10 C9 109.6(9) . . ?
C11' C10' C9' 142.4(13) . . ?
C12' C11' C10' 109.6(9) . . ?
C13 C12 N2 107.3(9) . . ?
C12 C13 C14 108.8(9) . . ?
N3 C15 S5 121.6(5) . . ?
N3 C15 S6 118.8(4) . . ?
S5 C15 S6 119.6(2) . . ?
N3 C16 C17 106.6(10) . . ?
N3 C16' C17' 110.5(7) . . ?
C18 C17 C16 106.4(12) . . ?
C18' C17' C16' 110.1(10) . . ?
C19 C18 C17 104.8(16) . . ?
C19' C18' C17' 110.6(13) . . ?
N4 C21 C22 105.7(8) . . ?
C22' C21' N4' 106.5(13) . . ?
C21 C22 C23 102.4(8) . . ?
C21' C22' C23' 107.8(15) . . ?
C24 C23 C22 102.9(7) . . ?
C22' C23' C24' 107.2(14) . . ?
C23 C24 N4 106.7(7) . . ?
C23' C24' N4' 105.7(18) . . ?
C27 C26 N4 119.2(9) . . ?
C27' C26' N4' 118.6(16) . . ?
C26 C27 C28 113.2(14) . . ?
C26' C27' C28' 112.1(18) . . ?
C27 C28 C29 113.7(15) . . ?
C27' C28' C29' 111.3(17) . . ?

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_12C_CH3CO
_database_code_depnum_ccdc_archive 'CCDC 1820061'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
'methylbutylpyrrolidinium cadmium tris(dipropldithiocarbamte)'
_chemical_name_systematic        (C4C1py)[Cd((nPr)2dtc)3]
_chemical_formula_moiety         'C21 H42 Cd N3 S6, C9 H20 N, C3 H6 O'
_chemical_formula_sum            'C33 H68 Cd N4 O S6'
_chemical_formula_weight         841.67
_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 0.0030 0.0020 '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 -0.8050 1.2290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1240 0.1240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.564(3)
_cell_length_b                   15.533(3)
_cell_length_c                   18.558(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.15(3)
_cell_angle_gamma                90
_cell_volume                     4309.5(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10273
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.948
_cell_measurement_theta_min      1.739
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44273
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.948
_diffrn_reflns_theta_min         1.739
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Australian Synchrotron MX1'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9291
_reflns_number_total             10273
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips et al. 2002)'
_computing_data_reduction        'XDS (kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         10273
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.118
_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)+(0.0307P)²+10.5480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S3, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C33) = Uanis(C36)
4. Others
 Sof(O1)=Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(H31C)=1-FVAR(1)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C35)=Sof(O2)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B), C5(H5A,H5B),
 C9(H9A,H9B), C23(H23A,H23B), C2(H2A,H2B), C19(H19A,H19B), C13(H13A,H13B),
 C28(H28A,H28B), C16(H16A,H16B), C26(H26A,H26B), C27(H27A,H27B), C10(H10A,H10B),
  C17(H17A,H17B), C6(H6A,H6B), C3(H3A,H3B), C29(H29A,H29B)
5.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C18(H18A,H18B,
 H18C), C7(H7A,H7B,H7C), C4(H4A,H4B,H4C), C30(H30A,H30B,H30C), C14(H14A,H14B,
 H14C), C36(H36A,H36B,H36C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.18331(2) 0.34588(2) 0.34990(2) 0.01875(6) Uani 1 1 d . . . . .
S5 S 0.00923(5) 0.31360(5) 0.28213(4) 0.02193(14) Uani 1 1 d . . . . .
S6 S 0.12282(5) 0.20366(4) 0.40208(4) 0.02105(14) Uani 1 1 d . . . . .
S4 S 0.29368(5) 0.25484(4) 0.28720(4) 0.02102(14) Uani 1 1 d . . . . .
S1 S 0.31404(5) 0.38780(5) 0.47143(4) 0.02625(15) Uani 1 1 d . . . . .
S3 S 0.22432(5) 0.42931(5) 0.23800(4) 0.02503(15) Uani 1 1 d . U . . .
S2 S 0.15799(5) 0.50258(5) 0.40986(4) 0.02490(15) Uani 1 1 d . . . . .
N3 N -0.04481(16) 0.16508(15) 0.32735(13) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.33537(15) 0.34296(15) 0.17821(13) 0.0204(5) Uani 1 1 d . . . . .
C8 C 0.28923(18) 0.34254(18) 0.22980(15) 0.0200(5) Uani 1 1 d . U . . .
N1 N 0.31496(16) 0.55603(16) 0.49827(14) 0.0234(5) Uani 1 1 d . . . . .
N4 N 0.09020(17) 0.14375(16) 0.10905(13) 0.0229(5) Uani 1 1 d . . . . .
C12 C 0.38810(19) 0.2688(2) 0.16593(16) 0.0244(6) Uani 1 1 d . . . . .
H12A H 0.381776 0.263362 0.111547 0.029 Uiso 1 1 calc R . . . .
H12B H 0.363557 0.215847 0.182318 0.029 Uiso 1 1 calc R . . . .
C15 C 0.02229(18) 0.22183(18) 0.33608(15) 0.0191(5) Uani 1 1 d . . . . .
C20 C 0.0100(2) 0.01289(18) 0.34266(17) 0.0247(6) Uani 1 1 d . . . . .
H20A H 0.068757 0.032426 0.337867 0.030 Uiso 1 1 calc R . . . .
H20B H -0.027416 -0.003771 0.292197 0.030 Uiso 1 1 calc R . . . .
C24 C -0.0157(2) 0.1397(2) -0.01313(18) 0.0286(6) Uani 1 1 d . . . . .
H24A H 0.010759 0.152466 -0.054682 0.034 Uiso 1 1 calc R . . . .
H24B H -0.073597 0.110052 -0.033970 0.034 Uiso 1 1 calc R . . . .
C25 C -0.0293(2) 0.2229(2) 0.02653(19) 0.0327(7) Uani 1 1 d . . . . .
H25A H 0.000046 0.272164 0.009080 0.039 Uiso 1 1 calc R . . . .
H25B H -0.093706 0.235831 0.017394 0.039 Uiso 1 1 calc R . . . .
C5 C 0.2786(2) 0.64320(19) 0.49202(18) 0.0281(6) Uani 1 1 d . . . . .
H5A H 0.307068 0.675218 0.538674 0.034 Uiso 1 1 calc R . . . .
H5B H 0.213584 0.640168 0.486828 0.034 Uiso 1 1 calc R . . . .
C1 C 0.26688(19) 0.48867(19) 0.46371(15) 0.0215(5) Uani 1 1 d . . . . .
C9 C 0.33562(19) 0.41752(19) 0.12946(16) 0.0235(6) Uani 1 1 d . . . . .
H9A H 0.394719 0.421594 0.119421 0.028 Uiso 1 1 calc R . . . .
H9B H 0.326599 0.470701 0.155846 0.028 Uiso 1 1 calc R . . . .
C23 C 0.0477(2) 0.08343(18) 0.04611(16) 0.0236(6) Uani 1 1 d . . . . .
H23A H 0.014158 0.037474 0.063553 0.028 Uiso 1 1 calc R . . . .
H23B H 0.093489 0.056514 0.025573 0.028 Uiso 1 1 calc R . . . .
C2 C 0.4101(2) 0.5488(2) 0.53927(17) 0.0276(6) Uani 1 1 d . . . . .
H2A H 0.441693 0.601089 0.529877 0.033 Uiso 1 1 calc R . . . .
H2B H 0.436020 0.498862 0.519485 0.033 Uiso 1 1 calc R . . . .
C19 C -0.0346(2) 0.08568(18) 0.37282(16) 0.0226(6) Uani 1 1 d . . . . .
H19A H -0.094493 0.066383 0.374985 0.027 Uiso 1 1 calc R . . . .
H19B H 0.001098 0.098944 0.424672 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4872(2) 0.2757(3) 0.2077(2) 0.0373(8) Uani 1 1 d . . . . .
H13A H 0.513178 0.327442 0.190716 0.045 Uiso 1 1 calc R . . . .
H13B H 0.494618 0.281214 0.262249 0.045 Uiso 1 1 calc R . . . .
C28 C 0.2013(2) 0.0405(2) 0.19167(19) 0.0337(7) Uani 1 1 d . . . . .
H28A H 0.251681 0.073448 0.182514 0.040 Uiso 1 1 calc R . . . .
H28B H 0.185058 -0.005796 0.153614 0.040 Uiso 1 1 calc R . . . .
C16 C -0.13004(19) 0.17514(19) 0.26853(17) 0.0247(6) Uani 1 1 d . . . . .
H16A H -0.156112 0.117492 0.253707 0.030 Uiso 1 1 calc R . . . .
H16B H -0.118108 0.201917 0.223869 0.030 Uiso 1 1 calc R . . . .
C26 C 0.0144(3) 0.2046(2) 0.10929(19) 0.0345(7) Uani 1 1 d . . . . .
H26A H 0.037357 0.258215 0.136748 0.041 Uiso 1 1 calc R . . . .
H26B H -0.028594 0.177297 0.132789 0.041 Uiso 1 1 calc R . . . .
C27 C 0.1217(2) 0.0999(2) 0.18396(16) 0.0275(6) Uani 1 1 d . . . . .
H27A H 0.071552 0.065980 0.192517 0.033 Uiso 1 1 calc R . . . .
H27B H 0.137980 0.144400 0.223600 0.033 Uiso 1 1 calc R . . . .
C10 C 0.2632(2) 0.4114(2) 0.05533(17) 0.0274(6) Uani 1 1 d . . . . .
H10A H 0.203807 0.409730 0.065098 0.033 Uiso 1 1 calc R . . . .
H10B H 0.270780 0.357326 0.029594 0.033 Uiso 1 1 calc R . . . .
C17 C -0.1983(2) 0.2303(2) 0.2935(2) 0.0341(7) Uani 1 1 d . . . . .
H17A H -0.170145 0.286197 0.312225 0.041 Uiso 1 1 calc R . . . .
H17B H -0.249538 0.242264 0.249305 0.041 Uiso 1 1 calc R . . . .
C21 C 0.0232(2) -0.06425(19) 0.39459(19) 0.0303(7) Uani 1 1 d . . . . .
H21A H 0.052873 -0.110449 0.374649 0.046 Uiso 1 1 calc GR . . . .
H21B H -0.035100 -0.084492 0.398195 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.060317 -0.047677 0.444503 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.2934(2) 0.6920(2) 0.42561(19) 0.0332(7) Uani 1 1 d . . . . .
H6A H 0.264704 0.660202 0.378881 0.040 Uiso 1 1 calc R . . . .
H6B H 0.358362 0.695038 0.430686 0.040 Uiso 1 1 calc R . . . .
C11 C 0.2668(3) 0.4878(2) 0.00448(19) 0.0374(8) Uani 1 1 d . . . . .
H11A H 0.219939 0.481615 -0.043000 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.325456 0.489452 -0.005426 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.257441 0.541302 0.029214 0.056 Uiso 1 1 calc GR . . . .
C22 C 0.1632(2) 0.1935(2) 0.09033(18) 0.0371(8) Uani 1 1 d . . . . .
H22A H 0.208828 0.153581 0.082937 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.190382 0.232986 0.131533 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.138425 0.226475 0.044215 0.056 Uiso 1 1 calc GR . . . .
C3 C 0.4264(2) 0.5378(2) 0.62305(18) 0.0346(7) Uani 1 1 d . . . . .
H3A H 0.399330 0.483097 0.633277 0.042 Uiso 1 1 calc R . . . .
H3B H 0.397632 0.585576 0.642948 0.042 Uiso 1 1 calc R . . . .
C29 C 0.2304(3) 0.0005(3) 0.2704(2) 0.0407(8) Uani 1 1 d . . . . .
H29A H 0.237958 0.046651 0.308420 0.049 Uiso 1 1 calc R . . . .
H29B H 0.183092 -0.038965 0.276691 0.049 Uiso 1 1 calc R . . . .
C18 C -0.2330(3) 0.1897(3) 0.3539(2) 0.0427(9) Uani 1 1 d . . . . .
H18A H -0.258349 0.132986 0.337024 0.064 Uiso 1 1 calc GR . . . .
H18B H -0.279425 0.226503 0.364065 0.064 Uiso 1 1 calc GR . . . .
H18C H -0.183760 0.183158 0.399837 0.064 Uiso 1 1 calc GR . . . .
C7 C 0.2555(3) 0.7827(2) 0.4198(3) 0.0503(10) Uani 1 1 d . . . . .
H7A H 0.268120 0.812445 0.377317 0.075 Uiso 1 1 calc GR . . . .
H7B H 0.283235 0.814210 0.466200 0.075 Uiso 1 1 calc GR . . . .
H7C H 0.190666 0.779914 0.412181 0.075 Uiso 1 1 calc GR . . . .
C4 C 0.5265(3) 0.5371(3) 0.6624(2) 0.0455(9) Uani 1 1 d . . . . .
H4A H 0.554497 0.488160 0.644336 0.068 Uiso 1 1 calc GR . . . .
H4B H 0.535958 0.531834 0.716672 0.068 Uiso 1 1 calc GR . . . .
H4C H 0.553465 0.590806 0.651466 0.068 Uiso 1 1 calc GR . . . .
C30 C 0.3173(3) -0.0487(3) 0.2831(3) 0.0545(11) Uani 1 1 d . . . . .
H30A H 0.308957 -0.096543 0.247405 0.082 Uiso 1 1 calc GR . . . .
H30B H 0.335228 -0.071274 0.334411 0.082 Uiso 1 1 calc GR . . . .
H30C H 0.363886 -0.010065 0.275684 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.5353(3) 0.1957(3) 0.1924(2) 0.0518(11) Uani 1 1 d . . . . .
H14A H 0.525830 0.189359 0.138226 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.511623 0.145019 0.211906 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.599442 0.201079 0.217232 0.078 Uiso 1 1 calc GR . . . .
C36 C 0.453(4) 0.194(3) 0.475(3) 0.052(4) Uani 0.478(6) 1 d . . P A 1
H36A H 0.485429 0.244955 0.466834 0.078 Uiso 0.478(6) 1 calc GR . P A 1
H36B H 0.458624 0.187901 0.529062 0.078 Uiso 0.478(6) 1 calc GR . P A 1
H36C H 0.389362 0.199693 0.447900 0.078 Uiso 0.478(6) 1 calc GR . P A 1
O1 O 0.5625(4) 0.2330(4) 0.4178(3) 0.0536(17) Uani 0.522(6) 1 d . . P A 2
C34 C 0.5157(12) 0.1285(10) 0.3742(11) 0.059(5) Uani 0.478(6) 1 d . . P A 1
H34A H 0.461602 0.143453 0.334517 0.088 Uiso 0.478(6) 1 calc GR . P A 1
H34B H 0.542123 0.076066 0.360200 0.088 Uiso 0.478(6) 1 calc GR . P A 1
H34C H 0.558868 0.175821 0.380932 0.088 Uiso 0.478(6) 1 calc GR . P A 1
C32 C 0.5083(4) 0.1791(4) 0.4221(3) 0.0311(15) Uani 0.522(6) 1 d . . P A 2
C35 C 0.4916(5) 0.1133(5) 0.4473(5) 0.040(2) Uani 0.478(6) 1 d . . P A 1
O2 O 0.4995(5) 0.0417(6) 0.4735(6) 0.094(4) Uani 0.478(6) 1 d . . P A 1
C33 C 0.454(4) 0.181(3) 0.478(3) 0.052(4) Uani 0.522(6) 1 d . . P A 2
H33A H 0.472931 0.134718 0.514698 0.078 Uiso 0.522(6) 1 calc GR . P A 2
H33B H 0.390077 0.173884 0.451704 0.078 Uiso 0.522(6) 1 calc GR . P A 2
H33C H 0.462238 0.236802 0.504366 0.078 Uiso 0.522(6) 1 calc GR . P A 2
C31 C 0.4928(11) 0.0998(8) 0.3755(10) 0.045(3) Uani 0.522(6) 1 d . . P A 2
H31A H 0.434422 0.103432 0.338076 0.068 Uiso 0.522(6) 1 calc GR . P A 2
H31B H 0.493814 0.049545 0.407724 0.068 Uiso 0.522(6) 1 calc GR . P A 2
H31C H 0.539868 0.093997 0.350088 0.068 Uiso 0.522(6) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S5 2.6978(11) . ?
Cd1 S6 2.6854(8) . ?
Cd1 S4 2.7232(9) . ?
Cd1 S1 2.6642(12) . ?
Cd1 S3 2.6713(9) . ?
Cd1 S2 2.7499(9) . ?
S5 C15 1.721(3) . ?
S6 C15 1.721(3) . ?
S4 C8 1.719(3) . ?
S1 C1 1.719(3) . ?
S3 C8 1.716(3) . ?
S2 C1 1.725(3) . ?
N3 C15 1.341(3) . ?
N3 C19 1.478(3) . ?
N3 C16 1.473(4) . ?
N2 C8 1.347(3) . ?
N2 C12 1.468(4) . ?
N2 C9 1.470(4) . ?
N1 C5 1.460(4) . ?
N1 C1 1.341(4) . ?
N1 C2 1.469(4) . ?
N4 C23 1.500(3) . ?
N4 C26 1.512(4) . ?
N4 C27 1.503(4) . ?
N4 C22 1.493(4) . ?
C12 C13 1.525(4) . ?
C20 C19 1.514(4) . ?
C20 C21 1.515(4) . ?
C24 C25 1.530(4) . ?
C24 C23 1.531(4) . ?
C25 C26 1.524(5) . ?
C5 C6 1.518(4) . ?
C9 C10 1.520(4) . ?
C2 C3 1.514(4) . ?
C13 C14 1.517(5) . ?
C28 C27 1.519(5) . ?
C28 C29 1.535(5) . ?
C16 C17 1.533(4) . ?
C10 C11 1.527(4) . ?
C17 C18 1.512(5) . ?
C6 C7 1.520(5) . ?
C3 C4 1.526(5) . ?
C29 C30 1.513(6) . ?
C36 C35 1.54(6) . ?
O1 C32 1.207(8) . ?
C34 C35 1.523(18) . ?
C32 C33 1.52(5) . ?
C32 C31 1.486(16) . ?
C35 O2 1.207(10) . ?
O2 O2 1.624(14) 3_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S5 Cd1 S4 112.05(3) . . ?
S5 Cd1 S2 96.59(2) . . ?
S6 Cd1 S5 66.91(2) . . ?
S6 Cd1 S4 93.04(3) . . ?
S6 Cd1 S2 118.56(3) . . ?
S4 Cd1 S2 144.19(2) . . ?
S1 Cd1 S5 150.64(3) . . ?
S1 Cd1 S6 99.07(3) . . ?
S1 Cd1 S4 93.71(3) . . ?
S1 Cd1 S3 104.37(3) . . ?
S1 Cd1 S2 66.60(2) . . ?
S3 Cd1 S5 98.85(3) . . ?
S3 Cd1 S6 149.64(2) . . ?
S3 Cd1 S4 66.69(3) . . ?
S3 Cd1 S2 88.70(3) . . ?
C15 S5 Cd1 86.68(10) . . ?
C15 S6 Cd1 87.08(9) . . ?
C8 S4 Cd1 86.09(10) . . ?
C1 S1 Cd1 86.81(10) . . ?
C8 S3 Cd1 87.81(10) . . ?
C1 S2 Cd1 83.99(10) . . ?
C15 N3 C19 121.6(2) . . ?
C15 N3 C16 122.0(2) . . ?
C16 N3 C19 116.3(2) . . ?
C8 N2 C12 122.5(2) . . ?
C8 N2 C9 122.3(2) . . ?
C12 N2 C9 115.1(2) . . ?
S3 C8 S4 119.38(16) . . ?
N2 C8 S4 120.5(2) . . ?
N2 C8 S3 120.2(2) . . ?
C5 N1 C2 115.2(2) . . ?
C1 N1 C5 122.2(3) . . ?
C1 N1 C2 122.4(2) . . ?
C23 N4 C26 102.5(2) . . ?
C23 N4 C27 113.4(2) . . ?
C27 N4 C26 109.5(2) . . ?
C22 N4 C23 110.0(2) . . ?
C22 N4 C26 108.8(3) . . ?
C22 N4 C27 112.1(2) . . ?
N2 C12 C13 113.3(3) . . ?
S6 C15 S5 119.12(16) . . ?
N3 C15 S5 120.8(2) . . ?
N3 C15 S6 120.1(2) . . ?
C19 C20 C21 110.5(2) . . ?
C25 C24 C23 106.5(2) . . ?
C26 C25 C24 104.1(3) . . ?
N1 C5 C6 112.6(2) . . ?
S1 C1 S2 119.36(16) . . ?
N1 C1 S1 120.2(2) . . ?
N1 C1 S2 120.5(2) . . ?
N2 C9 C10 112.3(2) . . ?
N4 C23 C24 105.0(2) . . ?
N1 C2 C3 113.4(3) . . ?
N3 C19 C20 113.5(2) . . ?
C14 C13 C12 109.2(3) . . ?
C27 C28 C29 110.6(3) . . ?
N3 C16 C17 113.1(2) . . ?
N4 C26 C25 104.1(2) . . ?
N4 C27 C28 114.2(2) . . ?
C9 C10 C11 111.4(3) . . ?
C18 C17 C16 114.3(3) . . ?
C5 C6 C7 112.1(3) . . ?
C2 C3 C4 110.4(3) . . ?
C30 C29 C28 111.5(3) . . ?
O1 C32 C33 124(2) . . ?
O1 C32 C31 122.8(8) . . ?
C31 C32 C33 113(2) . . ?
C34 C35 C36 113(2) . . ?
O2 C35 C36 128(2) . . ?
O2 C35 C34 118.6(10) . . ?
C35 O2 O2 164.1(13) . 3_656 ?

_olex2_submission_original_sample_id '(C4C1py)[Cd((nPr)2dtc)3] '
_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_8D
_database_code_depnum_ccdc_archive 'CCDC 1820060'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        (C3mim)[Cd((iBu)2dtc)3]
_chemical_formula_moiety         'C27 H54 Cd N3 S6, C7 H13 N2'
_chemical_formula_sum            'C34 H67 Cd N5 S6'
_chemical_formula_weight         850.68
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6720(19)
_cell_length_b                   10.838(2)
_cell_length_c                   40.330(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.81(3)
_cell_angle_gamma                90
_cell_volume                     4222.5(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.050
_cell_measurement_theta_min      1.011
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            62981
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.050
_diffrn_reflns_theta_min         1.011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Australian Synchrotron MX1'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10723
_reflns_number_total             12234
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips et al. 2002)'
_computing_data_reduction        'XDS (kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         12234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.052
_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)+(0.0519P)²+2.2536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C16(H16), C21(H21), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C2(H2A,H2B), C15(H15A,H15B), C6(H6A,H6B), C32(H32A,H32B),
 C24(H24A,H24B), C20(H20A,H20B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C31(H31), C30(H30)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C4(H4A,H4B,H4C), C26(H26A,H26B,H26C), C5(H5A,H5B,H5C),
 C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C),
 C34(H34A,H34B,H34C), C22(H22A,H22B,H22C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.13550(2) 0.48942(2) 0.13963(2) 0.01415(4) Uani 1 1 d . . . . .
S4 S 0.32498(4) 0.53175(4) 0.09381(2) 0.01870(9) Uani 1 1 d . . . . .
S2 S 0.22376(4) 0.65325(4) 0.18643(2) 0.01613(8) Uani 1 1 d . . . . .
S1 S -0.05035(4) 0.53032(4) 0.18510(2) 0.01539(8) Uani 1 1 d . . . . .
S5 S 0.04265(4) 0.27881(4) 0.11023(2) 0.01762(8) Uani 1 1 d . . . . .
S6 S 0.25797(4) 0.28300(4) 0.16519(2) 0.01546(8) Uani 1 1 d . . . . .
S3 S 0.04767(4) 0.64835(4) 0.09078(2) 0.01742(8) Uani 1 1 d . . . . .
N1 N 0.03853(13) 0.68807(14) 0.23250(3) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.23648(14) 0.68271(14) 0.04541(3) 0.0169(3) Uani 1 1 d . . . . .
C10 C 0.20602(16) 0.62659(16) 0.07382(4) 0.0148(3) Uani 1 1 d . . . . .
C1 C 0.06753(15) 0.63011(15) 0.20436(4) 0.0139(3) Uani 1 1 d . . . . .
C18 C 0.4898(2) 0.8608(2) 0.03371(5) 0.0302(4) Uani 1 1 d . . . . .
H18A H 0.573191 0.901861 0.043054 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.407698 0.898843 0.042688 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.485606 0.869449 0.009488 0.045 Uiso 1 1 calc GR . . . .
C3 C -0.21507(16) 0.74121(16) 0.23342(4) 0.0166(3) Uani 1 1 d . . . . .
H3 H -0.215334 0.733273 0.208716 0.020 Uiso 1 1 calc R . . . .
C19 C 0.15200(15) 0.19980(16) 0.13762(4) 0.0146(3) Uani 1 1 d . . . . .
C11 C 0.14153(17) 0.77165(17) 0.02867(4) 0.0198(3) Uani 1 1 d . . . . .
H11A H 0.196236 0.827114 0.014870 0.024 Uiso 1 1 calc R . . . .
H11B H 0.099403 0.822981 0.045797 0.024 Uiso 1 1 calc R . . . .
C2 C -0.09284(16) 0.66652(16) 0.24853(4) 0.0158(3) Uani 1 1 d . . . . .
H2A H -0.080131 0.687466 0.272381 0.019 Uiso 1 1 calc R . . . .
H2B H -0.115807 0.577638 0.246933 0.019 Uiso 1 1 calc R . . . .
N3 N 0.15446(13) 0.07613(14) 0.13784(3) 0.0145(3) Uani 1 1 d . . . . .
C15 C 0.36674(16) 0.65386(17) 0.02941(4) 0.0188(3) Uani 1 1 d . . . . .
H15A H 0.353586 0.671593 0.005381 0.023 Uiso 1 1 calc R . . . .
H15B H 0.384849 0.564325 0.031814 0.023 Uiso 1 1 calc R . . . .
C6 C 0.13413(16) 0.78005(16) 0.24784(4) 0.0161(3) Uani 1 1 d . . . . .
H6A H 0.079670 0.839378 0.260549 0.019 Uiso 1 1 calc R . . . .
H6B H 0.177391 0.826614 0.229945 0.019 Uiso 1 1 calc R . . . .
C7 C 0.24952(17) 0.72657(16) 0.27112(4) 0.0177(3) Uani 1 1 d . . . . .
H7 H 0.297294 0.659023 0.259262 0.021 Uiso 1 1 calc R . . . .
N5 N 0.66173(14) 0.35331(14) 0.10973(4) 0.0172(3) Uani 1 1 d . . . . .
C12 C 0.02512(18) 0.71448(19) 0.00660(5) 0.0228(4) Uani 1 1 d . . . . .
H12 H -0.033544 0.662537 0.020828 0.027 Uiso 1 1 calc R . . . .
C4 C -0.34996(17) 0.68551(18) 0.24523(4) 0.0207(3) Uani 1 1 d . . . . .
H4A H -0.352142 0.693655 0.269396 0.031 Uiso 1 1 calc GR . . . .
H4B H -0.354734 0.598021 0.239138 0.031 Uiso 1 1 calc GR . . . .
H4C H -0.429147 0.729272 0.234686 0.031 Uiso 1 1 calc GR . . . .
C16 C 0.49449(18) 0.72378(19) 0.04290(5) 0.0226(4) Uani 1 1 d . . . . .
H16 H 0.499343 0.716724 0.067650 0.027 Uiso 1 1 calc R . . . .
C32 C 0.66391(18) 0.22654(18) 0.09677(5) 0.0226(3) Uani 1 1 d . . . . .
H32A H 0.630702 0.169595 0.113849 0.027 Uiso 1 1 calc R . . . .
H32B H 0.760598 0.203721 0.092567 0.027 Uiso 1 1 calc R . . . .
C26 C 0.47764(17) -0.06053(19) 0.18196(5) 0.0238(4) Uani 1 1 d . . . . .
H26A H 0.436620 -0.137701 0.189466 0.036 Uiso 1 1 calc GR . . . .
H26B H 0.478622 0.000185 0.199976 0.036 Uiso 1 1 calc GR . . . .
H26C H 0.572607 -0.076009 0.175616 0.036 Uiso 1 1 calc GR . . . .
C5 C -0.20469(18) 0.87779(17) 0.24231(5) 0.0210(3) Uani 1 1 d . . . . .
H5A H -0.285817 0.921452 0.232685 0.032 Uiso 1 1 calc GR . . . .
H5B H -0.120534 0.912520 0.233452 0.032 Uiso 1 1 calc GR . . . .
H5C H -0.201058 0.887161 0.266506 0.032 Uiso 1 1 calc GR . . . .
C9 C 0.35352(17) 0.82910(18) 0.27938(5) 0.0215(3) Uani 1 1 d . . . . .
H9A H 0.307560 0.896031 0.290913 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.390215 0.860827 0.258823 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.429641 0.796349 0.293712 0.032 Uiso 1 1 calc GR . . . .
C29 C 0.58252(16) 0.39500(17) 0.13352(4) 0.0181(3) Uani 1 1 d . . . . .
H29 H 0.514888 0.348670 0.144448 0.022 Uiso 1 1 calc R . . . .
C21 C -0.08187(17) -0.01599(16) 0.12421(5) 0.0182(3) Uani 1 1 d . . . . .
H21 H -0.119242 0.065106 0.131496 0.022 Uiso 1 1 calc R . . . .
C17 C 0.62317(19) 0.6618(2) 0.02965(6) 0.0327(5) Uani 1 1 d . . . . .
H17A H 0.626178 0.575179 0.036596 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.706418 0.704308 0.038536 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.619162 0.666399 0.005355 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.19369(19) 0.67436(18) 0.30309(5) 0.0230(3) Uani 1 1 d . . . . .
H8A H 0.270504 0.641174 0.317120 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.127234 0.608353 0.297573 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.147575 0.740127 0.315041 0.034 Uiso 1 1 calc GR . . . .
C24 C 0.24246(17) 0.00722(15) 0.16230(4) 0.0162(3) Uani 1 1 d . . . . .
H24A H 0.200456 -0.074795 0.165748 0.019 Uiso 1 1 calc R . . . .
H24B H 0.243969 0.051717 0.183752 0.019 Uiso 1 1 calc R . . . .
C23 C -0.16887(18) -0.05967(19) 0.09373(5) 0.0241(4) Uani 1 1 d . . . . .
H23A H -0.134310 -0.139687 0.086420 0.036 Uiso 1 1 calc GR . . . .
H23B H -0.162293 0.000715 0.075793 0.036 Uiso 1 1 calc GR . . . .
H23C H -0.265713 -0.068027 0.099469 0.036 Uiso 1 1 calc GR . . . .
C34 C 0.42028(19) 0.2097(2) 0.06986(5) 0.0270(4) Uani 1 1 d . . . . .
H34A H 0.398415 0.146213 0.086097 0.041 Uiso 1 1 calc GR . . . .
H34B H 0.370433 0.192028 0.048646 0.041 Uiso 1 1 calc GR . . . .
H34C H 0.392146 0.290686 0.077963 0.041 Uiso 1 1 calc GR . . . .
C22 C -0.09018(18) -0.10750(18) 0.15281(5) 0.0225(3) Uani 1 1 d . . . . .
H22A H -0.186941 -0.117383 0.158470 0.034 Uiso 1 1 calc GR . . . .
H22B H -0.035781 -0.076439 0.172186 0.034 Uiso 1 1 calc GR . . . .
H22C H -0.053151 -0.187421 0.146140 0.034 Uiso 1 1 calc GR . . . .
C13 C 0.0792(2) 0.6336(2) -0.02072(5) 0.0290(4) Uani 1 1 d . . . . .
H13A H 0.001030 0.600617 -0.034355 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.132902 0.565156 -0.010759 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.138468 0.682746 -0.034657 0.043 Uiso 1 1 calc GR . . . .
C31 C 0.74527(17) 0.44807(18) 0.09990(5) 0.0203(3) Uani 1 1 d . . . . .
H31 H 0.811324 0.444194 0.083258 0.024 Uiso 1 1 calc R . . . .
C14 C -0.0642(2) 0.8193(3) -0.00816(6) 0.0364(5) Uani 1 1 d . . . . .
H14A H -0.007066 0.873514 -0.021305 0.055 Uiso 1 1 calc GR . . . .
H14B H -0.103311 0.866780 0.009810 0.055 Uiso 1 1 calc GR . . . .
H14C H -0.139385 0.784685 -0.022445 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.71551(17) 0.54754(18) 0.11841(5) 0.0206(3) Uani 1 1 d . . . . .
H30 H 0.756645 0.626912 0.117221 0.025 Uiso 1 1 calc R . . . .
C20 C 0.06782(17) 0.00373(15) 0.11386(4) 0.0163(3) Uani 1 1 d . . . . .
H20A H 0.111577 -0.077868 0.110918 0.020 Uiso 1 1 calc R . . . .
H20B H 0.065248 0.046340 0.092121 0.020 Uiso 1 1 calc R . . . .
C27 C 0.39977(18) -0.09647(19) 0.12222(5) 0.0239(4) Uani 1 1 d . . . . .
H27A H 0.496825 -0.109302 0.117188 0.036 Uiso 1 1 calc GR . . . .
H27B H 0.349983 -0.059092 0.102997 0.036 Uiso 1 1 calc GR . . . .
H27C H 0.357348 -0.175972 0.127269 0.036 Uiso 1 1 calc GR . . . .
N4 N 0.61469(15) 0.51242(15) 0.13924(4) 0.0192(3) Uani 1 1 d . . . . .
C33 C 0.57534(19) 0.2099(2) 0.06499(5) 0.0260(4) Uani 1 1 d . . . . .
H33A H 0.600765 0.130905 0.054550 0.031 Uiso 1 1 calc R . . . .
H33B H 0.596745 0.277094 0.049437 0.031 Uiso 1 1 calc R . . . .
C25 C 0.39222(17) -0.01087(16) 0.15214(5) 0.0183(3) Uani 1 1 d . . . . .
H25 H 0.430406 0.071385 0.146067 0.022 Uiso 1 1 calc R . . . .
C28 C 0.55005(19) 0.5919(2) 0.16341(5) 0.0262(4) Uani 1 1 d . . . . .
H28A H 0.489633 0.542230 0.176945 0.039 Uiso 1 1 calc GR . . . .
H28B H 0.495182 0.655806 0.151688 0.039 Uiso 1 1 calc GR . . . .
H28C H 0.622081 0.630881 0.177792 0.039 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S4 2.7047(9) . ?
Cd1 S2 2.6994(6) . ?
Cd1 S1 2.6671(8) . ?
Cd1 S5 2.7052(6) . ?
Cd1 S6 2.7112(6) . ?
Cd1 S3 2.7214(6) . ?
S4 C10 1.7146(17) . ?
S2 C1 1.7252(16) . ?
S1 C1 1.7280(17) . ?
S5 C19 1.7196(17) . ?
S6 C19 1.7286(17) . ?
S3 C10 1.7239(16) . ?
N1 C1 1.339(2) . ?
N1 C2 1.472(2) . ?
N1 C6 1.475(2) . ?
N2 C10 1.342(2) . ?
N2 C11 1.472(2) . ?
N2 C15 1.477(2) . ?
C18 C16 1.531(3) . ?
C3 C2 1.534(2) . ?
C3 C4 1.534(2) . ?
C3 C5 1.525(3) . ?
C19 N3 1.341(2) . ?
C11 C12 1.532(3) . ?
N3 C24 1.474(2) . ?
N3 C20 1.474(2) . ?
C15 C16 1.527(2) . ?
C6 C7 1.536(2) . ?
C7 C9 1.525(2) . ?
C7 C8 1.530(3) . ?
N5 C32 1.470(2) . ?
N5 C29 1.335(2) . ?
N5 C31 1.377(2) . ?
C12 C13 1.521(3) . ?
C12 C14 1.530(3) . ?
C16 C17 1.533(3) . ?
C32 C33 1.517(3) . ?
C26 C25 1.524(3) . ?
C29 N4 1.328(2) . ?
C21 C23 1.530(3) . ?
C21 C22 1.526(3) . ?
C21 C20 1.541(2) . ?
C24 C25 1.537(2) . ?
C34 C33 1.522(3) . ?
C31 C30 1.350(3) . ?
C30 N4 1.372(2) . ?
C27 C25 1.527(3) . ?
N4 C28 1.464(2) . ?

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
S4 Cd1 S5 93.741(17) . . ?
S4 Cd1 S6 95.835(16) . . ?
S4 Cd1 S3 66.172(17) . . ?
S2 Cd1 S4 99.467(19) . . ?
S2 Cd1 S5 161.497(14) . . ?
S2 Cd1 S6 99.18(2) . . ?
S2 Cd1 S3 99.60(2) . . ?
S1 Cd1 S4 160.662(17) . . ?
S1 Cd1 S2 67.081(17) . . ?
S1 Cd1 S5 102.776(16) . . ?
S1 Cd1 S6 99.925(16) . . ?
S1 Cd1 S3 101.276(19) . . ?
S5 Cd1 S6 66.41(2) . . ?
S5 Cd1 S3 97.57(2) . . ?
S6 Cd1 S3 155.864(14) . . ?
C10 S4 Cd1 87.79(6) . . ?
C1 S2 Cd1 86.79(6) . . ?
C1 S1 Cd1 87.77(5) . . ?
C19 S5 Cd1 87.60(6) . . ?
C19 S6 Cd1 87.23(6) . . ?
C10 S3 Cd1 87.06(6) . . ?
C1 N1 C2 121.26(14) . . ?
C1 N1 C6 121.30(13) . . ?
C2 N1 C6 117.38(13) . . ?
C10 N2 C11 122.00(14) . . ?
C10 N2 C15 120.31(14) . . ?
C11 N2 C15 117.68(13) . . ?
S4 C10 S3 118.96(10) . . ?
N2 C10 S4 120.18(12) . . ?
N2 C10 S3 120.87(12) . . ?
S2 C1 S1 118.34(9) . . ?
N1 C1 S2 120.75(12) . . ?
N1 C1 S1 120.92(12) . . ?
C2 C3 C4 108.63(14) . . ?
C5 C3 C2 112.22(14) . . ?
C5 C3 C4 110.86(14) . . ?
S5 C19 S6 118.68(11) . . ?
N3 C19 S5 120.81(12) . . ?
N3 C19 S6 120.50(12) . . ?
N2 C11 C12 115.21(16) . . ?
N1 C2 C3 114.00(13) . . ?
C19 N3 C24 121.36(13) . . ?
C19 N3 C20 121.23(13) . . ?
C24 N3 C20 117.41(14) . . ?
N2 C15 C16 115.59(15) . . ?
N1 C6 C7 115.02(14) . . ?
C9 C7 C6 108.07(14) . . ?
C9 C7 C8 109.98(15) . . ?
C8 C7 C6 112.25(14) . . ?
C29 N5 C32 126.17(15) . . ?
C29 N5 C31 108.66(15) . . ?
C31 N5 C32 125.15(15) . . ?
C13 C12 C11 112.66(15) . . ?
C13 C12 C14 110.72(17) . . ?
C14 C12 C11 108.11(18) . . ?
C18 C16 C17 110.81(16) . . ?
C15 C16 C18 112.42(16) . . ?
C15 C16 C17 108.37(16) . . ?
N5 C32 C33 113.22(15) . . ?
N4 C29 N5 108.14(15) . . ?
C23 C21 C20 108.19(15) . . ?
C22 C21 C23 111.02(15) . . ?
C22 C21 C20 112.32(14) . . ?
N3 C24 C25 114.01(14) . . ?
C30 C31 N5 107.00(16) . . ?
C31 C30 N4 107.11(17) . . ?
N3 C20 C21 114.04(14) . . ?
C29 N4 C30 109.09(15) . . ?
C29 N4 C28 125.15(16) . . ?
C30 N4 C28 125.74(17) . . ?
C32 C33 C34 114.22(16) . . ?
C26 C25 C24 108.43(15) . . ?
C26 C25 C27 111.36(15) . . ?
C27 C25 C24 111.74(14) . . ?

_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_8B_CH3CO
_database_code_depnum_ccdc_archive 'CCDC 1820059'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            (Pr4N)[Cd((iBu)2dtc)3].(CH3)CO
_chemical_name_systematic        
'tetrapropyammonium cadmium tris(diisobutyldithiocarbonate)'
_chemical_formula_moiety         'C27 H54 Cd N3 S6, C12 H28 N, C3 H6 O'
_chemical_formula_sum            'C42 H88 Cd N4 O S6'
_chemical_formula_weight         969.92
_chemical_absolute_configuration ?
_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 0.0030 0.0020 '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 -0.8050 1.2290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1240 0.1240 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.093(4)
_cell_length_b                   22.769(5)
_cell_length_c                   10.847(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5209.5(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6530
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.033
_exptl_absorpt_coefficient_mu    0.693
_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            'colourless transparent'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_recrystallization_method ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            64215
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.909
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Australian Synchrotron MX1'
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                11911
_reflns_number_total             12375
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
__reflns_threshold_expression    'I > 2\s(I)'
_computing_cell_refinement       'XDS (kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips et al. 2002)'
_computing_data_reduction        'XDS (kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 5413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         12375
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.122
_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)+(0.0463P)²+5.3245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C39) = Uanis(C39A)
Uanis(C37) = Uanis(C38A)
3. Others
 Fixed Sof: H37A(0.5) H37B(0.5) H37C(0.5) H37D(0.5) C38A(0.5) H38A(0.5)
 H38B(0.5) C38(0.5) H38C(0.5) H38D(0.5) C39A(0.5) H39A(0.5) H39B(0.5) H39C(0.5)
 C39(0.5) H39D(0.5) H39E(0.5) H39F(0.5)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C7(H7), C25(H25), C21(H21), C12(H12), C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C24(H24A,H24B), C6(H6A,H6B), C20(H20A,H20B), C31(H31A,H31B),
 C28(H28A,H28B), C34(H34A,H34B), C29(H29A,H29B), C35(H35A,H35B), C11(H11A,H11B),
  C15(H15A,H15B), C32(H32A,H32B), C37(H37A,H37B), C37(H37C,H37D), C38A(H38A,
 H38B), C38(H38C,H38D)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C36(H36A,
 H36B,H36C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C18(H18A,H18B,H18C),
 C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C42(H42A,
 H42B,H42C), C40(H40A,H40B,H40C), C39A(H39A,H39B,H39C), C39(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.50774(2) 0.20555(2) 0.60520(3) 0.02057(8) Uani 1 1 d . . . . .
S1 S 0.56683(5) 0.13736(4) 0.76963(10) 0.02271(19) Uani 1 1 d . . . . .
S4 S 0.57176(4) 0.17573(5) 0.39766(9) 0.02244(19) Uani 1 1 d . . . . .
S6 S 0.44547(5) 0.27576(5) 0.76518(10) 0.0254(2) Uani 1 1 d . . . . .
S3 S 0.44897(5) 0.23906(5) 0.39685(10) 0.02371(19) Uani 1 1 d . . . . .
S2 S 0.44704(5) 0.10425(5) 0.64391(9) 0.0239(2) Uani 1 1 d . . . . .
S5 S 0.56687(5) 0.30975(5) 0.64698(11) 0.0297(2) Uani 1 1 d . . . . .
N1 N 0.50554(17) 0.03668(17) 0.8096(4) 0.0249(7) Uani 1 1 d . . . . .
C3 C 0.6154(2) -0.0038(2) 0.8443(5) 0.0272(9) Uani 1 1 d . . . . .
H3 H 0.628220 0.021402 0.773006 0.033 Uiso 1 1 calc R . . . .
C7 C 0.3942(2) 0.0061(2) 0.8631(5) 0.0270(9) Uani 1 1 d . . . . .
H7 H 0.383502 0.048641 0.852907 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5551(2) 0.02207(19) 0.9015(4) 0.0254(8) Uani 1 1 d . . . . .
H2A H 0.537582 -0.006492 0.961249 0.030 Uiso 1 1 calc R . . . .
H2B H 0.566432 0.058118 0.947598 0.030 Uiso 1 1 calc R . . . .
C24 C 0.4539(3) 0.3914(2) 0.8958(5) 0.0341(10) Uani 1 1 d . . . . .
H24A H 0.470691 0.421376 0.953319 0.041 Uiso 1 1 calc R . . . .
H24B H 0.445920 0.355255 0.943937 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4544(2) -0.00663(19) 0.7903(4) 0.0260(9) Uani 1 1 d . . . . .
H6A H 0.470292 -0.045991 0.813757 0.031 Uiso 1 1 calc R . . . .
H6B H 0.443815 -0.007784 0.701395 0.031 Uiso 1 1 calc R . . . .
N4 N 0.25370(18) 0.2514(2) 0.5343(4) 0.0365(10) Uani 1 1 d . . . . .
C20 C 0.5495(2) 0.4246(2) 0.7757(5) 0.0376(11) Uani 1 1 d . . . . .
H20A H 0.530641 0.463051 0.797224 0.045 Uiso 1 1 calc R . . . .
H20B H 0.557492 0.424674 0.685793 0.045 Uiso 1 1 calc R . . . .
C5 C 0.6686(2) -0.0028(2) 0.9395(5) 0.0328(10) Uani 1 1 d . . . . .
H5A H 0.678310 0.037964 0.961555 0.049 Uiso 1 1 calc GR . . . .
H5B H 0.706468 -0.021428 0.904754 0.049 Uiso 1 1 calc GR . . . .
H5C H 0.655165 -0.024269 1.013286 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.3905(3) 0.4135(2) 0.8440(5) 0.0387(11) Uani 1 1 d . . . . .
H25 H 0.374995 0.384233 0.782159 0.046 Uiso 1 1 calc R . . . .
C9 C 0.3398(2) -0.0305(2) 0.8097(5) 0.0314(9) Uani 1 1 d . . . . .
H9A H 0.331645 -0.018292 0.724460 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.301466 -0.024373 0.859220 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.351337 -0.072144 0.811190 0.047 Uiso 1 1 calc GR . . . .
C4 C 0.6046(2) -0.0661(2) 0.7977(4) 0.0310(9) Uani 1 1 d . . . . .
H4A H 0.594784 -0.091878 0.867427 0.047 Uiso 1 1 calc GR . . . .
H4B H 0.643033 -0.080156 0.756257 0.047 Uiso 1 1 calc GR . . . .
H4C H 0.569160 -0.066307 0.739353 0.047 Uiso 1 1 calc GR . . . .
C31 C 0.2060(2) 0.2859(3) 0.6097(7) 0.0485(13) Uani 1 1 d . . . . .
H31A H 0.181021 0.257812 0.659514 0.058 Uiso 1 1 calc R . . . .
H31B H 0.176387 0.305561 0.552210 0.058 Uiso 1 1 calc R . . . .
C8 C 0.4023(2) -0.0065(2) 0.9994(4) 0.0287(9) Uani 1 1 d . . . . .
H8A H 0.413301 -0.047910 1.010944 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.362577 0.002124 1.042681 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.436238 0.018279 1.032714 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.6137(3) 0.4193(3) 0.8422(7) 0.0526(16) Uani 1 1 d . . . . .
H21 H 0.629806 0.378379 0.830652 0.063 Uiso 1 1 calc R . . . .
C1 C 0.50627(19) 0.08760(19) 0.7480(4) 0.0220(8) Uani 1 1 d . . . . .
N3 N 0.50280(19) 0.37871(18) 0.8028(4) 0.0311(8) Uani 1 1 d . . . . .
C19 C 0.50475(19) 0.3265(2) 0.7452(4) 0.0243(8) Uani 1 1 d . . . . .
C28 C 0.2950(2) 0.2923(2) 0.4597(5) 0.0339(10) Uani 1 1 d . . . . .
H28A H 0.329746 0.269144 0.422408 0.041 Uiso 1 1 calc R . . . .
H28B H 0.314457 0.321264 0.516297 0.041 Uiso 1 1 calc R . . . .
C34 C 0.2155(3) 0.2113(3) 0.4492(7) 0.0476(14) Uani 1 1 d . . . . .
H34A H 0.186739 0.235787 0.398491 0.057 Uiso 1 1 calc R . . . .
H34B H 0.188931 0.184995 0.500171 0.057 Uiso 1 1 calc R . . . .
C29 C 0.2607(2) 0.3259(2) 0.3566(5) 0.0364(11) Uani 1 1 d . . . . .
H29A H 0.248232 0.298210 0.290450 0.044 Uiso 1 1 calc R . . . .
H29B H 0.221779 0.344296 0.389727 0.044 Uiso 1 1 calc R . . . .
C35 C 0.2574(3) 0.1733(3) 0.3619(7) 0.0571(17) Uani 1 1 d . . . . .
H35A H 0.285769 0.199047 0.313451 0.069 Uiso 1 1 calc R . . . .
H35B H 0.284052 0.146418 0.411571 0.069 Uiso 1 1 calc R . . . .
C36 C 0.2163(4) 0.1380(3) 0.2759(9) 0.079(3) Uani 1 1 d . . . . .
H36A H 0.243215 0.114366 0.221473 0.119 Uiso 1 1 calc GR . . . .
H36B H 0.190272 0.164660 0.226227 0.119 Uiso 1 1 calc GR . . . .
H36C H 0.188722 0.112049 0.324014 0.119 Uiso 1 1 calc GR . . . .
C12 C 0.40183(17) 0.20128(17) 0.1088(6) 0.0259(7) Uani 1 1 d . . . . .
H12 H 0.390915 0.184599 0.191363 0.031 Uiso 1 1 calc R . . . .
N2 N 0.51266(17) 0.21034(16) 0.1929(4) 0.0240(7) Uani 1 1 d . . . . .
C16 C 0.62342(19) 0.21746(18) 0.1057(6) 0.0303(8) Uani 1 1 d . . . . .
H16 H 0.636873 0.232529 0.188230 0.036 Uiso 1 1 calc R . . . .
C10 C 0.51119(19) 0.20831(17) 0.3159(4) 0.0219(8) Uani 1 1 d . . . . .
C11 C 0.46165(19) 0.23939(17) 0.1224(4) 0.0246(8) Uani 1 1 d . . . . .
H11A H 0.477774 0.249427 0.039343 0.030 Uiso 1 1 calc R . . . .
H11B H 0.450122 0.276516 0.164293 0.030 Uiso 1 1 calc R . . . .
C15 C 0.56284(18) 0.18086(18) 0.1217(4) 0.0248(8) Uani 1 1 d . . . . .
H15A H 0.545984 0.170910 0.039104 0.030 Uiso 1 1 calc R . . . .
H15B H 0.573918 0.143582 0.163451 0.030 Uiso 1 1 calc R . . . .
C30 C 0.3038(3) 0.3726(3) 0.3045(6) 0.0485(14) Uani 1 1 d . . . . .
H30A H 0.283720 0.390635 0.232481 0.073 Uiso 1 1 calc GR . . . .
H30B H 0.344193 0.354712 0.279939 0.073 Uiso 1 1 calc GR . . . .
H30C H 0.311632 0.402635 0.367339 0.073 Uiso 1 1 calc GR . . . .
C32 C 0.2338(3) 0.3328(3) 0.6971(5) 0.0471(14) Uani 1 1 d . . . . .
H32A H 0.209368 0.332051 0.774971 0.056 Uiso 1 1 calc R . . . .
H32B H 0.278015 0.321705 0.716982 0.056 Uiso 1 1 calc R . . . .
C33 C 0.2338(3) 0.3948(3) 0.6483(7) 0.0575(16) Uani 1 1 d . . . . .
H33A H 0.265238 0.398351 0.582182 0.086 Uiso 1 1 calc GR . . . .
H33B H 0.244513 0.422059 0.715097 0.086 Uiso 1 1 calc GR . . . .
H33C H 0.191669 0.404378 0.615951 0.086 Uiso 1 1 calc GR . . . .
C18 C 0.6753(2) 0.1768(3) 0.0558(5) 0.0359(11) Uani 1 1 d . . . . .
H18A H 0.682381 0.144576 0.114166 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.714634 0.199033 0.045127 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.661927 0.160617 -0.023861 0.054 Uiso 1 1 calc GR . . . .
C17 C 0.6131(3) 0.2694(2) 0.0200(5) 0.0401(12) Uani 1 1 d . . . . .
H17A H 0.600907 0.255145 -0.061886 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.652469 0.292131 0.013522 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.579407 0.294501 0.052981 0.060 Uiso 1 1 calc GR . . . .
C14 C 0.4128(2) 0.1506(2) 0.0195(4) 0.0299(9) Uani 1 1 d . . . . .
H14A H 0.423846 0.166280 -0.061875 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.374134 0.127012 0.013146 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.447607 0.126019 0.049885 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.3470(2) 0.2397(2) 0.0659(5) 0.0345(10) Uani 1 1 d . . . . .
H13A H 0.338796 0.270172 0.127644 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.309031 0.215435 0.055430 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.358009 0.258141 -0.012832 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.3962(3) 0.4724(3) 0.7807(8) 0.0607(19) Uani 1 1 d . . . . .
H26A H 0.415229 0.500878 0.837525 0.091 Uiso 1 1 calc GR . . . .
H26B H 0.354000 0.486113 0.756099 0.091 Uiso 1 1 calc GR . . . .
H26C H 0.423065 0.468543 0.707418 0.091 Uiso 1 1 calc GR . . . .
C27 C 0.3432(3) 0.4157(3) 0.9499(7) 0.0622(19) Uani 1 1 d . . . . .
H27A H 0.337214 0.376094 0.983450 0.093 Uiso 1 1 calc GR . . . .
H27B H 0.302479 0.430714 0.919738 0.093 Uiso 1 1 calc GR . . . .
H27C H 0.359299 0.441660 1.014770 0.093 Uiso 1 1 calc GR . . . .
C23 C 0.6073(4) 0.4310(3) 0.9811(7) 0.075(3) Uani 1 1 d . . . . .
H23A H 0.595978 0.472220 0.994583 0.113 Uiso 1 1 calc GR . . . .
H23B H 0.647649 0.422438 1.022002 0.113 Uiso 1 1 calc GR . . . .
H23C H 0.574049 0.405666 1.015361 0.113 Uiso 1 1 calc GR . . . .
C22 C 0.6603(3) 0.4617(3) 0.7802(10) 0.080(3) Uani 1 1 d . . . . .
H22A H 0.667603 0.449265 0.694934 0.119 Uiso 1 1 calc GR . . . .
H22B H 0.700507 0.461487 0.825376 0.119 Uiso 1 1 calc GR . . . .
H22C H 0.642461 0.501458 0.780806 0.119 Uiso 1 1 calc GR . . . .
O1 O 0.4590(3) 0.4130(3) 0.2362(6) 0.097(2) Uani 1 1 d . . . . .
C42 C 0.4609(4) 0.4029(3) 0.4565(7) 0.067(2) Uani 1 1 d . . . . .
H42A H 0.489509 0.427026 0.506351 0.100 Uiso 1 1 calc GR . . . .
H42B H 0.456031 0.364188 0.494914 0.100 Uiso 1 1 calc GR . . . .
H42C H 0.419370 0.422070 0.451068 0.100 Uiso 1 1 calc GR . . . .
C41 C 0.4885(4) 0.3956(3) 0.3269(8) 0.0599(19) Uani 1 1 d . . . . .
C40 C 0.5504(4) 0.3664(3) 0.3199(8) 0.0661(19) Uani 1 1 d . . . . .
H40A H 0.544634 0.323833 0.328147 0.099 Uiso 1 1 calc GR . . . .
H40B H 0.577645 0.380647 0.386658 0.099 Uiso 1 1 calc GR . . . .
H40C H 0.570218 0.375084 0.240295 0.099 Uiso 1 1 calc GR . . . .
C37 C 0.2971(3) 0.2161(3) 0.6184(8) 0.0597(17) Uani 1 1 d . . . . .
H37A H 0.329364 0.242063 0.656121 0.072 Uiso 0.5 1 calc R . P A 1
H37B H 0.319205 0.185201 0.570665 0.072 Uiso 0.5 1 calc R . P A 1
H37C H 0.310132 0.242456 0.686424 0.072 Uiso 0.5 1 calc R . P B 2
H37D H 0.335850 0.206989 0.570582 0.072 Uiso 0.5 1 calc R . P B 2
C38A C 0.2527(7) 0.1861(7) 0.7263(15) 0.0597(17) Uani 0.5 1 d . . P C 1
H38A H 0.238007 0.216370 0.785234 0.072 Uiso 0.5 1 calc R . P C 1
H38B H 0.215175 0.166931 0.689162 0.072 Uiso 0.5 1 calc R . P C 1
C38 C 0.2744(8) 0.1574(8) 0.6786(13) 0.070(5) Uani 0.5 1 d . . P C 2
H38C H 0.233819 0.143467 0.643278 0.084 Uiso 0.5 1 calc R . P C 2
H38D H 0.306750 0.125993 0.672122 0.084 Uiso 0.5 1 calc R . P C 2
C39A C 0.2930(7) 0.1417(7) 0.7907(13) 0.061(3) Uani 0.5 1 d . . P C 1
H39A H 0.299510 0.107730 0.736699 0.092 Uiso 0.5 1 calc GR . P C 1
H39B H 0.271908 0.129012 0.866663 0.092 Uiso 0.5 1 calc GR . P C 1
H39C H 0.334157 0.159243 0.811100 0.092 Uiso 0.5 1 calc GR . P C 1
C39 C 0.2670(8) 0.1788(8) 0.8071(14) 0.061(3) Uani 0.5 1 d . . P C 2
H39D H 0.225978 0.198658 0.815620 0.092 Uiso 0.5 1 calc GR . P C 2
H39E H 0.301182 0.206389 0.826452 0.092 Uiso 0.5 1 calc GR . P C 2
H39F H 0.268780 0.145421 0.864112 0.092 Uiso 0.5 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S1 2.6731(11) . ?
Cd1 S4 2.7115(11) . ?
Cd1 S6 2.7003(11) . ?
Cd1 S3 2.6881(12) . ?
Cd1 S2 2.6713(11) . ?
Cd1 S5 2.7184(12) . ?
S1 C1 1.724(4) . ?
S4 C10 1.723(4) . ?
S6 C19 1.716(4) . ?
S3 C10 1.727(4) . ?
S2 C1 1.726(4) . ?
S5 C19 1.731(4) . ?
N1 C2 1.483(6) . ?
N1 C6 1.476(5) . ?
N1 C1 1.339(6) . ?
C3 C2 1.532(6) . ?
C3 C5 1.524(7) . ?
C3 C4 1.524(7) . ?
C7 C6 1.524(7) . ?
C7 C9 1.532(7) . ?
C7 C8 1.516(7) . ?
C24 C25 1.535(7) . ?
C24 N3 1.471(6) . ?
N4 C31 1.515(8) . ?
N4 C28 1.510(6) . ?
N4 C34 1.528(7) . ?
N4 C37 1.523(7) . ?
C20 C21 1.538(8) . ?
C20 N3 1.466(6) . ?
C25 C26 1.513(8) . ?
C25 C27 1.524(8) . ?
C31 C32 1.543(10) . ?
C21 C23 1.536(11) . ?
C21 C22 1.533(10) . ?
N3 C19 1.343(6) . ?
C28 C29 1.534(7) . ?
C34 C35 1.558(10) . ?
C29 C30 1.509(7) . ?
C35 C36 1.505(9) . ?
C12 C11 1.538(5) . ?
C12 C14 1.523(7) . ?
C12 C13 1.522(6) . ?
N2 C10 1.336(6) . ?
N2 C11 1.476(5) . ?
N2 C15 1.472(5) . ?
C16 C15 1.535(5) . ?
C16 C18 1.532(6) . ?
C16 C17 1.520(7) . ?
C32 C33 1.508(10) . ?
O1 C41 1.229(9) . ?
C42 C41 1.530(12) . ?
C41 C40 1.468(11) . ?
C37 C38A 1.647(18) . ?
C37 C38 1.563(19) . ?
C38A C39A 1.494(18) . ?
C38 C39 1.49(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cd1 S4 100.15(3) . . ?
S1 Cd1 S6 98.16(4) . . ?
S1 Cd1 S3 160.19(3) . . ?
S1 Cd1 S5 100.47(4) . . ?
S4 Cd1 S5 97.38(3) . . ?
S6 Cd1 S4 157.51(3) . . ?
S6 Cd1 S5 66.38(3) . . ?
S3 Cd1 S4 66.59(3) . . ?
S3 Cd1 S6 98.51(4) . . ?
S3 Cd1 S5 95.97(4) . . ?
S2 Cd1 S1 67.49(3) . . ?
S2 Cd1 S4 98.80(3) . . ?
S2 Cd1 S6 100.20(4) . . ?
S2 Cd1 S3 98.99(3) . . ?
S2 Cd1 S5 161.31(4) . . ?
C1 S1 Cd1 86.86(15) . . ?
C10 S4 Cd1 87.14(15) . . ?
C19 S6 Cd1 87.89(15) . . ?
C10 S3 Cd1 87.81(16) . . ?
C1 S2 Cd1 86.87(15) . . ?
C19 S5 Cd1 87.01(16) . . ?
C6 N1 C2 117.5(4) . . ?
C1 N1 C2 121.5(4) . . ?
C1 N1 C6 121.1(4) . . ?
C5 C3 C2 109.3(4) . . ?
C4 C3 C2 111.6(4) . . ?
C4 C3 C5 110.4(4) . . ?
C6 C7 C9 109.0(4) . . ?
C8 C7 C6 112.1(4) . . ?
C8 C7 C9 110.5(4) . . ?
N1 C2 C3 113.6(4) . . ?
N3 C24 C25 115.1(4) . . ?
N1 C6 C7 114.1(4) . . ?
C31 N4 C34 106.6(4) . . ?
C31 N4 C37 110.5(6) . . ?
C28 N4 C31 110.6(4) . . ?
C28 N4 C34 110.4(4) . . ?
C28 N4 C37 107.5(4) . . ?
C37 N4 C34 111.3(4) . . ?
N3 C20 C21 116.2(5) . . ?
C26 C25 C24 112.8(5) . . ?
C26 C25 C27 111.4(5) . . ?
C27 C25 C24 107.8(5) . . ?
N4 C31 C32 116.0(4) . . ?
C23 C21 C20 111.6(6) . . ?
C22 C21 C20 108.0(6) . . ?
C22 C21 C23 112.2(6) . . ?
S1 C1 S2 118.8(2) . . ?
N1 C1 S1 120.7(3) . . ?
N1 C1 S2 120.6(3) . . ?
C20 N3 C24 117.9(4) . . ?
C19 N3 C24 121.0(4) . . ?
C19 N3 C20 121.1(4) . . ?
S6 C19 S5 118.7(3) . . ?
N3 C19 S6 121.0(3) . . ?
N3 C19 S5 120.3(3) . . ?
N4 C28 C29 115.2(4) . . ?
N4 C34 C35 113.6(5) . . ?
C30 C29 C28 109.8(5) . . ?
C36 C35 C34 110.3(6) . . ?
C14 C12 C11 111.3(4) . . ?
C13 C12 C11 109.2(3) . . ?
C13 C12 C14 110.9(4) . . ?
C10 N2 C11 121.0(4) . . ?
C10 N2 C15 121.7(4) . . ?
C15 N2 C11 117.2(4) . . ?
C18 C16 C15 107.8(4) . . ?
C17 C16 C15 111.9(4) . . ?
C17 C16 C18 110.9(5) . . ?
S4 C10 S3 118.5(3) . . ?
N2 C10 S4 120.8(3) . . ?
N2 C10 S3 120.8(3) . . ?
N2 C11 C12 113.3(3) . . ?
N2 C15 C16 114.2(3) . . ?
C33 C32 C31 115.6(5) . . ?
O1 C41 C42 120.6(8) . . ?
O1 C41 C40 123.6(9) . . ?
C40 C41 C42 115.8(6) . . ?
N4 C37 C38A 107.7(6) . . ?
N4 C37 C38 121.2(7) . . ?
C39A C38A C37 106.8(12) . . ?
C39 C38 C37 98.2(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
