# 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_dan9088
_database_code_depnum_ccdc_archive 'CCDC 1990304'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H12 Cd N2 O2 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         408.84

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.1254(6)
_cell_length_b                   13.6595(6)
_cell_length_c                   8.5225(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1527.97(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      6.1205
_cell_measurement_theta_max      66.7096
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808

_exptl_absorpt_coefficient_mu    16.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.49

_exptl_special_details           
;
The ligand 1,1-dicyanoethylene-2,2-dithiolate (i-mnt2-) and the DMSO ligand were
found disordered over two positions. Several restraints (SADI, SAME, ISOR and 
SIMU) were used in order to improve refinement stability. 
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            24854
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_theta_min         6.12
_diffrn_reflns_theta_max         66.85
_diffrn_reflns_theta_full        66.85
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_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_number_total             1411
_reflns_number_gt                1388
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0759
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.237
_refine_ls_number_reflns         1411
_refine_ls_number_parameters     137
_refine_ls_number_restraints     104
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.7795P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.741
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.6067(4) 0.75 0.7766(6) 0.0201(13) Uani d T P S 1.0 A .
C C3 0.5689(5) 0.75 0.6560(8) 0.0164(14) Uani d T P S 1.0 . .
Cd Cd1 0.65351(3) 0.75 1.03895(5) 0.00872(15) Uani d T P DS 1.0 . .
O O1 0.6467(6) 0.5805(4) 1.0139(6) 0.0279(15) Uani d U P D 0.720(9) A 1
S S3 0.6663(3) 0.51777(14) 1.1567(2) 0.0273(8) Uani d U P D 0.720(9) A 1
C C5 0.6249(8) 0.3994(6) 1.0964(13) 0.040(2) Uani d U P D 0.720(9) A 1
H H5A 0.6347 0.3528 1.1825 0.059 Uiso calc U P R 0.720(9) A 1
H H5B 0.5526 0.402 1.0683 0.059 Uiso calc U P R 0.720(9) A 1
H H5C 0.6647 0.3783 1.0052 0.059 Uiso calc U P R 0.720(9) A 1
C C6 0.7992(7) 0.4952(6) 1.1591(10) 0.029(2) Uani d U P D 0.720(9) A 1
H H6A 0.8162 0.4545 1.2501 0.043 Uiso calc U P R 0.720(9) A 1
H H6B 0.8189 0.4611 1.0626 0.043 Uiso calc U P R 0.720(9) A 1
H H6C 0.8359 0.5575 1.166 0.043 Uiso calc U P R 0.720(9) A 1
O O1A 0.7030(13) 0.5881(8) 1.0166(15) 0.023(3) Uani d U P D 0.280(9) A 2
S S3A 0.7302(9) 0.5285(4) 1.1640(6) 0.029(2) Uani d U P D 0.280(9) A 2
C C5A 0.8596(14) 0.4966(15) 1.136(3) 0.033(5) Uani d U P D 0.280(9) A 2
H H501 0.8834 0.4581 1.2259 0.05 Uiso calc U P R 0.280(9) A 2
H H502 0.8665 0.4579 1.04 0.05 Uiso calc U P R 0.280(9) A 2
H H503 0.9007 0.5563 1.1272 0.05 Uiso calc U P R 0.280(9) A 2
C C6A 0.675(2) 0.4126(14) 1.140(3) 0.043(6) Uani d U P D 0.280(9) A 2
H H601 0.69 0.3718 1.2313 0.064 Uiso calc U P R 0.280(9) A 2
H H602 0.6007 0.4196 1.1291 0.064 Uiso calc U P R 0.280(9) A 2
H H603 0.7022 0.3816 1.0451 0.064 Uiso calc U P R 0.280(9) A 2
S S1 0.69177(12) 0.75 0.34605(18) 0.0158(3) Uani d T P S 1.0 B .
C C1 0.5622(5) 0.75 0.3632(7) 0.0154(14) Uani d T P S 1.0 . .
S S2 0.48637(16) 0.7300(2) 0.2002(2) 0.0164(10) Uani d U P . 0.5 B -1
C C2 0.5160(5) 0.75 0.5145(7) 0.0192(15) Uani d TU P S 1.0 B .
C C4 0.4091(6) 0.7311(7) 0.5245(10) 0.013(3) Uani d U P . 0.5 B -1
N N2 0.3226(6) 0.7249(6) 0.5417(9) 0.022(3) Uani d U P . 0.5 B -1


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C3 . 1.141(9) ?
N1 Cd1 . 2.319(5) ?
C3 C2 . 1.391(9) ?
Cd1 O1A 7_575 2.313(10) ?
Cd1 O1A . 2.313(10) ?
Cd1 O1 7_575 2.327(5) ?
Cd1 O1 . 2.327(5) ?
Cd1 S1 1_556 2.6650(15) ?
O1 S3 . 1.510(5) ?
S3 C6 . 1.771(10) ?
S3 C5 . 1.781(8) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
O1A S3A . 1.538(12) ?
S3A C6A . 1.756(17) ?
S3A C5A . 1.770(16) ?
C5A H501 . 0.98 ?
C5A H502 . 0.98 ?
C5A H503 . 0.98 ?
C6A H601 . 0.98 ?
C6A H602 . 0.98 ?
C6A H603 . 0.98 ?
S1 C1 . 1.707(7) ?
S1 Cd1 1_554 2.6650(15) ?
C1 C2 . 1.425(9) ?
C1 S2 . 1.730(7) ?
C2 C4 . 1.430(10) ?
C4 N2 . 1.148(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 N1 Cd1 . . 169.6(5) ?
N1 C3 C2 . . 175.9(7) ?
O1A Cd1 O1A 7_575 . 146.0(8) ?
O1A Cd1 N1 7_575 . 89.7(3) ?
O1A Cd1 N1 . . 89.7(3) ?
N1 Cd1 O1 . 7_575 84.34(13) ?
N1 Cd1 O1 . . 84.34(13) ?
O1 Cd1 O1 7_575 . 168.6(3) ?
O1A Cd1 S1 7_575 1_556 91.6(3) ?
O1A Cd1 S1 . 1_556 91.6(3) ?
N1 Cd1 S1 . 1_556 175.49(14) ?
O1 Cd1 S1 7_575 1_556 95.58(13) ?
O1 Cd1 S1 . 1_556 95.58(13) ?
S3 O1 Cd1 . . 119.0(3) ?
O1 S3 C6 . . 106.0(4) ?
O1 S3 C5 . . 103.3(4) ?
C6 S3 C5 . . 98.4(4) ?
S3 C5 H5A . . 109.5 ?
S3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
S3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
S3 C6 H6A . . 109.5 ?
S3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
S3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
S3A O1A Cd1 . . 120.2(7) ?
O1A S3A C6A . . 106.5(10) ?
O1A S3A C5A . . 104.1(9) ?
C6A S3A C5A . . 99.2(10) ?
S3A C5A H501 . . 109.5 ?
S3A C5A H502 . . 109.5 ?
H501 C5A H502 . . 109.5 ?
S3A C5A H503 . . 109.5 ?
H501 C5A H503 . . 109.5 ?
H502 C5A H503 . . 109.5 ?
S3A C6A H601 . . 109.5 ?
S3A C6A H602 . . 109.5 ?
H601 C6A H602 . . 109.5 ?
S3A C6A H603 . . 109.5 ?
H601 C6A H603 . . 109.5 ?
H602 C6A H603 . . 109.5 ?
C1 S1 Cd1 . 1_554 84.1(2) ?
C2 C1 S1 . . 120.1(5) ?
C2 C1 S2 . . 118.8(5) ?
S1 C1 S2 . . 120.3(4) ?
C3 C2 C1 . . 124.9(6) ?
C3 C2 C4 . . 116.0(6) ?
C1 C2 C4 . . 118.1(6) ?
N2 C4 C2 . . 172.7(9) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cd1 O1 S3 C6 . . . . -90.1(5) ?
Cd1 O1 S3 C5 . . . . 167.0(4) ?
Cd1 O1A S3A C6A . . . . 137.7(11) ?
Cd1 O1A S3A C5A . . . . -118.0(11) ?
Cd1 S1 C1 C2 1_554 . . . 180.0000(10) ?
Cd1 S1 C1 S2 1_554 . . . 10.51(12) ?
S1 C1 C2 C3 . . . . 0.0000(10) ?
S2 C1 C2 C3 . . . . 169.64(13) ?
S1 C1 C2 C4 . . . . -168.2(4) ?
S2 C1 C2 C4 . . . . 1.5(5) ?

####################################################################### 
# 
# 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_dan9019
_database_code_depnum_ccdc_archive 'CCDC 1990305'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H22 Cd N6 O S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         418.85

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7864(5)
_cell_length_b                   10.9611(6)
_cell_length_c                   16.0220(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.095(2)
_cell_angle_gamma                90
_cell_volume                     1680.52(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      4.8847
_cell_measurement_theta_max      66.7168
_cell_measurement_temperature    152.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848

_exptl_absorpt_coefficient_mu    12.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           
;
;

_diffrn_ambient_temperature      152.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            27384
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_theta_min         4.88
_diffrn_reflns_theta_max         66.76
_diffrn_reflns_theta_full        66.76
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_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.

The hydrogen atoms at N3, N4, N5 and N6 were refined freely.

One water molecule was found disordered over two positions. 
Several restraints (SADI, SAME, ISOR and SIMU) were used in
order to improve refinement stability. The hydrogen atoms at
O1 were refined freely, but with O-H distance restraints
(DFIX and U-fixed value). 

;

_reflns_number_total             2973
_reflns_number_gt                2839
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0458
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.037
_refine_ls_number_reflns         2973
_refine_ls_number_parameters     239
_refine_ls_number_restraints     22
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+1.6793P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.18724(2) 0.35569(2) 0.29600(2) 0.01361(6) Uani d . . . 1.0 . .
S S1 0.37455(5) 0.47345(5) 0.22710(3) 0.01419(11) Uani d . . . 1.0 . .
S S2 0.23704(5) 0.24213(5) 0.15510(3) 0.01699(12) Uani d . . . 1.0 . .
N N1 0.6430(2) 0.5065(2) 0.09322(13) 0.0293(5) Uani d . . . 1.0 . .
N N2 0.4656(2) 0.15856(18) 0.00462(13) 0.0218(4) Uani d . . . 1.0 . .
N N3 0.3197(2) 0.20833(18) 0.38678(12) 0.0181(4) Uani d . . . 1.0 . .
H H3A 0.407(3) 0.201(3) 0.3789(19) 0.030(7) Uiso d . . . 1.0 . .
H H3B 0.277(3) 0.140(3) 0.3707(18) 0.022(7) Uiso d . . . 1.0 . .
N N4 0.2342(2) 0.44412(18) 0.43559(11) 0.0156(4) Uani d . . . 1.0 . .
H H4A 0.162(3) 0.438(2) 0.4569(17) 0.018(7) Uiso d . . . 1.0 . .
H H4B 0.255(3) 0.519(3) 0.4335(19) 0.031(8) Uiso d . . . 1.0 . .
N N5 0.0081(2) 0.50218(19) 0.25277(14) 0.0199(4) Uani d . . . 1.0 . .
H H5C -0.022(3) 0.510(3) 0.192(2) 0.031(8) Uiso d . . . 1.0 . .
H H5D 0.043(3) 0.573(3) 0.272(2) 0.037(9) Uiso d . . . 1.0 . .
N N6 -0.02238(19) 0.25781(19) 0.31033(15) 0.0164(4) Uani d . . . 1.0 . .
H H6A -0.030(3) 0.189(3) 0.2904(19) 0.027(8) Uiso d . . . 1.0 . .
H H6B -0.019(3) 0.253(3) 0.359(2) 0.034(9) Uiso d . . . 1.0 . .
C C1 0.3628(2) 0.35286(19) 0.15644(13) 0.0128(4) Uani d . . . 1.0 . .
C C2 0.4564(2) 0.3443(2) 0.10136(14) 0.0153(4) Uani d . . . 1.0 . .
C C3 0.5586(2) 0.4356(2) 0.09805(14) 0.0190(5) Uani d . . . 1.0 . .
C C4 0.4582(2) 0.2416(2) 0.04791(13) 0.0152(4) Uani d . . . 1.0 . .
C C5 0.3198(2) 0.2392(2) 0.47600(14) 0.0192(5) Uani d . . . 1.0 . .
H H5A 0.3929 0.1914 0.5143 0.023 Uiso calc U . R 1.0 . .
H H5B 0.2283 0.2177 0.4891 0.023 Uiso calc U . R 1.0 . .
C C6 0.3474(2) 0.3750(2) 0.49152(14) 0.0180(5) Uani d . . . 1.0 . .
H H6 0.4371 0.3952 0.4741 0.022 Uiso calc U . R 1.0 . .
C C7 0.3645(3) 0.4059(2) 0.58525(15) 0.0248(5) Uani d . . . 1.0 . .
H H7A 0.3806 0.4938 0.5934 0.037 Uiso calc U . R 1.0 . .
H H7B 0.4444 0.3611 0.6183 0.037 Uiso calc U . R 1.0 . .
H H7C 0.2795 0.383 0.6047 0.037 Uiso calc U . R 1.0 . .
C C8 -0.1129(2) 0.4656(2) 0.28859(15) 0.0194(5) Uani d . . . 1.0 . .
H H8A -0.1953 0.5154 0.2626 0.023 Uiso calc U . R 1.0 . .
H H8B -0.0922 0.4805 0.3509 0.023 Uiso calc U . R 1.0 . .
C C9 -0.1454(2) 0.3314(2) 0.27113(16) 0.0200(5) Uani d . . . 1.0 . .
H H9 -0.1628 0.3187 0.208 0.024 Uiso calc U . R 1.0 . .
C C10 -0.2768(2) 0.2938(2) 0.30092(17) 0.0238(5) Uani d . . . 1.0 . .
H H10A -0.2983 0.2083 0.2857 0.036 Uiso calc U . R 1.0 . .
H H10B -0.355 0.3454 0.2733 0.036 Uiso calc U . R 1.0 . .
H H10C -0.2618 0.3033 0.363 0.036 Uiso calc U . R 1.0 . .
O O1 0.6087(7) 0.0954(8) 0.4628(7) 0.0541(17) Uani d U P D 0.61(2) A 1
H H1A 0.679(4) 0.062(4) 0.445(3) 0.022(12) Uiso d . P D 0.61(2) A 1
H H1B 0.628(6) 0.137(5) 0.510(2) 0.050(19) Uiso d . P D 0.61(2) A 1
O O1A 0.5790(12) 0.0617(11) 0.4321(9) 0.029(3) Uani d U P D 0.39(2) A 2
H H1C 0.631(12) 0.129(7) 0.438(8) 0.043 Uiso d U P D 0.39(2) A 2
H H1D 0.534(8) 0.016(7) 0.462(5) 0.043 Uiso d U P D 0.39(2) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N6 . 2.3685(19) ?
Cd1 N3 . 2.3695(19) ?
Cd1 N5 . 2.3709(19) ?
Cd1 N4 . 2.3922(18) ?
Cd1 S1 . 2.6633(5) ?
Cd1 S2 . 2.7099(5) ?
S1 C1 . 1.729(2) ?
S2 C1 . 1.726(2) ?
N1 C3 . 1.148(3) ?
N2 C4 . 1.156(3) ?
N3 C5 . 1.469(3) ?
N3 H3A . 0.89(3) ?
N3 H3B . 0.87(3) ?
N4 C6 . 1.479(3) ?
N4 H4A . 0.85(3) ?
N4 H4B . 0.85(3) ?
N5 C8 . 1.476(3) ?
N5 H5C . 0.96(3) ?
N5 H5D . 0.88(3) ?
N6 C9 . 1.476(3) ?
N6 H6A . 0.81(3) ?
N6 H6B . 0.77(4) ?
C1 C2 . 1.402(3) ?
C2 C4 . 1.416(3) ?
C2 C3 . 1.423(3) ?
C5 C6 . 1.524(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.514(3) ?
C6 H6 . 1.0 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.519(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.519(3) ?
C9 H9 . 1.0 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
O1 H1A . 0.880(19) ?
O1 H1B . 0.88(2) ?
O1A H1C . 0.89(2) ?
O1A H1D . 0.87(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N6 Cd1 N3 . . 90.30(7) ?
N6 Cd1 N5 . . 74.50(7) ?
N3 Cd1 N5 . . 156.46(7) ?
N6 Cd1 N4 . . 95.37(8) ?
N3 Cd1 N4 . . 74.28(7) ?
N5 Cd1 N4 . . 89.09(7) ?
N6 Cd1 S1 . . 160.93(6) ?
N3 Cd1 S1 . . 104.44(5) ?
N5 Cd1 S1 . . 94.68(5) ?
N4 Cd1 S1 . . 100.19(5) ?
N6 Cd1 S2 . . 100.56(6) ?
N3 Cd1 S2 . . 91.58(5) ?
N5 Cd1 S2 . . 108.59(5) ?
N4 Cd1 S2 . . 158.76(5) ?
S1 Cd1 S2 . . 67.532(16) ?
C1 S1 Cd1 . . 86.78(7) ?
C1 S2 Cd1 . . 85.35(7) ?
C5 N3 Cd1 . . 109.22(13) ?
C5 N3 H3A . . 110.7(19) ?
Cd1 N3 H3A . . 113.2(19) ?
C5 N3 H3B . . 113.0(19) ?
Cd1 N3 H3B . . 103.8(18) ?
H3A N3 H3B . . 107.(3) ?
C6 N4 Cd1 . . 109.36(13) ?
C6 N4 H4A . . 107.1(18) ?
Cd1 N4 H4A . . 109.2(18) ?
C6 N4 H4B . . 112.(2) ?
Cd1 N4 H4B . . 111.(2) ?
H4A N4 H4B . . 109.(3) ?
C8 N5 Cd1 . . 107.88(13) ?
C8 N5 H5C . . 108.7(18) ?
Cd1 N5 H5C . . 114.0(17) ?
C8 N5 H5D . . 112.(2) ?
Cd1 N5 H5D . . 107.(2) ?
H5C N5 H5D . . 107.(3) ?
C9 N6 Cd1 . . 110.93(14) ?
C9 N6 H6A . . 110.(2) ?
Cd1 N6 H6A . . 113.(2) ?
C9 N6 H6B . . 109.(2) ?
Cd1 N6 H6B . . 106.(2) ?
H6A N6 H6B . . 108.(3) ?
C2 C1 S2 . . 120.25(16) ?
C2 C1 S1 . . 120.06(16) ?
S2 C1 S1 . . 119.68(12) ?
C1 C2 C4 . . 121.72(19) ?
C1 C2 C3 . . 122.2(2) ?
C4 C2 C3 . . 116.00(19) ?
N1 C3 C2 . . 177.4(2) ?
N2 C4 C2 . . 177.1(2) ?
N3 C5 C6 . . 110.34(19) ?
N3 C5 H5A . . 109.6 ?
C6 C5 H5A . . 109.6 ?
N3 C5 H5B . . 109.6 ?
C6 C5 H5B . . 109.6 ?
H5A C5 H5B . . 108.1 ?
N4 C6 C7 . . 113.50(18) ?
N4 C6 C5 . . 108.48(18) ?
C7 C6 C5 . . 111.1(2) ?
N4 C6 H6 . . 107.9 ?
C7 C6 H6 . . 107.9 ?
C5 C6 H6 . . 107.9 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N5 C8 C9 . . 110.22(18) ?
N5 C8 H8A . . 109.6 ?
C9 C8 H8A . . 109.6 ?
N5 C8 H8B . . 109.6 ?
C9 C8 H8B . . 109.6 ?
H8A C8 H8B . . 108.1 ?
N6 C9 C8 . . 109.29(18) ?
N6 C9 C10 . . 112.8(2) ?
C8 C9 C10 . . 111.31(19) ?
N6 C9 H9 . . 107.8 ?
C8 C9 H9 . . 107.8 ?
C10 C9 H9 . . 107.8 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
H1A O1 H1B . . 117.(5) ?
H1C O1A H1D . . 140.(10) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cd1 S2 C1 C2 . . . . 171.31(17) ?
Cd1 S2 C1 S1 . . . . -7.80(11) ?
Cd1 S1 C1 C2 . . . . -171.18(17) ?
Cd1 S1 C1 S2 . . . . 7.92(11) ?
S2 C1 C2 C4 . . . . -4.7(3) ?
S1 C1 C2 C4 . . . . 174.38(17) ?
S2 C1 C2 C3 . . . . 177.72(17) ?
S1 C1 C2 C3 . . . . -3.2(3) ?
Cd1 N3 C5 C6 . . . . -45.1(2) ?
Cd1 N4 C6 C7 . . . . -167.74(16) ?
Cd1 N4 C6 C5 . . . . -43.8(2) ?
N3 C5 C6 N4 . . . . 61.1(2) ?
N3 C5 C6 C7 . . . . -173.47(18) ?
Cd1 N5 C8 C9 . . . . -48.2(2) ?
Cd1 N6 C9 C8 . . . . -38.4(2) ?
Cd1 N6 C9 C10 . . . . -162.73(16) ?
N5 C8 C9 N6 . . . . 59.4(2) ?
N5 C8 C9 C10 . . . . -175.36(19) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3A O1 . 0.89(3) 2.43(3) 3.094(6) 131.(2) ?
N3 H3A O1A . 0.89(3) 2.30(3) 2.963(7) 131.(2) ?
N3 H3B S1 2_545 0.87(3) 2.65(3) 3.481(2) 161.(2) ?
N4 H4A N2 4_566 0.85(3) 2.45(3) 3.259(3) 159.(2) ?
N4 H4B S2 2 0.85(3) 2.83(3) 3.610(2) 152.(3) ?
N5 H5C O1 2 0.96(3) 2.62(3) 3.554(12) 164.(2) ?
N5 H5C O1A 2 0.96(3) 2.03(4) 2.978(16) 169.(3) ?
N5 H5D S2 2 0.88(3) 2.90(3) 3.711(2) 155.(3) ?
N6 H6A S1 2_545 0.81(3) 2.86(3) 3.540(2) 142.(3) ?
N6 H6B N2 4_566 0.77(4) 2.57(4) 3.271(3) 153.(3) ?
C7 H7B S2 4_666 0.98 3.02 3.933(3) 155.5 ?
C10 H10B S1 1_455 0.98 2.95 3.902(2) 164.3 ?
O1 H1A N1 2_645 0.880(19) 2.05(2) 2.928(7) 173.(5) ?
O1 H1B S2 4_666 0.88(2) 2.69(3) 3.552(13) 169.(5) ?
O1A H1D O1A 3_656 0.87(2) 2.37(3) 3.218(13) 165.(8) ?

####################################################################### 
# 
# 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_dan9021
_database_code_depnum_ccdc_archive 'CCDC 1990306'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H52 Cd3 N18 S6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1170.43
_chemical_absolute_configuration .

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.6814(3)
_cell_length_b                   17.4409(4)
_cell_length_c                   17.6486(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4519.04(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      3.5629
_cell_measurement_theta_max      72.3773
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.099
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344

_exptl_absorpt_coefficient_mu    14.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_T_max  0.34

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            40692
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         72.44
_diffrn_reflns_theta_full        72.44
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_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.

One diethylenetriamine ligand was found disordered over two
positions. Several restraints (SADI, SAME, ISOR and SIMU) were
used in order to improve refinement stability. 

The hydrogen?s at nitrogen atoms were refined freely, but 
partially with N-H distance restraints (DFIX and U-fixed value).
;

_reflns_number_total             8919
_reflns_number_gt                8399
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0729
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.072
_refine_ls_number_reflns         8919
_refine_ls_number_parameters     629
_refine_ls_number_restraints     169
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+9.6966P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.675
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 3525 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5781(4) 0.3859(3) 0.6881(4) 0.0144(12) Uani d . . . 1.0 . .
Cd Cd1 0.36781(3) 0.39300(2) 0.68620(3) 0.01565(10) Uani d . . . 1.0 . .
N N1 0.7549(4) 0.3479(4) 0.8169(4) 0.0307(15) Uani d . . . 1.0 . .
S S1 0.51416(11) 0.34852(8) 0.76106(9) 0.0160(3) Uani d . . . 1.0 . .
C C2 0.6736(4) 0.3887(4) 0.6943(4) 0.0169(12) Uani d . . . 1.0 . .
Cd Cd2 0.99988(3) 0.38782(2) 0.92420(2) 0.01113(9) Uani d . . . 1.0 . .
N N2 0.7810(6) 0.4440(5) 0.5935(5) 0.049(2) Uani d . . . 1.0 . .
S S2 0.52458(12) 0.42036(9) 0.60851(9) 0.0196(3) Uani d . . . 1.0 . .
C C3 0.7178(5) 0.3647(4) 0.7622(4) 0.0216(15) Uani d . . . 1.0 . .
N N3 0.1021(6) 0.1553(5) 0.8602(5) 0.049(2) Uani d . . . 1.0 . .
S S3 0.26059(13) 0.31027(11) 0.80331(11) 0.0292(4) Uani d . . . 1.0 . .
C C4 0.7309(5) 0.4192(4) 0.6373(5) 0.0294(17) Uani d . . . 1.0 . .
N N4 0.1434(5) 0.0972(4) 0.6236(4) 0.0355(16) Uani d . . . 1.0 . .
S S4 0.28668(13) 0.27152(9) 0.64071(10) 0.0211(3) Uani d . . . 1.0 . .
N N5 0.1410(4) 0.6770(3) 0.5465(3) 0.0224(13) Uani d . . . 1.0 . .
S S5 0.26968(11) 0.49628(8) 0.58176(10) 0.0188(3) Uani d . . . 1.0 . .
N N6 0.2035(5) 0.6966(3) 0.7893(4) 0.0263(14) Uani d . . . 1.0 . .
S S6 0.32412(14) 0.52262(10) 0.74289(10) 0.0257(4) Uani d . . . 1.0 . .
C C11 0.2402(5) 0.2505(4) 0.7284(4) 0.0179(14) Uani d . . . 1.0 . .
C C12 0.1854(5) 0.1857(4) 0.7355(4) 0.0198(14) Uani d . . . 1.0 . .
C C13 0.1401(5) 0.1681(4) 0.8054(5) 0.0299(17) Uani d . . . 1.0 . .
C C14 0.1630(5) 0.1373(4) 0.6741(5) 0.0244(16) Uani d . . . 1.0 . .
C C21 0.2682(4) 0.5521(3) 0.6620(4) 0.0150(13) Uani d . . . 1.0 . .
C C22 0.2204(4) 0.6224(3) 0.6640(3) 0.0128(12) Uani d . . . 1.0 . .
C C23 0.1758(4) 0.6515(3) 0.5980(4) 0.0128(13) Uani d . . . 1.0 . .
C C24 0.2124(5) 0.6643(3) 0.7323(4) 0.0167(13) Uani d . . . 1.0 . .
N N31 1.1361(4) 0.3352(3) 0.9736(3) 0.0189(12) Uani d . . D 1.0 . .
H H31A 1.174(4) 0.369(3) 0.994(4) 0.012(19) Uiso d . . D 1.0 . .
H H31B 1.170(6) 0.311(5) 0.941(4) 0.05(3) Uiso d . . D 1.0 . .
C C32 1.1127(5) 0.2788(4) 1.0339(4) 0.0240(16) Uani d . . . 1.0 . .
H H32A 1.1665 0.2698 1.0665 0.029 Uiso calc U . R 1.0 . .
H H32B 1.0952 0.2294 1.0105 0.029 Uiso calc U . R 1.0 . .
C C33 1.0355(5) 0.3085(4) 1.0811(4) 0.0197(13) Uani d . . . 1.0 . .
H H33A 1.0219 0.2718 1.1224 0.024 Uiso calc U . R 1.0 . .
H H33B 1.0527 0.3581 1.1042 0.024 Uiso calc U . R 1.0 . .
N N34 0.9546(4) 0.3186(3) 1.0331(3) 0.0133(11) Uani d . . D 1.0 . .
H H34 0.939(5) 0.272(2) 1.018(4) 0.02 Uiso d U . D 1.0 . .
C C35 0.8776(5) 0.3597(4) 1.0687(4) 0.0205(14) Uani d . . . 1.0 . .
H H35A 0.9001 0.4065 1.0943 0.025 Uiso calc U . R 1.0 . .
H H35B 0.8486 0.3264 1.1073 0.025 Uiso calc U . R 1.0 . .
C C36 0.8083(4) 0.3813(4) 1.0088(4) 0.0197(14) Uani d . . . 1.0 . .
H H36A 0.7851 0.3343 0.9839 0.024 Uiso calc U . R 1.0 . .
H H36B 0.7562 0.4078 1.033 0.024 Uiso calc U . R 1.0 . .
N N37 0.8495(4) 0.4320(3) 0.9515(3) 0.0180(12) Uani d . . D 1.0 . .
H H37A 0.862(6) 0.470(3) 0.983(4) 0.03(2) Uiso d . . D 1.0 . .
H H37B 0.817(5) 0.435(5) 0.910(3) 0.03(3) Uiso d . . D 1.0 . .
N N41 0.9532(4) 0.2948(3) 0.8348(3) 0.0148(11) Uani d . . D 1.0 . .
H H41A 0.970(6) 0.247(2) 0.846(5) 0.04(3) Uiso d . . D 1.0 . .
H H41B 0.894(2) 0.300(5) 0.838(5) 0.04(3) Uiso d . . D 1.0 . .
C C42 0.9857(5) 0.3123(4) 0.7574(4) 0.0231(15) Uani d . . . 1.0 . .
H H42A 0.9423 0.2911 0.7199 0.028 Uiso calc U . R 1.0 . .
H H42B 1.0456 0.2876 0.7491 0.028 Uiso calc U . R 1.0 . .
C C43 0.9947(5) 0.3987(4) 0.7455(4) 0.0200(13) Uani d . . . 1.0 . .
H H43A 1.0198 0.4093 0.6945 0.024 Uiso calc U . R 1.0 . .
H H43B 0.9341 0.4234 0.7492 0.024 Uiso calc U . R 1.0 . .
N N44 1.0557(4) 0.4298(3) 0.8037(3) 0.0159(11) Uani d . . D 1.0 . .
H H44 1.111(4) 0.409(6) 0.802(6) 0.06(3) Uiso d . . D 1.0 . .
C C45 1.0618(5) 0.5140(4) 0.8032(4) 0.0228(16) Uani d . . . 1.0 . .
H H45A 1.0002 0.5366 0.7978 0.027 Uiso calc U . R 1.0 . .
H H45B 1.0995 0.5312 0.7599 0.027 Uiso calc U . R 1.0 . .
C C46 1.1044(5) 0.5399(4) 0.8769(4) 0.0226(15) Uani d . . . 1.0 . .
H H46A 1.1661 0.5175 0.8816 0.027 Uiso calc U . R 1.0 . .
H H46B 1.1107 0.5964 0.8766 0.027 Uiso calc U . R 1.0 . .
N N47 1.0489(4) 0.5166(3) 0.9424(4) 0.0186(12) Uani d . . D 1.0 . .
H H47A 0.996(3) 0.539(5) 0.945(5) 0.04(3) Uiso d . . D 1.0 . .
H H47B 1.082(5) 0.523(4) 0.985(3) 0.014(19) Uiso d . . D 1.0 . .
N N51 0.0161(5) 0.4941(4) 0.5220(4) 0.0299(15) Uani d . . D 1.0 . .
H H51A -0.023(6) 0.480(5) 0.558(4) 0.045 Uiso d U . D 1.0 . .
H H51B 0.071(4) 0.505(6) 0.542(6) 0.045 Uiso d U . D 1.0 . .
C C52 -0.0233(7) 0.5622(5) 0.4820(5) 0.039(2) Uani d . . . 1.0 . .
H H52A -0.0465 0.5992 0.5199 0.047 Uiso calc U . R 1.0 . .
H H52B 0.025 0.5879 0.4522 0.047 Uiso calc U . R 1.0 . .
C C53 -0.0988(6) 0.5387(4) 0.4306(5) 0.0304(17) Uani d . . . 1.0 . .
H H53A -0.1451 0.5093 0.4592 0.036 Uiso calc U . R 1.0 . .
H H53B -0.1285 0.5847 0.4088 0.036 Uiso calc U . R 1.0 . .
N N54 -0.0601(4) 0.4909(3) 0.3696(4) 0.0199(12) Uani d . . D 1.0 . .
H H54 -0.026(4) 0.521(3) 0.341(3) 0.010(17) Uiso d . . D 1.0 . .
C C55 -0.1268(6) 0.4507(4) 0.3221(5) 0.0334(18) Uani d . . . 1.0 . .
H H55A -0.1652 0.4886 0.2951 0.04 Uiso calc U . R 1.0 . .
H H55B -0.1669 0.4189 0.3544 0.04 Uiso calc U . R 1.0 . .
C C56 -0.0787(6) 0.4011(5) 0.2660(5) 0.040(2) Uani d . . . 1.0 . .
H H56A -0.1242 0.3734 0.2349 0.048 Uiso calc U . R 1.0 . .
H H56B -0.0418 0.4335 0.2317 0.048 Uiso calc U . R 1.0 . .
N N57 -0.0192(6) 0.3454(4) 0.3044(5) 0.047(2) Uani d . . D 1.0 . .
H H57A 0.021(6) 0.332(6) 0.269(4) 0.05(3) Uiso d . . D 1.0 . .
H H57B -0.046(10) 0.301(5) 0.296(9) 0.11(6) Uiso d . . D 1.0 . .
Cd Cd3 0.01854(3) 0.39090(3) 0.42730(3) 0.02229(11) Uani d . . D 1.0 . .
N N61 0.1752(4) 0.3987(4) 0.4207(4) 0.0245(12) Uani d U P D 0.685(15) A 1
H H61A 0.188(6) 0.400(5) 0.3719(16) 0.037 Uiso d U P D 0.685(15) A 1
H H61B 0.195(6) 0.444(3) 0.437(5) 0.037 Uiso d U P D 0.685(15) A 1
C C62 0.2115(8) 0.3425(6) 0.4745(8) 0.021(3) Uani d U P D 0.685(15) A 1
H H62A 0.1928 0.3558 0.5268 0.025 Uiso calc U P R 0.685(15) A 1
H H62B 0.2789 0.3417 0.4722 0.025 Uiso calc U P R 0.685(15) A 1
C C63 0.1737(8) 0.2655(6) 0.4527(8) 0.021(3) Uani d U P D 0.685(15) A 1
H H63A 0.199 0.2257 0.4867 0.026 Uiso calc U P R 0.685(15) A 1
H H63B 0.1923 0.2531 0.4002 0.026 Uiso calc U P R 0.685(15) A 1
N N64 0.0713(5) 0.2653(4) 0.4581(5) 0.018(2) Uani d U P D 0.685(15) A 1
H H64 0.052(8) 0.222(4) 0.437(6) 0.027 Uiso d U P D 0.685(15) A 1
C C65 0.0348(9) 0.2549(7) 0.5352(6) 0.027(3) Uani d U P D 0.685(15) A 1
H H65A 0.0578 0.2958 0.5691 0.033 Uiso calc U P R 0.685(15) A 1
H H65B 0.0541 0.2047 0.5558 0.033 Uiso calc U P R 0.685(15) A 1
C C66 -0.0674(8) 0.2587(7) 0.5302(7) 0.028(3) Uani d U P D 0.685(15) A 1
H H66A -0.0893 0.2142 0.5005 0.033 Uiso calc U P R 0.685(15) A 1
H H66B -0.093 0.2542 0.5819 0.033 Uiso calc U P R 0.685(15) A 1
N N67 -0.1023(8) 0.3299(9) 0.4949(9) 0.024(4) Uani d U P D 0.685(15) A 1
H H67A -0.152(6) 0.314(10) 0.471(7) 0.037 Uiso d U P D 0.685(15) A 1
H H67B -0.133(10) 0.363(7) 0.524(7) 0.037 Uiso d U P D 0.685(15) A 1
N N61A 0.1752(4) 0.3987(4) 0.4207(4) 0.0245(12) Uani d U P D 0.315(15) A 2
H H61C 0.188(6) 0.400(5) 0.3719(16) 0.037 Uiso d U P D 0.315(15) A 2
H H61D 0.195(6) 0.444(3) 0.437(5) 0.037 Uiso d U P D 0.315(15) A 2
C C62A 0.2129(16) 0.3241(13) 0.4517(18) 0.030(9) Uani d U P D 0.315(15) A 2
H H62C 0.2572 0.3041 0.4143 0.036 Uiso calc U P R 0.315(15) A 2
H H62D 0.2477 0.3364 0.4983 0.036 Uiso calc U P R 0.315(15) A 2
C C63A 0.1487(16) 0.2603(12) 0.4707(15) 0.019(7) Uani d U P D 0.315(15) A 2
H H63C 0.1235 0.237 0.424 0.023 Uiso calc U P R 0.315(15) A 2
H H63D 0.1799 0.22 0.5004 0.023 Uiso calc U P R 0.315(15) A 2
N N64A 0.0750(11) 0.2968(10) 0.5162(10) 0.022(5) Uani d U P D 0.315(15) A 2
H H64A 0.1 0.3218 0.5627 0.027 Uiso calc U P R 0.315(15) A 2
C C65A -0.0060(16) 0.2480(12) 0.5345(16) 0.027(7) Uani d U P D 0.315(15) A 2
H H65C 0.0095 0.2118 0.5757 0.033 Uiso calc U P R 0.315(15) A 2
H H65D -0.0238 0.2178 0.4894 0.033 Uiso calc U P R 0.315(15) A 2
C C66A -0.0838(13) 0.2986(12) 0.5587(12) 0.017(5) Uani d U P D 0.315(15) A 2
H H66C -0.1357 0.2667 0.5759 0.021 Uiso calc U P R 0.315(15) A 2
H H66D -0.0646 0.3318 0.6013 0.021 Uiso calc U P R 0.315(15) A 2
N N67A -0.1122(13) 0.3469(19) 0.4928(18) 0.014(7) Uani d U P D 0.315(15) A 2
H H67C -0.148(16) 0.385(11) 0.506(13) 0.021 Uiso d U P D 0.315(15) A 2
H H67D -0.132(19) 0.320(16) 0.454(10) 0.021 Uiso d U P D 0.315(15) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.407(8) ?
C1 S2 . 1.718(6) ?
C1 S1 . 1.722(7) ?
Cd1 S6 . 2.5540(17) ?
Cd1 S4 . 2.5597(16) ?
Cd1 S1 . 2.6389(15) ?
Cd1 S2 . 2.7212(18) ?
Cd1 S5 . 2.9525(17) ?
Cd1 S3 . 2.972(2) ?
N1 C3 . 1.146(10) ?
C2 C4 . 1.415(10) ?
C2 C3 . 1.425(10) ?
Cd2 N34 . 2.365(5) ?
Cd2 N41 . 2.365(5) ?
Cd2 N31 . 2.367(6) ?
Cd2 N47 . 2.380(5) ?
Cd2 N37 . 2.387(6) ?
Cd2 N44 . 2.393(6) ?
N2 C4 . 1.152(11) ?
N3 C13 . 1.139(11) ?
S3 C11 . 1.710(7) ?
N4 C14 . 1.169(10) ?
S4 C11 . 1.731(7) ?
N5 C23 . 1.134(9) ?
S5 C21 . 1.719(7) ?
N6 C24 . 1.161(9) ?
S6 C21 . 1.726(7) ?
C11 C12 . 1.393(10) ?
C12 C14 . 1.412(11) ?
C12 C13 . 1.434(10) ?
C21 C22 . 1.412(8) ?
C22 C24 . 1.414(9) ?
C22 C23 . 1.430(9) ?
N31 C32 . 1.489(9) ?
N31 H31A . 0.88(3) ?
N31 H31B . 0.87(3) ?
C32 C33 . 1.498(10) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 N34 . 1.470(8) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
N34 C35 . 1.479(9) ?
N34 H34 . 0.88(3) ?
C35 C36 . 1.515(10) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 N37 . 1.472(8) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
N37 H37A . 0.89(3) ?
N37 H37B . 0.87(3) ?
N41 C42 . 1.479(9) ?
N41 H41A . 0.89(3) ?
N41 H41B . 0.88(3) ?
C42 C43 . 1.528(9) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C43 N44 . 1.467(8) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
N44 C45 . 1.472(8) ?
N44 H44 . 0.89(3) ?
C45 C46 . 1.513(10) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 N47 . 1.471(9) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
N47 H47A . 0.87(3) ?
N47 H47B . 0.90(3) ?
N51 C52 . 1.497(11) ?
N51 Cd3 . 2.457(6) ?
N51 H51A . 0.90(3) ?
N51 H51B . 0.90(3) ?
C52 C53 . 1.490(12) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 N54 . 1.477(10) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
N54 C55 . 1.466(10) ?
N54 Cd3 . 2.326(6) ?
N54 H54 . 0.88(3) ?
C55 C56 . 1.493(13) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 N57 . 1.473(13) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
N57 Cd3 . 2.375(8) ?
N57 H57A . 0.89(3) ?
N57 H57B . 0.89(3) ?
Cd3 N61A . 2.306(5) ?
Cd3 N61 . 2.306(5) ?
Cd3 N67A . 2.368(16) ?
Cd3 N64 . 2.386(7) ?
Cd3 N67 . 2.388(10) ?
Cd3 N64A . 2.417(14) ?
N61 C62 . 1.466(11) ?
N61 H61A . 0.88(2) ?
N61 H61B . 0.88(2) ?
C62 C63 . 1.503(14) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C63 N64 . 1.507(12) ?
C63 H63A . 0.99 ?
C63 H63B . 0.99 ?
N64 C65 . 1.473(13) ?
N64 H64 . 0.89(3) ?
C65 C66 . 1.504(15) ?
C65 H65A . 0.99 ?
C65 H65B . 0.99 ?
C66 N67 . 1.481(16) ?
C66 H66A . 0.99 ?
C66 H66B . 0.99 ?
N67 H67A . 0.89(3) ?
N67 H67B . 0.89(3) ?
N61A C62A . 1.517(18) ?
N61A H61C . 0.88(2) ?
N61A H61D . 0.88(2) ?
C62A C63A . 1.50(2) ?
C62A H62C . 0.99 ?
C62A H62D . 0.99 ?
C63A N64A . 1.490(19) ?
C63A H63C . 0.99 ?
C63A H63D . 0.99 ?
N64A C65A . 1.497(19) ?
N64A H64A . 1.0 ?
C65A C66A . 1.51(2) ?
C65A H65C . 0.99 ?
C65A H65D . 0.99 ?
C66A N67A . 1.496(19) ?
C66A H66C . 0.99 ?
C66A H66D . 0.99 ?
N67A H67C . 0.88(3) ?
N67A H67D . 0.89(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 S2 . . 120.5(5) ?
C2 C1 S1 . . 119.8(5) ?
S2 C1 S1 . . 119.6(4) ?
S6 Cd1 S4 . . 137.62(6) ?
S6 Cd1 S1 . . 105.58(6) ?
S4 Cd1 S1 . . 107.01(5) ?
S6 Cd1 S2 . . 104.75(6) ?
S4 Cd1 S2 . . 112.38(6) ?
S1 Cd1 S2 . . 67.36(5) ?
S6 Cd1 S5 . . 65.30(5) ?
S4 Cd1 S5 . . 94.71(5) ?
S1 Cd1 S5 . . 152.77(5) ?
S2 Cd1 S5 . . 89.50(5) ?
S6 Cd1 S3 . . 91.39(6) ?
S4 Cd1 S3 . . 64.52(5) ?
S1 Cd1 S3 . . 86.58(5) ?
S2 Cd1 S3 . . 152.08(5) ?
S5 Cd1 S3 . . 118.16(5) ?
C1 S1 Cd1 . . 87.6(2) ?
C1 C2 C4 . . 123.3(6) ?
C1 C2 C3 . . 120.6(6) ?
C4 C2 C3 . . 115.9(6) ?
N34 Cd2 N41 . . 96.34(18) ?
N34 Cd2 N31 . . 74.9(2) ?
N41 Cd2 N31 . . 103.0(2) ?
N34 Cd2 N47 . . 117.2(2) ?
N41 Cd2 N47 . . 145.6(2) ?
N31 Cd2 N47 . . 93.5(2) ?
N34 Cd2 N37 . . 74.97(19) ?
N41 Cd2 N37 . . 95.1(2) ?
N31 Cd2 N37 . . 146.3(2) ?
N47 Cd2 N37 . . 87.03(19) ?
N34 Cd2 N44 . . 166.99(18) ?
N41 Cd2 N44 . . 73.52(18) ?
N31 Cd2 N44 . . 99.0(2) ?
N47 Cd2 N44 . . 74.2(2) ?
N37 Cd2 N44 . . 113.40(19) ?
C1 S2 Cd1 . . 85.1(2) ?
N1 C3 C2 . . 177.5(8) ?
C11 S3 Cd1 . . 81.4(2) ?
N2 C4 C2 . . 176.6(9) ?
C11 S4 Cd1 . . 94.5(2) ?
C21 S5 Cd1 . . 80.7(2) ?
C21 S6 Cd1 . . 93.4(2) ?
C12 C11 S3 . . 121.7(6) ?
C12 C11 S4 . . 118.7(5) ?
S3 C11 S4 . . 119.6(4) ?
C11 C12 C14 . . 123.4(7) ?
C11 C12 C13 . . 121.3(7) ?
C14 C12 C13 . . 115.1(7) ?
N3 C13 C12 . . 178.2(9) ?
N4 C14 C12 . . 179.2(8) ?
C22 C21 S5 . . 121.3(5) ?
C22 C21 S6 . . 118.3(5) ?
S5 C21 S6 . . 120.4(4) ?
C21 C22 C24 . . 120.8(6) ?
C21 C22 C23 . . 121.0(6) ?
C24 C22 C23 . . 118.2(5) ?
N5 C23 C22 . . 177.8(6) ?
N6 C24 C22 . . 177.4(7) ?
C32 N31 Cd2 . . 108.9(4) ?
C32 N31 H31A . . 106.(5) ?
Cd2 N31 H31A . . 115.(5) ?
C32 N31 H31B . . 107.(7) ?
Cd2 N31 H31B . . 115.(7) ?
H31A N31 H31B . . 104.(8) ?
N31 C32 C33 . . 110.1(5) ?
N31 C32 H32A . . 109.6 ?
C33 C32 H32A . . 109.6 ?
N31 C32 H32B . . 109.6 ?
C33 C32 H32B . . 109.6 ?
H32A C32 H32B . . 108.2 ?
N34 C33 C32 . . 109.4(6) ?
N34 C33 H33A . . 109.8 ?
C32 C33 H33A . . 109.8 ?
N34 C33 H33B . . 109.8 ?
C32 C33 H33B . . 109.8 ?
H33A C33 H33B . . 108.2 ?
C33 N34 C35 . . 115.5(5) ?
C33 N34 Cd2 . . 107.6(4) ?
C35 N34 Cd2 . . 108.3(4) ?
C33 N34 H34 . . 106.(5) ?
C35 N34 H34 . . 112.(5) ?
Cd2 N34 H34 . . 107.(5) ?
N34 C35 C36 . . 109.7(6) ?
N34 C35 H35A . . 109.7 ?
C36 C35 H35A . . 109.7 ?
N34 C35 H35B . . 109.7 ?
C36 C35 H35B . . 109.7 ?
H35A C35 H35B . . 108.2 ?
N37 C36 C35 . . 110.7(5) ?
N37 C36 H36A . . 109.5 ?
C35 C36 H36A . . 109.5 ?
N37 C36 H36B . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 108.1 ?
C36 N37 Cd2 . . 109.0(4) ?
C36 N37 H37A . . 95.(6) ?
Cd2 N37 H37A . . 100.(6) ?
C36 N37 H37B . . 113.(6) ?
Cd2 N37 H37B . . 111.(6) ?
H37A N37 H37B . . 126.(8) ?
C42 N41 Cd2 . . 112.4(4) ?
C42 N41 H41A . . 108.(6) ?
Cd2 N41 H41A . . 114.(6) ?
C42 N41 H41B . . 111.(6) ?
Cd2 N41 H41B . . 100.(6) ?
H41A N41 H41B . . 110.(9) ?
N41 C42 C43 . . 111.0(5) ?
N41 C42 H42A . . 109.4 ?
C43 C42 H42A . . 109.4 ?
N41 C42 H42B . . 109.4 ?
C43 C42 H42B . . 109.4 ?
H42A C42 H42B . . 108.0 ?
N44 C43 C42 . . 108.7(5) ?
N44 C43 H43A . . 110.0 ?
C42 C43 H43A . . 110.0 ?
N44 C43 H43B . . 110.0 ?
C42 C43 H43B . . 110.0 ?
H43A C43 H43B . . 108.3 ?
C43 N44 C45 . . 113.6(5) ?
C43 N44 Cd2 . . 107.5(4) ?
C45 N44 Cd2 . . 109.4(4) ?
C43 N44 H44 . . 112.(7) ?
C45 N44 H44 . . 111.(7) ?
Cd2 N44 H44 . . 102.(7) ?
N44 C45 C46 . . 108.5(6) ?
N44 C45 H45A . . 110.0 ?
C46 C45 H45A . . 110.0 ?
N44 C45 H45B . . 110.0 ?
C46 C45 H45B . . 110.0 ?
H45A C45 H45B . . 108.4 ?
N47 C46 C45 . . 111.3(6) ?
N47 C46 H46A . . 109.4 ?
C45 C46 H46A . . 109.4 ?
N47 C46 H46B . . 109.4 ?
C45 C46 H46B . . 109.4 ?
H46A C46 H46B . . 108.0 ?
C46 N47 Cd2 . . 108.8(4) ?
C46 N47 H47A . . 114.(6) ?
Cd2 N47 H47A . . 99.(6) ?
C46 N47 H47B . . 109.(5) ?
Cd2 N47 H47B . . 113.(5) ?
H47A N47 H47B . . 112.(8) ?
C52 N51 Cd3 . . 105.4(4) ?
C52 N51 H51A . . 108.(7) ?
Cd3 N51 H51A . . 107.(6) ?
C52 N51 H51B . . 111.(7) ?
Cd3 N51 H51B . . 114.(7) ?
H51A N51 H51B . . 110.(9) ?
C53 C52 N51 . . 110.9(7) ?
C53 C52 H52A . . 109.5 ?
N51 C52 H52A . . 109.5 ?
C53 C52 H52B . . 109.5 ?
N51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 108.0 ?
N54 C53 C52 . . 108.2(6) ?
N54 C53 H53A . . 110.1 ?
C52 C53 H53A . . 110.1 ?
N54 C53 H53B . . 110.1 ?
C52 C53 H53B . . 110.1 ?
H53A C53 H53B . . 108.4 ?
C55 N54 C53 . . 115.4(6) ?
C55 N54 Cd3 . . 102.9(4) ?
C53 N54 Cd3 . . 107.2(4) ?
C55 N54 H54 . . 110.(5) ?
C53 N54 H54 . . 107.(5) ?
Cd3 N54 H54 . . 115.(5) ?
N54 C55 C56 . . 109.9(7) ?
N54 C55 H55A . . 109.7 ?
C56 C55 H55A . . 109.7 ?
N54 C55 H55B . . 109.7 ?
C56 C55 H55B . . 109.7 ?
H55A C55 H55B . . 108.2 ?
N57 C56 C55 . . 111.0(7) ?
N57 C56 H56A . . 109.4 ?
C55 C56 H56A . . 109.4 ?
N57 C56 H56B . . 109.4 ?
C55 C56 H56B . . 109.4 ?
H56A C56 H56B . . 108.0 ?
C56 N57 Cd3 . . 109.8(5) ?
C56 N57 H57A . . 104.(7) ?
Cd3 N57 H57A . . 125.(7) ?
C56 N57 H57B . . 104.(10) ?
Cd3 N57 H57B . . 124.(10) ?
H57A N57 H57B . . 87.(10) ?
N61A Cd3 N54 . . 115.4(2) ?
N61 Cd3 N54 . . 115.4(2) ?
N61A Cd3 N67A . . 148.4(6) ?
N54 Cd3 N67A . . 93.1(6) ?
N61A Cd3 N57 . . 101.9(3) ?
N61 Cd3 N57 . . 101.9(3) ?
N54 Cd3 N57 . . 74.6(3) ?
N67A Cd3 N57 . . 98.5(9) ?
N61 Cd3 N64 . . 75.1(3) ?
N54 Cd3 N64 . . 161.6(3) ?
N57 Cd3 N64 . . 88.7(3) ?
N61 Cd3 N67 . . 142.4(4) ?
N54 Cd3 N67 . . 100.6(4) ?
N57 Cd3 N67 . . 97.7(5) ?
N64 Cd3 N67 . . 73.6(4) ?
N61A Cd3 N64A . . 74.4(4) ?
N54 Cd3 N64A . . 164.5(4) ?
N67A Cd3 N64A . . 75.0(6) ?
N57 Cd3 N64A . . 116.5(5) ?
N61A Cd3 N51 . . 90.3(2) ?
N61 Cd3 N51 . . 90.3(2) ?
N54 Cd3 N51 . . 75.0(2) ?
N67A Cd3 N51 . . 83.9(10) ?
N57 Cd3 N51 . . 149.6(3) ?
N64 Cd3 N51 . . 121.5(3) ?
N67 Cd3 N51 . . 88.6(5) ?
N64A Cd3 N51 . . 93.5(5) ?
C62 N61 Cd3 . . 106.9(6) ?
C62 N61 H61A . . 125.(6) ?
Cd3 N61 H61A . . 105.(6) ?
C62 N61 H61B . . 105.(6) ?
Cd3 N61 H61B . . 111.(6) ?
H61A N61 H61B . . 103.(9) ?
N61 C62 C63 . . 107.3(9) ?
N61 C62 H62A . . 110.3 ?
C63 C62 H62A . . 110.3 ?
N61 C62 H62B . . 110.3 ?
C63 C62 H62B . . 110.3 ?
H62A C62 H62B . . 108.5 ?
C62 C63 N64 . . 110.7(9) ?
C62 C63 H63A . . 109.5 ?
N64 C63 H63A . . 109.5 ?
C62 C63 H63B . . 109.5 ?
N64 C63 H63B . . 109.5 ?
H63A C63 H63B . . 108.1 ?
C65 N64 C63 . . 115.0(9) ?
C65 N64 Cd3 . . 101.8(6) ?
C63 N64 Cd3 . . 107.9(6) ?
C65 N64 H64 . . 99.(8) ?
C63 N64 H64 . . 107.(8) ?
Cd3 N64 H64 . . 126.(8) ?
N64 C65 C66 . . 107.7(9) ?
N64 C65 H65A . . 110.2 ?
C66 C65 H65A . . 110.2 ?
N64 C65 H65B . . 110.2 ?
C66 C65 H65B . . 110.2 ?
H65A C65 H65B . . 108.5 ?
N67 C66 C65 . . 113.9(9) ?
N67 C66 H66A . . 108.8 ?
C65 C66 H66A . . 108.8 ?
N67 C66 H66B . . 108.8 ?
C65 C66 H66B . . 108.8 ?
H66A C66 H66B . . 107.7 ?
C66 N67 Cd3 . . 109.1(8) ?
C66 N67 H67A . . 103.(10) ?
Cd3 N67 H67A . . 121.(10) ?
C66 N67 H67B . . 119.(10) ?
Cd3 N67 H67B . . 112.(10) ?
H67A N67 H67B . . 93.(10) ?
C62A N61A Cd3 . . 107.2(10) ?
C62A N61A H61C . . 107.(6) ?
Cd3 N61A H61C . . 105.(6) ?
C62A N61A H61D . . 121.(6) ?
Cd3 N61A H61D . . 111.(6) ?
H61C N61A H61D . . 103.(9) ?
C63A C62A N61A . . 119.2(18) ?
C63A C62A H62C . . 107.5 ?
N61A C62A H62C . . 107.5 ?
C63A C62A H62D . . 107.5 ?
N61A C62A H62D . . 107.5 ?
H62C C62A H62D . . 107.0 ?
N64A C63A C62A . . 105.1(17) ?
N64A C63A H63C . . 110.7 ?
C62A C63A H63C . . 110.7 ?
N64A C63A H63D . . 110.7 ?
C62A C63A H63D . . 110.7 ?
H63C C63A H63D . . 108.8 ?
C63A N64A C65A . . 116.7(17) ?
C63A N64A Cd3 . . 100.9(12) ?
C65A N64A Cd3 . . 104.7(12) ?
C63A N64A H64A . . 111.3 ?
C65A N64A H64A . . 111.3 ?
Cd3 N64A H64A . . 111.3 ?
N64A C65A C66A . . 109.3(16) ?
N64A C65A H65C . . 109.8 ?
C66A C65A H65C . . 109.8 ?
N64A C65A H65D . . 109.8 ?
C66A C65A H65D . . 109.8 ?
H65C C65A H65D . . 108.3 ?
N67A C66A C65A . . 108.7(18) ?
N67A C66A H66C . . 109.9 ?
C65A C66A H66C . . 109.9 ?
N67A C66A H66D . . 109.9 ?
C65A C66A H66D . . 109.9 ?
H66C C66A H66D . . 108.3 ?
C66A N67A Cd3 . . 109.7(13) ?
C66A N67A H67C . . 113.(10) ?
Cd3 N67A H67C . . 112.(10) ?
C66A N67A H67D . . 113.(10) ?
Cd3 N67A H67D . . 94.(10) ?
H67C N67A H67D . . 114.(10) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 S1 Cd1 . . . . 173.6(5) ?
S2 C1 S1 Cd1 . . . . -5.9(3) ?
S2 C1 C2 C4 . . . . 0.1(10) ?
S1 C1 C2 C4 . . . . -179.4(5) ?
S2 C1 C2 C3 . . . . 176.0(5) ?
S1 C1 C2 C3 . . . . -3.5(9) ?
C2 C1 S2 Cd1 . . . . -173.7(5) ?
S1 C1 S2 Cd1 . . . . 5.7(3) ?
Cd1 S3 C11 C12 . . . . -179.4(6) ?
Cd1 S3 C11 S4 . . . . -0.7(3) ?
Cd1 S4 C11 C12 . . . . 179.5(5) ?
Cd1 S4 C11 S3 . . . . 0.8(4) ?
S3 C11 C12 C14 . . . . 176.5(5) ?
S4 C11 C12 C14 . . . . -2.3(9) ?
S3 C11 C12 C13 . . . . 3.0(9) ?
S4 C11 C12 C13 . . . . -175.8(5) ?
Cd1 S5 C21 C22 . . . . -174.8(5) ?
Cd1 S5 C21 S6 . . . . 4.2(3) ?
Cd1 S6 C21 C22 . . . . 174.2(5) ?
Cd1 S6 C21 S5 . . . . -4.8(4) ?
S5 C21 C22 C24 . . . . 173.9(5) ?
S6 C21 C22 C24 . . . . -5.1(8) ?
S5 C21 C22 C23 . . . . -3.5(9) ?
S6 C21 C22 C23 . . . . 177.4(5) ?
Cd2 N31 C32 C33 . . . . -40.1(6) ?
N31 C32 C33 N34 . . . . 61.8(7) ?
C32 C33 N34 C35 . . . . -170.2(5) ?
C32 C33 N34 Cd2 . . . . -49.1(5) ?
C33 N34 C35 C36 . . . . 167.5(5) ?
Cd2 N34 C35 C36 . . . . 46.8(6) ?
N34 C35 C36 N37 . . . . -60.4(7) ?
C35 C36 N37 Cd2 . . . . 40.3(6) ?
Cd2 N41 C42 C43 . . . . -30.0(7) ?
N41 C42 C43 N44 . . . . 56.4(7) ?
C42 C43 N44 C45 . . . . -173.7(6) ?
C42 C43 N44 Cd2 . . . . -52.5(6) ?
C43 N44 C45 C46 . . . . 164.8(6) ?
Cd2 N44 C45 C46 . . . . 44.6(6) ?
N44 C45 C46 N47 . . . . -60.8(8) ?
C45 C46 N47 Cd2 . . . . 43.4(6) ?
Cd3 N51 C52 C53 . . . . 39.0(8) ?
N51 C52 C53 N54 . . . . -65.7(9) ?
C52 C53 N54 C55 . . . . 168.8(6) ?
C52 C53 N54 Cd3 . . . . 54.8(7) ?
C53 N54 C55 C56 . . . . -176.7(6) ?
Cd3 N54 C55 C56 . . . . -60.2(6) ?
N54 C55 C56 N57 . . . . 57.9(8) ?
C55 C56 N57 Cd3 . . . . -22.7(8) ?
Cd3 N61 C62 C63 . . . . 57.2(11) ?
N61 C62 C63 N64 . . . . -61.5(14) ?
C62 C63 N64 C65 . . . . -80.4(12) ?
C62 C63 N64 Cd3 . . . . 32.5(12) ?
C63 N64 C65 C66 . . . . 178.3(9) ?
Cd3 N64 C65 C66 . . . . 61.9(10) ?
N64 C65 C66 N67 . . . . -55.8(15) ?
C65 C66 N67 Cd3 . . . . 17.2(15) ?
Cd3 N61A C62A C63A . . . . 7.(3) ?
N61A C62A C63A N64A . . . . -48.(3) ?
C62A C63A N64A C65A . . . . 172.(2) ?
C62A C63A N64A Cd3 . . . . 59.(2) ?
C63A N64A C65A C66A . . . . -162.8(19) ?
Cd3 N64A C65A C66A . . . . -52.(2) ?
N64A C65A C66A N67A . . . . 65.(3) ?
C65A C66A N67A Cd3 . . . . -41.(3) ?

