#------------------------------------------------------------------------------
#$Date: 2020-12-10 05:37:57 +0200 (Thu, 10 Dec 2020) $
#$Revision: 259734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241747.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241747
loop_
_publ_author_name
'Adhikari, Suman'
'Bhattacharjee, Tirtha'
'Das, Arijit'
'Roy, Subhadip'
'Daniliuc, Constantin Gabriel'
'Zaręba, Jan K.'
'Bauzá, Antonio'
'Frontera, Antonio'
_publ_section_title
;
 On the supramolecular properties of neutral, anionic and cationic cadmium
 complexes harvested from dithiolate--polyamine binary ligand systems
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8023
_journal_page_last               8035
_journal_paper_doi               10.1039/D0CE01233E
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C28 H52 Cd3 N18 S6'
_chemical_formula_weight         1170.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6814(3)
_cell_length_b                   17.4409(4)
_cell_length_c                   17.6486(4)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      72.3773
_cell_measurement_theta_min      3.5629
_cell_volume                     4519.04(17)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40692
_diffrn_reflns_theta_full        72.44
_diffrn_reflns_theta_max         72.44
_diffrn_reflns_theta_min         3.56
_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    14.161
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.675
_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)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         8919
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0313
_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)+(0.0264P)²+9.6966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                8399
_reflns_number_total             8919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01233e2.cif
_cod_data_source_block           dan9021
_cod_database_code               7241747
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'
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
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'
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_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_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) ?
