#------------------------------------------------------------------------------
#$Date: 2023-07-06 04:56:09 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312146.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312146
loop_
_publ_author_name
'Kowalkowska-Zedler, Daria'
'Bruździak, Piotr'
'Hnatejko, Zbigniew'
'Łyszczek, Renata'
'Brillowska-Dąbrowska, Anna'
'Ponikiewski, Łukasz'
'Cieśla, Bartosz'
'Pladzyk, Agnieszka'
_publ_section_title
;
 Solvent influence on the crystal structures of new cadmium
 tri-tert-butoxysilanethiolate complexes with
 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity.
;
_journal_coeditor_code           DV3023
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229623005442
_journal_year                    2023
_chemical_formula_iupac          '[Cd2 (C12 H27 O3 S Si)4 (C10 H24 N4)]'
_chemical_formula_moiety         'C58 H132 Cd2 N4 O12 S4 Si4'
_chemical_formula_sum            'C58 H132 Cd2 N4 O12 S4 Si4'
_chemical_formula_weight         1543.07
_chemical_name_systematic
μ-1,4-Bis(3-aminopropyl)piperazine-κ⁴N¹,N^1'^:N⁴,N^4'^-bis[bis(tri-tert-butoxysilanethiolato-κS)cadmium(II)]
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.4660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6433(2)
_cell_length_b                   29.0546(4)
_cell_length_c                   14.5665(2)
_cell_measurement_reflns_used    67652
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.23
_cell_volume                     4079.94(12)
_computing_cell_refinement
;
Recipe in X-AREA (Stoe & Cie, 2016)
;
_computing_data_collection
;
WinXpose in X-AREA (Stoe & Cie, 2016)
;
_computing_data_reduction
;
Integrate and X-Red32 in X-AREA (Stoe & Cie, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012) and
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39464
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.226
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[LANA (Koziskova et al.,  2016) in X-AREA (Stoe & Cie,
2016)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.136
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0649P)²+6.3741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                7133
_reflns_number_total             8337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dv3023sup1.cif
_cod_data_source_block           dkz1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312146
loop_
_symmetry_equiv_pos_as_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'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5588(5) 0.5996(2) 0.8558(4) 0.0749(14) Uani d 1 . .
C C2 0.5340(5) 0.63359(19) 0.7809(5) 0.095(2) Uani d 1 . .
H H2A 0.609754 0.65608 0.781186 0.143 Uiso calc 1 . .
H H2B 0.445922 0.649503 0.790336 0.143 Uiso calc 1 . .
H H2C 0.530017 0.617576 0.721636 0.143 Uiso calc 1 . .
C C3 0.4417(5) 0.5648(2) 0.8601(5) 0.097(2) Uani d 1 . .
H H3A 0.430415 0.549423 0.800432 0.146 Uiso calc 1 . .
H H3B 0.355367 0.580585 0.874924 0.146 Uiso calc 1 . .
H H3C 0.463855 0.541856 0.907546 0.146 Uiso calc 1 . .
C C4 0.5806(7) 0.6229(3) 0.9496(5) 0.137(4) Uani d 1 . .
H H4A 0.601812 0.599425 0.99622 0.206 Uiso calc 1 . .
H H4B 0.495935 0.639338 0.965748 0.206 Uiso calc 1 . .
H H4C 0.65784 0.644674 0.946676 0.206 Uiso calc 1 . .
C C5 0.8052(5) 0.47142(15) 0.8720(3) 0.0618(11) Uani d 1 . .
C C6 0.7957(6) 0.4939(2) 0.9672(3) 0.0762(15) Uani d 1 . .
H H6A 0.884169 0.508724 0.983452 0.114 Uiso calc 1 . .
H H6B 0.775124 0.470267 1.012881 0.114 Uiso calc 1 . .
H H6C 0.721587 0.516991 0.965833 0.114 Uiso calc 1 . .
C C7 0.6661(6) 0.4510(2) 0.8429(4) 0.0844(17) Uani d 1 . .
H H7A 0.594647 0.474988 0.844409 0.127 Uiso calc 1 . .
H H7B 0.642219 0.426136 0.885017 0.127 Uiso calc 1 . .
H H7C 0.671514 0.438794 0.780362 0.127 Uiso calc 1 . .
C C8 0.9188(7) 0.43555(17) 0.8713(5) 0.0875(18) Uani d 1 . .
H H8A 0.921653 0.421322 0.810427 0.131 Uiso calc 1 . .
H H8B 0.900089 0.411897 0.91736 0.131 Uiso calc 1 . .
H H8C 1.008229 0.450199 0.88585 0.131 Uiso calc 1 . .
C C9 0.9872(4) 0.61315(11) 0.7731(2) 0.0428(8) Uani d 1 . .
C C10 1.0344(4) 0.59065(14) 0.8613(3) 0.0528(9) Uani d 1 . .
H H10A 0.956481 0.588852 0.903011 0.079 Uiso calc 1 . .
H H10B 1.109331 0.608851 0.889907 0.079 Uiso calc 1 . .
H H10C 1.068212 0.559557 0.84844 0.079 Uiso calc 1 . .
C C11 1.1119(5) 0.61852(16) 0.7099(3) 0.0619(11) Uani d 1 . .
H H11A 1.157037 0.588581 0.702246 0.093 Uiso calc 1 . .
H H11B 1.178369 0.640354 0.73735 0.093 Uiso calc 1 . .
H H11C 1.079681 0.63002 0.649773 0.093 Uiso calc 1 . .
C C12 0.9228(5) 0.65858(15) 0.7876(4) 0.0738(14) Uani d 1 . .
H H12A 0.882495 0.66984 0.729404 0.111 Uiso calc 1 . .
H H12B 0.993513 0.680319 0.810246 0.111 Uiso calc 1 . .
H H12C 0.849816 0.655759 0.832838 0.111 Uiso calc 1 . .
C C13 0.4108(4) 0.67627(13) 0.4306(3) 0.0457(8) Uani d 1 . .
C C14 0.3193(5) 0.65446(19) 0.5000(4) 0.0782(15) Uani d 1 . .
H H14A 0.325732 0.620891 0.495232 0.117 Uiso calc 1 . .
H H14B 0.22301 0.664081 0.488269 0.117 Uiso calc 1 . .
H H14C 0.349184 0.664165 0.561803 0.117 Uiso calc 1 . .
C C15 0.3950(5) 0.72749(16) 0.4309(5) 0.0850(18) Uani d 1 . .
H H15A 0.420542 0.739487 0.491886 0.127 Uiso calc 1 . .
H H15B 0.298334 0.735542 0.415877 0.127 Uiso calc 1 . .
H H15C 0.455629 0.740988 0.38514 0.127 Uiso calc 1 . .
C C16 0.3733(5) 0.6568(2) 0.3361(4) 0.092(2) Uani d 1 . .
H H16A 0.436021 0.669522 0.290678 0.138 Uiso calc 1 . .
H H16B 0.277481 0.665102 0.319355 0.138 Uiso calc 1 . .
H H16C 0.382362 0.623194 0.337415 0.138 Uiso calc 1 . .
C C17 0.7558(5) 0.76129(14) 0.5443(3) 0.0592(11) Uani d 1 . .
C C18 0.6874(6) 0.73649(18) 0.6259(3) 0.0728(13) Uani d 1 . .
H H18A 0.586574 0.735938 0.615913 0.109 Uiso calc 1 . .
H H18B 0.710126 0.752992 0.683023 0.109 Uiso calc 1 . .
H H18C 0.722449 0.704884 0.630356 0.109 Uiso calc 1 . .
C C19 0.9114(5) 0.76228(18) 0.5556(5) 0.0854(18) Uani d 1 . .
H H19A 0.946356 0.730801 0.563261 0.128 Uiso calc 1 . .
H H19B 0.937499 0.78054 0.609939 0.128 Uiso calc 1 . .
H H19C 0.951673 0.776141 0.501068 0.128 Uiso calc 1 . .
C C20 0.6968(6) 0.81000(16) 0.5331(5) 0.0841(17) Uani d 1 . .
H H20A 0.7371 0.824684 0.479431 0.126 Uiso calc 1 . .
H H20B 0.719876 0.828109 0.588196 0.126 Uiso calc 1 . .
H H20C 0.595816 0.808352 0.524643 0.126 Uiso calc 1 . .
C C21 0.7964(5) 0.70335(16) 0.2538(3) 0.0589(11) Uani d 1 . .
C C22 0.7513(6) 0.75199(17) 0.2354(4) 0.0760(14) Uani d 1 . .
H H22A 0.655537 0.752091 0.211282 0.114 Uiso calc 1 . .
H H22B 0.812191 0.765916 0.190241 0.114 Uiso calc 1 . .
H H22C 0.756867 0.769709 0.292611 0.114 Uiso calc 1 . .
C C23 0.7778(7) 0.6750(2) 0.1673(4) 0.0903(18) Uani d 1 . .
H H23A 0.814866 0.64399 0.17792 0.135 Uiso calc 1 . .
H H23B 0.827675 0.68964 0.117249 0.135 Uiso calc 1 . .
H H23C 0.678949 0.673005 0.150522 0.135 Uiso calc 1 . .
C C24 0.9449(5) 0.7001(3) 0.2888(5) 0.110(3) Uani d 1 . .
H H24A 0.957238 0.719357 0.343654 0.165 Uiso calc 1 . .
H H24B 1.007119 0.710839 0.241098 0.165 Uiso calc 1 . .
H H24C 0.966823 0.668064 0.304286 0.165 Uiso calc 1 . .
C C25 0.6447(5) 0.56335(16) 0.3111(3) 0.0597(11) Uani d 1 . .
H H25A 0.68287 0.594731 0.30369 0.072 Uiso calc 1 . .
H H25B 0.567501 0.559657 0.265539 0.072 Uiso calc 1 . .
C C26 0.8977(5) 0.54003(16) 0.3355(3) 0.0575(10) Uani d 1 . .
H H26A 0.967787 0.523448 0.299611 0.069 Uiso calc 1 . .
H H26B 0.917402 0.57335 0.330286 0.069 Uiso calc 1 . .
C C27 0.7513(6) 0.53043(17) 0.2910(3) 0.0692(13) Uani d 1 . .
H H27A 0.760771 0.529008 0.22354 0.083 Uiso calc 1 . .
H H27B 0.720132 0.499725 0.311532 0.083 Uiso calc 1 . .
C C28 0.9024(4) 0.47707(14) 0.4433(3) 0.0513(9) Uani d 1 . .
H H28A 0.96518 0.461824 0.399961 0.062 Uiso calc 1 . .
H H28B 0.806228 0.467714 0.426877 0.062 Uiso calc 1 . .
C C29 1.0624(4) 0.53866(13) 0.4609(3) 0.0472(8) Uani d 1 . .
H H29A 1.126508 0.524071 0.417599 0.057 Uiso calc 1 . .
H H29B 1.074611 0.572426 0.456899 0.057 Uiso calc 1 . .
Cd Cd1 0.75028(2) 0.57009(2) 0.52053(2) 0.03435(9) Uani d 1 . .
O O1 0.6846(3) 0.57472(10) 0.84279(18) 0.0516(7) Uani d 1 . .
O O2 0.8463(3) 0.50641(8) 0.80641(18) 0.0471(6) Uani d 1 . .
O O3 0.8888(3) 0.58334(8) 0.72319(16) 0.0423(5) Uani d 1 . .
O O4 0.5517(2) 0.66226(8) 0.45481(17) 0.0399(5) Uani d 1 . .
O O5 0.7181(3) 0.73814(8) 0.45944(19) 0.0468(6) Uani d 1 . .
O O6 0.7036(3) 0.68365(9) 0.31954(17) 0.0483(6) Uani d 1 . .
N N1 0.5903(3) 0.55928(12) 0.4017(2) 0.0453(7) Uani d 1 . .
N N2 0.9149(3) 0.52636(11) 0.4339(2) 0.0495(7) Uani d 1 . .
S S1 0.6456(7) 0.53026(17) 0.6479(3) 0.0345(8) Uani d 0.79(3) A 1
S S1A 0.607(3) 0.5374(8) 0.6507(12) 0.046(3) Uani d 0.21(3) A 2
S S2 0.8577(3) 0.64623(17) 0.4982(4) 0.0356(6) Uani d 0.79(3) A 1
S S2A 0.8612(14) 0.6350(10) 0.468(3) 0.049(6) Uani d 0.21(3) A .
Si Si1 0.76506(10) 0.55055(3) 0.76074(6) 0.0356(2) Uani d 1 . .
Si Si2 0.70303(9) 0.68408(3) 0.43116(6) 0.0353(2) Uani d 1 . .
H H1A 0.535(5) 0.5363(17) 0.406(3) 0.059(13) Uiso d 1 . .
H H1B 0.540(5) 0.5817(16) 0.415(3) 0.055(13) Uiso d 1 . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Si Si 0.0817 0.0704 '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
O1 C1 C2 . . 111.1(4) ?
O1 C1 C3 . . 107.6(5) ?
C2 C1 C3 . . 111.5(5) ?
O1 C1 C4 . . 104.1(4) ?
C2 C1 C4 . . 112.2(6) ?
C3 C1 C4 . . 110.0(6) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
O2 C5 C8 . . 105.5(4) ?
O2 C5 C7 . . 110.1(4) ?
C8 C5 C7 . . 111.4(5) ?
O2 C5 C6 . . 108.6(3) ?
C8 C5 C6 . . 111.0(4) ?
C7 C5 C6 . . 110.2(4) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O3 C9 C12 . . 109.3(3) ?
O3 C9 C10 . . 110.2(3) ?
C12 C9 C10 . . 112.7(4) ?
O3 C9 C11 . . 105.6(3) ?
C12 C9 C11 . . 109.4(4) ?
C10 C9 C11 . . 109.3(3) ?
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 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O4 C13 C15 . . 111.9(3) ?
O4 C13 C14 . . 106.3(3) ?
C15 C13 C14 . . 110.9(4) ?
O4 C13 C16 . . 108.3(3) ?
C15 C13 C16 . . 110.5(5) ?
C14 C13 C16 . . 108.8(4) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O5 C17 C19 . . 109.3(4) ?
O5 C17 C20 . . 104.7(4) ?
C19 C17 C20 . . 111.1(4) ?
O5 C17 C18 . . 109.7(3) ?
C19 C17 C18 . . 111.5(4) ?
C20 C17 C18 . . 110.3(4) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O6 C21 C22 . . 108.0(4) ?
O6 C21 C24 . . 110.5(3) ?
C22 C21 C24 . . 112.7(5) ?
O6 C21 C23 . . 105.9(4) ?
C22 C21 C23 . . 109.6(4) ?
C24 C21 C23 . . 109.8(5) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N1 C25 C27 . . 114.2(4) ?
N1 C25 H25A . . 108.7 ?
C27 C25 H25A . . 108.7 ?
N1 C25 H25B . . 108.7 ?
C27 C25 H25B . . 108.7 ?
H25A C25 H25B . . 107.6 ?
N2 C26 C27 . . 115.3(4) ?
N2 C26 H26A . . 108.4 ?
C27 C26 H26A . . 108.4 ?
N2 C26 H26B . . 108.4 ?
C27 C26 H26B . . 108.4 ?
H26A C26 H26B . . 107.5 ?
C25 C27 C26 . . 116.1(4) ?
C25 C27 H27A . . 108.3 ?
C26 C27 H27A . . 108.3 ?
C25 C27 H27B . . 108.3 ?
C26 C27 H27B . . 108.3 ?
H27A C27 H27B . . 107.4 ?
N2 C28 C29 . 3_766 111.9(3) ?
N2 C28 H28A . . 109.2 ?
C29 C28 H28A 3_766 . 109.2 ?
N2 C28 H28B . . 109.2 ?
C29 C28 H28B 3_766 . 109.2 ?
H28A C28 H28B . . 107.9 ?
C28 C29 N2 3_766 . 111.1(3) ?
C28 C29 H29A 3_766 . 109.4 ?
N2 C29 H29A . . 109.4 ?
C28 C29 H29B 3_766 . 109.4 ?
N2 C29 H29B . . 109.4 ?
H29A C29 H29B . . 108 ?
S2A Cd1 N1 . . 99.7(8) ?
S2A Cd1 N2 . . 86.5(12) ?
N1 Cd1 N2 . . 88.42(11) ?
S2A Cd1 S1 . . 148.0(13) ?
N1 Cd1 S1 . . 103.01(15) ?
N2 Cd1 S1 . . 116.12(19) ?
S2A Cd1 S2 . . 12.7(12) ?
N1 Cd1 S2 . . 107.32(14) ?
N2 Cd1 S2 . . 96.83(13) ?
S1 Cd1 S2 . . 135.39(13) ?
S2A Cd1 S1A . . 144.5(11) ?
N1 Cd1 S1A . . 98.2(5) ?
N2 Cd1 S1A . . 124.5(7) ?
C1 O1 Si1 . . 138.5(3) ?
C5 O2 Si1 . . 132.7(3) ?
C9 O3 Si1 . . 130.5(2) ?
C13 O4 Si2 . . 132.4(2) ?
C17 O5 Si2 . . 133.1(2) ?
C21 O6 Si2 . . 132.6(3) ?
C25 N1 Cd1 . . 115.1(3) ?
C25 N1 H1A . . 112(3) ?
Cd1 N1 H1A . . 117(3) ?
C25 N1 H1B . . 112(3) ?
Cd1 N1 H1B . . 96(3) ?
H1A N1 H1B . . 103(4) ?
C28 N2 C26 . . 110.3(3) ?
C28 N2 C29 . . 106.9(3) ?
C26 N2 C29 . . 105.6(3) ?
C28 N2 Cd1 . . 114.5(3) ?
C26 N2 Cd1 . . 107.7(2) ?
C29 N2 Cd1 . . 111.5(2) ?
Si1 S1 Cd1 . . 103.74(19) ?
Si1 S1A Cd1 . . 95.6(9) ?
S2A S2 Si2 . . 89.7(13) ?
S2A S2 Cd1 . . 67.0(14) ?
Si2 S2 Cd1 . . 103.75(19) ?
S2 S2A Si2 . . 75(2) ?
S2 S2A Cd1 . . 100(2) ?
Si2 S2A Cd1 . . 107.0(5) ?
O1 Si1 O3 . . 111.48(14) ?
O1 Si1 O2 . . 106.02(15) ?
O3 Si1 O2 . . 104.32(14) ?
O1 Si1 S1 . . 116.5(2) ?
O3 Si1 S1 . . 107.29(16) ?
O2 Si1 S1 . . 110.54(19) ?
O1 Si1 S1A . . 106.2(9) ?
O3 Si1 S1A . . 110.7(5) ?
O2 Si1 S1A . . 118.1(7) ?
O6 Si2 O5 . . 104.93(14) ?
O6 Si2 O4 . . 103.50(14) ?
O5 Si2 O4 . . 113.26(14) ?
O6 Si2 S2 . . 116.43(18) ?
O5 Si2 S2 . . 109.5(2) ?
O4 Si2 S2 . . 109.24(12) ?
O6 Si2 S2A . . 102.9(13) ?
O5 Si2 S2A . . 121.3(10) ?
O4 Si2 S2A . . 108.8(3) ?
S2 Si2 S2A . . 14.9(12) ?
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 O1 . 1.430(5) ?
C1 C2 . 1.486(9) ?
C1 C3 . 1.519(8) ?
C1 C4 . 1.533(8) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 O2 . 1.457(5) ?
C5 C8 . 1.512(7) ?
C5 C7 . 1.517(6) ?
C5 C6 . 1.538(7) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O3 . 1.464(4) ?
C9 C12 . 1.476(5) ?
C9 C10 . 1.502(5) ?
C9 C11 . 1.542(6) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 O4 . 1.453(4) ?
C13 C15 . 1.496(6) ?
C13 C14 . 1.499(6) ?
C13 C16 . 1.523(6) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 O5 . 1.445(5) ?
C17 C19 . 1.506(6) ?
C17 C20 . 1.532(6) ?
C17 C18 . 1.551(7) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 O6 . 1.445(5) ?
C21 C22 . 1.501(6) ?
C21 C24 . 1.510(7) ?
C21 C23 . 1.513(7) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 N1 . 1.439(6) ?
C25 C27 . 1.440(7) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 N2 . 1.493(5) ?
C26 C27 . 1.563(7) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 N2 . 1.444(5) ?
C28 C29 3_766 1.499(5) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 N2 . 1.508(5) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
Cd1 S2A . 2.309(10) ?
Cd1 N1 . 2.310(3) ?
Cd1 N2 . 2.415(3) ?
Cd1 S1 . 2.428(4) ?
Cd1 S2 . 2.468(5) ?
Cd1 S1A . 2.56(2) ?
O1 Si1 . 1.603(3) ?
O2 Si1 . 1.635(3) ?
O3 Si1 . 1.632(2) ?
O4 Si2 . 1.636(2) ?
O5 Si2 . 1.629(3) ?
O6 Si2 . 1.626(3) ?
N1 H1A . 0.86(5) ?
N1 H1B . 0.84(5) ?
S1 Si1 . 2.068(4) ?
S1A Si1 . 2.22(2) ?
S2 S2A . 0.55(5) ?
S2 Si2 . 2.077(3) ?
S2A Si2 . 2.146(18) ?
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
N1 H1A S1 3_666 0.86(5) 2.70(5) 3.519(5) 159(4) yes
N1 H1B O4 . 0.84(5) 2.41(5) 3.115(4) 142(4) yes
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
N1 C25 C27 C26 . . . . -75.9(5) ?
N2 C26 C27 C25 . . . . 79.8(5) ?
C2 C1 O1 Si1 . . . . -42.7(7) ?
C3 C1 O1 Si1 . . . . 79.7(6) ?
C4 C1 O1 Si1 . . . . -163.6(5) ?
C8 C5 O2 Si1 . . . . 169.5(3) ?
C7 C5 O2 Si1 . . . . 49.2(6) ?
C6 C5 O2 Si1 . . . . -71.5(5) ?
C12 C9 O3 Si1 . . . . -85.6(4) ?
C10 C9 O3 Si1 . . . . 38.8(5) ?
C11 C9 O3 Si1 . . . . 156.7(3) ?
C15 C13 O4 Si2 . . . . -37.4(5) ?
C14 C13 O4 Si2 . . . . -158.6(3) ?
C16 C13 O4 Si2 . . . . 84.6(5) ?
C19 C17 O5 Si2 . . . . 81.9(5) ?
C20 C17 O5 Si2 . . . . -159.0(3) ?
C18 C17 O5 Si2 . . . . -40.7(5) ?
C22 C21 O6 Si2 . . . . -86.2(4) ?
C24 C21 O6 Si2 . . . . 37.6(6) ?
C23 C21 O6 Si2 . . . . 156.4(3) ?
C27 C25 N1 Cd1 . . . . 61.1(4) ?
C29 C28 N2 C26 3_766 . . . 172.5(3) ?
C29 C28 N2 C29 3_766 . . . 58.2(5) ?
C29 C28 N2 Cd1 3_766 . . . -65.9(4) ?
C27 C26 N2 C28 . . . . 64.6(5) ?
C27 C26 N2 C29 . . . . 179.8(3) ?
C27 C26 N2 Cd1 . . . . -61.0(4) ?
C28 C29 N2 C28 3_766 . . . -57.7(4) ?
C28 C29 N2 C26 3_766 . . . -175.1(3) ?
C28 C29 N2 Cd1 3_766 . . . 68.2(3) ?
Cd1 S2 S2A Si2 . . . . 105.1(5) ?
Si2 S2 S2A Cd1 . . . . -105.1(5) ?
C1 O1 Si1 O3 . . . . 99.8(5) ?
C1 O1 Si1 O2 . . . . -147.3(5) ?
C1 O1 Si1 S1 . . . . -23.8(5) ?
C1 O1 Si1 S1A . . . . -20.8(7) ?
C9 O3 Si1 O1 . . . . 39.4(3) ?
C9 O3 Si1 O2 . . . . -74.6(3) ?
C9 O3 Si1 S1 . . . . 168.1(3) ?
C9 O3 Si1 S1A . . . . 157.3(10) ?
C5 O2 Si1 O1 . . . . 43.1(4) ?
C5 O2 Si1 O3 . . . . 160.9(3) ?
C5 O2 Si1 S1 . . . . -84.0(4) ?
C5 O2 Si1 S1A . . . . -75.7(9) ?
C21 O6 Si2 O5 . . . . 51.6(3) ?
C21 O6 Si2 O4 . . . . 170.6(3) ?
C21 O6 Si2 S2 . . . . -69.6(4) ?
C21 O6 Si2 S2A . . . . -76.2(6) ?
C17 O5 Si2 O6 . . . . -163.3(3) ?
C17 O5 Si2 O4 . . . . 84.6(4) ?
C17 O5 Si2 S2 . . . . -37.6(4) ?
C17 O5 Si2 S2A . . . . -47.6(13) ?
C13 O4 Si2 O6 . . . . -58.9(3) ?
C13 O4 Si2 O5 . . . . 54.1(3) ?
C13 O4 Si2 S2 . . . . 176.4(3) ?
C13 O4 Si2 S2A . . . . -167.9(15) ?

_cod_database_fobs_code 2312146
