#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/01/2220171.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_2220171
loop_
_publ_author_name
'Dołega, Anna'
'Baranowska, Katarzyna'
'Jarzabek, Żaneta'
_publ_section_title
(4-Hydroxymethyl-1H-imidazole-κN³)bis(tri-tert-butoxysilanethiolato-κ²O,S)cadmium(II)
_journal_coeditor_code           GK2173
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1515
_journal_paper_doi               10.1107/S1600536808035642
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C12 H27 O3 S Si)2 (C4 H6 N2 O)]'
_chemical_formula_moiety         'C28 H60 Cd N2 O7 S2 Si2'
_chemical_formula_sum            'C28 H60 Cd N2 O7 S2 Si2'
_chemical_formula_weight         769.48
_chemical_name_systematic
;
(4-Hydroxymethyl-1H-imidazole-κN³)bis(tri-tert-
butoxysilanethiolato-κ²O,S)cadmium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.258(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3362(4)
_cell_length_b                   9.1279(2)
_cell_length_c                   26.6535(6)
_cell_measurement_reflns_used    25578
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.4703
_cell_measurement_theta_min      2.0067
_cell_volume                     3971.36(16)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       '0.6° wide ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27726
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.1308
_exptl_crystal_size_mid          0.0949
_exptl_crystal_size_min          0.0578
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.801
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.067P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                6448
_reflns_number_total             7385
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2173.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220171
_cod_database_fobs_code          2220171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.26185(15) 0.7084(3) 0.33154(9) 0.0242(5) Uani d . 1 . .
C C2 0.22265(16) 0.6933(3) 0.38215(9) 0.0295(6) Uani d . 1 . .
H H2A 0.163 0.687 0.3771 0.044 Uiso calc R 1 . .
H H2B 0.2366 0.7788 0.403 0.044 Uiso calc R 1 . .
H H2C 0.2431 0.6043 0.399 0.044 Uiso calc R 1 . .
C C3 0.35460(16) 0.7180(3) 0.33821(12) 0.0421(7) Uani d . 1 . .
H H3A 0.3692 0.7997 0.3607 0.063 Uiso calc R 1 . .
H H3B 0.3784 0.734 0.3055 0.063 Uiso calc R 1 . .
H H3C 0.3759 0.6264 0.3528 0.063 Uiso calc R 1 . .
C C4 0.2371(2) 0.5823(3) 0.29714(12) 0.0403(7) Uani d . 1 . .
H H4A 0.1772 0.5777 0.2935 0.06 Uiso calc R 1 . .
H H4B 0.258 0.4902 0.3115 0.06 Uiso calc R 1 . .
H H4C 0.26 0.5975 0.2641 0.06 Uiso calc R 1 . .
C C5 0.01249(14) 0.8699(3) 0.30993(9) 0.0238(5) Uani d . 1 . .
C C6 0.0257(2) 0.8463(5) 0.25496(12) 0.0602(11) Uani d . 1 . .
H H6A 0.0709 0.777 0.2511 0.09 Uiso calc R 1 . .
H H6B 0.0394 0.9399 0.2393 0.09 Uiso calc R 1 . .
H H6C -0.0243 0.8067 0.2387 0.09 Uiso calc R 1 . .
C C7 -0.0044(2) 0.7254(4) 0.33537(13) 0.0545(10) Uani d . 1 . .
H H7A 0.0412 0.6579 0.3303 0.082 Uiso calc R 1 . .
H H7B -0.0551 0.683 0.3209 0.082 Uiso calc R 1 . .
H H7C -0.0103 0.7417 0.3714 0.082 Uiso calc R 1 . .
C C8 -0.0562(2) 0.9759(4) 0.31701(18) 0.0668(12) Uani d . 1 . .
H H8A -0.0638 0.9902 0.353 0.1 Uiso calc R 1 . .
H H8B -0.1067 0.9369 0.3011 0.1 Uiso calc R 1 . .
H H8C -0.0429 1.0699 0.3016 0.1 Uiso calc R 1 . .
C C9 0.18831(15) 1.1593(3) 0.40703(9) 0.0241(5) Uani d . 1 . .
C C10 0.1511(2) 1.0770(3) 0.45032(11) 0.0400(7) Uani d . 1 . .
H H10A 0.1924 1.0118 0.466 0.06 Uiso calc R 1 . .
H H10B 0.1043 1.0188 0.4376 0.06 Uiso calc R 1 . .
H H10C 0.1326 1.1473 0.4753 0.06 Uiso calc R 1 . .
C C11 0.12555(16) 1.2614(3) 0.38198(10) 0.0314(6) Uani d . 1 . .
H H11A 0.0773 1.205 0.3707 0.047 Uiso calc R 1 . .
H H11B 0.1496 1.309 0.3531 0.047 Uiso calc R 1 . .
H H11C 0.1094 1.3362 0.4061 0.047 Uiso calc R 1 . .
C C12 0.26370(16) 1.2447(3) 0.42515(10) 0.0335(6) Uani d . 1 . .
H H12A 0.3034 1.1776 0.4414 0.05 Uiso calc R 1 . .
H H12B 0.2478 1.3195 0.4493 0.05 Uiso calc R 1 . .
H H12C 0.2885 1.292 0.3965 0.05 Uiso calc R 1 . .
C C13 0.32921(15) 1.1821(3) 0.11528(9) 0.0246(5) Uani d . 1 . .
C C14 0.2878(2) 1.2913(3) 0.14824(11) 0.0392(7) Uani d . 1 . .
H H14A 0.3064 1.2764 0.1833 0.059 Uiso calc R 1 . .
H H14B 0.2283 1.2777 0.1451 0.059 Uiso calc R 1 . .
H H14C 0.3017 1.3909 0.1378 0.059 Uiso calc R 1 . .
C C15 0.42211(17) 1.1921(3) 0.12177(12) 0.0390(7) Uani d . 1 . .
H H15A 0.4474 1.1204 0.0998 0.059 Uiso calc R 1 . .
H H15B 0.4387 1.1714 0.1568 0.059 Uiso calc R 1 . .
H H15C 0.44 1.2909 0.1129 0.059 Uiso calc R 1 . .
C C16 0.30189(18) 1.2020(3) 0.06035(10) 0.0350(6) Uani d . 1 . .
H H16A 0.3296 1.1298 0.0398 0.052 Uiso calc R 1 . .
H H16B 0.3161 1.301 0.0494 0.052 Uiso calc R 1 . .
H H16C 0.2425 1.1882 0.0566 0.052 Uiso calc R 1 . .
C C17 0.14114(14) 0.8571(3) 0.05674(9) 0.0264(5) Uani d . 1 . .
C C18 0.11468(19) 0.9139(4) 0.00481(12) 0.0495(8) Uani d . 1 . .
H H18A 0.1394 0.8533 -0.0209 0.074 Uiso calc R 1 . .
H H18B 0.1328 1.0156 0.0013 0.074 Uiso calc R 1 . .
H H18C 0.0549 0.9092 0.0007 0.074 Uiso calc R 1 . .
C C19 0.11857(17) 0.6972(3) 0.06231(12) 0.0402(7) Uani d . 1 . .
H H19A 0.1432 0.6401 0.0357 0.06 Uiso calc R 1 . .
H H19B 0.0589 0.6867 0.0598 0.06 Uiso calc R 1 . .
H H19C 0.1391 0.6613 0.0951 0.06 Uiso calc R 1 . .
C C20 0.10348(17) 0.9486(3) 0.09720(12) 0.0398(7) Uani d . 1 . .
H H20A 0.1187 1.0516 0.0929 0.06 Uiso calc R 1 . .
H H20B 0.1236 0.9143 0.1303 0.06 Uiso calc R 1 . .
H H20C 0.0437 0.9392 0.0946 0.06 Uiso calc R 1 . .
C C21 0.41036(15) 0.7600(3) 0.03827(10) 0.0269(5) Uiso d . 1 . .
C C22 0.4994(4) 0.7341(9) 0.0418(2) 0.0366(16) Uiso d P 0.557(12) A 1
H H22A 0.5283 0.8282 0.0417 0.055 Uiso calc PR 0.557(12) A 1
H H22B 0.5156 0.6754 0.0131 0.055 Uiso calc PR 0.557(12) A 1
H H22C 0.5136 0.6816 0.073 0.055 Uiso calc PR 0.557(12) A 1
C C23 0.3867(4) 0.8458(9) -0.0118(2) 0.0353(15) Uiso d P 0.557(12) A 1
H H23A 0.3274 0.862 -0.014 0.053 Uiso calc PR 0.557(12) A 1
H H23B 0.403 0.788 -0.0407 0.053 Uiso calc PR 0.557(12) A 1
H H23C 0.4151 0.9404 -0.0116 0.053 Uiso calc PR 0.557(12) A 1
C C24 0.3652(4) 0.6113(6) 0.0381(2) 0.0345(16) Uiso d P 0.557(12) A 1
H H24A 0.306 0.6281 0.0359 0.052 Uiso calc PR 0.557(12) A 1
H H24B 0.3798 0.558 0.069 0.052 Uiso calc PR 0.557(12) A 1
H H24C 0.3813 0.5535 0.0091 0.052 Uiso calc PR 0.557(12) A 1
C C22A 0.5059(4) 0.7874(10) 0.0386(3) 0.0291(18) Uiso d P 0.443(12) A 2
H H22D 0.5302 0.7622 0.0717 0.044 Uiso calc PR 0.443(12) A 2
H H22E 0.5165 0.8909 0.0314 0.044 Uiso calc PR 0.443(12) A 2
H H22F 0.5302 0.7262 0.0129 0.044 Uiso calc PR 0.443(12) A 2
C C23A 0.3726(5) 0.7941(11) -0.0107(3) 0.0321(19) Uiso d P 0.443(12) A 2
H H23D 0.3849 0.8958 -0.0195 0.048 Uiso calc PR 0.443(12) A 2
H H23E 0.3131 0.7814 -0.0095 0.048 Uiso calc PR 0.443(12) A 2
H H23F 0.3942 0.7282 -0.0359 0.048 Uiso calc PR 0.443(12) A 2
C C24A 0.3960(5) 0.6023(8) 0.0563(3) 0.040(2) Uiso d P 0.443(12) A 2
H H24D 0.4231 0.5883 0.0894 0.06 Uiso calc PR 0.443(12) A 2
H H24E 0.4187 0.5332 0.0323 0.06 Uiso calc PR 0.443(12) A 2
H H24F 0.3371 0.5848 0.0585 0.06 Uiso calc PR 0.443(12) A 2
C C25 0.46391(14) 0.9188(3) 0.22131(9) 0.0228(5) Uani d . 1 . .
H H25 0.4551 0.8611 0.1919 0.027 Uiso calc R 1 . .
C C26 0.52586(15) 1.0311(3) 0.28461(10) 0.0248(5) Uani d . 1 . .
H H26 0.5669 1.0668 0.3077 0.03 Uiso calc R 1 . .
C C27 0.44361(14) 1.0570(2) 0.28528(9) 0.0205(5) Uani d . 1 . .
C C28 0.39708(14) 1.1424(3) 0.32243(9) 0.0238(5) Uani d . 1 . .
H H28A 0.3589 1.0757 0.3391 0.029 Uiso calc R 1 . .
H H28B 0.4361 1.1814 0.3485 0.029 Uiso calc R 1 . .
Cd Cd1 0.273167(9) 0.943674(18) 0.220582(6) 0.01814(8) Uani d . 1 . .
N N1 0.40537(11) 0.9853(2) 0.24532(7) 0.0199(4) Uani d . 1 . .
N N2 0.53725(13) 0.9431(2) 0.24375(9) 0.0258(5) Uani d . 1 . .
H H2 0.5844 0.9089 0.234 0.031 Uiso calc R 1 . .
O O1 0.23479(9) 0.84275(17) 0.30576(6) 0.0207(3) Uani d . 1 . .
O O2 0.08452(10) 0.93091(17) 0.33613(6) 0.0220(4) Uani d . 1 . .
O O3 0.21789(10) 1.05130(16) 0.37210(6) 0.0199(4) Uani d . 1 . .
O O4 0.30355(10) 1.03704(17) 0.13302(6) 0.0214(4) Uani d . 1 A .
O O5 0.22966(9) 0.87083(18) 0.05928(6) 0.0214(4) Uani d . 1 A .
O O6 0.38600(9) 0.85444(18) 0.07826(6) 0.0235(4) Uani d . 1 A .
O O7 0.35133(11) 1.26197(18) 0.30055(7) 0.0249(4) Uani d . 1 . .
S S1 0.18152(3) 1.12091(6) 0.25939(2) 0.01828(13) Uani d . 1 . .
S S2 0.27794(4) 0.73133(6) 0.16373(2) 0.02216(14) Uani d . 1 A .
Si Si1 0.17558(4) 0.97987(7) 0.32161(2) 0.01673(14) Uani d . 1 . .
Si Si2 0.29845(4) 0.87600(7) 0.10490(2) 0.01808(14) Uani d . 1 . .
H H7D 0.3073(18) 1.230(3) 0.2908(11) 0.032(8) 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'
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'
H H 0 0 '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
_geom_angle_publ_flag
O1 C1 C4 106.44(19) ?
O1 C1 C3 106.70(19) ?
C4 C1 C3 110.8(2) ?
O1 C1 C2 111.21(19) ?
C4 C1 C2 110.8(2) ?
C3 C1 C2 110.7(2) ?
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 106.7(2) ?
O2 C5 C6 112.2(2) ?
C8 C5 C6 110.6(3) ?
O2 C5 C7 106.1(2) ?
C8 C5 C7 110.8(3) ?
C6 C5 C7 110.3(3) ?
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 105.42(19) ?
O3 C9 C11 111.74(19) ?
C12 C9 C11 110.4(2) ?
O3 C9 C10 107.7(2) ?
C12 C9 C10 110.8(2) ?
C11 C9 C10 110.7(2) ?
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 C14 105.52(19) ?
O4 C13 C15 108.2(2) ?
C14 C13 C15 111.2(2) ?
O4 C13 C16 109.86(19) ?
C14 C13 C16 111.1(2) ?
C15 C13 C16 110.8(2) ?
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 C20 110.6(2) ?
O5 C17 C19 109.0(2) ?
C20 C17 C19 110.8(2) ?
O5 C17 C18 105.0(2) ?
C20 C17 C18 110.5(2) ?
C19 C17 C18 110.8(2) ?
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 C23A 114.6(4) ?
O6 C21 C22 110.5(3) ?
C23A C21 C22 118.4(4) ?
O6 C21 C24A 106.2(3) ?
C23A C21 C24A 114.5(5) ?
C22 C21 C24A 89.6(4) ?
O6 C21 C24 112.5(3) ?
C23A C21 C24 90.0(4) ?
C22 C21 C24 109.2(4) ?
O6 C21 C22A 101.7(3) ?
C23A C21 C22A 110.8(4) ?
C24A C21 C22A 108.0(4) ?
C24 C21 C22A 127.6(4) ?
O6 C21 C23 105.3(3) ?
C22 C21 C23 110.0(4) ?
C24A C21 C23 133.7(4) ?
C24 C21 C23 109.4(4) ?
C22A C21 C23 97.7(4) ?
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 ?
C21 C22A H22D 109.5 ?
C21 C22A H22E 109.5 ?
H22D C22A H22E 109.5 ?
C21 C22A H22F 109.5 ?
H22D C22A H22F 109.5 ?
H22E C22A H22F 109.5 ?
C21 C23A H23D 109.5 ?
C21 C23A H23E 109.5 ?
H23D C23A H23E 109.5 ?
C21 C23A H23F 109.5 ?
H23D C23A H23F 109.5 ?
H23E C23A H23F 109.5 ?
C21 C24A H24D 109.5 ?
C21 C24A H24E 109.5 ?
H24D C24A H24E 109.5 ?
C21 C24A H24F 109.5 ?
H24D C24A H24F 109.5 ?
H24E C24A H24F 109.5 ?
N1 C25 N2 111.1(2) ?
N1 C25 H25 124.4 ?
N2 C25 H25 124.4 ?
C27 C26 N2 106.0(2) ?
C27 C26 H26 127 ?
N2 C26 H26 127 ?
C26 C27 N1 108.9(2) ?
C26 C27 C28 128.8(2) ?
N1 C27 C28 122.3(2) ?
O7 C28 C27 113.51(19) ?
O7 C28 H28A 108.9 ?
C27 C28 H28A 108.9 ?
O7 C28 H28B 108.9 ?
C27 C28 H28B 108.9 ?
H28A C28 H28B 107.7 ?
N1 Cd1 S1 110.88(5) y
N1 Cd1 S2 104.96(5) ?
S1 Cd1 S2 144.16(2) y
N1 Cd1 O1 93.81(6) ?
S1 Cd1 O1 71.84(4) y
S2 Cd1 O1 106.15(4) ?
N1 Cd1 O4 89.58(6) ?
S1 Cd1 O4 107.97(4) ?
S2 Cd1 O4 71.83(4) ?
O1 Cd1 O4 176.43(5) y
C25 N1 C27 106.15(19) ?
C25 N1 Cd1 118.84(16) ?
C27 N1 Cd1 134.62(16) ?
C25 N2 C26 107.8(2) ?
C25 N2 H2 126.1 ?
C26 N2 H2 126.1 ?
C1 O1 Si1 133.23(14) ?
C1 O1 Cd1 129.74(13) ?
Si1 O1 Cd1 96.97(7) ?
C5 O2 Si1 136.55(15) ?
C9 O3 Si1 131.46(15) ?
C13 O4 Si2 131.67(15) ?
C13 O4 Cd1 131.47(13) ?
Si2 O4 Cd1 96.30(7) ?
C17 O5 Si2 134.18(14) ?
C21 O6 Si2 131.80(15) ?
C28 O7 H7D 108(2) ?
Si1 S1 Cd1 88.67(3) ?
Si2 S2 Cd1 88.52(3) ?
O2 Si1 O3 106.16(9) ?
O2 Si1 O1 114.02(9) ?
O3 Si1 O1 106.40(9) ?
O2 Si1 S1 115.45(7) ?
O3 Si1 S1 112.07(7) ?
O1 Si1 S1 102.53(6) ?
O5 Si2 O6 105.25(8) ?
O5 Si2 O4 112.77(9) ?
O6 Si2 O4 105.98(9) ?
O5 Si2 S2 114.67(7) ?
O6 Si2 S2 114.80(7) ?
O4 Si2 S2 103.24(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 1.466(3) ?
C1 C4 1.517(4) ?
C1 C3 1.521(4) ?
C1 C2 1.522(3) ?
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 1.455(3) ?
C5 C8 1.499(4) ?
C5 C6 1.505(4) ?
C5 C7 1.513(4) ?
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 1.452(3) ?
C9 C12 1.520(3) ?
C9 C11 1.521(4) ?
C9 C10 1.523(4) ?
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 1.472(3) ?
C13 C14 1.507(4) ?
C13 C15 1.523(4) ?
C13 C16 1.525(3) ?
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 1.450(3) ?
C17 C20 1.514(4) ?
C17 C19 1.514(4) ?
C17 C18 1.524(4) ?
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 1.439(3) ?
C21 C23A 1.454(7) ?
C21 C22 1.473(6) ?
C21 C24A 1.539(8) ?
C21 C24 1.545(6) ?
C21 C22A 1.580(7) ?
C21 C23 1.581(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 ?
C22A H22D 0.98 ?
C22A H22E 0.98 ?
C22A H22F 0.98 ?
C23A H23D 0.98 ?
C23A H23E 0.98 ?
C23A H23F 0.98 ?
C24A H24D 0.98 ?
C24A H24E 0.98 ?
C24A H24F 0.98 ?
C25 N1 1.319(3) ?
C25 N2 1.336(3) ?
C25 H25 0.95 ?
C26 C27 1.365(3) ?
C26 N2 1.372(3) ?
C26 H26 0.95 ?
C27 N1 1.378(3) ?
C27 C28 1.492(3) ?
C28 O7 1.433(3) ?
C28 H28A 0.99 ?
C28 H28B 0.99 ?
Cd1 N1 2.2653(19) y
Cd1 S1 2.4599(6) y
Cd1 S2 2.4633(6) y
Cd1 O1 2.5511(16) y
Cd1 O4 2.5516(16) y
N2 H2 0.88 ?
O1 Si1 1.6471(16) ?
O2 Si1 1.6147(17) ?
O3 Si1 1.6250(17) ?
O4 Si2 1.6505(17) ?
O5 Si2 1.6236(16) ?
O6 Si2 1.6335(17) ?
O7 H7D 0.81(3) ?
S1 Si1 2.1047(8) y
S2 Si2 2.0872(8) y
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
N2 H2 O7 2_645 0.88 1.96 2.759(3) 151
O7 H7D S1 . 0.81(3) 2.41(3) 3.2119(19) 176(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
N2 C26 C27 N1 0.1(3)
N2 C26 C27 C28 178.1(2)
C26 C27 C28 O7 121.6(3)
N1 C27 C28 O7 -60.7(3)
N2 C25 N1 C27 0.3(3)
N2 C25 N1 Cd1 -173.57(15)
C26 C27 N1 C25 -0.3(3)
C28 C27 N1 C25 -178.4(2)
C26 C27 N1 Cd1 172.21(17)
C28 C27 N1 Cd1 -5.9(3)
S1 Cd1 N1 C25 -167.65(16)
S2 Cd1 N1 C25 12.51(19)
O1 Cd1 N1 C25 120.35(18)
O4 Cd1 N1 C25 -58.54(18)
S1 Cd1 N1 C27 20.6(2)
S2 Cd1 N1 C27 -159.2(2)
O1 Cd1 N1 C27 -51.4(2)
O4 Cd1 N1 C27 129.7(2)
N1 C25 N2 C26 -0.3(3)
C27 C26 N2 C25 0.1(3)
C4 C1 O1 Si1 124.2(2)
C3 C1 O1 Si1 -117.5(2)
C2 C1 O1 Si1 3.4(3)
C4 C1 O1 Cd1 -59.4(2)
C3 C1 O1 Cd1 59.0(3)
C2 C1 O1 Cd1 179.85(14)
N1 Cd1 O1 C1 -66.57(18)
S1 Cd1 O1 C1 -177.30(18)
S2 Cd1 O1 C1 40.21(17)
N1 Cd1 O1 Si1 110.85(8)
S1 Cd1 O1 Si1 0.12(5)
S2 Cd1 O1 Si1 -142.37(6)
C8 C5 O2 Si1 -121.4(3)
C6 C5 O2 Si1 -0.2(4)
C7 C5 O2 Si1 120.3(3)
C12 C9 O3 Si1 -146.96(18)
C11 C9 O3 Si1 -27.0(3)
C10 C9 O3 Si1 94.7(2)
C14 C13 O4 Si2 156.53(19)
C15 C13 O4 Si2 -84.3(3)
C16 C13 O4 Si2 36.7(3)
C14 C13 O4 Cd1 -34.2(3)
C15 C13 O4 Cd1 85.0(2)
C16 C13 O4 Cd1 -153.95(17)
N1 Cd1 O4 C13 -63.63(19)
S1 Cd1 O4 C13 48.22(19)
S2 Cd1 O4 C13 -169.54(19)
N1 Cd1 O4 Si2 108.35(8)
S1 Cd1 O4 Si2 -139.79(6)
S2 Cd1 O4 Si2 2.44(6)
C20 C17 O5 Si2 41.1(3)
C19 C17 O5 Si2 -80.9(3)
C18 C17 O5 Si2 160.4(2)
C23A C21 O6 Si2 67.3(5)
C22 C21 O6 Si2 -155.9(4)
C24A C21 O6 Si2 -60.2(4)
C24 C21 O6 Si2 -33.6(4)
C22A C21 O6 Si2 -173.1(4)
C23 C21 O6 Si2 85.4(4)
N1 Cd1 S1 Si1 -87.21(6)
S2 Cd1 S1 Si1 92.52(4)
O1 Cd1 S1 Si1 -0.09(4)
O4 Cd1 S1 Si1 176.16(4)
N1 Cd1 S2 Si2 -86.42(6)
S1 Cd1 S2 Si2 93.83(4)
O1 Cd1 S2 Si2 175.01(4)
O4 Cd1 S2 Si2 -1.92(4)
C5 O2 Si1 O3 175.4(2)
C5 O2 Si1 O1 -67.8(2)
C5 O2 Si1 S1 50.6(2)
C9 O3 Si1 O2 -47.8(2)
C9 O3 Si1 O1 -169.64(18)
C9 O3 Si1 S1 79.05(19)
C1 O1 Si1 O2 -57.3(2)
Cd1 O1 Si1 O2 125.37(8)
C1 O1 Si1 O3 59.3(2)
Cd1 O1 Si1 O3 -117.96(8)
C1 O1 Si1 S1 177.14(18)
Cd1 O1 Si1 S1 -0.14(6)
Cd1 S1 Si1 O2 -124.43(7)
Cd1 S1 Si1 O3 113.86(7)
Cd1 S1 Si1 O1 0.14(6)
C17 O5 Si2 O6 167.1(2)
C17 O5 Si2 O4 -77.9(2)
C17 O5 Si2 S2 39.9(2)
C21 O6 Si2 O5 -40.8(2)
C21 O6 Si2 O4 -160.5(2)
C21 O6 Si2 S2 86.2(2)
C13 O4 Si2 O5 -66.5(2)
Cd1 O4 Si2 O5 121.51(8)
C13 O4 Si2 O6 48.1(2)
Cd1 O4 Si2 O6 -123.85(8)
C13 O4 Si2 S2 169.15(19)
Cd1 O4 Si2 S2 -2.81(7)
Cd1 S2 Si2 O5 -120.17(7)
Cd1 S2 Si2 O6 117.74(7)
Cd1 S2 Si2 O4 2.90(7)
