#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004354.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_7004354
loop_
_publ_author_name
'Kropidłowska, Anna'
'Chojnacki, Jarosław'
'Fahmi, Amir'
'Becker, Barbara'
_publ_section_title
;
 In search of molecular precursors for cadmium sulfide---new complexes
 with a sulfur-rich kernel: cadmium(ii) tri-tert-butoxysilanethiolates
 with additional diethyldithiocarbamato ligand
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6825
_journal_page_last               6831
_journal_paper_doi               10.1039/b806248j
_journal_year                    2008
_chemical_formula_moiety         'C29 H64 Cd N O6 S4 Si2 1-, C16 H36 N 1+'
_chemical_formula_sum            'C45 H100 Cd N2 O6 S4 Si2'
_chemical_formula_weight         1062.09
_chemical_name_systematic
;
?
;
_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_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-11-07T16:01:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.641(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.8773(9)
_cell_length_b                   21.9626(9)
_cell_length_c                   25.4375(10)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     12026.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '4-axis, κ-geometry diffractometer'
_diffrn_measurement_device_type  'KM4CCD, Oxford Diffraction'
_diffrn_measurement_method       'ω scans, 0.75°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            102895
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.81
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1160
_refine_ls_number_reflns         31918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0571P)²+23.4604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                26111
_reflns_number_total             31918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806248j.txt
_cod_data_source_block           comp3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7004354
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.057703(11) 0.624196(10) 0.757561(10) 0.01961(6) Uani 1 1 d . . .
S1 S 0.11141(4) 0.69448(3) 0.71781(3) 0.01921(15) Uani 1 1 d . . .
S2 S 0.09518(4) 0.51794(3) 0.79120(3) 0.02247(16) Uani 1 1 d . . .
S3 S 0.01857(4) 0.68213(4) 0.82623(4) 0.02344(16) Uani 1 1 d . . .
S4 S -0.06531(4) 0.62181(4) 0.71508(3) 0.02024(15) Uani 1 1 d . . .
Si1 Si 0.07022(4) 0.66955(4) 0.63015(4) 0.01591(16) Uani 1 1 d . . .
Si2 Si 0.17037(4) 0.54538(4) 0.86749(4) 0.02107(18) Uani 1 1 d . . .
N1 N -0.10373(12) 0.67506(13) 0.78854(12) 0.0214(5) Uani 1 1 d . . .
O1 O 0.03804(10) 0.72649(10) 0.58597(10) 0.0205(4) Uani 1 1 d . . .
O2 O 0.11873(10) 0.64114(10) 0.60664(10) 0.0201(4) Uani 1 1 d . . .
O3 O 0.01442(10) 0.62140(9) 0.62036(9) 0.0181(4) Uani 1 1 d . . .
O4 O 0.16984(10) 0.61999(10) 0.86622(10) 0.0234(5) Uani 1 1 d . . .
O5 O 0.23842(12) 0.52551(11) 0.87216(14) 0.0370(6) Uani 1 1 d . . .
O6 O 0.17144(13) 0.51842(12) 0.92776(11) 0.0325(6) Uani 1 1 d . A .
C1 C 0.06193(16) 0.77380(14) 0.56203(14) 0.0240(7) Uani 1 1 d . . .
C2 C 0.0576(2) 0.75200(17) 0.50316(17) 0.0344(8) Uani 1 1 d . . .
H2A H 0.0831 0.7154 0.509 0.041 Uiso 1 1 calc R . .
H2B H 0.0726 0.7841 0.4858 0.041 Uiso 1 1 calc R . .
H2C H 0.0142 0.7425 0.4771 0.041 Uiso 1 1 calc R . .
C3 C 0.12904(17) 0.79021(17) 0.60349(17) 0.0333(8) Uani 1 1 d . . .
H3A H 0.1312 0.8019 0.6415 0.04 Uiso 1 1 calc R . .
H3B H 0.1429 0.8243 0.5872 0.04 Uiso 1 1 calc R . .
H3C H 0.1559 0.7549 0.6082 0.04 Uiso 1 1 calc R . .
C4 C 0.01976(19) 0.82861(16) 0.55425(17) 0.0322(8) Uani 1 1 d . . .
H4A H -0.0236 0.8168 0.5306 0.039 Uiso 1 1 calc R . .
H4B H 0.0311 0.8614 0.5346 0.039 Uiso 1 1 calc R . .
H4C H 0.0246 0.8428 0.5925 0.039 Uiso 1 1 calc R . .
C5 C 0.16397(15) 0.59275(14) 0.62793(14) 0.0207(6) Uani 1 1 d . . .
C6 C 0.17348(16) 0.57305(16) 0.57463(16) 0.0266(7) Uani 1 1 d . . .
H6A H 0.1344 0.5571 0.5447 0.032 Uiso 1 1 calc R . .
H6B H 0.2054 0.5413 0.586 0.032 Uiso 1 1 calc R . .
H6C H 0.1868 0.6081 0.5591 0.032 Uiso 1 1 calc R . .
C7 C 0.22390(16) 0.61843(17) 0.67560(16) 0.0283(7) Uani 1 1 d . . .
H7A H 0.2379 0.6531 0.6601 0.034 Uiso 1 1 calc R . .
H7B H 0.256 0.5868 0.6886 0.034 Uiso 1 1 calc R . .
H7C H 0.2162 0.6319 0.7086 0.034 Uiso 1 1 calc R . .
C8 C 0.14042(18) 0.53969(15) 0.65156(16) 0.0287(7) Uani 1 1 d . . .
H8A H 0.134 0.5534 0.6852 0.034 Uiso 1 1 calc R . .
H8B H 0.1711 0.5067 0.6636 0.034 Uiso 1 1 calc R . .
H8C H 0.101 0.5249 0.6211 0.034 Uiso 1 1 calc R . .
C9 C -0.03825(15) 0.60253(14) 0.56727(13) 0.0210(6) Uani 1 1 d . . .
C10 C -0.05971(17) 0.54244(16) 0.58237(16) 0.0283(7) Uani 1 1 d . . .
H10A H -0.0268 0.5119 0.5919 0.034 Uiso 1 1 calc R . .
H10B H -0.0972 0.5284 0.5489 0.034 Uiso 1 1 calc R . .
H10C H -0.0689 0.5483 0.616 0.034 Uiso 1 1 calc R . .
C11 C -0.02027(18) 0.59299(16) 0.51712(14) 0.0281(7) Uani 1 1 d . . .
H11A H -0.0058 0.6316 0.5081 0.034 Uiso 1 1 calc R . .
H11B H -0.0565 0.5786 0.4827 0.034 Uiso 1 1 calc R . .
H11C H 0.013 0.5627 0.5285 0.034 Uiso 1 1 calc R . .
C12 C -0.08919(16) 0.65001(16) 0.55209(16) 0.0292(7) Uani 1 1 d . . .
H12A H -0.1019 0.6528 0.5838 0.035 Uiso 1 1 calc R . .
H12B H -0.1249 0.6382 0.516 0.035 Uiso 1 1 calc R . .
H12C H -0.0736 0.6896 0.5466 0.035 Uiso 1 1 calc R . .
C13 C 0.21717(15) 0.66426(15) 0.89734(15) 0.0248(7) Uani 1 1 d . . .
C14 C 0.26212(19) 0.66860(19) 0.8698(2) 0.0414(10) Uani 1 1 d . . .
H14A H 0.2844 0.63 0.875 0.05 Uiso 1 1 calc R . .
H14B H 0.2919 0.7015 0.8884 0.05 Uiso 1 1 calc R . .
H14C H 0.239 0.6772 0.828 0.05 Uiso 1 1 calc R . .
C15 C 0.2507(2) 0.64776(18) 0.96199(18) 0.0401(10) Uani 1 1 d . . .
H15A H 0.2205 0.645 0.9784 0.048 Uiso 1 1 calc R . .
H15B H 0.2815 0.6792 0.9827 0.048 Uiso 1 1 calc R . .
H15C H 0.2717 0.6085 0.9663 0.048 Uiso 1 1 calc R . .
C16 C 0.18230(18) 0.72449(16) 0.89008(19) 0.0359(9) Uani 1 1 d . . .
H16A H 0.1588 0.7336 0.8485 0.043 Uiso 1 1 calc R . .
H16B H 0.2121 0.7573 0.9089 0.043 Uiso 1 1 calc R . .
H16C H 0.1536 0.7212 0.9082 0.043 Uiso 1 1 calc R . .
C17 C 0.26853(17) 0.46851(16) 0.87531(18) 0.0310(8) Uani 1 1 d . . .
C18 C 0.3298(2) 0.4722(2) 0.9278(2) 0.0575(14) Uani 1 1 d . . .
H18A H 0.3524 0.5083 0.9249 0.069 Uiso 1 1 calc R . .
H18B H 0.3542 0.4356 0.9299 0.069 Uiso 1 1 calc R . .
H18C H 0.323 0.475 0.963 0.069 Uiso 1 1 calc R . .
C19 C 0.2304(2) 0.41454(19) 0.8784(3) 0.0541(13) Uani 1 1 d . . .
H19A H 0.2216 0.4188 0.9124 0.065 Uiso 1 1 calc R . .
H19B H 0.2538 0.3769 0.8818 0.065 Uiso 1 1 calc R . .
H19C H 0.1913 0.413 0.8428 0.065 Uiso 1 1 calc R . .
C20 C 0.2776(4) 0.4639(3) 0.8199(3) 0.0723(18) Uani 1 1 d . . .
H20A H 0.2375 0.469 0.7859 0.087 Uiso 1 1 calc R . .
H20B H 0.295 0.4239 0.8182 0.087 Uiso 1 1 calc R . .
H20C H 0.3063 0.4959 0.8198 0.087 Uiso 1 1 calc R . .
C21 C 0.12766(18) 0.51317(17) 0.95285(15) 0.0306(8) Uani 1 1 d . . .
C22 C 0.0867(3) 0.5672(3) 0.9371(3) 0.0436(17) Uani 0.685(7) 1 d P A 1
H22A H 0.1121 0.6041 0.9501 0.052 Uiso 0.685(7) 1 calc PR A 1
H22B H 0.0587 0.5647 0.956 0.052 Uiso 0.685(7) 1 calc PR A 1
H22C H 0.0622 0.5686 0.8946 0.052 Uiso 0.685(7) 1 calc PR A 1
C23 C 0.1698(4) 0.5077(4) 1.0177(3) 0.058(2) Uani 0.685(7) 1 d P A 1
H23A H 0.1984 0.4733 1.0243 0.069 Uiso 0.685(7) 1 calc PR A 1
H23B H 0.1446 0.5008 1.0389 0.069 Uiso 0.685(7) 1 calc PR A 1
H23C H 0.1938 0.5453 1.0316 0.069 Uiso 0.685(7) 1 calc PR A 1
C24 C 0.0937(4) 0.4540(3) 0.9287(3) 0.0467(18) Uani 0.685(7) 1 d P A 1
H24A H 0.0725 0.4563 0.8861 0.056 Uiso 0.685(7) 1 calc PR A 1
H24B H 0.063 0.4471 0.9441 0.056 Uiso 0.685(7) 1 calc PR A 1
H24C H 0.1235 0.4203 0.9404 0.056 Uiso 0.685(7) 1 calc PR A 1
C22A C 0.1254(9) 0.5738(6) 0.9851(8) 0.055(5) Uani 0.315(7) 1 d P A 2
H22D H 0.1657 0.5805 1.0185 0.066 Uiso 0.315(7) 1 calc PR A 2
H22E H 0.0929 0.5705 0.9989 0.066 Uiso 0.315(7) 1 calc PR A 2
H22F H 0.116 0.6082 0.9581 0.066 Uiso 0.315(7) 1 calc PR A 2
C23A C 0.1443(7) 0.4611(7) 0.9971(6) 0.045(4) Uani 0.315(7) 1 d P A 2
H23D H 0.1412 0.4222 0.9772 0.054 Uiso 0.315(7) 1 calc PR A 2
H23E H 0.1155 0.4612 1.0152 0.054 Uiso 0.315(7) 1 calc PR A 2
H23F H 0.1868 0.4666 1.0272 0.054 Uiso 0.315(7) 1 calc PR A 2
C24A C 0.0571(7) 0.5028(7) 0.9065(6) 0.045(4) Uani 0.315(7) 1 d P A 2
H24D H 0.0429 0.538 0.8803 0.054 Uiso 0.315(7) 1 calc PR A 2
H24E H 0.0309 0.4981 0.9271 0.054 Uiso 0.315(7) 1 calc PR A 2
H24F H 0.0544 0.466 0.8837 0.054 Uiso 0.315(7) 1 calc PR A 2
C25 C -0.05518(14) 0.66062(14) 0.77753(14) 0.0204(6) Uani 1 1 d . . .
C26 C -0.09610(16) 0.70314(17) 0.84376(16) 0.0291(8) Uani 1 1 d . . .
H26A H -0.1337 0.7271 0.8371 0.035 Uiso 1 1 calc R . .
H26B H -0.0603 0.7314 0.8575 0.035 Uiso 1 1 calc R . .
C27 C -0.08570(18) 0.6557(2) 0.89027(17) 0.0368(9) Uani 1 1 d . . .
H27A H -0.1201 0.6265 0.876 0.044 Uiso 1 1 calc R . .
H27B H -0.0837 0.6757 0.9255 0.044 Uiso 1 1 calc R . .
H27C H -0.0465 0.6343 0.8994 0.044 Uiso 1 1 calc R . .
C28 C -0.16836(15) 0.65975(17) 0.74845(17) 0.0292(7) Uani 1 1 d . . .
H28A H -0.1906 0.646 0.7713 0.035 Uiso 1 1 calc R . .
H28B H -0.1684 0.6258 0.7228 0.035 Uiso 1 1 calc R . .
C29 C -0.20223(18) 0.7137(2) 0.71122(19) 0.0411(10) Uani 1 1 d . . .
H29A H -0.2025 0.7474 0.7364 0.049 Uiso 1 1 calc R . .
H29B H -0.2451 0.7021 0.6855 0.049 Uiso 1 1 calc R . .
H29C H -0.181 0.7267 0.6876 0.049 Uiso 1 1 calc R . .
Cd2 Cd 0.486085(10) 0.362906(10) 0.704891(9) 0.01803(6) Uani 1 1 d . . .
Si3 Si 0.60114(4) 0.42132(4) 0.66535(4) 0.01695(16) Uani 1 1 d . . .
Si4 Si 0.34358(4) 0.30109(4) 0.60911(4) 0.01570(16) Uani 1 1 d . . .
S5 S 0.51274(4) 0.44719(3) 0.65404(3) 0.01820(14) Uani 1 1 d . . .
S6 S 0.43600(4) 0.27439(3) 0.63930(3) 0.01824(14) Uani 1 1 d . . .
S7 S 0.45109(3) 0.40437(4) 0.78378(3) 0.01916(15) Uani 1 1 d . . .
S8 S 0.56465(4) 0.33088(3) 0.81254(3) 0.01922(15) Uani 1 1 d . . .
N2 N 0.53013(12) 0.37406(12) 0.89201(11) 0.0195(5) Uani 1 1 d . . .
O7 O 0.65454(10) 0.47272(10) 0.69962(9) 0.0195(4) Uani 1 1 d . . .
O8 O 0.62232(10) 0.36065(10) 0.70667(10) 0.0209(4) Uani 1 1 d . . .
O9 O 0.60735(11) 0.41065(10) 0.60407(10) 0.0211(4) Uani 1 1 d . . .
O10 O 0.34392(10) 0.36472(9) 0.64303(10) 0.0212(5) Uani 1 1 d . . .
O11 O 0.30670(10) 0.30838(10) 0.53819(9) 0.0202(4) Uani 1 1 d . . .
O12 O 0.30068(10) 0.25298(10) 0.62451(10) 0.0211(4) Uani 1 1 d . . .
C30 C 0.67154(15) 0.52763(14) 0.67966(14) 0.0191(6) Uani 1 1 d . . .
C31 C 0.72639(17) 0.51327(16) 0.66630(17) 0.0284(7) Uani 1 1 d . . .
H31A H 0.7608 0.4975 0.7015 0.034 Uiso 1 1 calc R . .
H31B H 0.7396 0.5505 0.6536 0.034 Uiso 1 1 calc R . .
H31C H 0.714 0.4827 0.6353 0.034 Uiso 1 1 calc R . .
C32 C 0.61764(16) 0.55355(14) 0.62571(14) 0.0232(6) Uani 1 1 d . . .
H32A H 0.6075 0.5256 0.5928 0.028 Uiso 1 1 calc R . .
H32B H 0.6296 0.5932 0.616 0.028 Uiso 1 1 calc R . .
H32C H 0.5812 0.5585 0.6337 0.028 Uiso 1 1 calc R . .
C33 C 0.69001(16) 0.57197(15) 0.73042(15) 0.0252(7) Uani 1 1 d . . .
H33A H 0.6544 0.5791 0.7392 0.03 Uiso 1 1 calc R . .
H33B H 0.7031 0.6106 0.72 0.03 Uiso 1 1 calc R . .
H33C H 0.7244 0.5547 0.7648 0.03 Uiso 1 1 calc R . .
C34 C 0.68327(16) 0.33459(15) 0.73987(17) 0.0271(7) Uani 1 1 d . . .
C35 C 0.72344(18) 0.33823(17) 0.7063(2) 0.0359(9) Uani 1 1 d . . .
H35A H 0.7008 0.3202 0.6675 0.043 Uiso 1 1 calc R . .
H35B H 0.7623 0.3158 0.7277 0.043 Uiso 1 1 calc R . .
H35C H 0.7329 0.3809 0.7023 0.043 Uiso 1 1 calc R . .
C36 C 0.71356(18) 0.36705(19) 0.79813(17) 0.0349(8) Uani 1 1 d . . .
H36A H 0.719 0.4102 0.7917 0.042 Uiso 1 1 calc R . .
H36B H 0.7542 0.3487 0.8218 0.042 Uiso 1 1 calc R . .
H36C H 0.6871 0.3633 0.8185 0.042 Uiso 1 1 calc R . .
C37 C 0.6707(2) 0.26807(17) 0.7483(2) 0.0437(11) Uani 1 1 d . . .
H37A H 0.6464 0.2658 0.7709 0.052 Uiso 1 1 calc R . .
H37B H 0.7103 0.2467 0.7692 0.052 Uiso 1 1 calc R . .
H37C H 0.6474 0.2489 0.7101 0.052 Uiso 1 1 calc R . .
C38 C 0.57041(17) 0.37572(15) 0.55264(15) 0.0244(7) Uani 1 1 d . . .
C39 C 0.6133(2) 0.36376(17) 0.52333(18) 0.0351(9) Uani 1 1 d . . .
H39A H 0.6288 0.4026 0.5158 0.042 Uiso 1 1 calc R . .
H39B H 0.5902 0.3424 0.4864 0.042 Uiso 1 1 calc R . .
H39C H 0.6485 0.3387 0.549 0.042 Uiso 1 1 calc R . .
C40 C 0.51564(19) 0.41360(19) 0.51228(17) 0.0366(9) Uani 1 1 d . . .
H40A H 0.4906 0.4254 0.5326 0.044 Uiso 1 1 calc R . .
H40B H 0.4901 0.3897 0.4776 0.044 Uiso 1 1 calc R . .
H40C H 0.5308 0.4502 0.5005 0.044 Uiso 1 1 calc R . .
C41 C 0.54900(19) 0.31594(16) 0.56878(17) 0.0313(8) Uani 1 1 d . . .
H41A H 0.5852 0.2935 0.5966 0.038 Uiso 1 1 calc R . .
H41B H 0.5274 0.2913 0.5336 0.038 Uiso 1 1 calc R . .
H41C H 0.5207 0.3247 0.5865 0.038 Uiso 1 1 calc R . .
C42 C 0.29436(16) 0.39631(17) 0.64965(16) 0.0306(8) Uani 1 1 d . . .
C43 C 0.23405(18) 0.39530(19) 0.59256(18) 0.0413(10) Uani 1 1 d . . .
H43A H 0.242 0.4127 0.561 0.05 Uiso 1 1 calc R . .
H43B H 0.2021 0.4194 0.5975 0.05 Uiso 1 1 calc R . .
H43C H 0.2197 0.3532 0.5829 0.05 Uiso 1 1 calc R . .
C44 C 0.28432(18) 0.3668(2) 0.69898(18) 0.0426(10) Uani 1 1 d . . .
H44A H 0.2697 0.3249 0.6882 0.051 Uiso 1 1 calc R . .
H44B H 0.2532 0.39 0.7061 0.051 Uiso 1 1 calc R . .
H44C H 0.3236 0.3664 0.7344 0.051 Uiso 1 1 calc R . .
C45 C 0.31666(19) 0.46209(18) 0.6640(2) 0.0465(12) Uani 1 1 d . . .
H45A H 0.3555 0.463 0.6999 0.056 Uiso 1 1 calc R . .
H45B H 0.285 0.4861 0.6695 0.056 Uiso 1 1 calc R . .
H45C H 0.3237 0.4793 0.6319 0.056 Uiso 1 1 calc R . .
C46 C 0.32162(17) 0.33913(16) 0.49574(14) 0.0264(7) Uani 1 1 d . . .
C47 C 0.25931(19) 0.3517(2) 0.44399(17) 0.0399(10) Uani 1 1 d . . .
H47A H 0.2359 0.3136 0.4313 0.048 Uiso 1 1 calc R . .
H47B H 0.2664 0.3688 0.4118 0.048 Uiso 1 1 calc R . .
H47C H 0.2356 0.3808 0.4556 0.048 Uiso 1 1 calc R . .
C48 C 0.3607(2) 0.2966(2) 0.47823(18) 0.0409(10) Uani 1 1 d . . .
H48A H 0.3997 0.2878 0.5123 0.049 Uiso 1 1 calc R . .
H48B H 0.3696 0.316 0.448 0.049 Uiso 1 1 calc R . .
H48C H 0.3379 0.2586 0.463 0.049 Uiso 1 1 calc R . .
C49 C 0.35569(18) 0.39834(17) 0.52026(16) 0.0319(8) Uani 1 1 d . . .
H49A H 0.3297 0.4248 0.5316 0.038 Uiso 1 1 calc R . .
H49B H 0.3647 0.4188 0.4905 0.038 Uiso 1 1 calc R . .
H49C H 0.3947 0.3897 0.5545 0.038 Uiso 1 1 calc R . .
C50 C 0.26475(15) 0.20085(15) 0.59331(14) 0.0233(6) Uani 1 1 d . . .
C51 C 0.26011(17) 0.16065(18) 0.64002(17) 0.0326(8) Uani 1 1 d . . .
H51A H 0.3018 0.1476 0.6676 0.039 Uiso 1 1 calc R . .
H51B H 0.2347 0.1248 0.6217 0.039 Uiso 1 1 calc R . .
H51C H 0.2408 0.1837 0.6609 0.039 Uiso 1 1 calc R . .
C52 C 0.2966(2) 0.16670(16) 0.56130(17) 0.0328(8) Uani 1 1 d . . .
H52A H 0.2977 0.1927 0.5305 0.039 Uiso 1 1 calc R . .
H52B H 0.2733 0.1295 0.544 0.039 Uiso 1 1 calc R . .
H52C H 0.339 0.1561 0.5889 0.039 Uiso 1 1 calc R . .
C53 C 0.20055(17) 0.22213(18) 0.55044(17) 0.0340(8) Uani 1 1 d . . .
H53A H 0.1817 0.246 0.5712 0.041 Uiso 1 1 calc R . .
H53B H 0.1744 0.1867 0.5322 0.041 Uiso 1 1 calc R . .
H53C H 0.2041 0.2474 0.5203 0.041 Uiso 1 1 calc R . .
C54 C 0.51680(14) 0.37000(12) 0.83499(13) 0.0156(5) Uani 1 1 d . . .
C55 C 0.58756(16) 0.34923(15) 0.93819(14) 0.0241(7) Uani 1 1 d . . .
H55A H 0.6011 0.3757 0.973 0.029 Uiso 1 1 calc R . .
H55B H 0.6207 0.3495 0.9246 0.029 Uiso 1 1 calc R . .
C56 C 0.57908(19) 0.28469(17) 0.95498(17) 0.0344(8) Uani 1 1 d . . .
H56A H 0.5461 0.2841 0.9681 0.041 Uiso 1 1 calc R . .
H56B H 0.618 0.2705 0.9865 0.041 Uiso 1 1 calc R . .
H56C H 0.5677 0.2579 0.9211 0.041 Uiso 1 1 calc R . .
C57 C 0.48840(18) 0.40381(18) 0.91325(15) 0.0301(8) Uani 1 1 d . . .
H57A H 0.4897 0.3812 0.9474 0.036 Uiso 1 1 calc R . .
H57B H 0.4452 0.4024 0.8823 0.036 Uiso 1 1 calc R . .
C58 C 0.5068(2) 0.46914(19) 0.93024(18) 0.0436(10) Uani 1 1 d . . .
H58A H 0.5483 0.4704 0.963 0.052 Uiso 1 1 calc R . .
H58B H 0.4768 0.4883 0.9418 0.052 Uiso 1 1 calc R . .
H58C H 0.5074 0.4912 0.897 0.052 Uiso 1 1 calc R . .
N3 N -0.05777(12) 0.39132(11) 0.71466(11) 0.0179(5) Uani 1 1 d . . .
C59 C -0.03390(16) 0.33422(14) 0.75252(14) 0.0218(6) Uani 1 1 d . . .
H59A H -0.0658 0.3208 0.7651 0.026 Uiso 1 1 calc R . .
H59B H -0.0288 0.3013 0.7283 0.026 Uiso 1 1 calc R . .
C60 C 0.02697(17) 0.34237(15) 0.80609(15) 0.0266(7) Uani 1 1 d . . .
H60A H 0.0196 0.3657 0.8358 0.032 Uiso 1 1 calc R . .
H60B H 0.0558 0.3662 0.7956 0.032 Uiso 1 1 calc R . .
C61 C 0.05672(17) 0.28184(16) 0.83181(17) 0.0311(8) Uani 1 1 d . . .
H61A H 0.0279 0.2583 0.8427 0.037 Uiso 1 1 calc R . .
H61B H 0.0634 0.2583 0.8018 0.037 Uiso 1 1 calc R . .
C62 C 0.11788(18) 0.28900(18) 0.88477(18) 0.0361(9) Uani 1 1 d . . .
H62A H 0.1455 0.3149 0.8751 0.043 Uiso 1 1 calc R . .
H62B H 0.1371 0.2489 0.8973 0.043 Uiso 1 1 calc R . .
H62C H 0.1108 0.3078 0.9163 0.043 Uiso 1 1 calc R . .
C63 C -0.01324(15) 0.40995(14) 0.68939(14) 0.0206(6) Uani 1 1 d . . .
H63A H 0.0283 0.4164 0.722 0.025 Uiso 1 1 calc R . .
H63B H -0.0272 0.4495 0.6692 0.025 Uiso 1 1 calc R . .
C64 C -0.00659(16) 0.36496(16) 0.64671(15) 0.0259(7) Uani 1 1 d . . .
H64A H -0.0042 0.323 0.6618 0.031 Uiso 1 1 calc R . .
H64B H -0.0437 0.3676 0.6087 0.031 Uiso 1 1 calc R . .
C65 C 0.05148(18) 0.37839(17) 0.63800(17) 0.0309(8) Uani 1 1 d . . .
H65A H 0.0524 0.3507 0.6077 0.037 Uiso 1 1 calc R . .
H65B H 0.0489 0.4206 0.6234 0.037 Uiso 1 1 calc R . .
C66 C 0.1114(2) 0.3713(2) 0.6927(2) 0.0520(13) Uani 1 1 d . . .
H66A H 0.1149 0.4042 0.72 0.062 Uiso 1 1 calc R . .
H66B H 0.1466 0.3731 0.6827 0.062 Uiso 1 1 calc R . .
H66C H 0.1114 0.3319 0.7109 0.062 Uiso 1 1 calc R . .
C67 C -0.12118(15) 0.37591(14) 0.66646(14) 0.0206(6) Uani 1 1 d . . .
H67A H -0.1487 0.3631 0.6844 0.025 Uiso 1 1 calc R . .
H67B H -0.1167 0.3408 0.6441 0.025 Uiso 1 1 calc R . .
C68 C -0.15228(15) 0.42784(14) 0.62426(15) 0.0233(6) Uani 1 1 d . . .
H68A H -0.1237 0.4432 0.6084 0.028 Uiso 1 1 calc R . .
H68B H -0.1609 0.4617 0.6455 0.028 Uiso 1 1 calc R . .
C69 C -0.21275(16) 0.40748(16) 0.57421(15) 0.0276(7) Uani 1 1 d . . .
H69A H -0.2414 0.3922 0.59 0.033 Uiso 1 1 calc R . .
H69B H -0.2042 0.3737 0.5529 0.033 Uiso 1 1 calc R . .
C70 C -0.24365(16) 0.45995(16) 0.53206(15) 0.0275(7) Uani 1 1 d . . .
H70A H -0.2525 0.4932 0.553 0.033 Uiso 1 1 calc R . .
H70B H -0.2826 0.4457 0.5005 0.033 Uiso 1 1 calc R . .
H70C H -0.2157 0.4745 0.5157 0.033 Uiso 1 1 calc R . .
C71 C -0.06128(15) 0.44481(14) 0.75124(14) 0.0200(6) Uani 1 1 d . . .
H71A H -0.0187 0.4543 0.7807 0.024 Uiso 1 1 calc R . .
H71B H -0.0768 0.4808 0.7255 0.024 Uiso 1 1 calc R . .
C72 C -0.10233(16) 0.43515(15) 0.78257(15) 0.0245(7) Uani 1 1 d . . .
H72A H -0.145 0.4248 0.7538 0.029 Uiso 1 1 calc R . .
H72B H -0.0861 0.4007 0.8102 0.029 Uiso 1 1 calc R . .
C73 C -0.1040(2) 0.49222(18) 0.81548(19) 0.0375(9) Uani 1 1 d . . .
H73A H -0.1218 0.5261 0.7875 0.045 Uiso 1 1 calc R . .
H73B H -0.061 0.5036 0.8428 0.045 Uiso 1 1 calc R . .
C74 C -0.1423(3) 0.4831(2) 0.8495(2) 0.0486(12) Uani 1 1 d . . .
H74A H -0.1857 0.4754 0.8224 0.058 Uiso 1 1 calc R . .
H74B H -0.1399 0.5199 0.8723 0.058 Uiso 1 1 calc R . .
H74C H -0.126 0.4483 0.8759 0.058 Uiso 1 1 calc R . .
N4 N 0.51953(13) 0.12253(11) 0.75868(12) 0.0197(5) Uani 1 1 d . . .
C75 C 0.54110(16) 0.13852(15) 0.71209(14) 0.0226(6) Uani 1 1 d . . .
H75A H 0.504 0.148 0.6755 0.027 Uiso 1 1 calc R . .
H75B H 0.5665 0.176 0.7244 0.027 Uiso 1 1 calc R . .
C76 C 0.57866(18) 0.08986(17) 0.69906(17) 0.0305(8) Uani 1 1 d . . .
H76A H 0.5523 0.0535 0.6824 0.037 Uiso 1 1 calc R . .
H76B H 0.6143 0.0775 0.7357 0.037 Uiso 1 1 calc R . .
C77 C 0.6026(2) 0.1139(2) 0.6558(2) 0.0476(12) Uani 1 1 d . . .
H77A H 0.6324 0.1474 0.6746 0.057 Uiso 1 1 calc R . .
H77B H 0.6256 0.0808 0.6471 0.057 Uiso 1 1 calc R . .
C78 C 0.5522(3) 0.1371(2) 0.5987(2) 0.0599(15) Uani 1 1 d . . .
H78A H 0.5212 0.1051 0.5807 0.072 Uiso 1 1 calc R . .
H78B H 0.5707 0.1483 0.5723 0.072 Uiso 1 1 calc R . .
H78C H 0.5323 0.1729 0.6062 0.072 Uiso 1 1 calc R . .
C79 C 0.48185(16) 0.06361(14) 0.74329(15) 0.0239(7) Uani 1 1 d . . .
H79A H 0.5097 0.0298 0.7442 0.029 Uiso 1 1 calc R . .
H79B H 0.4679 0.0554 0.774 0.029 Uiso 1 1 calc R . .
C80 C 0.42539(16) 0.06262(15) 0.68463(17) 0.0282(7) Uani 1 1 d . . .
H80A H 0.4384 0.0701 0.6532 0.034 Uiso 1 1 calc R . .
H80B H 0.3963 0.0954 0.6832 0.034 Uiso 1 1 calc R . .
C81 C 0.39268(17) 0.00093(15) 0.67509(17) 0.0293(7) Uani 1 1 d . . .
H81A H 0.4231 -0.0316 0.6793 0.035 Uiso 1 1 calc R . .
H81B H 0.3785 -0.0052 0.7059 0.035 Uiso 1 1 calc R . .
C82 C 0.3382(2) -0.0055(2) 0.6170(2) 0.0481(11) Uani 1 1 d . . .
H82A H 0.3056 0.0231 0.6143 0.058 Uiso 1 1 calc R . .
H82B H 0.3223 -0.0472 0.6124 0.058 Uiso 1 1 calc R . .
H82C H 0.3512 0.0034 0.5861 0.058 Uiso 1 1 calc R . .
C83 C 0.57402(16) 0.11135(15) 0.81722(14) 0.0241(7) Uani 1 1 d . . .
H83A H 0.5964 0.0746 0.8141 0.029 Uiso 1 1 calc R . .
H83B H 0.5578 0.1026 0.8462 0.029 Uiso 1 1 calc R . .
C84 C 0.62004(16) 0.16344(15) 0.83989(15) 0.0239(7) Uani 1 1 d . . .
H84A H 0.5973 0.2016 0.8383 0.029 Uiso 1 1 calc R . .
H84B H 0.6414 0.1685 0.8144 0.029 Uiso 1 1 calc R . .
C85 C 0.66821(17) 0.15252(17) 0.90219(15) 0.0292(7) Uani 1 1 d . . .
H85A H 0.6929 0.116 0.9032 0.035 Uiso 1 1 calc R . .
H85B H 0.6468 0.1446 0.9272 0.035 Uiso 1 1 calc R . .
C86 C 0.71173(19) 0.2068(2) 0.92645(18) 0.0390(9) Uani 1 1 d . . .
H86A H 0.7349 0.2133 0.9032 0.047 Uiso 1 1 calc R . .
H86B H 0.7409 0.1987 0.967 0.047 Uiso 1 1 calc R . .
H86C H 0.6874 0.2433 0.9247 0.047 Uiso 1 1 calc R . .
C87 C 0.48059(16) 0.17622(14) 0.76110(15) 0.0224(6) Uani 1 1 d . . .
H87A H 0.5051 0.2137 0.7652 0.027 Uiso 1 1 calc R . .
H87B H 0.4436 0.1787 0.723 0.027 Uiso 1 1 calc R . .
C88 C 0.45834(16) 0.17671(15) 0.80833(15) 0.0246(7) Uani 1 1 d . . .
H88A H 0.494 0.1814 0.847 0.03 Uiso 1 1 calc R . .
H88B H 0.4371 0.1379 0.808 0.03 Uiso 1 1 calc R . .
C89 C 0.41312(18) 0.23040(16) 0.79647(18) 0.0313(8) Uani 1 1 d . . .
H89A H 0.4332 0.268 0.7915 0.038 Uiso 1 1 calc R . .
H89B H 0.3758 0.2229 0.7595 0.038 Uiso 1 1 calc R . .
C90 C 0.3933(2) 0.24004(19) 0.8451(2) 0.0407(10) Uani 1 1 d . . .
H90A H 0.373 0.2031 0.85 0.049 Uiso 1 1 calc R . .
H90B H 0.3642 0.2743 0.8352 0.049 Uiso 1 1 calc R . .
H90C H 0.4299 0.2489 0.8816 0.049 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cd1 S2 123.03(3) . . ?
S1 Cd1 S3 111.28(3) . . ?
S2 Cd1 S3 113.48(3) . . ?
S1 Cd1 S4 121.44(3) . . ?
S2 Cd1 S4 106.76(3) . . ?
S3 Cd1 S4 68.44(3) . . ?
Si1 S1 Cd1 100.64(4) . . ?
Si2 S2 Cd1 94.87(4) . . ?
C25 S3 Cd1 86.34(11) . . ?
C25 S4 Cd1 85.75(11) . . ?
O3 Si1 O1 106.31(12) . . ?
O3 Si1 O2 110.87(12) . . ?
O1 Si1 O2 103.69(12) . . ?
O3 Si1 S1 108.03(9) . . ?
O1 Si1 S1 113.50(9) . . ?
O2 Si1 S1 114.18(9) . . ?
O6 Si2 O5 102.91(15) . . ?
O6 Si2 O4 112.20(14) . . ?
O5 Si2 O4 105.50(13) . . ?
O6 Si2 S2 115.26(11) . . ?
O5 Si2 S2 114.77(12) . . ?
O4 Si2 S2 105.94(9) . . ?
C25 N1 C26 122.4(3) . . ?
C25 N1 C28 122.8(3) . . ?
C26 N1 C28 114.6(3) . . ?
C1 O1 Si1 133.5(2) . . ?
C5 O2 Si1 132.5(2) . . ?
C9 O3 Si1 130.38(19) . . ?
C13 O4 Si2 131.8(2) . . ?
C17 O5 Si2 134.2(2) . . ?
C21 O6 Si2 136.3(2) . . ?
O1 C1 C4 105.3(3) . . ?
O1 C1 C2 108.4(3) . . ?
C4 C1 C2 111.0(3) . . ?
O1 C1 C3 111.5(3) . . ?
C4 C1 C3 109.8(3) . . ?
C2 C1 C3 110.8(3) . . ?
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 111.5(3) . . ?
O2 C5 C7 108.5(3) . . ?
C8 C5 C7 110.3(3) . . ?
O2 C5 C6 104.4(3) . . ?
C8 C5 C6 110.7(3) . . ?
C7 C5 C6 111.1(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 108.4(3) . . ?
O3 C9 C10 105.3(3) . . ?
C12 C9 C10 109.8(3) . . ?
O3 C9 C11 111.9(3) . . ?
C12 C9 C11 111.4(3) . . ?
C10 C9 C11 109.8(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 C14 109.4(3) . . ?
O4 C13 C15 110.6(3) . . ?
C14 C13 C15 111.4(3) . . ?
O4 C13 C16 105.1(3) . . ?
C14 C13 C16 110.3(3) . . ?
C15 C13 C16 109.8(3) . . ?
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 C18 106.1(3) . . ?
O5 C17 C19 112.9(3) . . ?
C18 C17 C19 111.9(4) . . ?
O5 C17 C20 106.1(4) . . ?
C18 C17 C20 110.7(4) . . ?
C19 C17 C20 109.0(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 109.6(4) . . ?
O6 C21 C24 104.6(4) . . ?
C22 C21 C24 113.8(5) . . ?
O6 C21 C23 102.6(4) . . ?
C22 C21 C23 114.1(5) . . ?
C24 C21 C23 111.0(5) . . ?
O6 C21 C23A 112.2(6) . . ?
C22 C21 C23A 136.8(7) . . ?
C24 C21 C23A 65.2(7) . . ?
C23 C21 C23A 45.9(7) . . ?
O6 C21 C22A 110.9(7) . . ?
C22 C21 C22A 45.2(7) . . ?
C24 C21 C22A 143.3(8) . . ?
C23 C21 C22A 70.1(8) . . ?
C23A C21 C22A 107.7(9) . . ?
O6 C21 C24A 114.7(5) . . ?
C22 C21 C24A 63.4(7) . . ?
C24 C21 C24A 51.0(6) . . ?
C23 C21 C24A 141.3(6) . . ?
C23A C21 C24A 106.9(9) . . ?
C22A C21 C24A 103.9(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 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 S3 119.4(2) . . ?
N1 C25 S4 121.3(2) . . ?
S3 C25 S4 119.34(18) . . ?
N1 C26 C27 111.6(3) . . ?
N1 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
N1 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C29 111.7(3) . . ?
N1 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
N1 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S5 Cd2 S6 112.73(3) . . ?
S5 Cd2 S7 111.90(3) . . ?
S6 Cd2 S7 123.78(3) . . ?
S5 Cd2 S8 120.41(3) . . ?
S6 Cd2 S8 113.68(3) . . ?
S7 Cd2 S8 67.89(2) . . ?
O8 Si3 O7 105.40(12) . . ?
O8 Si3 O9 111.30(12) . . ?
O7 Si3 O9 103.49(11) . . ?
O8 Si3 S5 108.92(9) . . ?
O7 Si3 S5 113.16(9) . . ?
O9 Si3 S5 114.17(10) . . ?
O12 Si4 O11 103.50(12) . . ?
O12 Si4 O10 106.61(12) . . ?
O11 Si4 O10 111.98(12) . . ?
O12 Si4 S6 113.82(9) . . ?
O11 Si4 S6 114.38(9) . . ?
O10 Si4 S6 106.42(9) . . ?
Si3 S5 Cd2 101.35(4) . . ?
Si4 S6 Cd2 98.71(4) . . ?
C54 S7 Cd2 86.53(10) . . ?
C54 S8 Cd2 86.30(10) . . ?
C54 N2 C55 122.7(3) . . ?
C54 N2 C57 122.8(3) . . ?
C55 N2 C57 114.6(3) . . ?
C30 O7 Si3 131.6(2) . . ?
C34 O8 Si3 130.6(2) . . ?
C38 O9 Si3 131.7(2) . . ?
C42 O10 Si4 130.8(2) . . ?
C46 O11 Si4 132.9(2) . . ?
C50 O12 Si4 131.8(2) . . ?
O7 C30 C31 107.9(3) . . ?
O7 C30 C33 105.1(2) . . ?
C31 C30 C33 111.1(3) . . ?
O7 C30 C32 112.0(2) . . ?
C31 C30 C32 110.4(3) . . ?
C33 C30 C32 110.2(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O8 C34 C36 108.6(3) . . ?
O8 C34 C37 104.6(3) . . ?
C36 C34 C37 110.7(3) . . ?
O8 C34 C35 111.5(3) . . ?
C36 C34 C35 111.7(3) . . ?
C37 C34 C35 109.6(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O9 C38 C40 109.4(3) . . ?
O9 C38 C41 111.0(3) . . ?
C40 C38 C41 111.3(3) . . ?
O9 C38 C39 104.9(3) . . ?
C40 C38 C39 109.2(3) . . ?
C41 C38 C39 110.9(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O10 C42 C44 108.7(3) . . ?
O10 C42 C45 105.3(3) . . ?
C44 C42 C45 111.6(3) . . ?
O10 C42 C43 111.2(3) . . ?
C44 C42 C43 110.8(3) . . ?
C45 C42 C43 109.0(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O11 C46 C48 108.3(3) . . ?
O11 C46 C49 110.8(3) . . ?
C48 C46 C49 111.1(3) . . ?
O11 C46 C47 105.4(3) . . ?
C48 C46 C47 110.6(3) . . ?
C49 C46 C47 110.4(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O12 C50 C53 109.0(3) . . ?
O12 C50 C51 104.9(3) . . ?
C53 C50 C51 110.3(3) . . ?
O12 C50 C52 111.6(3) . . ?
C53 C50 C52 110.3(3) . . ?
C51 C50 C52 110.6(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N2 C54 S8 120.7(2) . . ?
N2 C54 S7 120.0(2) . . ?
S8 C54 S7 119.27(17) . . ?
N2 C55 C56 112.3(3) . . ?
N2 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
N2 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 C57 C58 111.5(3) . . ?
N2 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
N2 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C63 N3 C67 110.8(2) . . ?
C63 N3 C71 106.5(2) . . ?
C67 N3 C71 111.5(2) . . ?
C63 N3 C59 110.4(2) . . ?
C67 N3 C59 107.1(2) . . ?
C71 N3 C59 110.5(2) . . ?
C60 C59 N3 114.8(3) . . ?
C60 C59 H59A 108.6 . . ?
N3 C59 H59A 108.6 . . ?
C60 C59 H59B 108.6 . . ?
N3 C59 H59B 108.6 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 C61 111.9(3) . . ?
C59 C60 H60A 109.2 . . ?
C61 C60 H60A 109.2 . . ?
C59 C60 H60B 109.2 . . ?
C61 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C62 C61 C60 112.7(3) . . ?
C62 C61 H61A 109 . . ?
C60 C61 H61A 109 . . ?
C62 C61 H61B 109 . . ?
C60 C61 H61B 109 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N3 C63 C64 115.7(3) . . ?
N3 C63 H63A 108.3 . . ?
C64 C63 H63A 108.3 . . ?
N3 C63 H63B 108.3 . . ?
C64 C63 H63B 108.3 . . ?
H63A C63 H63B 107.4 . . ?
C65 C64 C63 111.0(3) . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108 . . ?
C66 C65 C64 113.8(3) . . ?
C66 C65 H65A 108.8 . . ?
C64 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
C64 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N3 C67 C68 114.5(2) . . ?
N3 C67 H67A 108.6 . . ?
C68 C67 H67A 108.6 . . ?
N3 C67 H67B 108.6 . . ?
C68 C67 H67B 108.6 . . ?
H67A C67 H67B 107.6 . . ?
C67 C68 C69 111.5(3) . . ?
C67 C68 H68A 109.3 . . ?
C69 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
C69 C68 H68B 109.3 . . ?
H68A C68 H68B 108 . . ?
C68 C69 C70 111.1(3) . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N3 115.5(3) . . ?
C72 C71 H71A 108.4 . . ?
N3 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
N3 C71 H71B 108.4 . . ?
H71A C71 H71B 107.5 . . ?
C73 C72 C71 110.5(3) . . ?
C73 C72 H72A 109.6 . . ?
C71 C72 H72A 109.6 . . ?
C73 C72 H72B 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C72 C73 C74 111.8(3) . . ?
C72 C73 H73A 109.3 . . ?
C74 C73 H73A 109.3 . . ?
C72 C73 H73B 109.3 . . ?
C74 C73 H73B 109.3 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C83 N4 C87 111.5(3) . . ?
C83 N4 C75 111.5(3) . . ?
C87 N4 C75 105.8(2) . . ?
C83 N4 C79 105.9(2) . . ?
C87 N4 C79 111.4(2) . . ?
C75 N4 C79 110.8(2) . . ?
C76 C75 N4 115.9(3) . . ?
C76 C75 H75A 108.3 . . ?
N4 C75 H75A 108.3 . . ?
C76 C75 H75B 108.3 . . ?
N4 C75 H75B 108.3 . . ?
H75A C75 H75B 107.4 . . ?
C75 C76 C77 110.6(3) . . ?
C75 C76 H76A 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C78 C77 C76 114.4(4) . . ?
C78 C77 H77A 108.7 . . ?
C76 C77 H77A 108.7 . . ?
C78 C77 H77B 108.7 . . ?
C76 C77 H77B 108.7 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 N4 116.0(3) . . ?
C80 C79 H79A 108.3 . . ?
N4 C79 H79A 108.3 . . ?
C80 C79 H79B 108.3 . . ?
N4 C79 H79B 108.3 . . ?
H79A C79 H79B 107.4 . . ?
C79 C80 C81 110.1(3) . . ?
C79 C80 H80A 109.6 . . ?
C81 C80 H80A 109.6 . . ?
C79 C80 H80B 109.6 . . ?
C81 C80 H80B 109.6 . . ?
H80A C80 H80B 108.2 . . ?
C82 C81 C80 114.0(3) . . ?
C82 C81 H81A 108.8 . . ?
C80 C81 H81A 108.8 . . ?
C82 C81 H81B 108.8 . . ?
C80 C81 H81B 108.8 . . ?
H81A C81 H81B 107.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N4 C83 C84 115.1(3) . . ?
N4 C83 H83A 108.5 . . ?
C84 C83 H83A 108.5 . . ?
N4 C83 H83B 108.5 . . ?
C84 C83 H83B 108.5 . . ?
H83A C83 H83B 107.5 . . ?
C83 C84 C85 112.0(3) . . ?
C83 C84 H84A 109.2 . . ?
C85 C84 H84A 109.2 . . ?
C83 C84 H84B 109.2 . . ?
C85 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
C84 C85 C86 111.9(3) . . ?
C84 C85 H85A 109.2 . . ?
C86 C85 H85A 109.2 . . ?
C84 C85 H85B 109.2 . . ?
C86 C85 H85B 109.2 . . ?
H85A C85 H85B 107.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 N4 118.0(3) . . ?
C88 C87 H87A 107.8 . . ?
N4 C87 H87A 107.8 . . ?
C88 C87 H87B 107.8 . . ?
N4 C87 H87B 107.8 . . ?
H87A C87 H87B 107.1 . . ?
C87 C88 C89 108.0(3) . . ?
C87 C88 H88A 110.1 . . ?
C89 C88 H88A 110.1 . . ?
C87 C88 H88B 110.1 . . ?
C89 C88 H88B 110.1 . . ?
H88A C88 H88B 108.4 . . ?
C90 C89 C88 112.8(3) . . ?
C90 C89 H89A 109 . . ?
C88 C89 H89A 109 . . ?
C90 C89 H89B 109 . . ?
C88 C89 H89B 109 . . ?
H89A C89 H89B 107.8 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S1 2.4843(8) . ?
Cd1 S2 2.5131(8) . ?
Cd1 S3 2.6375(8) . ?
Cd1 S4 2.6554(9) . ?
S1 Si1 2.0836(11) . ?
S2 Si2 2.0826(12) . ?
S3 C25 1.724(3) . ?
S4 C25 1.725(3) . ?
Si1 O3 1.634(2) . ?
Si1 O1 1.634(2) . ?
Si1 O2 1.640(2) . ?
Si2 O6 1.633(3) . ?
Si2 O5 1.636(3) . ?
Si2 O4 1.639(2) . ?
N1 C25 1.343(4) . ?
N1 C26 1.471(4) . ?
N1 C28 1.474(4) . ?
O1 C1 1.441(4) . ?
O2 C5 1.443(4) . ?
O3 C9 1.452(4) . ?
O4 C13 1.441(4) . ?
O5 C17 1.429(4) . ?
O6 C21 1.446(5) . ?
C1 C4 1.526(5) . ?
C1 C2 1.532(5) . ?
C1 C3 1.532(5) . ?
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 C8 1.526(5) . ?
C5 C7 1.528(5) . ?
C5 C6 1.531(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 C12 1.520(5) . ?
C9 C10 1.524(4) . ?
C9 C11 1.526(5) . ?
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 C14 1.518(5) . ?
C13 C15 1.529(5) . ?
C13 C16 1.531(5) . ?
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 C18 1.497(6) . ?
C17 C19 1.516(6) . ?
C17 C20 1.521(6) . ?
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 C22 1.479(7) . ?
C21 C24 1.514(7) . ?
C21 C23 1.520(7) . ?
C21 C23A 1.532(13) . ?
C21 C22A 1.579(13) . ?
C21 C24A 1.600(15) . ?
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 . ?
C26 C27 1.514(6) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.515(6) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
Cd2 S5 2.4935(8) . ?
Cd2 S6 2.5033(8) . ?
Cd2 S7 2.6468(8) . ?
Cd2 S8 2.6584(9) . ?
Si3 O8 1.636(2) . ?
Si3 O7 1.643(2) . ?
Si3 O9 1.645(2) . ?
Si3 S5 2.0822(11) . ?
Si4 O12 1.633(2) . ?
Si4 O11 1.637(2) . ?
Si4 O10 1.640(2) . ?
Si4 S6 2.0826(11) . ?
S7 C54 1.720(3) . ?
S8 C54 1.713(3) . ?
N2 C54 1.347(4) . ?
N2 C55 1.471(4) . ?
N2 C57 1.476(4) . ?
O7 C30 1.434(4) . ?
O8 C34 1.447(4) . ?
O9 C38 1.442(4) . ?
O10 C42 1.443(4) . ?
O11 C46 1.443(4) . ?
O12 C50 1.445(4) . ?
C30 C31 1.522(4) . ?
C30 C33 1.522(4) . ?
C30 C32 1.528(4) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C36 1.517(6) . ?
C34 C37 1.525(5) . ?
C34 C35 1.537(5) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C40 1.515(5) . ?
C38 C41 1.528(5) . ?
C38 C39 1.528(5) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 C44 1.521(6) . ?
C42 C45 1.528(5) . ?
C42 C43 1.541(5) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C48 1.516(6) . ?
C46 C49 1.518(5) . ?
C46 C47 1.526(5) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 C53 1.520(5) . ?
C50 C51 1.522(4) . ?
C50 C52 1.529(5) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C55 C56 1.519(5) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 C58 1.508(6) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
N3 C63 1.518(4) . ?
N3 C67 1.518(4) . ?
N3 C71 1.523(4) . ?
N3 C59 1.533(4) . ?
C59 C60 1.512(5) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 C61 1.516(5) . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 C62 1.507(5) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 C64 1.526(5) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 C65 1.525(5) . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
C65 C66 1.511(6) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 C68 1.521(4) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C68 C69 1.521(5) . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
C69 C70 1.529(5) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 C72 1.522(4) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 C73 1.517(5) . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?
C73 C74 1.522(6) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
N4 C83 1.515(4) . ?
N4 C87 1.519(4) . ?
N4 C75 1.524(4) . ?
N4 C79 1.527(4) . ?
C75 C76 1.521(5) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 C77 1.538(5) . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
C77 C78 1.518(8) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 C80 1.518(5) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 C81 1.530(5) . ?
C80 H80A 0.99 . ?
C80 H80B 0.99 . ?
C81 C82 1.494(6) . ?
C81 H81A 0.99 . ?
C81 H81B 0.99 . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
C83 C84 1.517(5) . ?
C83 H83A 0.99 . ?
C83 H83B 0.99 . ?
C84 C85 1.521(5) . ?
C84 H84A 0.99 . ?
C84 H84B 0.99 . ?
C85 C86 1.526(6) . ?
C85 H85A 0.99 . ?
C85 H85B 0.99 . ?
C86 H86A 0.98 . ?
C86 H86B 0.98 . ?
C86 H86C 0.98 . ?
C87 C88 1.509(5) . ?
C87 H87A 0.99 . ?
C87 H87B 0.99 . ?
C88 C89 1.538(5) . ?
C88 H88A 0.99 . ?
C88 H88B 0.99 . ?
C89 C90 1.519(5) . ?
C89 H89A 0.99 . ?
C89 H89B 0.99 . ?
C90 H90A 0.98 . ?
C90 H90B 0.98 . ?
C90 H90C 0.98 . ?
