#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:36:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211017.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_7211017
loop_
_publ_author_name
'Zhang, Muwei'
'Chen, Ying-Pin'
'Zhou, Hong-Cai'
_publ_section_title
;
 Structural design of porous coordination networks from tetrahedral
 building units
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9544
_journal_paper_doi               10.1039/c3ce41105b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'[Cd3 (C28 H16 O8 Si)2][Cd (C3H7NO)6](C3H7NO)2'
_chemical_formula_sum            'C80 H88 Cd4 N8 O24 Si2'
_chemical_formula_weight         2051.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.300(5)
_cell_angle_beta                 109.724(5)
_cell_angle_gamma                101.428(5)
_cell_formula_units_Z            1
_cell_length_a                   13.875(7)
_cell_length_b                   14.072(7)
_cell_length_c                   14.208(7)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.7678
_cell_measurement_theta_min      2.5214
_cell_volume                     2133.1(19)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23787
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.7357
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.280
_refine_diff_density_min         -2.316
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         9199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0442P)²+13.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                8115
_reflns_number_total             9199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41105b.txt
_cod_data_source_block           p1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2133.1(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.0000 1.0000 0.0000 0.01785(10) Uani 1 2 d S
Cd2 Cd 0.29469(2) 1.12624(3) 0.11388(3) 0.01951(9) Uani 1 1 d .
Cd3 Cd 0.5000 1.5000 0.0000 0.03580(13) Uani 1 2 d S
Si1 Si 0.01012(9) 1.34604(10) 0.61091(10) 0.0190(2) Uani 1 1 d .
O2 O 0.2832(3) 1.2871(3) 0.2751(3) 0.0311(7) Uani 1 1 d .
O1 O 0.1665(2) 1.1031(3) 0.1820(3) 0.0245(6) Uani 1 1 d .
O7 O -0.5631(3) 1.1547(3) 0.2890(3) 0.0347(8) Uani 1 1 d .
O8 O -0.5125(3) 1.2204(3) 0.1903(3) 0.0298(7) Uani 1 1 d .
O6 O 0.2323(3) 1.1706(3) 0.9808(3) 0.0298(7) Uani 1 1 d .
C13 C 0.1791(4) 1.5779(4) 0.8037(4) 0.0271(9) Uani 1 1 d .
H8 H 0.2310 1.5431 0.8103 0.033 Uiso 1 1 calc R
O4 O 0.2837(3) 1.9435(3) 1.0118(3) 0.0345(8) Uani 1 1 d .
C5 C 0.0802(3) 1.3101(4) 0.5155(4) 0.0212(8) Uani 1 1 d .
C19 C 0.0386(5) 1.2785(6) 0.6994(5) 0.0417(5) Uani 1 1 d .
C26 C -0.1431(3) 1.2945(4) 0.5073(4) 0.0224(8) Uani 1 1 d .
O5 O 0.0625(3) 1.1369(3) 0.9706(3) 0.0337(8) Uani 1 1 d .
C2 C 0.1661(4) 1.2447(4) 0.3545(4) 0.0234(8) Uani 1 1 d .
C22 C -0.4896(4) 1.2028(4) 0.2735(4) 0.0258(9) Uani 1 1 d .
C1 C 0.2090(4) 1.2115(4) 0.2657(4) 0.0245(9) Uani 1 1 d .
C28 C -0.2865(4) 1.2620(4) 0.3264(4) 0.0308(10) Uani 1 1 d .
H20 H -0.3057 1.2601 0.2546 0.037 Uiso 1 1 calc R
O3S O 0.4439(4) 1.3043(3) -0.1056(4) 0.0480(10) Uani 1 1 d .
C23 C -0.3683(4) 1.2389(4) 0.3569(4) 0.0243(9) Uani 1 1 d .
C12 C 0.0652(4) 1.5074(4) 0.7188(4) 0.0207(8) Uani 1 1 d .
N3S N 0.4332(4) 1.1298(4) -0.1358(4) 0.0368(10) Uani 1 1 d .
C15 C 0.1339(5) 1.1653(6) 0.9413(5) 0.0417(5) Uani 1 1 d .
C16 C 0.0987(5) 1.1996(6) 0.8530(5) 0.0417(5) Uani 1 1 d .
C4 C 0.1592(4) 1.3937(4) 0.5210(4) 0.0256(9) Uani 1 1 d .
H28 H 0.1841 1.4737 0.5798 0.031 Uiso 1 1 calc R
C14 C 0.2173(4) 1.6978(4) 0.8786(4) 0.0264(9) Uani 1 1 d .
H29 H 0.2949 1.7441 0.9347 0.032 Uiso 1 1 calc R
C6 C 0.0465(4) 1.1921(4) 0.4281(4) 0.0254(9) Uani 1 1 d .
H30 H -0.0059 1.1333 0.4237 0.030 Uiso 1 1 calc R
C3 C 0.2024(4) 1.3621(4) 0.4420(4) 0.0268(9) Uani 1 1 d .
H31 H 0.2566 1.4204 0.4474 0.032 Uiso 1 1 calc R
C7 C 0.0887(4) 1.1607(4) 0.3488(4) 0.0240(9) Uani 1 1 d .
H32 H 0.0642 1.0808 0.2899 0.029 Uiso 1 1 calc R
C27 C -0.1756(4) 1.2881(5) 0.4000(5) 0.0324(10) Uani 1 1 d .
H34 H -0.1208 1.3019 0.3762 0.039 Uiso 1 1 calc R
C7S C 0.4584(4) 1.2413(4) -0.0672(5) 0.0334(10) Uani 1 1 d .
H35 H 0.4897 1.2759 0.0168 0.040 Uiso 1 1 calc R
C11 C -0.0085(4) 1.5617(4) 0.7150(4) 0.0307(10) Uani 1 1 d .
H36 H -0.0863 1.5160 0.6592 0.037 Uiso 1 1 calc R
O2S O 0.5886(4) 1.5043(4) 0.1726(4) 0.0558(6) Uani 1 1 d .
O1S O 0.3502(5) 1.4967(5) 0.0278(5) 0.0821(10) Uani 1 1 d .
C8S C 0.4490(5) 1.0598(5) -0.0863(5) 0.0424(13) Uani 1 1 d .
H40A H 0.4810 1.1089 0.0010 0.064 Uiso 1 1 calc R
H40B H 0.5003 1.0259 -0.1057 0.064 Uiso 1 1 calc R
H40C H 0.3764 0.9974 -0.1209 0.064 Uiso 1 1 calc R
C21 C 0.1601(5) 1.2128(6) 0.7985(5) 0.0417(5) Uani 1 1 d .
H43 H 0.2245 1.1957 0.8128 0.050 Uiso 1 1 calc R
C20 C 0.1294(5) 1.2508(5) 0.7224(5) 0.0417(5) Uani 1 1 d .
H48 H 0.1731 1.2579 0.6848 0.050 Uiso 1 1 calc R
C25 C -0.2269(4) 1.2736(6) 0.5374(5) 0.0416(13) Uani 1 1 d .
H49 H -0.2075 1.2789 0.6109 0.050 Uiso 1 1 calc R
C1S C 0.3066(8) 1.4675(7) 0.0661(8) 0.0821(10) Uani 1 1 d .
H52 H 0.3266 1.4132 0.0816 0.099 Uiso 1 1 calc R
C18 C -0.0186(5) 1.2711(6) 0.7616(5) 0.0417(5) Uani 1 1 d .
H53 H -0.0784 1.2955 0.7539 0.050 Uiso 1 1 calc R
C17 C 0.0091(5) 1.2291(6) 0.8345(5) 0.0417(5) Uani 1 1 d .
H54 H -0.0345 1.2208 0.8716 0.050 Uiso 1 1 calc R
N1S N 0.2302(6) 1.4931(6) 0.0956(7) 0.0821(10) Uani 1 1 d .
C3S C 0.2034(8) 1.4482(7) 0.1611(8) 0.0821(10) Uani 1 1 d .
H66A H 0.2411 1.3968 0.1643 0.123 Uiso 1 1 calc R
H66B H 0.1219 1.4042 0.1208 0.123 Uiso 1 1 calc R
H66C H 0.2289 1.5128 0.2428 0.123 Uiso 1 1 calc R
C2S C 0.1741(8) 1.5608(7) 0.0718(8) 0.0821(10) Uani 1 1 d .
H74A H 0.2017 1.6356 0.1468 0.123 Uiso 1 1 calc R
H74B H 0.0930 1.5190 0.0372 0.123 Uiso 1 1 calc R
H74C H 0.1888 1.5744 0.0151 0.123 Uiso 1 1 calc R
C9 C 0.1424(4) 1.7504(4) 0.8716(4) 0.0234(8) Uani 1 1 d .
C10 C 0.0295(4) 1.6816(4) 0.7913(5) 0.0319(10) Uani 1 1 d .
H5 H -0.0227 1.7163 0.7880 0.038 Uiso 1 1 calc R
C24 C -0.3388(4) 1.2452(6) 0.4631(5) 0.0429(13) Uani 1 1 d .
H1 H -0.3942 1.2304 0.4857 0.052 Uiso 1 1 calc R
O3 O 0.1070(3) 1.9199(3) 0.9326(3) 0.0314(7) Uani 1 1 d .
C8 C 0.1805(4) 1.8806(4) 0.9446(4) 0.0260(9) Uani 1 1 d .
C9S C 0.3862(9) 1.0706(6) -0.2653(6) 0.085(3) Uani 1 1 d .
H9A H 0.3052 1.0249 -0.3046 0.128 Uiso 1 1 calc R
H9B H 0.4224 1.0188 -0.2928 0.128 Uiso 1 1 calc R
H9C H 0.3995 1.1283 -0.2856 0.128 Uiso 1 1 calc R
N4S N 0.6697(5) 1.0776(5) -0.3258(5) 0.0565(14) Uani 1 1 d .
C12S C 0.6944(11) 0.9797(8) -0.3836(10) 0.102(4) Uani 1 1 d .
H6A H 0.6659 0.9515 -0.4685 0.153 Uiso 1 1 calc R
H6B H 0.6583 0.9174 -0.3769 0.153 Uiso 1 1 calc R
H6C H 0.7759 1.0034 -0.3448 0.153 Uiso 1 1 calc R
C11S C 0.6926(8) 1.1220(7) -0.2049(6) 0.071(2) Uani 1 1 d .
H19A H 0.6733 1.1890 -0.1759 0.107 Uiso 1 1 calc R
H19B H 0.7726 1.1463 -0.1541 0.107 Uiso 1 1 calc R
H19C H 0.6476 1.0613 -0.2019 0.107 Uiso 1 1 calc R
N2S N 0.5485(5) 1.5705(5) 0.3274(5) 0.0558(6) Uani 1 1 d .
C4S C 0.5566(6) 1.4886(6) 0.2396(6) 0.0558(6) Uani 1 1 d .
H13 H 0.5370 1.4136 0.2267 0.067 Uiso 1 1 calc R
O4S O 0.6098(9) 1.2117(9) -0.3388(8) 0.138(4) Uani 1 1 d .
C5S C 0.5872(6) 1.6889(6) 0.3557(6) 0.0558(6) Uani 1 1 d .
H14A H 0.6535 1.7403 0.4355 0.084 Uiso 1 1 calc R
H14B H 0.5273 1.7161 0.3547 0.084 Uiso 1 1 calc R
H14C H 0.6068 1.6899 0.2959 0.084 Uiso 1 1 calc R
C6S C 0.5060(6) 1.5491(6) 0.3977(6) 0.0558(6) Uani 1 1 d .
H15A H 0.4880 1.4680 0.3730 0.084 Uiso 1 1 calc R
H15B H 0.4380 1.5635 0.3857 0.084 Uiso 1 1 calc R
H15C H 0.5629 1.6010 0.4827 0.084 Uiso 1 1 calc R
C10S C 0.6286(7) 1.1260(8) -0.3810(7) 0.071(2) Uani 1 1 d .
H7 H 0.6119 1.0901 -0.4624 0.086 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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'
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
O5 Cd1 O5 180.0 2_576 1_554
O5 Cd1 O3 87.21(13) 2_576 2_586
O5 Cd1 O3 92.79(13) 1_554 2_586
O5 Cd1 O3 92.79(13) 2_576 1_544
O5 Cd1 O3 87.21(13) 1_554 1_544
O3 Cd1 O3 180.0(2) 2_586 1_544
O5 Cd1 O1 87.58(13) 2_576 2_575
O5 Cd1 O1 92.42(13) 1_554 2_575
O3 Cd1 O1 81.61(12) 2_586 2_575
O3 Cd1 O1 98.39(12) 1_544 2_575
O5 Cd1 O1 92.42(13) 2_576 .
O5 Cd1 O1 87.58(13) 1_554 .
O3 Cd1 O1 98.39(12) 2_586 .
O3 Cd1 O1 81.61(12) 1_544 .
O1 Cd1 O1 179.999(1) 2_575 .
O6 Cd2 O4 106.58(13) 1_554 1_544
O6 Cd2 O1 109.60(12) 1_554 .
O4 Cd2 O1 102.47(12) 1_544 .
O6 Cd2 O8 99.06(12) 1_554 1_655
O4 Cd2 O8 95.78(12) 1_544 1_655
O1 Cd2 O8 139.50(11) . 1_655
O6 Cd2 O7 152.90(12) 1_554 1_655
O4 Cd2 O7 87.21(13) 1_544 1_655
O1 Cd2 O7 89.26(12) . 1_655
O8 Cd2 O7 55.60(12) 1_655 1_655
O6 Cd2 O2 95.66(13) 1_554 .
O4 Cd2 O2 153.14(12) 1_544 .
O1 Cd2 O2 54.82(11) . .
O8 Cd2 O2 95.34(11) 1_655 .
O7 Cd2 O2 79.12(13) 1_655 .
O6 Cd2 C22 126.65(14) 1_554 1_655
O4 Cd2 C22 90.97(13) 1_544 1_655
O1 Cd2 C22 115.10(13) . 1_655
O8 Cd2 C22 28.00(13) 1_655 1_655
O7 Cd2 C22 27.62(13) 1_655 1_655
O2 Cd2 C22 87.51(12) . 1_655
O6 Cd2 C1 106.01(13) 1_554 .
O4 Cd2 C1 128.26(14) 1_544 .
O1 Cd2 C1 27.87(12) . .
O8 Cd2 C1 117.25(13) 1_655 .
O7 Cd2 C1 81.40(13) 1_655 .
O2 Cd2 C1 27.08(12) . .
C22 Cd2 C1 100.43(14) 1_655 .
O1S Cd3 O1S 179.999(2) . 2_685
O1S Cd3 O3S 84.51(18) . 2_685
O1S Cd3 O3S 95.49(18) 2_685 2_685
O1S Cd3 O3S 95.49(18) . .
O1S Cd3 O3S 84.51(18) 2_685 .
O3S Cd3 O3S 179.999(1) 2_685 .
O1S Cd3 O2S 90.5(2) . 2_685
O1S Cd3 O2S 89.5(2) 2_685 2_685
O3S Cd3 O2S 88.03(16) 2_685 2_685
O3S Cd3 O2S 91.97(16) . 2_685
O1S Cd3 O2S 89.5(2) . .
O1S Cd3 O2S 90.5(2) 2_685 .
O3S Cd3 O2S 91.97(16) 2_685 .
O3S Cd3 O2S 88.03(16) . .
O2S Cd3 O2S 179.999(2) 2_685 .
C5 Si1 C19 108.9(2) . .
C5 Si1 C12 111.49(19) . .
C19 Si1 C12 108.4(2) . .
C5 Si1 C26 107.00(19) . .
C19 Si1 C26 114.5(2) . .
C12 Si1 C26 106.57(19) . .
C1 O2 Cd2 87.8(3) . .
C1 O1 Cd2 94.3(3) . .
C1 O1 Cd1 127.6(3) . .
Cd2 O1 Cd1 99.22(12) . .
C22 O7 Cd2 89.5(3) . 1_455
C22 O8 Cd2 91.8(3) . 1_455
C15 O6 Cd2 120.5(3) . 1_556
C14 C13 C12 121.2(4) . .
C14 C13 H8 119.4 . .
C12 C13 H8 119.4 . .
C8 O4 Cd2 104.6(3) . 1_566
C4 C5 C6 117.7(4) . .
C4 C5 Si1 123.7(3) . .
C6 C5 Si1 118.4(3) . .
C20 C19 C18 115.7(5) . .
C20 C19 Si1 121.0(4) . .
C18 C19 Si1 122.4(4) . .
C25 C26 C27 116.6(4) . .
C25 C26 Si1 123.3(3) . .
C27 C26 Si1 119.7(3) . .
C15 O5 Cd1 137.2(3) . 1_556
C7 C2 C3 119.5(4) . .
C7 C2 C1 120.8(4) . .
C3 C2 C1 119.8(4) . .
O7 C22 O8 123.0(4) . .
O7 C22 C23 117.9(4) . .
O8 C22 C23 119.0(4) . .
O7 C22 Cd2 62.9(2) . 1_455
O8 C22 Cd2 60.2(2) . 1_455
C23 C22 Cd2 176.2(3) . 1_455
O2 C1 O1 122.5(4) . .
O2 C1 C2 120.5(4) . .
O1 C1 C2 117.1(4) . .
O2 C1 Cd2 65.1(2) . .
O1 C1 Cd2 57.9(2) . .
C2 C1 Cd2 170.7(3) . .
C23 C28 C27 120.6(4) . .
C23 C28 H20 119.7 . .
C27 C28 H20 119.7 . .
C7S O3S Cd3 128.6(4) . .
C28 C23 C24 119.2(4) . .
C28 C23 C22 120.7(4) . .
C24 C23 C22 120.1(4) . .
C11 C12 C13 117.4(4) . .
C11 C12 Si1 119.6(3) . .
C13 C12 Si1 122.9(3) . .
C7S N3S C8S 121.7(4) . .
C7S N3S C9S 121.3(5) . .
C8S N3S C9S 117.0(5) . .
O5 C15 O6 126.4(5) . .
O5 C15 C16 116.4(5) . .
O6 C15 C16 117.2(4) . .
C17 C16 C21 118.4(5) . .
C17 C16 C15 119.5(5) . .
C21 C16 C15 121.8(5) . .
C3 C4 C5 121.2(4) . .
C3 C4 H28 119.4 . .
C5 C4 H28 119.4 . .
C13 C14 C9 120.3(4) . .
C13 C14 H29 119.8 . .
C9 C14 H29 119.8 . .
C7 C6 C5 121.0(4) . .
C7 C6 H30 119.5 . .
C5 C6 H30 119.5 . .
C4 C3 C2 120.0(4) . .
C4 C3 H31 120.0 . .
C2 C3 H31 120.0 . .
C2 C7 C6 120.5(4) . .
C2 C7 H32 119.8 . .
C6 C7 H32 119.8 . .
C28 C27 C26 121.7(4) . .
C28 C27 H34 119.1 . .
C26 C27 H34 119.1 . .
O3S C7S N3S 124.1(5) . .
O3S C7S H35 117.9 . .
N3S C7S H35 117.9 . .
C10 C11 C12 121.4(4) . .
C10 C11 H36 119.3 . .
C12 C11 H36 119.3 . .
C4S O2S Cd3 134.1(5) . .
C1S O1S Cd3 140.8(8) . .
N3S C8S H40A 109.5 . .
N3S C8S H40B 109.5 . .
H40A C8S H40B 109.5 . .
N3S C8S H40C 109.5 . .
H40A C8S H40C 109.5 . .
H40B C8S H40C 109.5 . .
C16 C21 C20 120.8(5) . .
C16 C21 H43 119.6 . .
C20 C21 H43 119.6 . .
C19 C20 C21 122.5(5) . .
C19 C20 H48 118.8 . .
C21 C20 H48 118.8 . .
C26 C25 C24 122.1(5) . .
C26 C25 H49 118.9 . .
C24 C25 H49 118.9 . .
O1S C1S N1S 131.9(11) . .
O1S C1S H52 114.0 . .
N1S C1S H52 114.0 . .
C19 C18 C17 122.0(5) . .
C19 C18 H53 119.0 . .
C17 C18 H53 119.0 . .
C16 C17 C18 120.5(5) . .
C16 C17 H54 119.7 . .
C18 C17 H54 119.7 . .
C1S N1S C2S 127.7(8) . .
C1S N1S C3S 115.1(9) . .
C2S N1S C3S 117.3(7) . .
N1S C3S H66A 109.5 . .
N1S C3S H66B 109.5 . .
H66A C3S H66B 109.5 . .
N1S C3S H66C 109.5 . .
H66A C3S H66C 109.5 . .
H66B C3S H66C 109.5 . .
N1S C2S H74A 109.5 . .
N1S C2S H74B 109.5 . .
H74A C2S H74B 109.5 . .
N1S C2S H74C 109.5 . .
H74A C2S H74C 109.5 . .
H74B C2S H74C 109.5 . .
C10 C9 C14 119.1(4) . .
C10 C9 C8 118.5(4) . .
C14 C9 C8 122.4(4) . .
C9 C10 C11 120.5(4) . .
C9 C10 H5 119.7 . .
C11 C10 H5 119.7 . .
C23 C24 C25 119.8(5) . .
C23 C24 H1 120.1 . .
C25 C24 H1 120.1 . .
C8 O3 Cd1 150.9(3) . 1_566
O3 C8 O4 123.6(4) . .
O3 C8 C9 117.8(4) . .
O4 C8 C9 118.6(4) . .
N3S C9S H9A 109.5 . .
N3S C9S H9B 109.5 . .
H9A C9S H9B 109.5 . .
N3S C9S H9C 109.5 . .
H9A C9S H9C 109.5 . .
H9B C9S H9C 109.5 . .
C10S N4S C11S 120.7(7) . .
C10S N4S C12S 121.6(7) . .
C11S N4S C12S 117.7(7) . .
N4S C12S H6A 109.5 . .
N4S C12S H6B 109.5 . .
H6A C12S H6B 109.5 . .
N4S C12S H6C 109.5 . .
H6A C12S H6C 109.5 . .
H6B C12S H6C 109.5 . .
N4S C11S H19A 109.5 . .
N4S C11S H19B 109.5 . .
H19A C11S H19B 109.5 . .
N4S C11S H19C 109.5 . .
H19A C11S H19C 109.5 . .
H19B C11S H19C 109.5 . .
C4S N2S C6S 123.1(6) . .
C4S N2S C5S 119.0(6) . .
C6S N2S C5S 117.9(6) . .
O2S C4S N2S 124.1(7) . .
O2S C4S H13 118.0 . .
N2S C4S H13 118.0 . .
N2S C5S H14A 109.5 . .
N2S C5S H14B 109.5 . .
H14A C5S H14B 109.5 . .
N2S C5S H14C 109.5 . .
H14A C5S H14C 109.5 . .
H14B C5S H14C 109.5 . .
N2S C6S H15A 109.5 . .
N2S C6S H15B 109.5 . .
H15A C6S H15B 109.5 . .
N2S C6S H15C 109.5 . .
H15A C6S H15C 109.5 . .
H15B C6S H15C 109.5 . .
O4S C10S N4S 126.9(8) . .
O4S C10S H7 116.6 . .
N4S C10S H7 116.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.220(3) 2_576
Cd1 O5 2.220(3) 1_554
Cd1 O3 2.249(3) 2_586
Cd1 O3 2.249(3) 1_544
Cd1 O1 2.333(3) 2_575
Cd1 O1 2.333(3) .
Cd2 O6 2.206(3) 1_554
Cd2 O4 2.265(3) 1_544
Cd2 O1 2.327(3) .
Cd2 O8 2.334(3) 1_655
Cd2 O7 2.395(4) 1_655
Cd2 O2 2.488(3) .
Cd2 C22 2.690(4) 1_655
Cd2 C1 2.741(4) .
Cd3 O1S 2.239(6) .
Cd3 O1S 2.239(6) 2_685
Cd3 O3S 2.268(4) 2_685
Cd3 O3S 2.268(4) .
Cd3 O2S 2.310(5) 2_685
Cd3 O2S 2.310(5) .
Si1 C5 1.875(4) .
Si1 C19 1.875(5) .
Si1 C12 1.878(4) .
Si1 C26 1.883(4) .
O2 C1 1.249(6) .
O1 C1 1.285(5) .
O7 C22 1.247(6) .
O7 Cd2 2.395(3) 1_455
O8 C22 1.263(6) .
O8 Cd2 2.334(3) 1_455
O6 C15 1.261(6) .
O6 Cd2 2.206(3) 1_556
C13 C14 1.391(6) .
C13 C12 1.403(6) .
C13 H8 0.9500 .
O4 C8 1.253(6) .
O4 Cd2 2.265(3) 1_566
C5 C4 1.394(6) .
C5 C6 1.411(6) .
C19 C20 1.369(7) .
C19 C18 1.395(7) .
C26 C25 1.390(7) .
C26 C27 1.390(6) .
O5 C15 1.258(6) .
O5 Cd1 2.220(3) 1_556
C2 C7 1.383(6) .
C2 C3 1.399(6) .
C2 C1 1.502(6) .
C22 C23 1.510(6) .
C22 Cd2 2.690(4) 1_455
C28 C23 1.375(6) .
C28 C27 1.395(6) .
C28 H20 0.9500 .
O3S C7S 1.243(6) .
C23 C24 1.379(7) .
C12 C11 1.393(6) .
N3S C7S 1.316(6) .
N3S C8S 1.451(7) .
N3S C9S 1.457(8) .
C15 C16 1.504(7) .
C16 C17 1.367(7) .
C16 C21 1.368(7) .
C4 C3 1.391(6) .
C4 H28 0.9500 .
C14 C9 1.392(6) .
C14 H29 0.9500 .
C6 C7 1.384(6) .
C6 H30 0.9500 .
C3 H31 0.9500 .
C7 H32 0.9500 .
C27 H34 0.9500 .
C7S H35 0.9500 .
C11 C10 1.394(7) .
C11 H36 0.9500 .
O2S C4S 1.258(8) .
O1S C1S 1.073(10) .
C8S H40A 0.9800 .
C8S H40B 0.9800 .
C8S H40C 0.9800 .
C21 C20 1.389(7) .
C21 H43 0.9500 .
C20 H48 0.9500 .
C25 C24 1.400(7) .
C25 H49 0.9500 .
C1S N1S 1.320(10) .
C1S H52 0.9500 .
C18 C17 1.391(7) .
C18 H53 0.9500 .
C17 H54 0.9500 .
N1S C2S 1.425(12) .
N1S C3S 1.438(11) .
C3S H66A 0.9800 .
C3S H66B 0.9800 .
C3S H66C 0.9800 .
C2S H74A 0.9800 .
C2S H74B 0.9800 .
C2S H74C 0.9800 .
C9 C10 1.381(7) .
C9 C8 1.507(6) .
C10 H5 0.9500 .
C24 H1 0.9500 .
O3 C8 1.252(6) .
O3 Cd1 2.249(3) 1_566
C9S H9A 0.9800 .
C9S H9B 0.9800 .
C9S H9C 0.9800 .
N4S C10S 1.315(9) .
N4S C11S 1.429(8) .
N4S C12S 1.437(10) .
C12S H6A 0.9800 .
C12S H6B 0.9800 .
C12S H6C 0.9800 .
C11S H19A 0.9800 .
C11S H19B 0.9800 .
C11S H19C 0.9800 .
N2S C4S 1.329(9) .
N2S C6S 1.426(9) .
N2S C5S 1.460(9) .
C4S H13 0.9500 .
O4S C10S 1.213(11) .
C5S H14A 0.9800 .
C5S H14B 0.9800 .
C5S H14C 0.9800 .
C6S H15A 0.9800 .
C6S H15B 0.9800 .
C6S H15C 0.9800 .
C10S H7 0.9500 .
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
_geom_torsion_site_symmetry_1
O6 Cd2 O2 C1 114.5(3) 1_554
O4 Cd2 O2 C1 -31.7(4) 1_544
O1 Cd2 O2 C1 4.5(2) .
O8 Cd2 O2 C1 -145.8(3) 1_655
O7 Cd2 O2 C1 -92.4(3) 1_655
C22 Cd2 O2 C1 -118.9(3) 1_655
O6 Cd2 O1 C1 -87.3(3) 1_554
O4 Cd2 O1 C1 159.8(3) 1_544
O8 Cd2 O1 C1 45.1(3) 1_655
O7 Cd2 O1 C1 72.8(3) 1_655
O2 Cd2 O1 C1 -4.4(2) .
C22 Cd2 O1 C1 62.7(3) 1_655
O6 Cd2 O1 Cd1 41.83(15) 1_554
O4 Cd2 O1 Cd1 -71.06(13) 1_544
O8 Cd2 O1 Cd1 174.23(13) 1_655
O7 Cd2 O1 Cd1 -158.04(13) 1_655
O2 Cd2 O1 Cd1 124.78(16) .
C22 Cd2 O1 Cd1 -168.11(12) 1_655
C1 Cd2 O1 Cd1 129.1(3) .
O5 Cd1 O1 C1 -128.0(4) 2_576
O5 Cd1 O1 C1 52.0(4) 1_554
O3 Cd1 O1 C1 -40.5(4) 2_586
O3 Cd1 O1 C1 139.5(4) 1_544
O1 Cd1 O1 C1 175(9) 2_575
O5 Cd1 O1 Cd2 129.26(13) 2_576
O5 Cd1 O1 Cd2 -50.74(13) 1_554
O3 Cd1 O1 Cd2 -143.21(12) 2_586
O3 Cd1 O1 Cd2 36.79(12) 1_544
O1 Cd1 O1 Cd2 72(9) 2_575
C19 Si1 C5 C4 -122.4(4) .
C12 Si1 C5 C4 -2.8(4) .
C26 Si1 C5 C4 113.4(4) .
C19 Si1 C5 C6 61.5(4) .
C12 Si1 C5 C6 -178.9(3) .
C26 Si1 C5 C6 -62.7(4) .
C5 Si1 C19 C20 22.9(6) .
C12 Si1 C19 C20 -98.5(6) .
C26 Si1 C19 C20 142.6(5) .
C5 Si1 C19 C18 -167.8(5) .
C12 Si1 C19 C18 70.7(6) .
C26 Si1 C19 C18 -48.1(6) .
C5 Si1 C26 C25 159.9(4) .
C19 Si1 C26 C25 39.2(5) .
C12 Si1 C26 C25 -80.7(5) .
C5 Si1 C26 C27 -27.3(4) .
C19 Si1 C26 C27 -148.1(4) .
C12 Si1 C26 C27 92.1(4) .
Cd2 O7 C22 O8 2.8(5) 1_455
Cd2 O7 C22 C23 -175.8(3) 1_455
Cd2 O8 C22 O7 -2.8(5) 1_455
Cd2 O8 C22 C23 175.7(3) 1_455
Cd2 O2 C1 O1 -7.9(4) .
Cd2 O2 C1 C2 171.5(4) .
Cd2 O1 C1 O2 8.5(5) .
Cd1 O1 C1 O2 -96.6(5) .
Cd2 O1 C1 C2 -171.0(3) .
Cd1 O1 C1 C2 83.9(4) .
Cd1 O1 C1 Cd2 -105.1(3) .
C7 C2 C1 O2 -176.2(4) .
C3 C2 C1 O2 5.6(6) .
C7 C2 C1 O1 3.2(6) .
C3 C2 C1 O1 -175.0(4) .
C7 C2 C1 Cd2 -52(2) .
C3 C2 C1 Cd2 130.1(18) .
O6 Cd2 C1 O2 -70.4(3) 1_554
O4 Cd2 C1 O2 162.4(2) 1_544
O1 Cd2 C1 O2 -172.1(4) .
O8 Cd2 C1 O2 39.0(3) 1_655
O7 Cd2 C1 O2 82.9(3) 1_655
C22 Cd2 C1 O2 62.8(3) 1_655
O6 Cd2 C1 O1 101.8(3) 1_554
O4 Cd2 C1 O1 -25.4(3) 1_544
O8 Cd2 C1 O1 -148.8(2) 1_655
O7 Cd2 C1 O1 -105.0(3) 1_655
O2 Cd2 C1 O1 172.1(4) .
C22 Cd2 C1 O1 -125.1(3) 1_655
O6 Cd2 C1 C2 161.2(19) 1_554
O4 Cd2 C1 C2 34.0(19) 1_544
O1 Cd2 C1 C2 59.4(18) .
O8 Cd2 C1 C2 -89.5(19) 1_655
O7 Cd2 C1 C2 -45.6(19) 1_655
O2 Cd2 C1 C2 -128(2) .
C22 Cd2 C1 C2 -65.7(19) 1_655
O1S Cd3 O3S C7S -85.7(5) .
O1S Cd3 O3S C7S 94.3(5) 2_685
O3S Cd3 O3S C7S -15(24) 2_685
O2S Cd3 O3S C7S -176.4(5) 2_685
O2S Cd3 O3S C7S 3.6(5) .
C27 C28 C23 C24 1.9(8) .
C27 C28 C23 C22 -175.9(4) .
O7 C22 C23 C28 161.9(4) .
O8 C22 C23 C28 -16.7(6) .
Cd2 C22 C23 C28 60(5) 1_455
O7 C22 C23 C24 -15.9(7) .
O8 C22 C23 C24 165.5(5) .
Cd2 C22 C23 C24 -118(5) 1_455
C14 C13 C12 C11 -2.0(7) .
C14 C13 C12 Si1 177.2(4) .
C5 Si1 C12 C11 120.9(4) .
C19 Si1 C12 C11 -119.2(4) .
C26 Si1 C12 C11 4.5(4) .
C5 Si1 C12 C13 -58.2(4) .
C19 Si1 C12 C13 61.6(4) .
C26 Si1 C12 C13 -174.6(4) .
Cd1 O5 C15 O6 -44.3(10) 1_556
Cd1 O5 C15 C16 137.7(5) 1_556
Cd2 O6 C15 O5 0.6(9) 1_556
Cd2 O6 C15 C16 178.6(4) 1_556
O5 C15 C16 C17 17.6(9) .
O6 C15 C16 C17 -160.6(6) .
O5 C15 C16 C21 -168.5(6) .
O6 C15 C16 C21 13.3(9) .
C6 C5 C4 C3 0.9(7) .
Si1 C5 C4 C3 -175.2(4) .
C12 C13 C14 C9 0.9(7) .
C4 C5 C6 C7 -1.5(6) .
Si1 C5 C6 C7 174.8(3) .
C5 C4 C3 C2 0.4(7) .
C7 C2 C3 C4 -1.1(7) .
C1 C2 C3 C4 177.1(4) .
C3 C2 C7 C6 0.5(7) .
C1 C2 C7 C6 -177.7(4) .
C5 C6 C7 C2 0.8(7) .
C23 C28 C27 C26 -1.5(8) .
C25 C26 C27 C28 -0.1(8) .
Si1 C26 C27 C28 -173.3(4) .
Cd3 O3S C7S N3S -172.4(4) .
C8S N3S C7S O3S -178.2(5) .
C9S N3S C7S O3S 0.8(10) .
C13 C12 C11 C10 0.9(7) .
Si1 C12 C11 C10 -178.3(4) .
O1S Cd3 O2S C4S 11.7(6) .
O1S Cd3 O2S C4S -168.3(6) 2_685
O3S Cd3 O2S C4S 96.2(6) 2_685
O3S Cd3 O2S C4S -83.8(6) .
O2S Cd3 O2S C4S 91(50) 2_685
O1S Cd3 O1S C1S 173(71) 2_685
O3S Cd3 O1S C1S -121.5(10) 2_685
O3S Cd3 O1S C1S 58.5(10) .
O2S Cd3 O1S C1S 150.5(10) 2_685
O2S Cd3 O1S C1S -29.5(10) .
C17 C16 C21 C20 -2.5(10) .
C15 C16 C21 C20 -176.4(6) .
C18 C19 C20 C21 2.8(10) .
Si1 C19 C20 C21 172.7(5) .
C16 C21 C20 C19 1.0(10) .
C27 C26 C25 C24 1.3(8) .
Si1 C26 C25 C24 174.3(5) .
Cd3 O1S C1S N1S 164.4(7) .
C20 C19 C18 C17 -5.1(10) .
Si1 C19 C18 C17 -174.9(5) .
C21 C16 C17 C18 0.1(10) .
C15 C16 C17 C18 174.2(6) .
C19 C18 C17 C16 3.8(10) .
O1S C1S N1S C2S 7.4(17) .
O1S C1S N1S C3S -171.4(10) .
C13 C14 C9 C10 1.4(7) .
C13 C14 C9 C8 -175.7(4) .
C14 C9 C10 C11 -2.5(7) .
C8 C9 C10 C11 174.8(4) .
C12 C11 C10 C9 1.3(8) .
C28 C23 C24 C25 -0.7(8) .
C22 C23 C24 C25 177.1(5) .
C26 C25 C24 C23 -0.9(10) .
Cd1 O3 C8 O4 -77.2(8) 1_566
Cd1 O3 C8 C9 104.4(6) 1_566
Cd2 O4 C8 O3 7.4(5) 1_566
Cd2 O4 C8 C9 -174.2(3) 1_566
C10 C9 C8 O3 3.0(6) .
C14 C9 C8 O3 -179.8(4) .
C10 C9 C8 O4 -175.4(4) .
C14 C9 C8 O4 1.7(6) .
Cd3 O2S C4S N2S -83.8(8) .
C6S N2S C4S O2S 176.3(6) .
C5S N2S C4S O2S -5.2(10) .
C11S N4S C10S O4S 2.9(15) .
C12S N4S C10S O4S -176.3(11) .
