# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p1
_audit_block_doi                 10.5517/cc10mm5f
_database_code_depnum_ccdc_archive 'CCDC 942374'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C3CE41105B 2013
_audit_update_record             
;
2013-05-31 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Cd3 (C28 H16 O8 Si)2] [Cd (C5H9NO)2 (C4H9NO)2 (H2O)2] (C4H9NO)2'
_chemical_formula_sum            'C82 H90 Cd4 N6 O24 Si2'
_chemical_formula_weight         2049.38

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9817(19)
_cell_length_b                   14.1817(19)
_cell_length_c                   14.270(3)
_cell_angle_alpha                115.922(2)
_cell_angle_beta                 113.196(2)
_cell_angle_gamma                97.1440(10)
_cell_volume                     2183.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.6224
_cell_measurement_theta_max      29.1589

_exptl_crystal_description       Blocky
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7407
_exptl_absorpt_correction_T_max  0.8153
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22910
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8546
_reflns_number_gt                8180
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+8.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8546
_refine_ls_number_parameters     542
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.504891(17) 0.384270(17) 0.185287(18) 0.01239(6) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.5000 0.0000 0.01117(7) Uani 1 2 d S . .
Cd3 Cd 1.0000 0.5000 0.5000 0.01789(8) Uani 1 2 d S . .
Si1 Si 0.76388(6) 0.14398(7) -0.32130(7) 0.01205(16) Uani 1 1 d . . .
O2 O 0.57825(17) 0.39172(17) 0.06922(18) 0.0155(4) Uani 1 1 d . . .
O1 O 0.5167(2) 0.21903(19) 0.0284(2) 0.0231(5) Uani 1 1 d . . .
O8 O 0.5650(2) -0.43483(19) -0.6786(2) 0.0254(5) Uani 1 1 d . . .
O10S O 0.84655(19) 0.3737(2) 0.3196(2) 0.0239(5) Uani 1 1 d D . .
O1S O 1.0011(2) 0.6474(2) 0.4720(2) 0.0258(5) Uani 1 1 d . . .
O3 O 1.32815(19) 0.4030(2) -0.0464(2) 0.0267(5) Uani 1 1 d . . .
C5 C 0.7069(2) 0.1802(2) -0.2163(3) 0.0143(6) Uani 1 1 d . . .
C12 C 0.9205(2) 0.2009(3) -0.2312(3) 0.0148(6) Uani 1 1 d . . .
O5 O 0.64816(19) 0.3521(2) -0.6918(2) 0.0228(5) Uani 1 1 d . . .
C15 C 0.5864(3) 0.3199(3) -0.6583(3) 0.0174(6) Uani 1 1 d . . .
O4 O 1.32623(18) 0.3209(2) 0.0571(2) 0.0220(5) Uani 1 1 d . . .
O13 O 1.1154(2) 0.4478(2) 0.4265(2) 0.0270(5) Uani 1 1 d . . .
C2 C 0.6182(2) 0.2500(3) -0.0625(3) 0.0153(6) Uani 1 1 d . . .
C19 C 0.7173(2) 0.2116(2) -0.4098(3) 0.0151(6) Uani 1 1 d . . .
O6 O 0.48809(18) 0.3184(2) -0.6958(2) 0.0213(5) Uani 1 1 d . . .
C23 C 0.6196(2) -0.2419(3) -0.6116(3) 0.0165(6) Uani 1 1 d . . .
C1 C 0.5666(2) 0.2872(3) 0.0156(3) 0.0166(6) Uani 1 1 d . . .
C24 C 0.6760(3) -0.2057(3) -0.4900(3) 0.0168(6) Uani 1 1 d . . .
H19 H 0.6844 -0.2590 -0.4669 0.020 Uiso 1 1 calc R . .
C25 C 0.7202(2) -0.0916(3) -0.4023(3) 0.0163(6) Uani 1 1 d . . .
H20 H 0.7592 -0.0678 -0.3197 0.020 Uiso 1 1 calc R . .
C7 C 0.5951(3) 0.1362(3) -0.1368(3) 0.0186(6) Uani 1 1 d . . .
H21 H 0.5501 0.0821 -0.1347 0.022 Uiso 1 1 calc R . .
C26 C 0.7082(2) -0.0111(2) -0.4336(3) 0.0143(6) Uani 1 1 d . . .
C10 C 1.0945(3) 0.3570(3) -0.1230(3) 0.0202(6) Uani 1 1 d . . .
H23 H 1.1321 0.4313 -0.0983 0.024 Uiso 1 1 calc R . .
N2S N 1.1997(3) 0.4255(2) 0.3140(3) 0.0300(7) Uani 1 1 d D . .
C20 C 0.6111(3) 0.2191(3) -0.4471(3) 0.0218(7) Uani 1 1 d . . .
H25 H 0.5669 0.1998 -0.4174 0.026 Uiso 1 1 calc R . .
C14 C 1.0989(3) 0.1850(3) -0.1320(3) 0.0214(7) Uani 1 1 d . . .
H26 H 1.1395 0.1421 -0.1102 0.026 Uiso 1 1 calc R . .
C6 C 0.6379(3) 0.1017(3) -0.2144(3) 0.0178(6) Uani 1 1 d . . .
H27 H 0.6198 0.0238 -0.2667 0.021 Uiso 1 1 calc R . .
O7 O 0.5386(2) -0.3862(2) -0.8136(2) 0.0325(6) Uani 1 1 d . . .
C17 C 0.7391(3) 0.2779(3) -0.5336(3) 0.0186(6) Uani 1 1 d . . .
H29 H 0.7837 0.2987 -0.5622 0.022 Uiso 1 1 calc R . .
C8 C 1.2813(2) 0.3440(3) -0.0217(3) 0.0177(6) Uani 1 1 d . . .
C28 C 0.6082(3) -0.1634(3) -0.6442(3) 0.0200(6) Uani 1 1 d . . .
H31 H 0.5706 -0.1875 -0.7270 0.024 Uiso 1 1 calc R . .
C22 C 0.5700(3) -0.3645(3) -0.7094(3) 0.0192(6) Uani 1 1 d . . .
C1S C 0.9289(3) 0.6787(3) 0.4210(3) 0.0233(7) Uani 1 1 d . . .
C9 C 1.1556(2) 0.2940(3) -0.0938(3) 0.0168(6) Uani 1 1 d . . .
C27 C 0.6514(3) -0.0499(3) -0.5567(3) 0.0188(6) Uani 1 1 d . . .
H35 H 0.6423 0.0027 -0.5806 0.023 Uiso 1 1 calc R . .
C13 C 0.9832(3) 0.1382(3) -0.2022(3) 0.0205(6) Uani 1 1 d . . .
H37 H 0.9461 0.0624 -0.2309 0.025 Uiso 1 1 calc R . .
C16 C 0.6326(3) 0.2831(3) -0.5713(3) 0.0174(6) Uani 1 1 d . . .
C5S C 1.1163(3) 0.4382(2) 0.3358(3) 0.0249(7) Uani 1 1 d D . .
C21 C 0.5694(3) 0.2542(3) -0.5267(3) 0.0235(7) Uani 1 1 d . . .
H40 H 0.4972 0.2586 -0.5509 0.028 Uiso 1 1 calc R . .
C3 C 0.6869(3) 0.3292(3) -0.0627(3) 0.0198(6) Uani 1 1 d . . .
H41 H 0.7034 0.4069 -0.0115 0.024 Uiso 1 1 calc R . .
N1S N 0.9498(3) 0.7888(3) 0.4659(3) 0.0290(7) Uani 1 1 d . . .
C4 C 0.7315(3) 0.2945(3) -0.1381(3) 0.0211(7) Uani 1 1 d . . .
H43 H 0.7797 0.3493 -0.1366 0.025 Uiso 1 1 calc R . .
C9S C 1.3035(3) 0.4264(3) 0.3942(4) 0.0354(9) Uani 1 1 d . . .
H44A H 1.3012 0.4335 0.4647 0.053 Uiso 1 1 calc R . .
H44B H 1.3654 0.4902 0.4204 0.053 Uiso 1 1 calc R . .
H44C H 1.3143 0.3563 0.3519 0.053 Uiso 1 1 calc R . .
C2S C 0.8189(3) 0.5941(3) 0.3121(3) 0.0306(8) Uani 1 1 d . . .
H47A H 0.8273 0.5220 0.2716 0.046 Uiso 1 1 calc R . .
H47B H 0.7933 0.6204 0.2567 0.046 Uiso 1 1 calc R . .
H47C H 0.7640 0.5846 0.3369 0.046 Uiso 1 1 calc R . .
C6S C 1.0224(3) 0.4326(3) 0.2314(3) 0.0330(8) Uani 1 1 d D . .
H48A H 1.0074 0.5035 0.2579 0.040 Uiso 1 1 calc R . .
H48B H 0.9533 0.3696 0.1940 0.040 Uiso 1 1 calc R . .
C18 C 0.7801(3) 0.2423(3) -0.4545(3) 0.0183(6) Uani 1 1 d . . .
H52 H 0.8526 0.2387 -0.4299 0.022 Uiso 1 1 calc R . .
C3S C 1.0510(4) 0.8712(3) 0.5804(4) 0.0417(10) Uani 1 1 d . . .
H53A H 1.0841 0.8341 0.6219 0.063 Uiso 1 1 calc R . .
H53B H 1.0323 0.9301 0.6309 0.063 Uiso 1 1 calc R . .
H53C H 1.1043 0.9049 0.5653 0.063 Uiso 1 1 calc R . .
C11 C 0.9791(3) 0.3117(3) -0.1880(3) 0.0187(6) Uani 1 1 d . . .
H54 H 0.9386 0.3571 -0.2037 0.022 Uiso 1 1 calc R . .
C4S C 0.8797(4) 0.8363(4) 0.4072(4) 0.0374(9) Uani 1 1 d . . .
H55A H 0.8130 0.7755 0.3327 0.056 Uiso 1 1 calc R . .
H55B H 0.9214 0.8789 0.3882 0.056 Uiso 1 1 calc R . .
H55C H 0.8575 0.8863 0.4613 0.056 Uiso 1 1 calc R . .
C7S C 1.0647(4) 0.4144(4) 0.1441(4) 0.0580(14) Uani 1 1 d D . .
H57A H 1.0143 0.3430 0.0661 0.070 Uiso 1 1 calc R . .
H57B H 1.0679 0.4765 0.1296 0.070 Uiso 1 1 calc R . .
C8S C 1.1771(4) 0.4104(3) 0.1990(4) 0.0529(12) Uani 1 1 d D . .
H58A H 1.1793 0.3373 0.1469 0.064 Uiso 1 1 calc R . .
H58B H 1.2330 0.4711 0.2109 0.064 Uiso 1 1 calc R . .
H15 H 0.839(4) 0.2980(13) 0.269(4) 0.072(18) Uiso 1 1 d D . .
H17 H 0.7732(19) 0.355(3) 0.309(5) 0.081(19) Uiso 1 1 d D . .
O11S O 0.8724(7) 0.1920(6) 0.1700(7) 0.0340(12) Uani 0.477(9) 1 d P A 1
N11S N 0.7203(6) 0.0278(5) 0.0513(6) 0.0340(12) Uani 0.477(9) 1 d PD A 1
C11S C 0.8195(7) 0.0955(7) 0.0812(7) 0.0340(12) Uani 0.477(9) 1 d PD A 1
C12S C 0.8398(8) 0.0313(8) -0.0213(7) 0.0340(12) Uani 0.477(9) 1 d PD A 1
H12A H 0.9106 0.0756 -0.0047 0.051 Uiso 0.477(9) 1 calc PR A 1
H12B H 0.7790 0.0171 -0.0963 0.051 Uiso 0.477(9) 1 calc PR A 1
H12C H 0.8431 -0.0403 -0.0295 0.051 Uiso 0.477(9) 1 calc PR A 1
C13S C 0.6660(14) 0.0600(12) 0.1177(15) 0.0340(12) Uani 0.477(9) 1 d PD A 1
H13A H 0.7160 0.1309 0.1947 0.051 Uiso 0.477(9) 1 calc PR A 1
H13B H 0.6453 0.0017 0.1329 0.051 Uiso 0.477(9) 1 calc PR A 1
H13C H 0.5987 0.0700 0.0721 0.051 Uiso 0.477(9) 1 calc PR A 1
C14S C 0.6670(8) -0.0741(6) -0.0610(7) 0.0340(12) Uani 0.477(9) 1 d PD A 1
H14A H 0.7184 -0.0861 -0.0922 0.051 Uiso 0.477(9) 1 calc PR A 1
H14B H 0.6009 -0.0710 -0.1176 0.051 Uiso 0.477(9) 1 calc PR A 1
H14C H 0.6444 -0.1360 -0.0515 0.051 Uiso 0.477(9) 1 calc PR A 1
O21S O 0.8567(7) 0.1768(6) 0.1849(7) 0.0430(13) Uani 0.523(9) 1 d P A 2
N21S N 0.7715(6) 0.0097(6) 0.0095(6) 0.0430(13) Uani 0.523(9) 1 d P A 2
C21S C 0.7709(8) 0.0883(8) 0.1044(8) 0.0430(13) Uani 0.523(9) 1 d P A 2
C23S C 0.8718(8) 0.0378(9) -0.0004(8) 0.0430(13) Uani 0.523(9) 1 d P A 2
H23A H 0.9276 0.1093 0.0724 0.064 Uiso 0.523(9) 1 calc PR A 2
H23B H 0.8508 0.0443 -0.0709 0.064 Uiso 0.523(9) 1 calc PR A 2
H23C H 0.9031 -0.0217 -0.0094 0.064 Uiso 0.523(9) 1 calc PR A 2
C22S C 0.6723(15) 0.0731(12) 0.1271(16) 0.0430(13) Uani 0.523(9) 1 d P A 2
H22A H 0.6890 0.1403 0.2019 0.064 Uiso 0.523(9) 1 calc PR A 2
H22B H 0.6610 0.0075 0.1342 0.064 Uiso 0.523(9) 1 calc PR A 2
H22C H 0.6046 0.0620 0.0597 0.064 Uiso 0.523(9) 1 calc PR A 2
C24S C 0.6799(8) -0.0934(8) -0.0901(9) 0.0430(13) Uani 0.523(9) 1 d P A 2
H24A H 0.6177 -0.1000 -0.0749 0.064 Uiso 0.523(9) 1 calc PR A 2
H24B H 0.7040 -0.1573 -0.0988 0.064 Uiso 0.523(9) 1 calc PR A 2
H24C H 0.6559 -0.0930 -0.1644 0.064 Uiso 0.523(9) 1 calc PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O4 2.191(2) 1_455 ?
Cd1 O8 2.210(2) 1_566 ?
Cd1 O2 2.296(2) . ?
Cd1 O6 2.335(2) 1_556 ?
Cd1 O5 2.335(2) 1_556 ?
Cd1 O1 2.516(2) . ?
Cd1 C15 2.674(3) 1_556 ?
Cd1 C1 2.744(3) . ?
Cd2 O7 2.207(2) 2_654 ?
Cd2 O7 2.207(2) 1_566 ?
Cd2 O3 2.288(2) 2_765 ?
Cd2 O3 2.288(2) 1_455 ?
Cd2 O2 2.329(2) . ?
Cd2 O2 2.329(2) 2_665 ?
Cd3 O10S 2.259(2) 2_766 ?
Cd3 O10S 2.259(2) . ?
Cd3 O13 2.282(2) . ?
Cd3 O13 2.282(2) 2_766 ?
Cd3 O1S 2.292(2) . ?
Cd3 O1S 2.292(2) 2_766 ?
Si1 C19 1.872(3) . ?
Si1 C5 1.873(3) . ?
Si1 C26 1.876(3) . ?
Si1 C12 1.880(3) . ?
O2 C1 1.288(4) . ?
O1 C1 1.242(4) . ?
O8 C22 1.259(4) . ?
O8 Cd1 2.210(2) 1_544 ?
O10S H15 0.9599(10) . ?
O10S H17 0.9599(10) . ?
O1S C1S 1.249(4) . ?
O3 C8 1.248(4) . ?
O3 Cd2 2.288(2) 1_655 ?
C5 C6 1.397(4) . ?
C5 C4 1.403(4) . ?
C12 C11 1.398(4) . ?
C12 C13 1.400(4) . ?
O5 C15 1.266(4) . ?
O5 Cd1 2.335(2) 1_554 ?
C15 O6 1.257(4) . ?
C15 C16 1.501(4) . ?
C15 Cd1 2.674(3) 1_554 ?
O4 C8 1.258(4) . ?
O4 Cd1 2.191(2) 1_655 ?
O13 C5S 1.245(4) . ?
C2 C3 1.385(4) . ?
C2 C7 1.392(4) . ?
C2 C1 1.502(4) . ?
C19 C18 1.398(4) . ?
C19 C20 1.403(4) . ?
O6 Cd1 2.335(2) 1_554 ?
C23 C28 1.385(5) . ?
C23 C24 1.392(4) . ?
C23 C22 1.506(4) . ?
C24 C25 1.393(4) . ?
C24 H19 0.9500 . ?
C25 C26 1.401(4) . ?
C25 H20 0.9500 . ?
C7 C6 1.395(4) . ?
C7 H21 0.9500 . ?
C26 C27 1.402(4) . ?
C10 C11 1.386(4) . ?
C10 C9 1.391(4) . ?
C10 H23 0.9500 . ?
N2S C5S 1.334(5) . ?
N2S C9S 1.445(5) . ?
N2S C8S 1.452(5) . ?
C20 C21 1.387(5) . ?
C20 H25 0.9500 . ?
C14 C9 1.390(4) . ?
C14 C13 1.391(4) . ?
C14 H26 0.9500 . ?
C6 H27 0.9500 . ?
O7 C22 1.245(4) . ?
O7 Cd2 2.207(2) 1_544 ?
C17 C18 1.384(4) . ?
C17 C16 1.394(4) . ?
C17 H29 0.9500 . ?
C8 C9 1.509(4) . ?
C28 C27 1.387(4) . ?
C28 H31 0.9500 . ?
C1S N1S 1.340(5) . ?
C1S C2S 1.500(5) . ?
C27 H35 0.9500 . ?
C13 H37 0.9500 . ?
C16 C21 1.391(5) . ?
C5S C6S 1.510(5) . ?
C21 H40 0.9500 . ?
C3 C4 1.390(4) . ?
C3 H41 0.9500 . ?
N1S C4S 1.459(5) . ?
N1S C3S 1.461(5) . ?
C4 H43 0.9500 . ?
C9S H44A 0.9800 . ?
C9S H44B 0.9800 . ?
C9S H44C 0.9800 . ?
C2S H47A 0.9800 . ?
C2S H47B 0.9800 . ?
C2S H47C 0.9800 . ?
C6S C7S 1.519(6) . ?
C6S H48A 0.9900 . ?
C6S H48B 0.9900 . ?
C18 H52 0.9500 . ?
C3S H53A 0.9800 . ?
C3S H53B 0.9800 . ?
C3S H53C 0.9800 . ?
C11 H54 0.9500 . ?
C4S H55A 0.9800 . ?
C4S H55B 0.9800 . ?
C4S H55C 0.9800 . ?
C7S C8S 1.476(7) . ?
C7S H57A 0.9900 . ?
C7S H57B 0.9900 . ?
C8S H58A 0.9900 . ?
C8S H58B 0.9900 . ?
O11S C11S 1.233(11) . ?
N11S C11S 1.368(12) . ?
N11S C13S 1.399(3) . ?
N11S C14S 1.406(3) . ?
C11S C12S 1.509(2) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
O21S C21S 1.270(12) . ?
N21S C21S 1.329(12) . ?
N21S C24S 1.443(11) . ?
N21S C23S 1.488(12) . ?
C21S C22S 1.546(16) . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?

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
O4 Cd1 O8 111.03(9) 1_455 1_566 ?
O4 Cd1 O2 100.73(8) 1_455 . ?
O8 Cd1 O2 100.13(8) 1_566 . ?
O4 Cd1 O6 96.44(8) 1_455 1_556 ?
O8 Cd1 O6 96.87(9) 1_566 1_556 ?
O2 Cd1 O6 149.54(7) . 1_556 ?
O4 Cd1 O5 145.70(8) 1_455 1_556 ?
O8 Cd1 O5 94.03(9) 1_566 1_556 ?
O2 Cd1 O5 97.26(8) . 1_556 ?
O6 Cd1 O5 56.28(8) 1_556 1_556 ?
O4 Cd1 O1 87.46(8) 1_455 . ?
O8 Cd1 O1 152.13(8) 1_566 . ?
O2 Cd1 O1 54.61(7) . . ?
O6 Cd1 O1 101.69(8) 1_556 . ?
O5 Cd1 O1 79.53(8) 1_556 . ?
O4 Cd1 C15 121.97(9) 1_455 1_556 ?
O8 Cd1 C15 96.37(9) 1_566 1_556 ?
O2 Cd1 C15 124.13(9) . 1_556 ?
O6 Cd1 C15 28.03(9) 1_556 1_556 ?
O5 Cd1 C15 28.25(9) 1_556 1_556 ?
O1 Cd1 C15 90.56(9) . 1_556 ?
O4 Cd1 C1 96.03(9) 1_455 . ?
O8 Cd1 C1 126.62(9) 1_566 . ?
O2 Cd1 C1 27.84(8) . . ?
O6 Cd1 C1 125.64(9) 1_556 . ?
O5 Cd1 C1 86.52(9) 1_556 . ?
O1 Cd1 C1 26.86(8) . . ?
C15 Cd1 C1 107.17(9) 1_556 . ?
O7 Cd2 O7 180.0(2) 2_654 1_566 ?
O7 Cd2 O3 89.75(10) 2_654 2_765 ?
O7 Cd2 O3 90.25(10) 1_566 2_765 ?
O7 Cd2 O3 90.25(10) 2_654 1_455 ?
O7 Cd2 O3 89.75(10) 1_566 1_455 ?
O3 Cd2 O3 180.00(15) 2_765 1_455 ?
O7 Cd2 O2 93.95(8) 2_654 . ?
O7 Cd2 O2 86.05(8) 1_566 . ?
O3 Cd2 O2 89.23(8) 2_765 . ?
O3 Cd2 O2 90.77(8) 1_455 . ?
O7 Cd2 O2 86.05(8) 2_654 2_665 ?
O7 Cd2 O2 93.95(8) 1_566 2_665 ?
O3 Cd2 O2 90.77(8) 2_765 2_665 ?
O3 Cd2 O2 89.23(8) 1_455 2_665 ?
O2 Cd2 O2 180.0 . 2_665 ?
O10S Cd3 O10S 179.999(1) 2_766 . ?
O10S Cd3 O13 88.03(9) 2_766 . ?
O10S Cd3 O13 91.97(9) . . ?
O10S Cd3 O13 91.97(9) 2_766 2_766 ?
O10S Cd3 O13 88.03(9) . 2_766 ?
O13 Cd3 O13 179.998(1) . 2_766 ?
O10S Cd3 O1S 84.81(9) 2_766 . ?
O10S Cd3 O1S 95.19(9) . . ?
O13 Cd3 O1S 94.77(9) . . ?
O13 Cd3 O1S 85.23(9) 2_766 . ?
O10S Cd3 O1S 95.19(9) 2_766 2_766 ?
O10S Cd3 O1S 84.81(9) . 2_766 ?
O13 Cd3 O1S 85.23(9) . 2_766 ?
O13 Cd3 O1S 94.77(9) 2_766 2_766 ?
O1S Cd3 O1S 179.999(1) . 2_766 ?
C19 Si1 C5 108.31(13) . . ?
C19 Si1 C26 106.61(13) . . ?
C5 Si1 C26 112.08(13) . . ?
C19 Si1 C12 108.99(14) . . ?
C5 Si1 C12 109.39(13) . . ?
C26 Si1 C12 111.34(13) . . ?
C1 O2 Cd1 95.82(18) . . ?
C1 O2 Cd2 132.63(19) . . ?
Cd1 O2 Cd2 104.49(8) . . ?
C1 O1 Cd1 86.84(18) . . ?
C22 O8 Cd1 119.6(2) . 1_544 ?
Cd3 O10S H15 124(3) . . ?
Cd3 O10S H17 123(3) . . ?
H15 O10S H17 95.4(3) . . ?
C1S O1S Cd3 135.8(2) . . ?
C8 O3 Cd2 142.4(2) . 1_655 ?
C6 C5 C4 117.9(3) . . ?
C6 C5 Si1 124.7(2) . . ?
C4 C5 Si1 117.3(2) . . ?
C11 C12 C13 117.2(3) . . ?
C11 C12 Si1 119.6(2) . . ?
C13 C12 Si1 123.2(2) . . ?
C15 O5 Cd1 90.93(18) . 1_554 ?
O6 C15 O5 121.6(3) . . ?
O6 C15 C16 119.6(3) . . ?
O5 C15 C16 118.8(3) . . ?
O6 C15 Cd1 60.81(16) . 1_554 ?
O5 C15 Cd1 60.83(16) . 1_554 ?
C16 C15 Cd1 179.4(2) . 1_554 ?
C8 O4 Cd1 126.1(2) . 1_655 ?
C5S O13 Cd3 130.7(2) . . ?
C3 C2 C7 119.9(3) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 120.2(3) . . ?
C18 C19 C20 117.5(3) . . ?
C18 C19 Si1 121.4(2) . . ?
C20 C19 Si1 120.5(2) . . ?
C15 O6 Cd1 91.16(18) . 1_554 ?
C28 C23 C24 119.4(3) . . ?
C28 C23 C22 118.8(3) . . ?
C24 C23 C22 121.8(3) . . ?
O1 C1 O2 122.3(3) . . ?
O1 C1 C2 120.4(3) . . ?
O2 C1 C2 117.3(3) . . ?
O1 C1 Cd1 66.30(16) . . ?
O2 C1 Cd1 56.35(15) . . ?
C2 C1 Cd1 170.6(2) . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H19 120.0 . . ?
C25 C24 H19 120.0 . . ?
C24 C25 C26 121.3(3) . . ?
C24 C25 H20 119.3 . . ?
C26 C25 H20 119.3 . . ?
C2 C7 C6 120.0(3) . . ?
C2 C7 H21 120.0 . . ?
C6 C7 H21 120.0 . . ?
C25 C26 C27 117.4(3) . . ?
C25 C26 Si1 124.1(2) . . ?
C27 C26 Si1 118.6(2) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H23 119.9 . . ?
C9 C10 H23 119.9 . . ?
C5S N2S C9S 125.1(3) . . ?
C5S N2S C8S 113.2(3) . . ?
C9S N2S C8S 121.8(3) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H25 119.4 . . ?
C19 C20 H25 119.4 . . ?
C9 C14 C13 120.5(3) . . ?
C9 C14 H26 119.7 . . ?
C13 C14 H26 119.7 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H27 119.6 . . ?
C7 C6 H27 119.6 . . ?
C22 O7 Cd2 150.7(2) . 1_544 ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H29 120.0 . . ?
C16 C17 H29 120.0 . . ?
O3 C8 O4 127.8(3) . . ?
O3 C8 C9 116.9(3) . . ?
O4 C8 C9 115.3(3) . . ?
C23 C28 C27 120.4(3) . . ?
C23 C28 H31 119.8 . . ?
C27 C28 H31 119.8 . . ?
O7 C22 O8 126.3(3) . . ?
O7 C22 C23 116.2(3) . . ?
O8 C22 C23 117.5(3) . . ?
O1S C1S N1S 119.4(3) . . ?
O1S C1S C2S 120.3(3) . . ?
N1S C1S C2S 120.2(3) . . ?
C14 C9 C10 118.9(3) . . ?
C14 C9 C8 120.9(3) . . ?
C10 C9 C8 120.2(3) . . ?
C28 C27 C26 121.4(3) . . ?
C28 C27 H35 119.3 . . ?
C26 C27 H35 119.3 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H37 119.4 . . ?
C12 C13 H37 119.4 . . ?
C21 C16 C17 119.2(3) . . ?
C21 C16 C15 120.1(3) . . ?
C17 C16 C15 120.7(3) . . ?
O13 C5S N2S 124.3(3) . . ?
O13 C5S C6S 126.0(3) . . ?
N2S C5S C6S 109.6(3) . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 H40 119.8 . . ?
C16 C21 H40 119.8 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H41 120.1 . . ?
C4 C3 H41 120.1 . . ?
C1S N1S C4S 125.0(3) . . ?
C1S N1S C3S 120.1(3) . . ?
C4S N1S C3S 114.9(3) . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H43 119.3 . . ?
C5 C4 H43 119.3 . . ?
N2S C9S H44A 109.5 . . ?
N2S C9S H44B 109.5 . . ?
H44A C9S H44B 109.5 . . ?
N2S C9S H44C 109.5 . . ?
H44A C9S H44C 109.5 . . ?
H44B C9S H44C 109.5 . . ?
C1S C2S H47A 109.5 . . ?
C1S C2S H47B 109.5 . . ?
H47A C2S H47B 109.5 . . ?
C1S C2S H47C 109.5 . . ?
H47A C2S H47C 109.5 . . ?
H47B C2S H47C 109.5 . . ?
C5S C6S C7S 104.0(3) . . ?
C5S C6S H48A 111.0 . . ?
C7S C6S H48A 111.0 . . ?
C5S C6S H48B 111.0 . . ?
C7S C6S H48B 111.0 . . ?
H48A C6S H48B 109.0 . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H52 119.2 . . ?
C19 C18 H52 119.2 . . ?
N1S C3S H53A 109.5 . . ?
N1S C3S H53B 109.5 . . ?
H53A C3S H53B 109.5 . . ?
N1S C3S H53C 109.5 . . ?
H53A C3S H53C 109.5 . . ?
H53B C3S H53C 109.5 . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H54 119.1 . . ?
C12 C11 H54 119.1 . . ?
N1S C4S H55A 109.5 . . ?
N1S C4S H55B 109.5 . . ?
H55A C4S H55B 109.5 . . ?
N1S C4S H55C 109.5 . . ?
H55A C4S H55C 109.5 . . ?
H55B C4S H55C 109.5 . . ?
C8S C7S C6S 107.4(4) . . ?
C8S C7S H57A 110.2 . . ?
C6S C7S H57A 110.2 . . ?
C8S C7S H57B 110.2 . . ?
C6S C7S H57B 110.2 . . ?
H57A C7S H57B 108.5 . . ?
N2S C8S C7S 105.8(4) . . ?
N2S C8S H58A 110.6 . . ?
C7S C8S H58A 110.6 . . ?
N2S C8S H58B 110.6 . . ?
C7S C8S H58B 110.6 . . ?
H58A C8S H58B 108.7 . . ?
C11S N11S C13S 124.0(8) . . ?
C11S N11S C14S 115.4(7) . . ?
C13S N11S C14S 120.2(9) . . ?
O11S C11S N11S 124.4(8) . . ?
O11S C11S C12S 129.7(9) . . ?
N11S C11S C12S 105.6(7) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N11S C13S H13A 109.5 . . ?
N11S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
N11S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
N11S C14S H14A 109.5 . . ?
N11S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
N11S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C21S N21S C24S 126.2(8) . . ?
C21S N21S C23S 116.0(8) . . ?
C24S N21S C23S 117.4(7) . . ?
O21S C21S N21S 119.9(9) . . ?
O21S C21S C22S 117.3(9) . . ?
N21S C21S C22S 122.6(9) . . ?
N21S C23S H23A 109.5 . . ?
N21S C23S H23B 109.5 . . ?
H23A C23S H23B 109.5 . . ?
N21S C23S H23C 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
C21S C22S H22A 109.5 . . ?
C21S C22S H22B 109.5 . . ?
H22A C22S H22B 109.5 . . ?
C21S C22S H22C 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
N21S C24S H24A 109.5 . . ?
N21S C24S H24B 109.5 . . ?
H24A C24S H24B 109.5 . . ?
N21S C24S H24C 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cd1 O2 C1 -82.53(18) 1_455 . . . ?
O8 Cd1 O2 C1 163.58(17) 1_566 . . . ?
O6 Cd1 O2 C1 40.7(2) 1_556 . . . ?
O5 Cd1 O2 C1 68.14(18) 1_556 . . . ?
O1 Cd1 O2 C1 -3.48(16) . . . . ?
C15 Cd1 O2 C1 58.7(2) 1_556 . . . ?
O4 Cd1 O2 Cd2 54.31(10) 1_455 . . . ?
O8 Cd1 O2 Cd2 -59.58(10) 1_566 . . . ?
O6 Cd1 O2 Cd2 177.50(12) 1_556 . . . ?
O5 Cd1 O2 Cd2 -155.02(9) 1_556 . . . ?
O1 Cd1 O2 Cd2 133.36(12) . . . . ?
C15 Cd1 O2 Cd2 -164.48(9) 1_556 . . . ?
C1 Cd1 O2 Cd2 136.8(2) . . . . ?
O7 Cd2 O2 C1 -23.1(3) 2_654 . . . ?
O7 Cd2 O2 C1 156.9(3) 1_566 . . . ?
O3 Cd2 O2 C1 -112.8(3) 2_765 . . . ?
O3 Cd2 O2 C1 67.2(3) 1_455 . . . ?
O2 Cd2 O2 C1 -33(83) 2_665 . . . ?
O7 Cd2 O2 Cd1 -135.39(10) 2_654 . . . ?
O7 Cd2 O2 Cd1 44.61(10) 1_566 . . . ?
O3 Cd2 O2 Cd1 134.91(10) 2_765 . . . ?
O3 Cd2 O2 Cd1 -45.09(10) 1_455 . . . ?
O2 Cd2 O2 Cd1 -145(83) 2_665 . . . ?
O4 Cd1 O1 C1 108.67(19) 1_455 . . . ?
O8 Cd1 O1 C1 -24.5(3) 1_566 . . . ?
O2 Cd1 O1 C1 3.60(17) . . . . ?
O6 Cd1 O1 C1 -155.27(18) 1_556 . . . ?
O5 Cd1 O1 C1 -103.21(19) 1_556 . . . ?
C15 Cd1 O1 C1 -129.35(19) 1_556 . . . ?
O10S Cd3 O1S C1S -145.4(3) 2_766 . . . ?
O10S Cd3 O1S C1S 34.6(3) . . . . ?
O13 Cd3 O1S C1S 127.0(3) . . . . ?
O13 Cd3 O1S C1S -53.0(3) 2_766 . . . ?
O1S Cd3 O1S C1S 104(17) 2_766 . . . ?
C19 Si1 C5 C6 121.9(3) . . . . ?
C26 Si1 C5 C6 4.6(3) . . . . ?
C12 Si1 C5 C6 -119.4(3) . . . . ?
C19 Si1 C5 C4 -55.0(3) . . . . ?
C26 Si1 C5 C4 -172.3(2) . . . . ?
C12 Si1 C5 C4 63.7(3) . . . . ?
C19 Si1 C12 C11 32.3(3) . . . . ?
C5 Si1 C12 C11 -85.9(3) . . . . ?
C26 Si1 C12 C11 149.7(2) . . . . ?
C19 Si1 C12 C13 -149.0(3) . . . . ?
C5 Si1 C12 C13 92.7(3) . . . . ?
C26 Si1 C12 C13 -31.7(3) . . . . ?
Cd1 O5 C15 O6 -0.7(3) 1_554 . . . ?
Cd1 O5 C15 C16 179.5(2) 1_554 . . . ?
O10S Cd3 O13 C5S -128.6(3) 2_766 . . . ?
O10S Cd3 O13 C5S 51.4(3) . . . . ?
O13 Cd3 O13 C5S 144(13) 2_766 . . . ?
O1S Cd3 O13 C5S -44.0(3) . . . . ?
O1S Cd3 O13 C5S 136.0(3) 2_766 . . . ?
C5 Si1 C19 C18 152.0(2) . . . . ?
C26 Si1 C19 C18 -87.2(3) . . . . ?
C12 Si1 C19 C18 33.1(3) . . . . ?
C5 Si1 C19 C20 -36.7(3) . . . . ?
C26 Si1 C19 C20 84.1(3) . . . . ?
C12 Si1 C19 C20 -155.6(3) . . . . ?
O5 C15 O6 Cd1 0.7(3) . . . 1_554 ?
C16 C15 O6 Cd1 -179.5(3) . . . 1_554 ?
Cd1 O1 C1 O2 -6.2(3) . . . . ?
Cd1 O1 C1 C2 172.6(3) . . . . ?
Cd1 O2 C1 O1 6.8(3) . . . . ?
Cd2 O2 C1 O1 -109.0(3) . . . . ?
Cd1 O2 C1 C2 -172.0(2) . . . . ?
Cd2 O2 C1 C2 72.2(3) . . . . ?
Cd2 O2 C1 Cd1 -115.8(2) . . . . ?
C3 C2 C1 O1 -170.8(3) . . . . ?
C7 C2 C1 O1 10.7(4) . . . . ?
C3 C2 C1 O2 8.0(4) . . . . ?
C7 C2 C1 O2 -170.4(3) . . . . ?
C3 C2 C1 Cd1 -37.4(14) . . . . ?
C7 C2 C1 Cd1 144.2(12) . . . . ?
O4 Cd1 C1 O1 -72.12(19) 1_455 . . . ?
O8 Cd1 C1 O1 166.00(17) 1_566 . . . ?
O2 Cd1 C1 O1 -173.7(3) . . . . ?
O6 Cd1 C1 O1 30.3(2) 1_556 . . . ?
O5 Cd1 C1 O1 73.56(18) 1_556 . . . ?
C15 Cd1 C1 O1 54.0(2) 1_556 . . . ?
O4 Cd1 C1 O2 101.60(17) 1_455 . . . ?
O8 Cd1 C1 O2 -20.3(2) 1_566 . . . ?
O6 Cd1 C1 O2 -156.02(15) 1_556 . . . ?
O5 Cd1 C1 O2 -112.73(17) 1_556 . . . ?
O1 Cd1 C1 O2 173.7(3) . . . . ?
C15 Cd1 C1 O2 -132.26(17) 1_556 . . . ?
O4 Cd1 C1 C2 151.0(13) 1_455 . . . ?
O8 Cd1 C1 C2 29.2(13) 1_566 . . . ?
O2 Cd1 C1 C2 49.4(12) . . . . ?
O6 Cd1 C1 C2 -106.6(13) 1_556 . . . ?
O5 Cd1 C1 C2 -63.3(13) 1_556 . . . ?
O1 Cd1 C1 C2 -136.8(14) . . . . ?
C15 Cd1 C1 C2 -82.8(13) 1_556 . . . ?
C28 C23 C24 C25 0.2(5) . . . . ?
C22 C23 C24 C25 -179.7(3) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C3 C2 C7 C6 -2.2(5) . . . . ?
C1 C2 C7 C6 176.2(3) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C24 C25 C26 Si1 179.4(2) . . . . ?
C19 Si1 C26 C25 -176.4(2) . . . . ?
C5 Si1 C26 C25 -58.1(3) . . . . ?
C12 Si1 C26 C25 64.8(3) . . . . ?
C19 Si1 C26 C27 3.9(3) . . . . ?
C5 Si1 C26 C27 122.2(2) . . . . ?
C12 Si1 C26 C27 -114.9(2) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
Si1 C19 C20 C21 -170.8(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
Si1 C5 C6 C7 -177.0(2) . . . . ?
C2 C7 C6 C5 2.0(5) . . . . ?
Cd2 O3 C8 O4 4.4(6) 1_655 . . . ?
Cd2 O3 C8 C9 -175.8(2) 1_655 . . . ?
Cd1 O4 C8 O3 3.2(5) 1_655 . . . ?
Cd1 O4 C8 C9 -176.63(19) 1_655 . . . ?
C24 C23 C28 C27 -0.8(5) . . . . ?
C22 C23 C28 C27 179.1(3) . . . . ?
Cd2 O7 C22 O8 -24.0(7) 1_544 . . . ?
Cd2 O7 C22 C23 155.5(4) 1_544 . . . ?
Cd1 O8 C22 O7 3.9(5) 1_544 . . . ?
Cd1 O8 C22 C23 -175.51(19) 1_544 . . . ?
C28 C23 C22 O7 12.0(4) . . . . ?
C24 C23 C22 O7 -168.1(3) . . . . ?
C28 C23 C22 O8 -168.5(3) . . . . ?
C24 C23 C22 O8 11.4(4) . . . . ?
Cd3 O1S C1S N1S 147.9(3) . . . . ?
Cd3 O1S C1S C2S -30.8(5) . . . . ?
C13 C14 C9 C10 2.3(5) . . . . ?
C13 C14 C9 C8 -177.7(3) . . . . ?
C11 C10 C9 C14 0.8(5) . . . . ?
C11 C10 C9 C8 -179.3(3) . . . . ?
O3 C8 C9 C14 139.9(3) . . . . ?
O4 C8 C9 C14 -40.3(4) . . . . ?
O3 C8 C9 C10 -40.1(4) . . . . ?
O4 C8 C9 C10 139.8(3) . . . . ?
C23 C28 C27 C26 0.5(5) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
Si1 C26 C27 C28 -180.0(2) . . . . ?
C9 C14 C13 C12 -3.1(5) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
Si1 C12 C13 C14 -177.9(3) . . . . ?
C18 C17 C16 C21 1.2(5) . . . . ?
C18 C17 C16 C15 -179.1(3) . . . . ?
O6 C15 C16 C21 -4.0(5) . . . . ?
O5 C15 C16 C21 175.8(3) . . . . ?
Cd1 C15 C16 C21 -139(27) 1_554 . . . ?
O6 C15 C16 C17 176.3(3) . . . . ?
O5 C15 C16 C17 -3.9(5) . . . . ?
Cd1 C15 C16 C17 41(28) 1_554 . . . ?
Cd3 O13 C5S N2S 167.93(18) . . . . ?
Cd3 O13 C5S C6S -15.7(4) . . . . ?
C9S N2S C5S O13 -3.2(4) . . . . ?
C8S N2S C5S O13 177.0(3) . . . . ?
C9S N2S C5S C6S 179.9(3) . . . . ?
C8S N2S C5S C6S 0.1(5) . . . . ?
C19 C20 C21 C16 -0.1(5) . . . . ?
C17 C16 C21 C20 -1.0(5) . . . . ?
C15 C16 C21 C20 179.4(3) . . . . ?
C7 C2 C3 C4 0.6(5) . . . . ?
C1 C2 C3 C4 -177.8(3) . . . . ?
O1S C1S N1S C4S 171.7(3) . . . . ?
C2S C1S N1S C4S -9.6(5) . . . . ?
O1S C1S N1S C3S -6.5(5) . . . . ?
C2S C1S N1S C3S 172.2(3) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C6 C5 C4 C3 -1.4(5) . . . . ?
Si1 C5 C4 C3 175.7(3) . . . . ?
O13 C5S C6S C7S -176.8(3) . . . . ?
N2S C5S C6S C7S 0.06(2) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C20 C19 C18 C17 -0.6(5) . . . . ?
Si1 C19 C18 C17 170.9(2) . . . . ?
C9 C10 C11 C12 -3.2(5) . . . . ?
C13 C12 C11 C10 2.4(5) . . . . ?
Si1 C12 C11 C10 -178.9(2) . . . . ?
C5S C6S C7S C8S -0.1(5) . . . . ?
C5S N2S C8S C7S -0.1(5) . . . . ?
C9S N2S C8S C7S -180.0(3) . . . . ?
C6S C7S C8S N2S 0.1(5) . . . . ?
C13S N11S C11S O11S 0.4(17) . . . . ?
C14S N11S C11S O11S 172.7(9) . . . . ?
C13S N11S C11S C12S -174.3(12) . . . . ?
C14S N11S C11S C12S -2.0(10) . . . . ?
C24S N21S C21S O21S -178.4(9) . . . . ?
C23S N21S C21S O21S -5.8(13) . . . . ?
C24S N21S C21S C22S 6.5(17) . . . . ?
C23S N21S C21S C22S 179.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         3.133
_refine_diff_density_min         -2.367
_refine_diff_density_rms         0.098
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p1
_audit_block_doi                 10.5517/cc10mm6g
_database_code_depnum_ccdc_archive 'CCDC 942375'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C3CE41105B 2013
_audit_update_record             
;
2013-07-30 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.875(7)
_cell_length_b                   14.072(7)
_cell_length_c                   14.208(7)
_cell_angle_alpha                116.300(5)
_cell_angle_beta                 109.724(5)
_cell_angle_gamma                101.428(5)
_cell_volume                     2133.1(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      2.5214
_cell_measurement_theta_max      28.7678

_exptl_crystal_description       Blocky
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_T_max  0.7357
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23787
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.00
_reflns_number_total             9199
_reflns_number_gt                8115
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0442P)²+13.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9199
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.0000 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 . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 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_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
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_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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.280
_refine_diff_density_min         -2.316
_refine_diff_density_rms         0.131
