#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/70/4317099.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_4317099
loop_
_publ_author_name
'Carlo Di Iulio'
'Matthew D. Jones'
'Mary F. Mahon'
'David C. Apperley'
_publ_contact_author
;       Matthew D Jones
        University of Bath
        Department of Chemistry
        Bath, BA2 7AY
        United Kingdom
;
_publ_contact_author_email       mj205@bath.ac.uk
_publ_contact_author_fax         '# 44 1225 82 6231'
_publ_contact_author_phone       '# 44 1225 38 4908'
_publ_section_title
;
 Zinc(II) Silsesquioxane Complexes and Their Application for the
 Ring-Opening Polymerization of rac-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10232
_journal_page_last               10234
_journal_paper_doi               10.1021/ic101809r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C38 H74 N O13 Si8 Zn0.5'
_chemical_formula_weight         1010.39
_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                107.998(1)
_cell_angle_beta                 98.256(1)
_cell_angle_gamma                92.026(1)
_cell_formula_units_Z            4
_cell_length_a                   10.8690(1)
_cell_length_b                   19.6260(3)
_cell_length_c                   28.1330(4)
_cell_measurement_reflns_used    82065
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.51
_cell_volume                     5628.09(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            85721
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.9564
_exptl_absorpt_correction_T_min  0.9153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1493
_refine_ls_number_reflns         25440
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1174P)²+6.5636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                15143
_reflns_number_total             25440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101809r_si_003_3.cif
_cod_data_source_block           Zn(1a)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C38 H74 N O13 Si8 Zn0.50'
_cod_database_code               4317099
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34366(5) 0.58253(2) 0.07553(2) 0.05072(17) Uani 1 1 d . . .
Si1 Si 0.59985(10) 0.85827(5) 0.12868(4) 0.0326(2) Uani 1 1 d . . .
Si2 Si 0.32384(10) 0.90463(5) 0.12450(4) 0.0318(2) Uani 1 1 d . . .
Si3 Si 0.42475(9) 1.06189(5) 0.14293(4) 0.0304(2) Uani 1 1 d . . .
Si4 Si 0.69949(9) 1.01452(5) 0.14661(4) 0.0317(2) Uani 1 1 d . . .
Si5 Si 0.61980(12) 0.88724(7) 0.24461(5) 0.0442(3) Uani 1 1 d . . .
Si6 Si 0.34523(11) 0.93353(7) 0.24020(5) 0.0423(3) Uani 1 1 d . . .
Si7 Si 0.44663(11) 1.09178(6) 0.25917(4) 0.0393(3) Uani 1 1 d . . .
Si8 Si 0.72049(11) 1.04488(6) 0.26320(4) 0.0418(3) Uani 1 1 d D . .
Si9 Si 0.3572(16) 0.5759(10) 0.2535(9) 0.050(5) Uani 0.55 1 d P A 1
Si10 Si 0.3488(16) 0.5710(11) 0.2469(10) 0.0289(16) Uani 0.45 1 d P A 2
Si11 Si 0.2594(5) 0.4328(3) 0.26629(15) 0.0437(12) Uani 0.45 1 d P A 2
Si12 Si 0.2449(3) 0.41904(18) 0.24613(12) 0.0285(6) Uani 0.55 1 d P A 1
Si13 Si 0.5105(2) 0.37362(13) 0.25279(11) 0.0307(5) Uani 0.55 1 d P A 1
Si14 Si 0.5216(3) 0.38421(18) 0.27930(19) 0.0432(9) Uani 0.45 1 d P A 2
Si15 Si 0.6134(7) 0.5259(5) 0.2526(2) 0.0295(11) Uani 0.55 1 d P A 1
Si16 Si 0.6319(9) 0.5285(6) 0.2675(3) 0.0350(16) Uani 0.45 1 d P A 2
Si17 Si 0.3740(4) 0.6280(2) 0.36432(19) 0.0275(8) Uani 0.55 1 d P A 1
Si18 Si 0.3962(7) 0.6497(3) 0.3745(3) 0.0422(14) Uani 0.45 1 d P A 2
Si19 Si 0.2785(2) 0.47804(16) 0.36532(12) 0.0273(6) Uani 0.55 1 d P A 1
Si20 Si 0.2921(4) 0.5051(2) 0.38487(16) 0.0515(12) Uani 0.45 1 d P A 2
Si21 Si 0.5456(2) 0.43089(16) 0.37134(14) 0.0278(5) Uani 0.55 1 d P A 1
Si22 Si 0.5568(4) 0.4569(2) 0.39557(16) 0.0531(10) Uani 0.45 1 d P A 2
Si23 Si 0.6477(4) 0.5806(2) 0.37022(15) 0.0271(7) Uani 0.55 1 d P A 1
Si24 Si 0.6632(6) 0.6023(3) 0.3844(2) 0.0408(12) Uani 0.45 1 d P A 2
O1 O 0.3492(3) 0.50831(15) 0.10696(13) 0.0569(9) Uani 1 1 d . . .
O2 O 0.2313(3) 0.55887(17) 0.01265(13) 0.0592(9) Uani 1 1 d . . .
O3 O 0.4512(2) 0.86553(14) 0.11729(10) 0.0403(6) Uani 1 1 d . . .
O4 O 0.3444(2) 0.98442(13) 0.12027(10) 0.0353(6) Uani 1 1 d . . .
O5 O 0.5692(2) 1.04943(14) 0.13781(11) 0.0408(6) Uani 1 1 d . . .
O6 O 0.6756(3) 0.92755(14) 0.12379(11) 0.0424(7) Uani 1 1 d . . .
O7 O 0.6349(3) 0.85446(15) 0.18548(11) 0.0430(7) Uani 1 1 d . B .
O8 O 0.2925(3) 0.91045(15) 0.18008(11) 0.0456(7) Uani 1 1 d . B .
O9 O 0.4128(3) 1.09617(15) 0.20236(10) 0.0436(7) Uani 1 1 d . B .
O10 O 0.7488(3) 1.03645(15) 0.20682(10) 0.0418(7) Uani 1 1 d . B .
O11 O 0.4734(3) 0.89608(19) 0.24789(13) 0.0594(9) Uani 1 1 d . B .
O12 O 0.3727(3) 1.01983(15) 0.26196(11) 0.0460(7) Uani 1 1 d . B .
O13 O 0.5952(3) 1.08604(16) 0.27159(11) 0.0470(7) Uani 1 1 d . B .
O14 O 0.6969(3) 0.96530(16) 0.26826(11) 0.0515(8) Uani 1 1 d . B .
O15 O 0.276(3) 0.5045(19) 0.2416(18) 0.050(6) Uani 0.55 1 d P A 1
O16 O 0.3630(6) 0.3725(4) 0.2314(2) 0.0368(14) Uani 0.55 1 d P A 1
O17 O 0.5857(8) 0.4406(5) 0.2453(3) 0.0380(19) Uani 0.55 1 d P A 1
O18 O 0.4823(17) 0.5613(12) 0.2371(9) 0.032(2) Uani 0.55 1 d P A 1
O19 O 0.3571(3) 0.62311(17) 0.30828(11) 0.0533(8) Uani 1 1 d . . .
O20 O 0.4100(6) 0.4545(4) 0.3870(2) 0.0309(14) Uani 0.55 1 d P A 1
O21 O 0.2439(6) 0.4351(4) 0.3060(3) 0.0318(14) Uani 0.55 1 d P A 1
O22 O 0.5259(6) 0.3836(4) 0.3128(3) 0.0341(14) Uani 0.55 1 d P A 1
O23 O 0.6719(3) 0.57234(17) 0.31772(13) 0.0507(8) Uani 1 1 d . . .
O24 O 0.6356(7) 0.5044(4) 0.3808(3) 0.0317(16) Uani 0.55 1 d P A 1
O25 O 0.5202(7) 0.6212(4) 0.3804(3) 0.0314(15) Uani 0.55 1 d P A 1
O26 O 0.2918(8) 0.5640(4) 0.3736(3) 0.0339(17) Uani 0.55 1 d P A 1
N1 N 0.5206(4) 0.58011(17) 0.06388(15) 0.0499(10) Uani 1 1 d . . .
N2 N 0.2558(3) 0.66590(17) 0.11334(14) 0.0440(9) Uani 1 1 d . . .
C1 C 0.4306(4) 0.4604(2) 0.10102(19) 0.0534(12) Uani 1 1 d . . .
C2 C 0.4075(5) 0.3992(2) 0.1151(2) 0.0712(17) Uani 1 1 d . . .
H2 H 0.3336 0.3943 0.1286 0.085 Uiso 1 1 calc R . .
C3 C 0.4886(6) 0.3462(3) 0.1101(3) 0.0773(18) Uani 1 1 d . . .
H3 H 0.4681 0.3046 0.1188 0.093 Uiso 1 1 calc R . .
C4 C 0.6010(5) 0.3526(3) 0.0922(2) 0.0693(16) Uani 1 1 d . . .
H4 H 0.6583 0.3167 0.0902 0.083 Uiso 1 1 calc R . .
C5 C 0.6266(5) 0.4109(2) 0.0779(2) 0.0600(14) Uani 1 1 d . . .
H5 H 0.7019 0.4150 0.0652 0.072 Uiso 1 1 calc R . .
C6 C 0.5430(4) 0.4665(2) 0.08157(18) 0.0483(11) Uani 1 1 d . . .
C7 C 0.5831(4) 0.5261(2) 0.06657(17) 0.0476(11) Uani 1 1 d . . .
H7 H 0.6642 0.5260 0.0577 0.057 Uiso 1 1 calc R . .
C8 C 0.5828(4) 0.6385(2) 0.05099(19) 0.0512(12) Uani 1 1 d . . .
H8A H 0.5429 0.6394 0.0173 0.061 Uiso 1 1 calc R . .
H8B H 0.6717 0.6303 0.0497 0.061 Uiso 1 1 calc R . .
C9 C 0.5722(4) 0.70934(19) 0.09074(17) 0.0437(10) Uani 1 1 d . . .
H9A H 0.6078 0.7062 0.1243 0.052 Uiso 1 1 calc R . .
H9B H 0.4827 0.7169 0.0910 0.052 Uiso 1 1 calc R . .
C10 C 0.6373(4) 0.77472(19) 0.08339(16) 0.0406(10) Uani 1 1 d . . .
H10A H 0.6102 0.7753 0.0484 0.049 Uiso 1 1 calc R . .
H10B H 0.7286 0.7715 0.0883 0.049 Uiso 1 1 calc R . .
C11 C 0.1207(5) 0.5816(2) 0.00692(19) 0.0567(13) Uani 1 1 d . . .
C12 C 0.0396(5) 0.5507(3) -0.0402(2) 0.0707(16) Uani 1 1 d . . .
H12 H 0.0676 0.5142 -0.0663 0.085 Uiso 1 1 calc R . .
C13 C -0.0774(6) 0.5722(3) -0.0487(2) 0.0788(18) Uani 1 1 d . . .
H13 H -0.1293 0.5498 -0.0804 0.095 Uiso 1 1 calc R . .
C14 C -0.1219(6) 0.6257(4) -0.0124(3) 0.0839(19) Uani 1 1 d . . .
H14 H -0.2028 0.6407 -0.0192 0.101 Uiso 1 1 calc R . .
C15 C -0.0474(5) 0.6572(3) 0.0340(2) 0.0710(16) Uani 1 1 d . . .
H15 H -0.0781 0.6939 0.0592 0.085 Uiso 1 1 calc R . .
C16 C 0.0751(4) 0.6357(2) 0.04495(19) 0.0529(12) Uani 1 1 d . . .
C17 C 0.1431(4) 0.6731(2) 0.09355(19) 0.0504(12) Uani 1 1 d . . .
H17 H 0.1003 0.7085 0.1148 0.060 Uiso 1 1 calc R . .
C18 C 0.3067(4) 0.7152(2) 0.16383(17) 0.0470(11) Uani 1 1 d . . .
H18A H 0.2386 0.7413 0.1792 0.056 Uiso 1 1 calc R . .
H18B H 0.3687 0.7511 0.1607 0.056 Uiso 1 1 calc R . .
C19 C 0.3686(4) 0.6755(2) 0.19828(17) 0.0465(11) Uani 1 1 d . A .
H19A H 0.4052 0.7112 0.2312 0.056 Uiso 1 1 calc R . .
H19B H 0.4377 0.6505 0.1830 0.056 Uiso 1 1 calc R . .
C20 C 0.2796(4) 0.6204(2) 0.20777(17) 0.0443(10) Uani 1 1 d . . .
H20A H 0.2467 0.5831 0.1751 0.053 Uiso 1 1 calc R A 1
H20B H 0.2080 0.6448 0.2214 0.053 Uiso 1 1 calc R A 1
C21 C 0.1895(4) 0.8548(2) 0.07790(17) 0.0459(10) Uani 1 1 d . . .
H21A H 0.1813 0.8057 0.0805 0.055 Uiso 1 1 calc R . .
H21B H 0.1138 0.8782 0.0879 0.055 Uiso 1 1 calc R . .
C22 C 0.1893(5) 0.8476(3) 0.02214(18) 0.0572(12) Uani 1 1 d . . .
H22 H 0.2165 0.8952 0.0193 0.069 Uiso 1 1 calc R . .
C23 C 0.2774(7) 0.7930(5) 0.0006(2) 0.115(3) Uani 1 1 d . . .
H23A H 0.2779 0.7890 -0.0350 0.173 Uiso 1 1 calc R . .
H23B H 0.2499 0.7462 0.0029 0.173 Uiso 1 1 calc R . .
H23C H 0.3617 0.8084 0.0198 0.173 Uiso 1 1 calc R . .
C24 C 0.0591(7) 0.8223(4) -0.0081(3) 0.099(2) Uani 1 1 d . . .
H24A H 0.0008 0.8576 0.0050 0.148 Uiso 1 1 calc R . .
H24B H 0.0322 0.7758 -0.0051 0.148 Uiso 1 1 calc R . .
H24C H 0.0604 0.8170 -0.0438 0.148 Uiso 1 1 calc R . .
C25 C 0.3629(4) 1.1227(2) 0.10849(15) 0.0371(9) Uani 1 1 d . . .
H25A H 0.2768 1.1312 0.1150 0.045 Uiso 1 1 calc R . .
H25B H 0.4135 1.1694 0.1231 0.045 Uiso 1 1 calc R . .
C26 C 0.3598(5) 1.0979(3) 0.05062(19) 0.0584(12) Uani 1 1 d . . .
H26 H 0.3213 1.0472 0.0370 0.070 Uiso 1 1 calc R . .
C27 C 0.4865(9) 1.0977(6) 0.0356(4) 0.143(3) Uani 1 1 d U . .
H27A H 0.5389 1.0690 0.0519 0.214 Uiso 1 1 calc R . .
H27B H 0.5249 1.1471 0.0463 0.214 Uiso 1 1 calc R . .
H27C H 0.4787 1.0769 -0.0013 0.214 Uiso 1 1 calc R . .
C28 C 0.2792(6) 1.1420(4) 0.0250(2) 0.089(2) Uani 1 1 d . . .
H28A H 0.1960 1.1422 0.0346 0.133 Uiso 1 1 calc R . .
H28B H 0.2719 1.1210 -0.0118 0.133 Uiso 1 1 calc R . .
H28C H 0.3175 1.1915 0.0356 0.133 Uiso 1 1 calc R . .
C29 C 0.8111(4) 1.0443(2) 0.11235(16) 0.0397(9) Uani 1 1 d . . .
H29A H 0.7717 1.0319 0.0764 0.048 Uiso 1 1 calc R . .
H29B H 0.8246 1.0973 0.1261 0.048 Uiso 1 1 calc R . .
C30 C 0.9401(4) 1.0138(2) 0.11376(17) 0.0451(10) Uani 1 1 d . . .
H30 H 0.9269 0.9605 0.1059 0.054 Uiso 1 1 calc R . .
C31 C 1.0085(5) 1.0285(3) 0.0739(2) 0.0676(15) Uani 1 1 d . . .
H31A H 0.9568 1.0084 0.0404 0.101 Uiso 1 1 calc R . .
H31B H 1.0876 1.0060 0.0739 0.101 Uiso 1 1 calc R . .
H31C H 1.0252 1.0805 0.0816 0.101 Uiso 1 1 calc R . .
C32 C 1.0206(5) 1.0445(4) 0.1653(2) 0.0828(19) Uani 1 1 d . . .
H32A H 0.9769 1.0349 0.1910 0.124 Uiso 1 1 calc R . .
H32B H 1.0374 1.0965 0.1731 0.124 Uiso 1 1 calc R . .
H32C H 1.0996 1.0219 0.1651 0.124 Uiso 1 1 calc R . .
C33 C 0.6725(8) 0.8231(5) 0.2774(3) 0.054(2) Uani 0.80 1 d P B 1
H33A H 0.6112 0.7805 0.2655 0.065 Uiso 0.80 1 calc PR B 1
H33B H 0.7530 0.8070 0.2673 0.065 Uiso 0.80 1 calc PR B 1
C34 C 0.6905(9) 0.8531(6) 0.3379(3) 0.078(2) Uani 0.80 1 d PU B 1
H34 H 0.7399 0.9006 0.3548 0.093 Uiso 0.80 1 calc PR B 1
C35 C 0.5592(11) 0.8472(8) 0.3484(5) 0.136(4) Uani 0.80 1 d PU B 1
H35A H 0.5595 0.8653 0.3850 0.204 Uiso 0.80 1 calc PR B 1
H35B H 0.5256 0.7968 0.3352 0.204 Uiso 0.80 1 calc PR B 1
H35C H 0.5071 0.8757 0.3318 0.204 Uiso 0.80 1 calc PR B 1
C36 C 0.7341(14) 0.7899(7) 0.3555(5) 0.140(4) Uani 0.80 1 d PU B 1
H36A H 0.8213 0.7835 0.3512 0.210 Uiso 0.80 1 calc PR B 1
H36B H 0.6819 0.7459 0.3352 0.210 Uiso 0.80 1 calc PR B 1
H36C H 0.7268 0.7999 0.3913 0.210 Uiso 0.80 1 calc PR B 1
C37 C 0.2337(4) 0.9035(3) 0.27488(19) 0.0548(12) Uani 1 1 d . B .
H37A H 0.2304 0.8504 0.2648 0.066 Uiso 1 1 calc R . .
H37B H 0.2687 0.9221 0.3114 0.066 Uiso 1 1 calc R . .
C38 C 0.0993(5) 0.9244(3) 0.2687(2) 0.0682(16) Uani 1 1 d . . .
H38 H 0.1022 0.9759 0.2699 0.082 Uiso 1 1 calc R B .
C39 C 0.0238(6) 0.8796(5) 0.2180(3) 0.107(3) Uani 1 1 d . B .
H39A H -0.0610 0.8949 0.2152 0.161 Uiso 1 1 calc R . .
H39B H 0.0205 0.8287 0.2157 0.161 Uiso 1 1 calc R . .
H39C H 0.0635 0.8864 0.1904 0.161 Uiso 1 1 calc R . .
C40 C 0.0350(6) 0.9176(4) 0.3115(3) 0.098(2) Uani 1 1 d . B .
H40A H -0.0508 0.9311 0.3065 0.147 Uiso 1 1 calc R . .
H40B H 0.0804 0.9496 0.3438 0.147 Uiso 1 1 calc R . .
H40C H 0.0337 0.8678 0.3118 0.147 Uiso 1 1 calc R . .
C41 C 0.4049(5) 1.1720(3) 0.30682(16) 0.0535(12) Uani 1 1 d . B .
H41A H 0.4319 1.1671 0.3407 0.064 Uiso 1 1 calc R . .
H41B H 0.4545 1.2143 0.3052 0.064 Uiso 1 1 calc R . .
C42 C 0.2714(5) 1.1882(3) 0.3035(2) 0.0741(16) Uani 1 1 d . . .
H42 H 0.2201 1.1450 0.3036 0.089 Uiso 1 1 calc R B .
C43 C 0.2564(8) 1.2522(5) 0.3513(4) 0.166(5) Uani 1 1 d . B .
H43A H 0.2911 1.2412 0.3819 0.249 Uiso 1 1 calc R . .
H43B H 0.1677 1.2595 0.3514 0.249 Uiso 1 1 calc R . .
H43C H 0.3009 1.2961 0.3505 0.249 Uiso 1 1 calc R . .
C44 C 0.2180(7) 1.2094(4) 0.2608(3) 0.105(2) Uani 1 1 d . B .
H44A H 0.1303 1.2178 0.2627 0.158 Uiso 1 1 calc R . .
H44B H 0.2236 1.1710 0.2293 0.158 Uiso 1 1 calc R . .
H44C H 0.2638 1.2536 0.2613 0.158 Uiso 1 1 calc R . .
C45 C 0.8608(14) 1.1014(8) 0.3037(5) 0.041(3) Uani 0.50 1 d PD B 1
H45A H 0.9364 1.0795 0.2923 0.049 Uiso 0.50 1 calc PR B 1
H45B H 0.8611 1.1496 0.2993 0.049 Uiso 0.50 1 calc PR B 1
C46 C 0.8668(13) 1.1106(8) 0.3627(4) 0.067(3) Uani 0.50 1 d PU B 1
H46 H 0.8435 1.0634 0.3671 0.081 Uiso 0.50 1 calc PR B 1
C47 C 0.780(2) 1.1639(13) 0.3837(9) 0.156(8) Uani 0.50 1 d PU B 1
H47A H 0.7775 1.1670 0.4190 0.234 Uiso 0.50 1 calc PR B 1
H47B H 0.6963 1.1491 0.3638 0.234 Uiso 0.50 1 calc PR B 1
H47C H 0.8086 1.2110 0.3823 0.234 Uiso 0.50 1 calc PR B 1
C48 C 1.0011(16) 1.1415(10) 0.3931(6) 0.102(5) Uani 0.50 1 d PU B 1
H48A H 1.0618 1.1072 0.3808 0.154 Uiso 0.50 1 calc PR B 1
H48B H 1.0016 1.1492 0.4292 0.154 Uiso 0.50 1 calc PR B 1
H48C H 1.0234 1.1873 0.3880 0.154 Uiso 0.50 1 calc PR B 1
C49 C 0.5733(9) 0.2902(5) 0.2183(4) 0.039(2) Uani 0.55 1 d P A 1
H49A H 0.5397 0.2507 0.2290 0.047 Uiso 0.55 1 calc PR A 1
H49B H 0.5413 0.2792 0.1818 0.047 Uiso 0.55 1 calc PR A 1
C50 C 0.7139(14) 0.2900(8) 0.2250(5) 0.048(3) Uani 0.55 1 d P A 1
H50 H 0.7481 0.3327 0.2173 0.058 Uiso 0.55 1 calc PR A 1
C51 C 0.7544(15) 0.2227(8) 0.1887(6) 0.058(4) Uani 0.55 1 d P A 1
H51A H 0.8457 0.2240 0.1941 0.087 Uiso 0.55 1 calc PR A 1
H51B H 0.7240 0.2207 0.1537 0.087 Uiso 0.55 1 calc PR A 1
H51C H 0.7195 0.1800 0.1948 0.087 Uiso 0.55 1 calc PR A 1
C52 C 0.7693(17) 0.2965(11) 0.2790(6) 0.076(5) Uani 0.55 1 d P A 1
H52D H 0.7436 0.3400 0.3023 0.114 Uiso 0.55 1 calc PR A 1
H52E H 0.8605 0.2994 0.2826 0.114 Uiso 0.55 1 calc PR A 1
H52F H 0.7396 0.2543 0.2871 0.114 Uiso 0.55 1 calc PR A 1
C53 C 0.6176(6) 0.3752(4) 0.4070(3) 0.0366(16) Uani 0.55 1 d P A 1
H53A H 0.5651 0.3292 0.3968 0.044 Uiso 0.55 1 calc PR A 1
H53B H 0.6995 0.3639 0.3963 0.044 Uiso 0.55 1 calc PR A 1
C54 C 0.5909(10) 0.3418(5) 0.4384(4) 0.050(2) Uani 0.45 1 d P A 2
H54 H 0.5699 0.3107 0.4022 0.060 Uiso 0.45 1 calc PR A 2
C55 C 0.4723(14) 0.3455(8) 0.4633(6) 0.081(4) Uani 0.45 1 d P A 2
H55A H 0.4426 0.2970 0.4618 0.122 Uiso 0.45 1 calc PR A 2
H55B H 0.4073 0.3658 0.4452 0.122 Uiso 0.45 1 calc PR A 2
H55C H 0.4920 0.3761 0.4988 0.122 Uiso 0.45 1 calc PR A 2
C56 C 0.6927(14) 0.3068(7) 0.4670(5) 0.075(4) Uani 0.45 1 d P A 2
H56A H 0.6604 0.2585 0.4648 0.113 Uiso 0.45 1 calc PR A 2
H56B H 0.7130 0.3366 0.5026 0.113 Uiso 0.45 1 calc PR A 2
H56C H 0.7680 0.3036 0.4512 0.113 Uiso 0.45 1 calc PR A 2
C57 C 0.7934(4) 0.6416(3) 0.41622(19) 0.0582(13) Uani 1 1 d . . .
H57A H 0.8675 0.6140 0.4108 0.070 Uiso 1 1 calc R A 1
H57B H 0.8062 0.6840 0.4050 0.070 Uiso 1 1 calc R A 1
C58 C 0.7927(6) 0.6693(4) 0.4732(2) 0.089(2) Uani 1 1 d . A .
H58 H 0.7417 0.6331 0.4822 0.107 Uiso 1 1 calc R . .
C59 C 0.7329(10) 0.7405(5) 0.4882(3) 0.142(4) Uani 1 1 d . . .
H59A H 0.7317 0.7564 0.5247 0.212 Uiso 1 1 calc R A .
H59B H 0.6473 0.7339 0.4699 0.212 Uiso 1 1 calc R . .
H59C H 0.7814 0.7768 0.4796 0.212 Uiso 1 1 calc R . .
C60 C 0.9232(9) 0.6782(6) 0.5032(3) 0.141(4) Uani 1 1 d . . .
H60A H 0.9191 0.6952 0.5395 0.211 Uiso 1 1 calc R A .
H60B H 0.9751 0.7132 0.4948 0.211 Uiso 1 1 calc R . .
H60C H 0.9597 0.6318 0.4947 0.211 Uiso 1 1 calc R . .
C61 C 0.736(2) 0.5345(13) 0.2143(10) 0.067(7) Uani 0.55 1 d P A 1
H61A H 0.8068 0.5096 0.2252 0.080 Uiso 0.55 1 calc PR A 1
H61B H 0.7018 0.5059 0.1789 0.080 Uiso 0.55 1 calc PR A 1
C62 C 0.7872(13) 0.6005(7) 0.2126(5) 0.065(3) Uani 0.55 1 d PU A 1
H62 H 0.7167 0.6306 0.2085 0.079 Uiso 0.55 1 calc PR A 1
C63 C 0.8574(13) 0.5927(9) 0.1689(5) 0.109(4) Uani 0.55 1 d PU A 1
H63A H 0.8934 0.6401 0.1706 0.163 Uiso 0.55 1 calc PR A 1
H63B H 0.8001 0.5720 0.1369 0.163 Uiso 0.55 1 calc PR A 1
H63C H 0.9244 0.5611 0.1708 0.163 Uiso 0.55 1 calc PR A 1
C64 C 0.8764(14) 0.6426(8) 0.2618(5) 0.111(4) Uani 0.55 1 d PU A 1
H64A H 0.9073 0.6885 0.2591 0.166 Uiso 0.55 1 calc PR A 1
H64B H 0.9469 0.6143 0.2667 0.166 Uiso 0.55 1 calc PR A 1
H64C H 0.8315 0.6514 0.2906 0.166 Uiso 0.55 1 calc PR A 1
C65 C 0.1668(15) 0.4897(15) 0.4201(6) 0.138(11) Uani 0.45 1 d PD A 2
H65A H 0.1762 0.4425 0.4256 0.166 Uiso 0.45 1 calc PR A 2
H65B H 0.1818 0.5268 0.4539 0.166 Uiso 0.45 1 calc PR A 2
C69 C 0.345(3) 0.7334(19) 0.3997(12) 0.057(7) Uani 0.45 1 d P A 2
H69A H 0.3789 0.7496 0.4364 0.069 Uiso 0.45 1 calc PR A 2
H69B H 0.3861 0.7660 0.3850 0.069 Uiso 0.45 1 calc PR A 2
C70 C 0.1933(16) 0.7316(9) 0.4046(6) 0.062(4) Uani 0.55 1 d PU A 1
H70 H 0.1552 0.7060 0.4254 0.074 Uiso 0.55 1 calc PR A 1
C71 C 0.1668(19) 0.7962(11) 0.4432(7) 0.093(5) Uani 0.45 1 d PU A 2
H71A H 0.2086 0.7872 0.4737 0.140 Uiso 0.45 1 calc PR A 2
H71B H 0.0765 0.7854 0.4396 0.140 Uiso 0.45 1 calc PR A 2
H71C H 0.1844 0.8467 0.4461 0.140 Uiso 0.45 1 calc PR A 2
C72 C 0.163(2) 0.7478(12) 0.3522(9) 0.120(7) Uani 0.45 1 d PU A 2
H72D H 0.0739 0.7538 0.3527 0.180 Uiso 0.45 1 calc PR A 2
H72E H 0.1727 0.7024 0.3264 0.180 Uiso 0.45 1 calc PR A 2
H72F H 0.2015 0.7879 0.3441 0.180 Uiso 0.45 1 calc PR A 2
C73 C 0.1094(17) 0.3867(10) 0.2318(5) 0.051(4) Uani 0.45 1 d P A 2
H73A H 0.0937 0.3448 0.2433 0.061 Uiso 0.45 1 calc PR A 2
H73B H 0.0441 0.4197 0.2419 0.061 Uiso 0.45 1 calc PR A 2
C74 C 0.0925(19) 0.3599(12) 0.1735(6) 0.040(4) Uani 0.45 1 d P A 2
H74 H 0.1304 0.3994 0.1634 0.048 Uiso 0.45 1 calc PR A 2
C75 C 0.1626(17) 0.2937(11) 0.1521(6) 0.061(5) Uani 0.45 1 d P A 2
H75A H 0.2501 0.3029 0.1685 0.092 Uiso 0.45 1 calc PR A 2
H75B H 0.1582 0.2837 0.1155 0.092 Uiso 0.45 1 calc PR A 2
H75C H 0.1243 0.2521 0.1585 0.092 Uiso 0.45 1 calc PR A 2
C76 C -0.045(2) 0.3491(12) 0.1498(6) 0.061(5) Uani 0.45 1 d P A 2
H76A H -0.0523 0.3322 0.1128 0.092 Uiso 0.45 1 calc PR A 2
H76B H -0.0828 0.3948 0.1606 0.092 Uiso 0.45 1 calc PR A 2
H76C H -0.0879 0.3133 0.1608 0.092 Uiso 0.45 1 calc PR A 2
O15' O 0.271(3) 0.490(2) 0.240(2) 0.043(5) Uani 0.45 1 d P A 2
O16' O 0.3762(9) 0.3836(5) 0.2576(3) 0.052(2) Uani 0.45 1 d P A 2
O17' O 0.5985(13) 0.4492(7) 0.2682(3) 0.047(3) Uani 0.45 1 d P A 2
O18' O 0.510(2) 0.5552(15) 0.2453(11) 0.031(3) Uani 0.45 1 d P A 2
O20' O 0.4198(12) 0.4771(6) 0.4077(3) 0.058(3) Uani 0.45 1 d P A 2
O21' O 0.2526(11) 0.4599(6) 0.3258(4) 0.063(3) Uani 0.45 1 d P A 2
O22' O 0.5416(9) 0.3990(5) 0.3391(4) 0.051(2) Uani 0.45 1 d P A 2
O24' O 0.6339(14) 0.5304(6) 0.3980(4) 0.065(4) Uani 0.45 1 d P A 2
O25' O 0.5459(10) 0.6488(5) 0.3938(4) 0.047(3) Uani 0.45 1 d P A 2
O26' O 0.3180(11) 0.5893(6) 0.3906(4) 0.043(2) Uani 0.45 1 d P A 2
C33' C 0.707(2) 0.8356(16) 0.2818(9) 0.023(6) Uiso 0.20 1 d PD B 2
H33C H 0.7109 0.7858 0.2597 0.028 Uiso 0.20 1 calc PR B 2
H33D H 0.7939 0.8579 0.2942 0.028 Uiso 0.20 1 calc PR B 2
C34' C 0.644(2) 0.8345(11) 0.3272(8) 0.035(6) Uiso 0.20 1 d PD B 2
H34' H 0.5742 0.7963 0.3195 0.042 Uiso 0.20 1 calc PR B 2
C35' C 0.627(3) 0.9065(13) 0.3666(11) 0.082(9) Uiso 0.20 1 d PD B 2
H35D H 0.5639 0.9315 0.3514 0.124 Uiso 0.20 1 calc PR B 2
H35E H 0.7062 0.9364 0.3775 0.124 Uiso 0.20 1 calc PR B 2
H35F H 0.5991 0.8974 0.3959 0.124 Uiso 0.20 1 calc PR B 2
C36' C 0.790(2) 0.8213(15) 0.3676(10) 0.052(6) Uiso 0.20 1 d P B 2
H36D H 0.8359 0.7845 0.3468 0.078 Uiso 0.20 1 calc PR B 2
H36E H 0.7672 0.8060 0.3954 0.078 Uiso 0.20 1 calc PR B 2
H36F H 0.8430 0.8667 0.3815 0.078 Uiso 0.20 1 calc PR B 2
C45' C 0.8498(14) 1.0877(10) 0.3152(5) 0.046(4) Uani 0.50 1 d PD B 2
H45C H 0.9286 1.0703 0.3040 0.055 Uiso 0.50 1 calc PR B 2
H45D H 0.8543 1.1402 0.3210 0.055 Uiso 0.50 1 calc PR B 2
C46' C 0.8425(18) 1.0745(11) 0.3682(7) 0.109(6) Uani 0.50 1 d PU B 2
H46' H 0.8308 1.0220 0.3638 0.131 Uiso 0.50 1 calc PR B 2
C47' C 0.7460(18) 1.1111(12) 0.3897(7) 0.128(6) Uani 0.50 1 d PU B 2
H47D H 0.6657 1.0886 0.3691 0.191 Uiso 0.50 1 calc PR B 2
H47E H 0.7557 1.1614 0.3908 0.191 Uiso 0.50 1 calc PR B 2
H47F H 0.7488 1.1089 0.4241 0.191 Uiso 0.50 1 calc PR B 2
C48' C 0.968(2) 1.1079(13) 0.4009(9) 0.147(9) Uani 0.50 1 d PU B 2
H48D H 1.0350 1.0793 0.3875 0.220 Uiso 0.50 1 calc PR B 2
H48E H 0.9670 1.1086 0.4358 0.220 Uiso 0.50 1 calc PR B 2
H48F H 0.9831 1.1572 0.4004 0.220 Uiso 0.50 1 calc PR B 2
C49' C 0.5785(15) 0.2977(7) 0.2456(5) 0.061(4) Uani 0.45 1 d P A 2
H49C H 0.5404 0.2602 0.2570 0.073 Uiso 0.45 1 calc PR A 2
H49D H 0.5452 0.2864 0.2091 0.073 Uiso 0.45 1 calc PR A 2
C50' C 0.720(2) 0.2896(9) 0.2503(9) 0.067(6) Uani 0.45 1 d P A 2
H50' H 0.7636 0.3331 0.2469 0.080 Uiso 0.45 1 calc PR A 2
C51' C 0.753(3) 0.2243(13) 0.2128(8) 0.092(7) Uani 0.45 1 d P A 2
H51D H 0.7304 0.2276 0.1786 0.138 Uiso 0.45 1 calc PR A 2
H51E H 0.7077 0.1818 0.2152 0.138 Uiso 0.45 1 calc PR A 2
H51F H 0.8430 0.2204 0.2197 0.138 Uiso 0.45 1 calc PR A 2
C52' C 0.762(3) 0.2849(17) 0.3039(10) 0.118(9) Uani 0.45 1 d P A 2
H52A H 0.8525 0.2820 0.3094 0.177 Uiso 0.45 1 calc PR A 2
H52B H 0.7199 0.2419 0.3071 0.177 Uiso 0.45 1 calc PR A 2
H52C H 0.7404 0.3277 0.3291 0.177 Uiso 0.45 1 calc PR A 2
C53' C 0.6385(14) 0.4185(7) 0.4403(5) 0.067(4) Uani 0.45 1 d P A 2
H53C H 0.7269 0.4173 0.4355 0.081 Uiso 0.45 1 calc PR A 2
H53D H 0.6365 0.4515 0.4748 0.081 Uiso 0.45 1 calc PR A 2
C54' C 0.6388(7) 0.4051(4) 0.4646(3) 0.0395(18) Uani 0.55 1 d P A 1
H54' H 0.6723 0.4566 0.4755 0.047 Uiso 0.55 1 calc PR A 1
C55' C 0.5182(9) 0.4002(6) 0.4854(3) 0.057(2) Uani 0.55 1 d P A 1
H55D H 0.5344 0.4206 0.5224 0.086 Uiso 0.55 1 calc PR A 1
H55E H 0.4859 0.3497 0.4758 0.086 Uiso 0.55 1 calc PR A 1
H55F H 0.4564 0.4271 0.4715 0.086 Uiso 0.55 1 calc PR A 1
C56' C 0.7360(8) 0.3614(6) 0.4873(3) 0.055(2) Uani 0.55 1 d P A 1
H56D H 0.7503 0.3812 0.5244 0.083 Uiso 0.55 1 calc PR A 1
H56E H 0.8149 0.3649 0.4748 0.083 Uiso 0.55 1 calc PR A 1
H56F H 0.7036 0.3108 0.4770 0.083 Uiso 0.55 1 calc PR A 1
C61' C 0.748(3) 0.5227(15) 0.2272(11) 0.054(7) Uani 0.45 1 d P A 2
H61C H 0.8064 0.4879 0.2338 0.065 Uiso 0.45 1 calc PR A 2
H61D H 0.7053 0.5018 0.1917 0.065 Uiso 0.45 1 calc PR A 2
C62' C 0.8250(16) 0.5896(10) 0.2305(7) 0.076(5) Uani 0.45 1 d PU A 2
H62' H 0.8602 0.6144 0.2669 0.091 Uiso 0.45 1 calc PR A 2
C63' C 0.9378(17) 0.5729(11) 0.1998(8) 0.115(6) Uani 0.45 1 d PU A 2
H63D H 0.9875 0.6178 0.2046 0.173 Uiso 0.45 1 calc PR A 2
H63E H 0.9054 0.5501 0.1637 0.173 Uiso 0.45 1 calc PR A 2
H63F H 0.9903 0.5403 0.2122 0.173 Uiso 0.45 1 calc PR A 2
C64' C 0.7527(18) 0.6409(11) 0.2112(8) 0.116(6) Uani 0.45 1 d PU A 2
H64D H 0.8079 0.6833 0.2146 0.174 Uiso 0.45 1 calc PR A 2
H64E H 0.6850 0.6556 0.2307 0.174 Uiso 0.45 1 calc PR A 2
H64F H 0.7175 0.6178 0.1754 0.174 Uiso 0.45 1 calc PR A 2
C65' C 0.1596(7) 0.4571(5) 0.3999(3) 0.0329(19) Uani 0.55 1 d P A 1
H65C H 0.1412 0.4042 0.3879 0.039 Uiso 0.55 1 calc PR A 1
H65D H 0.1976 0.4709 0.4361 0.039 Uiso 0.55 1 calc PR A 1
C66 C 0.0359(5) 0.4903(4) 0.3972(2) 0.0787(17) Uani 1 1 d U . .
C67 C -0.0538(6) 0.4607(5) 0.4235(3) 0.104(2) Uani 1 1 d DU A .
H67A H -0.0154 0.4681 0.4586 0.156 Uiso 1 1 calc R . .
H67B H -0.0740 0.4092 0.4059 0.156 Uiso 1 1 calc R . .
H67C H -0.1304 0.4856 0.4231 0.156 Uiso 1 1 calc R . .
C68 C -0.0242(6) 0.4781(4) 0.3436(3) 0.103(2) Uani 1 1 d DU A .
H68A H 0.0282 0.5029 0.3274 0.155 Uiso 1 1 calc R . .
H68B H -0.1064 0.4971 0.3433 0.155 Uiso 1 1 calc R . .
H68C H -0.0337 0.4265 0.3251 0.155 Uiso 1 1 calc R . .
C69' C 0.333(2) 0.7193(12) 0.4067(7) 0.041(3) Uani 0.55 1 d P A 1
H69C H 0.3688 0.7248 0.4422 0.049 Uiso 0.55 1 calc PR A 1
H69D H 0.3746 0.7578 0.3974 0.049 Uiso 0.55 1 calc PR A 1
C70' C 0.216(2) 0.7470(12) 0.3956(9) 0.083(7) Uani 0.45 1 d PU A 2
H70' H 0.1789 0.6992 0.3949 0.099 Uiso 0.45 1 calc PR A 2
C71' C 0.192(2) 0.8224(11) 0.4317(9) 0.140(8) Uani 0.55 1 d PU A 1
H71D H 0.2411 0.8373 0.4658 0.210 Uiso 0.55 1 calc PR A 1
H71E H 0.1060 0.8347 0.4337 0.210 Uiso 0.55 1 calc PR A 1
H71F H 0.2287 0.8473 0.4110 0.210 Uiso 0.55 1 calc PR A 1
C72' C 0.1183(13) 0.7139(9) 0.3553(6) 0.101(5) Uani 0.55 1 d PU A 1
H72A H 0.0319 0.7241 0.3589 0.151 Uiso 0.55 1 calc PR A 1
H72B H 0.1209 0.6627 0.3371 0.151 Uiso 0.55 1 calc PR A 1
H72C H 0.1510 0.7427 0.3363 0.151 Uiso 0.55 1 calc PR A 1
C73' C 0.0931(10) 0.3735(6) 0.2112(5) 0.030(2) Uani 0.55 1 d P A 1
H73C H 0.0798 0.3289 0.2198 0.036 Uiso 0.55 1 calc PR A 1
H73D H 0.0274 0.4049 0.2235 0.036 Uiso 0.55 1 calc PR A 1
C74' C 0.0745(15) 0.3535(10) 0.1528(5) 0.037(3) Uani 0.55 1 d P A 1
H74' H 0.1141 0.3938 0.1440 0.044 Uiso 0.55 1 calc PR A 1
C75' C 0.1390(12) 0.2852(8) 0.1302(4) 0.047(3) Uani 0.55 1 d P A 1
H75D H 0.2272 0.2923 0.1456 0.070 Uiso 0.55 1 calc PR A 1
H75E H 0.1324 0.2752 0.0935 0.070 Uiso 0.55 1 calc PR A 1
H75F H 0.0986 0.2445 0.1370 0.070 Uiso 0.55 1 calc PR A 1
C76' C -0.0631(14) 0.3420(9) 0.1291(4) 0.045(3) Uani 0.55 1 d P A 1
H76D H -0.0704 0.3299 0.0922 0.068 Uiso 0.55 1 calc PR A 1
H76E H -0.1037 0.3862 0.1425 0.068 Uiso 0.55 1 calc PR A 1
H76F H -0.1037 0.3026 0.1373 0.068 Uiso 0.55 1 calc PR A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O2 Zn1 O1 114.42(15) . . ?
O2 Zn1 N1 110.82(15) . . ?
O1 Zn1 N1 95.71(14) . . ?
O2 Zn1 N2 96.40(15) . . ?
O1 Zn1 N2 111.38(13) . . ?
N1 Zn1 N2 129.09(14) . . ?
O7 Si1 O6 109.70(16) . . ?
O7 Si1 O3 108.59(15) . . ?
O6 Si1 O3 109.45(15) . . ?
O7 Si1 C10 109.24(18) . . ?
O6 Si1 C10 111.02(15) . . ?
O3 Si1 C10 108.80(18) . . ?
O3 Si2 O4 108.76(14) . . ?
O3 Si2 O8 108.62(16) . . ?
O4 Si2 O8 109.50(15) . . ?
O3 Si2 C21 112.88(18) . . ?
O4 Si2 C21 109.64(18) . . ?
O8 Si2 C21 107.38(18) . . ?
O5 Si3 O4 108.25(14) . . ?
O5 Si3 O9 109.36(16) . . ?
O4 Si3 O9 108.74(15) . . ?
O5 Si3 C25 111.55(17) . . ?
O4 Si3 C25 109.77(16) . . ?
O9 Si3 C25 109.12(17) . . ?
O5 Si4 O10 108.71(15) . . ?
O5 Si4 O6 109.07(15) . . ?
O10 Si4 O6 108.51(16) . . ?
O5 Si4 C29 109.36(17) . . ?
O10 Si4 C29 112.95(17) . . ?
O6 Si4 C29 108.17(17) . . ?
O14 Si5 O11 109.28(18) . . ?
O14 Si5 O7 108.69(16) . . ?
O11 Si5 O7 108.62(17) . . ?
O14 Si5 C33 113.2(3) . . ?
O11 Si5 C33 108.2(3) . . ?
O7 Si5 C33 108.7(3) . . ?
O14 Si5 C33' 101.2(8) . . ?
O11 Si5 C33' 118.9(7) . . ?
O7 Si5 C33' 109.6(7) . . ?
C33 Si5 C33' 13.1(8) . . ?
O12 Si6 O11 109.67(19) . . ?
O12 Si6 O8 108.77(16) . . ?
O11 Si6 O8 108.31(17) . . ?
O12 Si6 C37 110.0(2) . . ?
O11 Si6 C37 108.43(18) . . ?
O8 Si6 C37 111.7(2) . . ?
O9 Si7 O13 108.81(16) . . ?
O9 Si7 O12 108.77(16) . . ?
O13 Si7 O12 108.96(16) . . ?
O9 Si7 C41 111.85(18) . . ?
O13 Si7 C41 108.46(19) . . ?
O12 Si7 C41 109.9(2) . . ?
O13 Si8 O10 109.11(16) . . ?
O13 Si8 O14 108.46(17) . . ?
O10 Si8 O14 108.91(15) . . ?
O13 Si8 C45' 111.2(7) . . ?
O10 Si8 C45' 115.5(5) . . ?
O14 Si8 C45' 103.2(5) . . ?
O13 Si8 C45 111.4(6) . . ?
O10 Si8 C45 102.0(4) . . ?
O14 Si8 C45 116.7(5) . . ?
C45' Si8 C45 15.7(5) . . ?
O18 Si9 O19 117.2(16) . . ?
O18 Si9 O15 110.3(19) . . ?
O19 Si9 O15 110.4(19) . . ?
O18 Si9 C20 103.1(12) . . ?
O19 Si9 C20 110.3(10) . . ?
O15 Si9 C20 105(2) . . ?
O19 Si10 O15' 108(2) . . ?
O19 Si10 C20 107.7(9) . . ?
O15' Si10 C20 116(2) . . ?
O19 Si10 O18' 100.5(16) . . ?
O15' Si10 O18' 106.5(17) . . ?
C20 Si10 O18' 117.0(12) . . ?
O15' Si11 O21' 118(2) . . ?
O15' Si11 O16' 108.2(14) . . ?
O21' Si11 O16' 108.1(6) . . ?
O15' Si11 C73 99.4(18) . . ?
O21' Si11 C73 108.9(7) . . ?
O16' Si11 C73 114.2(7) . . ?
O21 Si12 O16 107.9(4) . . ?
O21 Si12 O15 103.0(15) . . ?
O16 Si12 O15 108.3(11) . . ?
O21 Si12 C73' 108.5(5) . . ?
O16 Si12 C73' 114.0(4) . . ?
O15 Si12 C73' 114.4(14) . . ?
O17 Si13 O22 108.8(4) . . ?
O17 Si13 O16 109.5(4) . . ?
O22 Si13 O16 108.2(3) . . ?
O17 Si13 C49 108.8(4) . . ?
O22 Si13 C49 111.0(4) . . ?
O16 Si13 C49 110.4(4) . . ?
O22' Si14 O16' 110.4(5) . . ?
O22' Si14 O17' 108.3(5) . . ?
O16' Si14 O17' 108.5(6) . . ?
O22' Si14 C49' 111.9(6) . . ?
O16' Si14 C49' 108.8(6) . . ?
O17' Si14 C49' 108.9(7) . . ?
O17 Si15 O18 110.7(9) . . ?
O17 Si15 O23 108.9(4) . . ?
O18 Si15 O23 107.5(10) . . ?
O17 Si15 C61 107.9(9) . . ?
O18 Si15 C61 113.0(11) . . ?
O23 Si15 C61 108.7(9) . . ?
O23 Si16 O18' 109.4(15) . . ?
O23 Si16 O17' 108.0(6) . . ?
O18' Si16 O17' 107.4(12) . . ?
O23 Si16 C61' 113.9(13) . . ?
O18' Si16 C61' 110.7(14) . . ?
O17' Si16 C61' 107.2(11) . . ?
O19 Si17 O25 105.7(4) . . ?
O19 Si17 O26 112.1(4) . . ?
O25 Si17 O26 109.7(5) . . ?
O19 Si17 C69' 112.3(6) . . ?
O25 Si17 C69' 108.0(8) . . ?
O26 Si17 C69' 108.9(6) . . ?
O25' Si18 O26' 109.1(8) . . ?
O25' Si18 C69 111.6(14) . . ?
O26' Si18 C69 110.0(10) . . ?
O25' Si18 O19 112.8(6) . . ?
O26' Si18 O19 104.2(4) . . ?
C69 Si18 O19 108.8(11) . . ?
O21 Si19 O20 108.9(3) . . ?
O21 Si19 O26 109.2(4) . . ?
O20 Si19 O26 109.1(4) . . ?
O21 Si19 C65' 111.0(4) . . ?
O20 Si19 C65' 108.4(4) . . ?
O26 Si19 C65' 110.2(4) . . ?
O21' Si20 O26' 109.1(6) . . ?
O21' Si20 O20' 109.5(6) . . ?
O26' Si20 O20' 108.8(6) . . ?
O21' Si20 C65 109.2(7) . . ?
O26' Si20 C65 112.2(10) . . ?
O20' Si20 C65 108.0(9) . . ?
O22 Si21 O20 109.1(4) . . ?
O22 Si21 O24 109.9(4) . . ?
O20 Si21 O24 108.1(4) . . ?
O22 Si21 C53 106.7(4) . . ?
O20 Si21 C53 112.0(4) . . ?
O24 Si21 C53 111.0(4) . . ?
O20' Si22 O24' 107.3(7) . . ?
O20' Si22 O22' 108.3(5) . . ?
O24' Si22 O22' 110.4(6) . . ?
O20' Si22 C53' 112.1(7) . . ?
O24' Si22 C53' 109.7(7) . . ?
O22' Si22 C53' 109.0(7) . . ?
O23 Si23 O24 112.4(3) . . ?
O23 Si23 O25 110.5(4) . . ?
O24 Si23 O25 109.2(4) . . ?
O23 Si23 C57 105.5(3) . . ?
O24 Si23 C57 109.6(4) . . ?
O25 Si23 C57 109.6(3) . . ?
C57 Si24 O25' 115.1(4) . . ?
C57 Si24 O24' 109.5(7) . . ?
O25' Si24 O24' 106.8(8) . . ?
C57 Si24 O23 110.3(4) . . ?
O25' Si24 O23 109.3(6) . . ?
O24' Si24 O23 105.2(4) . . ?
C1 O1 Zn1 123.8(3) . . ?
C11 O2 Zn1 125.0(3) . . ?
Si2 O3 Si1 155.51(19) . . ?
Si2 O4 Si3 146.34(19) . . ?
Si4 O5 Si3 155.0(2) . . ?
Si1 O6 Si4 143.69(18) . . ?
Si1 O7 Si5 147.36(19) . . ?
Si2 O8 Si6 146.2(2) . . ?
Si7 O9 Si3 147.34(19) . . ?
Si4 O10 Si8 149.26(19) . . ?
Si6 O11 Si5 153.1(2) . . ?
Si6 O12 Si7 147.95(19) . . ?
Si8 O13 Si7 152.7(2) . . ?
Si5 O14 Si8 146.5(2) . . ?
Si9 O15 Si12 153(3) . . ?
Si13 O16 Si12 138.9(4) . . ?
Si13 O17 Si15 153.5(6) . . ?
Si9 O18 Si15 140.2(16) . . ?
Si17 O19 Si9 147.1(7) . . ?
Si17 O19 Si10 148.1(6) . . ?
Si9 O19 Si10 3.1(12) . . ?
Si17 O19 Si18 14.4(3) . . ?
Si9 O19 Si18 156.3(7) . . ?
Si10 O19 Si18 158.4(7) . . ?
Si19 O20 Si21 142.0(5) . . ?
Si19 O21 Si12 156.8(5) . . ?
Si21 O22 Si13 153.2(5) . . ?
Si16 O23 Si23 140.1(5) . . ?
Si16 O23 Si15 6.9(7) . . ?
Si23 O23 Si15 142.4(3) . . ?
Si16 O23 Si24 153.1(5) . . ?
Si23 O23 Si24 13.4(3) . . ?
Si15 O23 Si24 154.2(4) . . ?
Si23 O24 Si21 145.7(6) . . ?
Si17 O25 Si23 150.8(5) . . ?
Si17 O26 Si19 144.4(6) . . ?
C7 N1 C8 118.2(4) . . ?
C7 N1 Zn1 120.5(3) . . ?
C8 N1 Zn1 121.3(3) . . ?
C17 N2 C18 117.9(4) . . ?
C17 N2 Zn1 118.0(3) . . ?
C18 N2 Zn1 123.8(3) . . ?
O1 C1 C2 118.3(4) . . ?
O1 C1 C6 124.2(4) . . ?
C2 C1 C6 117.5(4) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 119.0(4) . . ?
C1 C6 C7 125.0(4) . . ?
C5 C6 C7 116.0(4) . . ?
N1 C7 C6 126.9(4) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
N1 C8 C9 109.0(3) . . ?
N1 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 C10 114.9(3) . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 Si1 110.6(2) . . ?
C9 C10 H10A 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O2 C11 C16 123.9(5) . . ?
O2 C11 C12 118.8(4) . . ?
C16 C11 C12 117.3(5) . . ?
C13 C12 C11 121.7(5) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 121.5(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 119.2(6) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 121.3(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C17 125.1(5) . . ?
C11 C16 C15 118.9(5) . . ?
C17 C16 C15 115.9(4) . . ?
N2 C17 C16 129.3(4) . . ?
N2 C17 H17 115.3 . . ?
C16 C17 H17 115.3 . . ?
N2 C18 C19 111.7(3) . . ?
N2 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
N2 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 113.9(4) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 Si10 115.6(7) . . ?
C19 C20 Si9 112.8(6) . . ?
Si10 C20 Si9 4.9(15) . . ?
C19 C20 H20A 109.0 . . ?
Si10 C20 H20A 104.1 . . ?
Si9 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
Si10 C20 H20B 111.0 . . ?
Si9 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 Si2 118.3(3) . . ?
C22 C21 H21A 107.7 . . ?
Si2 C21 H21A 107.7 . . ?
C22 C21 H21B 107.7 . . ?
Si2 C21 H21B 107.7 . . ?
H21A C21 H21B 107.1 . . ?
C23 C22 C24 108.4(5) . . ?
C23 C22 C21 109.7(5) . . ?
C24 C22 C21 110.2(5) . . ?
C23 C22 H22 109.5 . . ?
C24 C22 H22 109.5 . . ?
C21 C22 H22 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Si3 117.2(3) . . ?
C26 C25 H25A 108.0 . . ?
Si3 C25 H25A 108.0 . . ?
C26 C25 H25B 108.0 . . ?
Si3 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
C27 C26 C28 109.1(5) . . ?
C27 C26 C25 113.5(5) . . ?
C28 C26 C25 112.3(4) . . ?
C27 C26 H26 107.2 . . ?
C28 C26 H26 107.2 . . ?
C25 C26 H26 107.2 . . ?
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 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Si4 117.6(3) . . ?
C30 C29 H29A 107.9 . . ?
Si4 C29 H29A 107.9 . . ?
C30 C29 H29B 107.9 . . ?
Si4 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C32 C30 C31 109.3(4) . . ?
C32 C30 C29 112.1(4) . . ?
C31 C30 C29 110.9(4) . . ?
C32 C30 H30 108.2 . . ?
C31 C30 H30 108.2 . . ?
C29 C30 H30 108.2 . . ?
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 . . ?
C34 C33 Si5 115.5(6) . . ?
C34 C33 H33A 108.4 . . ?
Si5 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
Si5 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C36 95.8(9) . . ?
C35 C34 C33 102.8(9) . . ?
C36 C34 C33 105.0(8) . . ?
C35 C34 H34 116.8 . . ?
C36 C34 H34 116.8 . . ?
C33 C34 H34 116.8 . . ?
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 . . ?
C38 C37 Si6 118.9(3) . . ?
C38 C37 H37A 107.6 . . ?
Si6 C37 H37A 107.6 . . ?
C38 C37 H37B 107.6 . . ?
Si6 C37 H37B 107.6 . . ?
H37A C37 H37B 107.0 . . ?
C40 C38 C39 110.0(6) . . ?
C40 C38 C37 111.1(5) . . ?
C39 C38 C37 111.8(5) . . ?
C40 C38 H38 107.9 . . ?
C39 C38 H38 107.9 . . ?
C37 C38 H38 107.9 . . ?
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 . . ?
C42 C41 Si7 118.3(4) . . ?
C42 C41 H41A 107.7 . . ?
Si7 C41 H41A 107.7 . . ?
C42 C41 H41B 107.7 . . ?
Si7 C41 H41B 107.7 . . ?
H41A C41 H41B 107.1 . . ?
C44 C42 C41 117.4(5) . . ?
C44 C42 C43 105.3(6) . . ?
C41 C42 C43 109.0(5) . . ?
C44 C42 H42 108.3 . . ?
C41 C42 H42 108.3 . . ?
C43 C42 H42 108.3 . . ?
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 . . ?
C46 C45 Si8 113.1(8) . . ?
C46 C45 H45A 109.0 . . ?
Si8 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
Si8 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C47 C46 C48 106.6(14) . . ?
C47 C46 C45 108.7(15) . . ?
C48 C46 C45 110.7(11) . . ?
C47 C46 H46 110.2 . . ?
C48 C46 H46 110.2 . . ?
C45 C46 H46 110.2 . . ?
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 . . ?
C50 C49 Si13 116.5(8) . . ?
C50 C49 H49A 108.2 . . ?
Si13 C49 H49A 108.2 . . ?
C50 C49 H49B 108.2 . . ?
Si13 C49 H49B 108.2 . . ?
H49A C49 H49B 107.3 . . ?
C49 C50 C52 111.6(10) . . ?
C49 C50 C51 111.5(12) . . ?
C52 C50 C51 109.6(14) . . ?
C49 C50 H50 108.0 . . ?
C52 C50 H50 108.0 . . ?
C51 C50 H50 108.0 . . ?
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 H52D 109.5 . . ?
C50 C52 H52E 109.5 . . ?
H52D C52 H52E 109.5 . . ?
C50 C52 H52F 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
C54' C53 Si21 118.1(6) . . ?
C54' C53 H53A 107.8 . . ?
Si21 C53 H53A 107.8 . . ?
C54' C53 H53B 107.8 . . ?
Si21 C53 H53B 107.8 . . ?
H53A C53 H53B 107.1 . . ?
C55 C54 C53' 109.9(10) . . ?
C55 C54 C56 108.7(10) . . ?
C53' C54 C56 111.4(10) . . ?
C55 C54 H54 108.9 . . ?
C53' C54 H54 108.9 . . ?
C56 C54 H54 108.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 Si24 113.3(5) . . ?
C58 C57 Si23 119.9(4) . . ?
Si24 C57 Si23 9.4(3) . . ?
C58 C57 H57A 107.3 . . ?
Si24 C57 H57A 116.6 . . ?
Si23 C57 H57A 107.3 . . ?
C58 C57 H57B 107.3 . . ?
Si24 C57 H57B 104.8 . . ?
Si23 C57 H57B 107.3 . . ?
H57A C57 H57B 106.9 . . ?
C60 C58 C57 111.7(5) . . ?
C60 C58 C59 109.7(7) . . ?
C57 C58 C59 111.1(5) . . ?
C60 C58 H58 108.0 . . ?
C57 C58 H58 108.0 . . ?
C59 C58 H58 108.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Si15 124.4(18) . . ?
C62 C61 H61A 106.2 . . ?
Si15 C61 H61A 106.2 . . ?
C62 C61 H61B 106.2 . . ?
Si15 C61 H61B 106.2 . . ?
H61A C61 H61B 106.4 . . ?
C61 C62 C63 113.6(15) . . ?
C61 C62 C64 112.6(15) . . ?
C63 C62 C64 107.6(11) . . ?
C61 C62 H62 107.6 . . ?
C63 C62 H62 107.6 . . ?
C64 C62 H62 107.6 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 Si20 117.9(11) . . ?
C66 C65 H65A 107.8 . . ?
Si20 C65 H65A 107.8 . . ?
C66 C65 H65B 107.8 . . ?
Si20 C65 H65B 107.8 . . ?
H65A C65 H65B 107.2 . . ?
C70' C69 Si18 123(3) . . ?
C70' C69 H69A 106.5 . . ?
Si18 C69 H69A 106.5 . . ?
C70' C69 H69B 106.5 . . ?
Si18 C69 H69B 106.5 . . ?
H69A C69 H69B 106.5 . . ?
C72' C70 C69' 117.1(13) . . ?
C72' C70 C71' 106.1(14) . . ?
C69' C70 C71' 104.1(15) . . ?
C72' C70 H70 109.7 . . ?
C69' C70 H70 109.7 . . ?
C71' C70 H70 109.7 . . ?
C70' C71 H71A 109.5 . . ?
C70' C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70' C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70' C72 H72D 109.5 . . ?
C70' C72 H72E 109.5 . . ?
H72D C72 H72E 109.5 . . ?
C70' C72 H72F 109.5 . . ?
H72D C72 H72F 109.5 . . ?
H72E C72 H72F 109.5 . . ?
C74 C73 Si11 117.7(13) . . ?
C74 C73 H73A 107.9 . . ?
Si11 C73 H73A 107.9 . . ?
C74 C73 H73B 107.9 . . ?
Si11 C73 H73B 107.9 . . ?
H73A C73 H73B 107.2 . . ?
C76 C74 C75 112.3(16) . . ?
C76 C74 C73 111.5(15) . . ?
C75 C74 C73 113.6(15) . . ?
C76 C74 H74 106.2 . . ?
C75 C74 H74 106.2 . . ?
C73 C74 H74 106.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si11 O15' Si10 142(4) . . ?
Si14 O16' Si11 140.9(6) . . ?
Si16 O17' Si14 157.8(10) . . ?
Si16 O18' Si10 149(2) . . ?
Si22 O20' Si20 141.9(7) . . ?
Si11 O21' Si20 158.1(8) . . ?
Si14 O22' Si22 148.3(7) . . ?
Si24 O24' Si22 157.5(11) . . ?
Si24 O25' Si18 143.6(6) . . ?
Si20 O26' Si18 147.0(8) . . ?
C34' C33' Si5 110.8(19) . . ?
C34' C33' H33C 109.5 . . ?
Si5 C33' H33C 109.5 . . ?
C34' C33' H33D 109.5 . . ?
Si5 C33' H33D 109.5 . . ?
H33C C33' H33D 108.1 . . ?
C35' C34' C33' 119(2) . . ?
C35' C34' C36' 92.3(19) . . ?
C33' C34' C36' 95.8(19) . . ?
C35' C34' H34' 115.2 . . ?
C33' C34' H34' 115.2 . . ?
C36' C34' H34' 115.2 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C34' C36' H36D 109.5 . . ?
C34' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C34' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C46' C45' Si8 116.4(10) . . ?
C46' C45' H45C 108.2 . . ?
Si8 C45' H45C 108.2 . . ?
C46' C45' H45D 108.2 . . ?
Si8 C45' H45D 108.2 . . ?
H45C C45' H45D 107.3 . . ?
C47' C46' C48' 109.8(18) . . ?
C47' C46' C45' 109.3(17) . . ?
C48' C46' C45' 104.1(16) . . ?
C47' C46' H46' 111.1 . . ?
C48' C46' H46' 111.1 . . ?
C45' C46' H46' 111.1 . . ?
C46' C47' H47D 109.5 . . ?
C46' C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C46' C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C46' C48' H48D 109.5 . . ?
C46' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C46' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C50' C49' Si14 119.7(10) . . ?
C50' C49' H49C 107.4 . . ?
Si14 C49' H49C 107.4 . . ?
C50' C49' H49D 107.4 . . ?
Si14 C49' H49D 107.4 . . ?
H49C C49' H49D 106.9 . . ?
C51' C50' C49' 113.7(19) . . ?
C51' C50' C52' 109(2) . . ?
C49' C50' C52' 106.3(16) . . ?
C51' C50' H50' 109.4 . . ?
C49' C50' H50' 109.4 . . ?
C52' C50' H50' 109.4 . . ?
C50' C51' H51D 109.5 . . ?
C50' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C50' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 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 . . ?
C54 C53' Si22 118.0(8) . . ?
C54 C53' H53C 107.8 . . ?
Si22 C53' H53C 107.8 . . ?
C54 C53' H53D 107.8 . . ?
Si22 C53' H53D 107.8 . . ?
H53C C53' H53D 107.2 . . ?
C55' C54' C53 111.4(7) . . ?
C55' C54' C56' 108.6(8) . . ?
C53 C54' C56' 109.7(6) . . ?
C55' C54' H54' 109.0 . . ?
C53 C54' H54' 109.0 . . ?
C56' C54' H54' 109.0 . . ?
C54' C55' H55D 109.5 . . ?
C54' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
C54' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C54' C56' H56D 109.5 . . ?
C54' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C54' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C62' C61' Si16 119.5(18) . . ?
C62' C61' H61C 107.4 . . ?
Si16 C61' H61C 107.4 . . ?
C62' C61' H61D 107.4 . . ?
Si16 C61' H61D 107.4 . . ?
H61C C61' H61D 107.0 . . ?
C64' C62' C61' 113.5(18) . . ?
C64' C62' C63' 106.5(15) . . ?
C61' C62' C63' 112.6(17) . . ?
C64' C62' H62' 108.0 . . ?
C61' C62' H62' 108.0 . . ?
C63' C62' H62' 108.0 . . ?
C62' C63' H63D 109.5 . . ?
C62' C63' H63E 109.5 . . ?
H63D C63' H63E 109.5 . . ?
C62' C63' H63F 109.5 . . ?
H63D C63' H63F 109.5 . . ?
H63E C63' H63F 109.5 . . ?
C62' C64' H64D 109.5 . . ?
C62' C64' H64E 109.5 . . ?
H64D C64' H64E 109.5 . . ?
C62' C64' H64F 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
C66 C65' Si19 119.6(6) . . ?
C66 C65' H65C 107.4 . . ?
Si19 C65' H65C 107.4 . . ?
C66 C65' H65D 107.4 . . ?
Si19 C65' H65D 107.4 . . ?
H65C C65' H65D 107.0 . . ?
C65 C66 C68 132.0(8) . . ?
C65 C66 C67 111.4(8) . . ?
C68 C66 C67 108.6(6) . . ?
C65 C66 C65' 27.2(9) . . ?
C68 C66 C65' 111.8(6) . . ?
C67 C66 C65' 111.5(6) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69' Si17 116.8(14) . . ?
C70 C69' H69C 108.1 . . ?
Si17 C69' H69C 108.1 . . ?
C70 C69' H69D 108.1 . . ?
Si17 C69' H69D 108.1 . . ?
H69C C69' H69D 107.3 . . ?
C72 C70' C69 116(2) . . ?
C72 C70' C71 117(2) . . ?
C69 C70' C71 119(2) . . ?
C72 C70' H70' 99.2 . . ?
C69 C70' H70' 99.2 . . ?
C71 C70' H70' 99.2 . . ?
C70 C71' H71D 109.5 . . ?
C70 C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C70 C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C70 C72' H72A 109.5 . . ?
C70 C72' H72B 109.5 . . ?
H72A C72' H72B 109.5 . . ?
C70 C72' H72C 109.5 . . ?
H72A C72' H72C 109.5 . . ?
H72B C72' H72C 109.5 . . ?
C74' C73' Si12 116.8(8) . . ?
C74' C73' H73C 108.1 . . ?
Si12 C73' H73C 108.1 . . ?
C74' C73' H73D 108.1 . . ?
Si12 C73' H73D 108.1 . . ?
H73C C73' H73D 107.3 . . ?
C76' C74' C75' 109.4(12) . . ?
C76' C74' C73' 112.4(12) . . ?
C75' C74' C73' 110.1(12) . . ?
C76' C74' H74' 108.3 . . ?
C75' C74' H74' 108.3 . . ?
C73' C74' H74' 108.3 . . ?
C74' C75' H75D 109.5 . . ?
C74' C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
C74' C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C74' C76' H76D 109.5 . . ?
C74' C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
C74' C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 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
Zn1 O2 1.916(4) . ?
Zn1 O1 1.922(3) . ?
Zn1 N1 1.996(3) . ?
Zn1 N2 2.012(3) . ?
Si1 O7 1.614(3) . ?
Si1 O6 1.617(3) . ?
Si1 O3 1.621(3) . ?
Si1 C10 1.839(4) . ?
Si2 O3 1.614(3) . ?
Si2 O4 1.617(3) . ?
Si2 O8 1.619(3) . ?
Si2 C21 1.834(4) . ?
Si3 O5 1.618(3) . ?
Si3 O4 1.621(3) . ?
Si3 O9 1.624(3) . ?
Si3 C25 1.843(4) . ?
Si4 O5 1.615(3) . ?
Si4 O10 1.617(3) . ?
Si4 O6 1.624(3) . ?
Si4 C29 1.837(4) . ?
Si5 O14 1.616(4) . ?
Si5 O11 1.620(3) . ?
Si5 O7 1.622(3) . ?
Si5 C33 1.837(8) . ?
Si5 C33' 1.86(3) . ?
Si6 O12 1.614(3) . ?
Si6 O11 1.616(3) . ?
Si6 O8 1.620(3) . ?
Si6 C37 1.847(4) . ?
Si7 O9 1.617(3) . ?
Si7 O13 1.618(3) . ?
Si7 O12 1.629(3) . ?
Si7 C41 1.845(4) . ?
Si8 O13 1.617(3) . ?
Si8 O10 1.619(3) . ?
Si8 O14 1.626(3) . ?
Si8 C45' 1.840(11) . ?
Si8 C45 1.859(11) . ?
Si9 O18 1.51(3) . ?
Si9 O19 1.53(2) . ?
Si9 O15 1.55(4) . ?
Si9 C20 1.89(2) . ?
Si10 O19 1.70(3) . ?
Si10 O15' 1.72(5) . ?
Si10 C20 1.79(2) . ?
Si10 O18' 1.79(3) . ?
Si11 O15' 1.53(5) . ?
Si11 O21' 1.605(10) . ?
Si11 O16' 1.623(12) . ?
Si11 C73 1.820(16) . ?
Si12 O21 1.615(7) . ?
Si12 O16 1.629(7) . ?
Si12 O15 1.75(3) . ?
Si12 C73' 1.837(11) . ?
Si13 O17 1.608(10) . ?
Si13 O22 1.622(8) . ?
Si13 O16 1.626(7) . ?
Si13 C49 1.837(10) . ?
Si14 O22' 1.596(10) . ?
Si14 O16' 1.608(10) . ?
Si14 O17' 1.635(13) . ?
Si14 C49' 1.848(15) . ?
Si15 O17 1.632(13) . ?
Si15 O18 1.669(15) . ?
Si15 O23 1.785(6) . ?
Si15 C61 1.86(2) . ?
Si16 O23 1.404(9) . ?
Si16 O18' 1.563(16) . ?
Si16 O17' 1.591(17) . ?
Si16 C61' 1.80(3) . ?
Si17 O19 1.533(6) . ?
Si17 O25 1.610(9) . ?
Si17 O26 1.624(10) . ?
Si17 C69' 1.93(2) . ?
Si18 O25' 1.642(13) . ?
Si18 O26' 1.645(13) . ?
Si18 C69 1.72(4) . ?
Si18 O19 1.755(7) . ?
Si19 O21 1.603(7) . ?
Si19 O20 1.613(7) . ?
Si19 O26 1.628(8) . ?
Si19 C65' 1.831(9) . ?
Si20 O21' 1.610(9) . ?
Si20 O26' 1.619(12) . ?
Si20 O20' 1.630(14) . ?
Si20 C65 1.865(15) . ?
Si21 O22 1.599(9) . ?
Si21 O20 1.640(7) . ?
Si21 O24 1.642(8) . ?
Si21 C53 1.824(8) . ?
Si22 O20' 1.610(13) . ?
Si22 O24' 1.619(14) . ?
Si22 O22' 1.625(10) . ?
Si22 C53' 1.804(13) . ?
Si23 O23 1.498(5) . ?
Si23 O24 1.618(10) . ?
Si23 O25 1.639(8) . ?
Si23 C57 1.984(6) . ?
Si24 C57 1.590(7) . ?
Si24 O25' 1.599(14) . ?
Si24 O24' 1.606(16) . ?
Si24 O23 1.802(7) . ?
O1 C1 1.303(5) . ?
O2 C11 1.303(6) . ?
N1 C7 1.294(6) . ?
N1 C8 1.474(5) . ?
N2 C17 1.303(6) . ?
N2 C18 1.466(6) . ?
C1 C2 1.402(6) . ?
C1 C6 1.424(6) . ?
C2 C3 1.375(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.433(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.435(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.512(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.527(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.416(6) . ?
C11 C12 1.425(8) . ?
C12 C13 1.366(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.431(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.416(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.521(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.534(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.506(8) . ?
C22 C24 1.523(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.543(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.498(10) . ?
C26 C28 1.515(7) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.543(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.513(7) . ?
C30 C31 1.523(6) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.601(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.506(13) . ?
C34 C36 1.536(13) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.532(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C40 1.514(7) . ?
C38 C39 1.522(9) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.492(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C44 1.441(9) . ?
C42 C43 1.565(8) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.605(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.48(2) . ?
C46 C48 1.58(2) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.513(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C52 1.52(2) . ?
C50 C51 1.524(19) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
C53 C54' 1.524(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.547(17) . ?
C54 C53' 1.557(15) . ?
C54 C56 1.574(15) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.526(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C60 1.518(10) . ?
C58 C59 1.527(10) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.41(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.510(16) . ?
C62 C64 1.546(19) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.478(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C69 C70' 1.43(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C72' 1.44(2) . ?
C70 C69' 1.54(3) . ?
C70 C71' 1.71(3) . ?
C70 H70 1.0000 . ?
C71 C70' 1.57(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C70' 1.28(3) . ?
C72 H72D 0.9800 . ?
C72 H72E 0.9800 . ?
C72 H72F 0.9800 . ?
C73 C74 1.543(17) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C76 1.52(2) . ?
C74 C75 1.53(3) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C33' C34' 1.540(4) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' C35' 1.540(4) . ?
C34' C36' 1.89(4) . ?
C34' H34' 1.0000 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C45' C46' 1.60(2) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' C47' 1.40(2) . ?
C46' C48' 1.53(3) . ?
C46' H46' 1.0000 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' C50' 1.54(3) . ?
C49' H49C 0.9900 . ?
C49' H49D 0.9900 . ?
C50' C51' 1.48(3) . ?
C50' C52' 1.54(3) . ?
C50' H50' 1.0000 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' H52A 0.9800 . ?
C52' H52B 0.9800 . ?
C52' H52C 0.9800 . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54' C55' 1.522(11) . ?
C54' C56' 1.571(12) . ?
C54' H54' 1.0000 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
C61' C62' 1.50(3) . ?
C61' H61C 0.9900 . ?
C61' H61D 0.9900 . ?
C62' C64' 1.48(2) . ?
C62' C63' 1.59(2) . ?
C62' H62' 1.0000 . ?
C63' H63D 0.9800 . ?
C63' H63E 0.9800 . ?
C63' H63F 0.9800 . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?
C65' C66 1.518(9) . ?
C65' H65C 0.9900 . ?
C65' H65D 0.9900 . ?
C66 C68 1.496(9) . ?
C66 C67 1.507(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69' H69C 0.9900 . ?
C69' H69D 0.9900 . ?
C70' H70' 1.0000 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' H72A 0.9800 . ?
C72' H72B 0.9800 . ?
C72' H72C 0.9800 . ?
C73' C74' 1.548(13) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' C76' 1.526(19) . ?
C74' C75' 1.54(2) . ?
C74' H74' 1.0000 . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?
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
O2 Zn1 O1 C1 94.4(4) . . . . ?
N1 Zn1 O1 C1 -21.6(4) . . . . ?
N2 Zn1 O1 C1 -157.6(4) . . . . ?
O1 Zn1 O2 C11 101.6(3) . . . . ?
N1 Zn1 O2 C11 -151.6(3) . . . . ?
N2 Zn1 O2 C11 -15.4(3) . . . . ?
O4 Si2 O3 Si1 51.8(5) . . . . ?
O8 Si2 O3 Si1 -67.3(5) . . . . ?
C21 Si2 O3 Si1 173.8(5) . . . . ?
O7 Si1 O3 Si2 66.2(5) . . . . ?
O6 Si1 O3 Si2 -53.5(5) . . . . ?
C10 Si1 O3 Si2 -175.0(5) . . . . ?
O3 Si2 O4 Si3 -59.0(3) . . . . ?
O8 Si2 O4 Si3 59.6(4) . . . . ?
C21 Si2 O4 Si3 177.2(3) . . . . ?
O5 Si3 O4 Si2 59.9(3) . . . . ?
O9 Si3 O4 Si2 -58.8(3) . . . . ?
C25 Si3 O4 Si2 -178.1(3) . . . . ?
O10 Si4 O5 Si3 -60.9(5) . . . . ?
O6 Si4 O5 Si3 57.3(5) . . . . ?
C29 Si4 O5 Si3 175.4(4) . . . . ?
O4 Si3 O5 Si4 -56.1(5) . . . . ?
O9 Si3 O5 Si4 62.2(5) . . . . ?
C25 Si3 O5 Si4 -177.0(4) . . . . ?
O7 Si1 O6 Si4 -58.5(4) . . . . ?
O3 Si1 O6 Si4 60.6(4) . . . . ?
C10 Si1 O6 Si4 -179.3(3) . . . . ?
O5 Si4 O6 Si1 -61.1(4) . . . . ?
O10 Si4 O6 Si1 57.1(4) . . . . ?
C29 Si4 O6 Si1 -180.0(3) . . . . ?
O6 Si1 O7 Si5 73.7(4) . . . . ?
O3 Si1 O7 Si5 -45.8(4) . . . . ?
C10 Si1 O7 Si5 -164.4(4) . . . . ?
O14 Si5 O7 Si1 -71.4(4) . . . . ?
O11 Si5 O7 Si1 47.4(4) . . . . ?
C33 Si5 O7 Si1 164.9(4) . . . . ?
C33' Si5 O7 Si1 178.8(9) . . . . ?
O3 Si2 O8 Si6 49.2(4) . . . . ?
O4 Si2 O8 Si6 -69.5(4) . . . . ?
C21 Si2 O8 Si6 171.5(3) . . . . ?
O12 Si6 O8 Si2 68.3(4) . . . . ?
O11 Si6 O8 Si2 -50.8(4) . . . . ?
C37 Si6 O8 Si2 -170.1(3) . . . . ?
O13 Si7 O9 Si3 50.8(4) . . . . ?
O12 Si7 O9 Si3 -67.8(4) . . . . ?
C41 Si7 O9 Si3 170.6(4) . . . . ?
O5 Si3 O9 Si7 -49.2(4) . . . . ?
O4 Si3 O9 Si7 68.8(4) . . . . ?
C25 Si3 O9 Si7 -171.5(4) . . . . ?
O5 Si4 O10 Si8 45.8(4) . . . . ?
O6 Si4 O10 Si8 -72.7(4) . . . . ?
C29 Si4 O10 Si8 167.4(4) . . . . ?
O13 Si8 O10 Si4 -47.4(4) . . . . ?
O14 Si8 O10 Si4 70.8(4) . . . . ?
C45' Si8 O10 Si4 -173.6(8) . . . . ?
C45 Si8 O10 Si4 -165.3(6) . . . . ?
O12 Si6 O11 Si5 -46.9(6) . . . . ?
O8 Si6 O11 Si5 71.7(6) . . . . ?
C37 Si6 O11 Si5 -167.0(5) . . . . ?
O14 Si5 O11 Si6 48.0(6) . . . . ?
O7 Si5 O11 Si6 -70.5(6) . . . . ?
C33 Si5 O11 Si6 171.7(6) . . . . ?
C33' Si5 O11 Si6 163.3(11) . . . . ?
O11 Si6 O12 Si7 60.6(4) . . . . ?
O8 Si6 O12 Si7 -57.7(4) . . . . ?
C37 Si6 O12 Si7 179.8(4) . . . . ?
O9 Si7 O12 Si6 57.1(4) . . . . ?
O13 Si7 O12 Si6 -61.4(4) . . . . ?
C41 Si7 O12 Si6 179.9(4) . . . . ?
O10 Si8 O13 Si7 65.3(5) . . . . ?
O14 Si8 O13 Si7 -53.2(5) . . . . ?
C45' Si8 O13 Si7 -166.1(6) . . . . ?
C45 Si8 O13 Si7 177.1(6) . . . . ?
O9 Si7 O13 Si8 -66.7(5) . . . . ?
O12 Si7 O13 Si8 51.7(5) . . . . ?
C41 Si7 O13 Si8 171.4(5) . . . . ?
O11 Si5 O14 Si8 -64.6(4) . . . . ?
O7 Si5 O14 Si8 53.8(4) . . . . ?
C33 Si5 O14 Si8 174.7(4) . . . . ?
C33' Si5 O14 Si8 169.2(7) . . . . ?
O13 Si8 O14 Si5 65.7(4) . . . . ?
O10 Si8 O14 Si5 -52.9(4) . . . . ?
C45' Si8 O14 Si5 -176.2(7) . . . . ?
C45 Si8 O14 Si5 -167.6(7) . . . . ?
O18 Si9 O15 Si12 58(7) . . . . ?
O19 Si9 O15 Si12 -73(6) . . . . ?
C20 Si9 O15 Si12 168(6) . . . . ?
O21 Si12 O15 Si9 62(6) . . . . ?
O16 Si12 O15 Si9 -52(7) . . . . ?
C73' Si12 O15 Si9 179(6) . . . . ?
O17 Si13 O16 Si12 -69.7(8) . . . . ?
O22 Si13 O16 Si12 48.8(8) . . . . ?
C49 Si13 O16 Si12 170.5(7) . . . . ?
O21 Si12 O16 Si13 -46.4(8) . . . . ?
O15 Si12 O16 Si13 64.4(18) . . . . ?
C73' Si12 O16 Si13 -167.0(7) . . . . ?
O22 Si13 O17 Si15 -62.6(14) . . . . ?
O16 Si13 O17 Si15 55.5(14) . . . . ?
C49 Si13 O17 Si15 176.3(13) . . . . ?
O18 Si15 O17 Si13 -49.1(17) . . . . ?
O23 Si15 O17 Si13 68.9(14) . . . . ?
C61 Si15 O17 Si13 -173.3(14) . . . . ?
O19 Si9 O18 Si15 58(3) . . . . ?
O15 Si9 O18 Si15 -69(4) . . . . ?
C20 Si9 O18 Si15 180(2) . . . . ?
O17 Si15 O18 Si9 63(3) . . . . ?
O23 Si15 O18 Si9 -56(3) . . . . ?
C61 Si15 O18 Si9 -176(3) . . . . ?
O25 Si17 O19 Si9 69.1(13) . . . . ?
O26 Si17 O19 Si9 -50.4(14) . . . . ?
C69' Si17 O19 Si9 -173.4(14) . . . . ?
O25 Si17 O19 Si10 74.6(12) . . . . ?
O26 Si17 O19 Si10 -45.0(13) . . . . ?
C69' Si17 O19 Si10 -168.0(13) . . . . ?
O25 Si17 O19 Si18 -70.0(17) . . . . ?
O26 Si17 O19 Si18 170.5(19) . . . . ?
C69' Si17 O19 Si18 47.5(17) . . . . ?
O18 Si9 O19 Si17 -77.8(19) . . . . ?
O15 Si9 O19 Si17 50(2) . . . . ?
C20 Si9 O19 Si17 164.6(6) . . . . ?
O18 Si9 O19 Si10 171(24) . . . . ?
O15 Si9 O19 Si10 -62(22) . . . . ?
C20 Si9 O19 Si10 53(22) . . . . ?
O18 Si9 O19 Si18 -54(3) . . . . ?
O15 Si9 O19 Si18 74(2) . . . . ?
C20 Si9 O19 Si18 -171.5(10) . . . . ?
O15' Si10 O19 Si17 37(2) . . . . ?
C20 Si10 O19 Si17 163.3(6) . . . . ?
O18' Si10 O19 Si17 -73.8(16) . . . . ?
O15' Si10 O19 Si9 111(23) . . . . ?
C20 Si10 O19 Si9 -124(23) . . . . ?
O18' Si10 O19 Si9 -1(22) . . . . ?
O15' Si10 O19 Si18 61(2) . . . . ?
C20 Si10 O19 Si18 -173.7(10) . . . . ?
O18' Si10 O19 Si18 -51(2) . . . . ?
O25' Si18 O19 Si17 109.1(19) . . . . ?
O26' Si18 O19 Si17 -9.2(14) . . . . ?
C69 Si18 O19 Si17 -127(2) . . . . ?
O25' Si18 O19 Si9 47.0(19) . . . . ?
O26' Si18 O19 Si9 -71.3(19) . . . . ?
C69 Si18 O19 Si9 171(2) . . . . ?
O25' Si18 O19 Si10 52.8(18) . . . . ?
O26' Si18 O19 Si10 -65.5(18) . . . . ?
C69 Si18 O19 Si10 177.2(19) . . . . ?
O21 Si19 O20 Si21 34.7(9) . . . . ?
O26 Si19 O20 Si21 -84.4(8) . . . . ?
C65' Si19 O20 Si21 155.6(7) . . . . ?
O22 Si21 O20 Si19 -36.2(9) . . . . ?
O24 Si21 O20 Si19 83.2(8) . . . . ?
C53 Si21 O20 Si19 -154.2(7) . . . . ?
O20 Si19 O21 Si12 -84.8(12) . . . . ?
O26 Si19 O21 Si12 34.2(12) . . . . ?
C65' Si19 O21 Si12 155.9(10) . . . . ?
O16 Si12 O21 Si19 88.5(11) . . . . ?
O15 Si12 O21 Si19 -25.9(16) . . . . ?
C73' Si12 O21 Si19 -147.6(11) . . . . ?
O20 Si21 O22 Si13 84.8(9) . . . . ?
O24 Si21 O22 Si13 -33.5(10) . . . . ?
C53 Si21 O22 Si13 -154.0(9) . . . . ?
O17 Si13 O22 Si21 29.3(10) . . . . ?
O16 Si13 O22 Si21 -89.7(9) . . . . ?
C49 Si13 O22 Si21 149.0(9) . . . . ?
O18' Si16 O23 Si23 83.0(14) . . . . ?
O17' Si16 O23 Si23 -33.6(12) . . . . ?
C61' Si16 O23 Si23 -152.5(9) . . . . ?
O18' Si16 O23 Si15 -30(5) . . . . ?
O17' Si16 O23 Si15 -146(6) . . . . ?
C61' Si16 O23 Si15 95(6) . . . . ?
O18' Si16 O23 Si24 76.3(16) . . . . ?
O17' Si16 O23 Si24 -40.3(16) . . . . ?
C61' Si16 O23 Si24 -159.2(11) . . . . ?
O24 Si23 O23 Si16 43.1(9) . . . . ?
O25 Si23 O23 Si16 -79.1(9) . . . . ?
C57 Si23 O23 Si16 162.6(8) . . . . ?
O24 Si23 O23 Si15 53.6(8) . . . . ?
O25 Si23 O23 Si15 -68.7(7) . . . . ?
C57 Si23 O23 Si15 173.0(6) . . . . ?
O24 Si23 O23 Si24 -150.0(18) . . . . ?
O25 Si23 O23 Si24 87.7(16) . . . . ?
C57 Si23 O23 Si24 -30.6(15) . . . . ?
O17 Si15 O23 Si16 27(5) . . . . ?
O18 Si15 O23 Si16 147(6) . . . . ?
C61 Si15 O23 Si16 -90(6) . . . . ?
O17 Si15 O23 Si23 -47.9(9) . . . . ?
O18 Si15 O23 Si23 72.2(11) . . . . ?
C61 Si15 O23 Si23 -165.2(8) . . . . ?
O17 Si15 O23 Si24 -60.2(12) . . . . ?
O18 Si15 O23 Si24 59.9(13) . . . . ?
C61 Si15 O23 Si24 -177.5(10) . . . . ?
C57 Si24 O23 Si16 158.1(11) . . . . ?
O25' Si24 O23 Si16 -74.4(13) . . . . ?
O24' Si24 O23 Si16 40.0(14) . . . . ?
C57 Si24 O23 Si23 139.3(19) . . . . ?
O25' Si24 O23 Si23 -93.2(17) . . . . ?
O24' Si24 O23 Si23 21.2(15) . . . . ?
C57 Si24 O23 Si15 173.4(8) . . . . ?
O25' Si24 O23 Si15 -59.1(11) . . . . ?
O24' Si24 O23 Si15 55.4(12) . . . . ?
O23 Si23 O24 Si21 -77.3(9) . . . . ?
O25 Si23 O24 Si21 45.7(10) . . . . ?
C57 Si23 O24 Si21 165.8(8) . . . . ?
O22 Si21 O24 Si23 68.0(9) . . . . ?
O20 Si21 O24 Si23 -51.0(10) . . . . ?
C53 Si21 O24 Si23 -174.1(8) . . . . ?
O19 Si17 O25 Si23 -48.8(13) . . . . ?
O26 Si17 O25 Si23 72.3(13) . . . . ?
C69' Si17 O25 Si23 -169.2(12) . . . . ?
O23 Si23 O25 Si17 52.3(13) . . . . ?
O24 Si23 O25 Si17 -71.8(13) . . . . ?
C57 Si23 O25 Si17 168.1(11) . . . . ?
O19 Si17 O26 Si19 70.9(11) . . . . ?
O25 Si17 O26 Si19 -46.2(11) . . . . ?
C69' Si17 O26 Si19 -164.2(11) . . . . ?
O21 Si19 O26 Si17 -66.9(10) . . . . ?
O20 Si19 O26 Si17 52.0(11) . . . . ?
C65' Si19 O26 Si17 170.9(9) . . . . ?
O2 Zn1 N1 C7 -102.8(4) . . . . ?
O1 Zn1 N1 C7 16.1(4) . . . . ?
N2 Zn1 N1 C7 139.7(3) . . . . ?
O2 Zn1 N1 C8 75.9(3) . . . . ?
O1 Zn1 N1 C8 -165.2(3) . . . . ?
N2 Zn1 N1 C8 -41.6(4) . . . . ?
O2 Zn1 N2 C17 14.3(3) . . . . ?
O1 Zn1 N2 C17 -105.1(3) . . . . ?
N1 Zn1 N2 C17 137.8(3) . . . . ?
O2 Zn1 N2 C18 -171.3(3) . . . . ?
O1 Zn1 N2 C18 69.3(3) . . . . ?
N1 Zn1 N2 C18 -47.8(4) . . . . ?
Zn1 O1 C1 C2 -164.5(4) . . . . ?
Zn1 O1 C1 C6 16.3(7) . . . . ?
O1 C1 C2 C3 179.9(6) . . . . ?
C6 C1 C2 C3 -0.8(9) . . . . ?
C1 C2 C3 C4 2.5(10) . . . . ?
C2 C3 C4 C5 -2.7(10) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
O1 C1 C6 C5 178.6(5) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
O1 C1 C6 C7 0.9(8) . . . . ?
C2 C1 C6 C7 -178.3(5) . . . . ?
C4 C5 C6 C1 0.4(8) . . . . ?
C4 C5 C6 C7 178.3(5) . . . . ?
C8 N1 C7 C6 175.7(4) . . . . ?
Zn1 N1 C7 C6 -5.5(7) . . . . ?
C1 C6 C7 N1 -6.6(8) . . . . ?
C5 C6 C7 N1 175.7(5) . . . . ?
C7 N1 C8 C9 -126.8(4) . . . . ?
Zn1 N1 C8 C9 54.4(5) . . . . ?
N1 C8 C9 C10 177.7(4) . . . . ?
C8 C9 C10 Si1 172.3(4) . . . . ?
O7 Si1 C10 C9 55.1(4) . . . . ?
O6 Si1 C10 C9 176.2(3) . . . . ?
O3 Si1 C10 C9 -63.3(4) . . . . ?
Zn1 O2 C11 C16 9.9(6) . . . . ?
Zn1 O2 C11 C12 -170.0(3) . . . . ?
O2 C11 C12 C13 -179.9(4) . . . . ?
C16 C11 C12 C13 0.2(7) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C12 C13 C14 C15 -1.3(9) . . . . ?
C13 C14 C15 C16 0.4(8) . . . . ?
O2 C11 C16 C17 1.2(7) . . . . ?
C12 C11 C16 C17 -178.9(4) . . . . ?
O2 C11 C16 C15 179.0(4) . . . . ?
C12 C11 C16 C15 -1.1(6) . . . . ?
C14 C15 C16 C11 0.8(7) . . . . ?
C14 C15 C16 C17 178.8(5) . . . . ?
C18 N2 C17 C16 176.2(4) . . . . ?
Zn1 N2 C17 C16 -9.1(6) . . . . ?
C11 C16 C17 N2 -1.0(7) . . . . ?
C15 C16 C17 N2 -178.8(4) . . . . ?
C17 N2 C18 C19 133.5(4) . . . . ?
Zn1 N2 C18 C19 -40.9(4) . . . . ?
N2 C18 C19 C20 -61.4(5) . . . . ?
C18 C19 C20 Si10 178.7(9) . . . . ?
C18 C19 C20 Si9 -176.8(7) . . . . ?
O19 Si10 C20 C19 82.2(8) . . . . ?
O15' Si10 C20 C19 -157.1(17) . . . . ?
O18' Si10 C20 C19 -30(2) . . . . ?
O19 Si10 C20 Si9 25(10) . . . . ?
O15' Si10 C20 Si9 146(11) . . . . ?
O18' Si10 C20 Si9 -87(10) . . . . ?
O18 Si9 C20 C19 -42.2(15) . . . . ?
O19 Si9 C20 C19 83.7(9) . . . . ?
O15 Si9 C20 C19 -157.6(16) . . . . ?
O18 Si9 C20 Si10 82(10) . . . . ?
O19 Si9 C20 Si10 -152(11) . . . . ?
O15 Si9 C20 Si10 -33(10) . . . . ?
O3 Si2 C21 C22 -66.0(4) . . . . ?
O4 Si2 C21 C22 55.5(4) . . . . ?
O8 Si2 C21 C22 174.4(3) . . . . ?
Si2 C21 C22 C23 75.3(5) . . . . ?
Si2 C21 C22 C24 -165.5(4) . . . . ?
O5 Si3 C25 C26 62.0(4) . . . . ?
O4 Si3 C25 C26 -58.0(4) . . . . ?
O9 Si3 C25 C26 -177.0(3) . . . . ?
Si3 C25 C26 C27 -69.8(6) . . . . ?
Si3 C25 C26 C28 165.8(4) . . . . ?
O5 Si4 C29 C30 -177.1(3) . . . . ?
O10 Si4 C29 C30 61.7(4) . . . . ?
O6 Si4 C29 C30 -58.4(4) . . . . ?
Si4 C29 C30 C32 -71.5(5) . . . . ?
Si4 C29 C30 C31 166.1(3) . . . . ?
O14 Si5 C33 C34 47.1(7) . . . . ?
O11 Si5 C33 C34 -74.1(7) . . . . ?
O7 Si5 C33 C34 168.1(6) . . . . ?
C33' Si5 C33 C34 72(4) . . . . ?
Si5 C33 C34 C35 80.2(9) . . . . ?
Si5 C33 C34 C36 179.9(8) . . . . ?
O12 Si6 C37 C38 67.2(5) . . . . ?
O11 Si6 C37 C38 -172.9(4) . . . . ?
O8 Si6 C37 C38 -53.7(5) . . . . ?
Si6 C37 C38 C40 -161.1(5) . . . . ?
Si6 C37 C38 C39 75.6(6) . . . . ?
O9 Si7 C41 C42 60.6(5) . . . . ?
O13 Si7 C41 C42 -179.4(4) . . . . ?
O12 Si7 C41 C42 -60.4(5) . . . . ?
Si7 C41 C42 C44 -67.7(7) . . . . ?
Si7 C41 C42 C43 172.8(6) . . . . ?
O13 Si8 C45 C46 71.1(11) . . . . ?
O10 Si8 C45 C46 -172.6(10) . . . . ?
O14 Si8 C45 C46 -54.1(13) . . . . ?
C45' Si8 C45 C46 -21(4) . . . . ?
Si8 C45 C46 C47 -77.6(16) . . . . ?
Si8 C45 C46 C48 165.6(12) . . . . ?
O17 Si13 C49 C50 45.9(10) . . . . ?
O22 Si13 C49 C50 -73.8(9) . . . . ?
O16 Si13 C49 C50 166.2(8) . . . . ?
Si13 C49 C50 C52 65.7(15) . . . . ?
Si13 C49 C50 C51 -171.4(9) . . . . ?
O22 Si21 C53 C54' -175.7(5) . . . . ?
O20 Si21 C53 C54' -56.3(7) . . . . ?
O24 Si21 C53 C54' 64.6(6) . . . . ?
O25' Si24 C57 C58 55.1(8) . . . . ?
O24' Si24 C57 C58 -65.3(7) . . . . ?
O23 Si24 C57 C58 179.4(4) . . . . ?
O25' Si24 C57 Si23 -169(3) . . . . ?
O24' Si24 C57 Si23 71(2) . . . . ?
O23 Si24 C57 Si23 -44(2) . . . . ?
O23 Si23 C57 C58 172.2(4) . . . . ?
O24 Si23 C57 C58 -66.6(6) . . . . ?
O25 Si23 C57 C58 53.2(6) . . . . ?
O23 Si23 C57 Si24 125(3) . . . . ?
O24 Si23 C57 Si24 -114(2) . . . . ?
O25 Si23 C57 Si24 6(2) . . . . ?
Si24 C57 C58 C60 156.8(7) . . . . ?
Si23 C57 C58 C60 149.4(6) . . . . ?
Si24 C57 C58 C59 -80.3(8) . . . . ?
Si23 C57 C58 C59 -87.7(8) . . . . ?
O17 Si15 C61 C62 -177.6(18) . . . . ?
O18 Si15 C61 C62 60(2) . . . . ?
O23 Si15 C61 C62 -60(2) . . . . ?
Si15 C61 C62 C63 -164.4(16) . . . . ?
Si15 C61 C62 C64 73(2) . . . . ?
O21' Si20 C65 C66 -43(2) . . . . ?
O26' Si20 C65 C66 77.9(17) . . . . ?
O20' Si20 C65 C66 -162.2(15) . . . . ?
O25' Si18 C69 C70' -170.2(18) . . . . ?
O26' Si18 C69 C70' -49(2) . . . . ?
O19 Si18 C69 C70' 65(2) . . . . ?
O15' Si11 C73 C74 52(2) . . . . ?
O21' Si11 C73 C74 176.6(14) . . . . ?
O16' Si11 C73 C74 -62.5(17) . . . . ?
Si11 C73 C74 C76 -158.4(17) . . . . ?
Si11 C73 C74 C75 73(2) . . . . ?
O21' Si11 O15' Si10 44(4) . . . . ?
O16' Si11 O15' Si10 -79(4) . . . . ?
C73 Si11 O15' Si10 161(4) . . . . ?
O19 Si10 O15' Si11 -41(4) . . . . ?
C20 Si10 O15' Si11 -161(3) . . . . ?
O18' Si10 O15' Si11 67(5) . . . . ?
O22' Si14 O16' Si11 54.2(11) . . . . ?
O17' Si14 O16' Si11 -64.4(12) . . . . ?
C49' Si14 O16' Si11 177.3(10) . . . . ?
O15' Si11 O16' Si14 80(2) . . . . ?
O21' Si11 O16' Si14 -48.6(12) . . . . ?
C73 Si11 O16' Si14 -169.9(11) . . . . ?
O23 Si16 O17' Si14 68(2) . . . . ?
O18' Si16 O17' Si14 -50(2) . . . . ?
C61' Si16 O17' Si14 -169(2) . . . . ?
O22' Si14 O17' Si16 -69(2) . . . . ?
O16' Si14 O17' Si16 51(2) . . . . ?
C49' Si14 O17' Si16 169.2(18) . . . . ?
O23 Si16 O18' Si10 -63(4) . . . . ?
O17' Si16 O18' Si10 54(4) . . . . ?
C61' Si16 O18' Si10 170(4) . . . . ?
O19 Si10 O18' Si16 54(4) . . . . ?
O15' Si10 O18' Si16 -58(5) . . . . ?
C20 Si10 O18' Si16 171(3) . . . . ?
O24' Si22 O20' Si20 66.3(12) . . . . ?
O22' Si22 O20' Si20 -52.9(13) . . . . ?
C53' Si22 O20' Si20 -173.2(10) . . . . ?
O21' Si20 O20' Si22 46.7(13) . . . . ?
O26' Si20 O20' Si22 -72.4(12) . . . . ?
C65 Si20 O20' Si22 165.5(12) . . . . ?
O15' Si11 O21' Si20 -51(3) . . . . ?
O16' Si11 O21' Si20 72(3) . . . . ?
C73 Si11 O21' Si20 -163(2) . . . . ?
O26' Si20 O21' Si11 48(3) . . . . ?
O20' Si20 O21' Si11 -71(3) . . . . ?
C65 Si20 O21' Si11 171(3) . . . . ?
O16' Si14 O22' Si22 -81.5(13) . . . . ?
O17' Si14 O22' Si22 37.2(15) . . . . ?
C49' Si14 O22' Si22 157.2(12) . . . . ?
O20' Si22 O22' Si14 81.1(14) . . . . ?
O24' Si22 O22' Si14 -36.1(15) . . . . ?
C53' Si22 O22' Si14 -156.7(12) . . . . ?
C57 Si24 O24' Si22 -180(2) . . . . ?
O25' Si24 O24' Si22 55(2) . . . . ?
O23 Si24 O24' Si22 -61(2) . . . . ?
O20' Si22 O24' Si24 -56(2) . . . . ?
O22' Si22 O24' Si24 62(2) . . . . ?
C53' Si22 O24' Si24 -178(2) . . . . ?
C57 Si24 O25' Si18 173.7(12) . . . . ?
O24' Si24 O25' Si18 -64.5(16) . . . . ?
O23 Si24 O25' Si18 48.9(16) . . . . ?
O26' Si18 O25' Si24 69.6(16) . . . . ?
C69 Si18 O25' Si24 -168.6(14) . . . . ?
O19 Si18 O25' Si24 -45.8(17) . . . . ?
O21' Si20 O26' Si18 -55.8(16) . . . . ?
O20' Si20 O26' Si18 63.6(16) . . . . ?
C65 Si20 O26' Si18 -177.0(14) . . . . ?
O25' Si18 O26' Si20 -61.9(15) . . . . ?
C69 Si18 O26' Si20 175.4(18) . . . . ?
O19 Si18 O26' Si20 58.9(16) . . . . ?
O14 Si5 C33' C34' 96.0(16) . . . . ?
O11 Si5 C33' C34' -24(2) . . . . ?
O7 Si5 C33' C34' -149.3(15) . . . . ?
C33 Si5 C33' C34' -61(3) . . . . ?
Si5 C33' C34' C35' -58(3) . . . . ?
Si5 C33' C34' C36' -154.3(15) . . . . ?
O13 Si8 C45' C46' 73.9(15) . . . . ?
O10 Si8 C45' C46' -161.0(12) . . . . ?
O14 Si8 C45' C46' -42.2(16) . . . . ?
C45 Si8 C45' C46' 167(6) . . . . ?
Si8 C45' C46' C47' -70(2) . . . . ?
Si8 C45' C46' C48' 173.0(15) . . . . ?
O22' Si14 C49' C50' -70.9(14) . . . . ?
O16' Si14 C49' C50' 166.8(12) . . . . ?
O17' Si14 C49' C50' 48.8(15) . . . . ?
Si14 C49' C50' C51' -166.9(14) . . . . ?
Si14 C49' C50' C52' 73.8(19) . . . . ?
C55 C54 C53' Si22 -77.0(14) . . . . ?
C56 C54 C53' Si22 162.5(10) . . . . ?
O20' Si22 C53' C54 69.9(13) . . . . ?
O24' Si22 C53' C54 -171.0(11) . . . . ?
O22' Si22 C53' C54 -50.0(13) . . . . ?
Si21 C53 C54' C55' 77.0(8) . . . . ?
Si21 C53 C54' C56' -162.7(6) . . . . ?
O23 Si16 C61' C62' -43(2) . . . . ?
O18' Si16 C61' C62' 81(3) . . . . ?
O17' Si16 C61' C62' -162.4(18) . . . . ?
Si16 C61' C62' C64' -69(3) . . . . ?
Si16 C61' C62' C63' 169.7(17) . . . . ?
O21 Si19 C65' C66 -76.1(8) . . . . ?
O20 Si19 C65' C66 164.3(6) . . . . ?
O26 Si19 C65' C66 45.0(8) . . . . ?
Si20 C65 C66 C68 23(3) . . . . ?
Si20 C65 C66 C67 167.0(12) . . . . ?
Si20 C65 C66 C65' 71.3(16) . . . . ?
Si19 C65' C66 C65 -91(2) . . . . ?
Si19 C65' C66 C68 52.3(9) . . . . ?
Si19 C65' C66 C67 174.1(6) . . . . ?
C72' C70 C69' Si17 -47.4(19) . . . . ?
C71' C70 C69' Si17 -164.1(11) . . . . ?
O19 Si17 C69' C70 74.5(12) . . . . ?
O25 Si17 C69' C70 -169.3(10) . . . . ?
O26 Si17 C69' C70 -50.3(13) . . . . ?
Si18 C69 C70' C72 -74(3) . . . . ?
Si18 C69 C70' C71 137(2) . . . . ?
O21 Si12 C73' C74' 179.8(10) . . . . ?
O16 Si12 C73' C74' -60.0(11) . . . . ?
O15 Si12 C73' C74' 65.4(18) . . . . ?
Si12 C73' C74' C76' -159.1(12) . . . . ?
Si12 C73' C74' C75' 78.7(13) . . . . ?
