#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/14/4321430.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_4321430
loop_
_publ_author_name
'Reiner Anwander'
'Jörg Eppinger'
'Iris Nagl'
'Wolfgang Scherer'
'Maxim Tafipolsky'
'Peter Sirsch'
_publ_contact_author_address
;
 Anorganisch-chemisches Institut
 Technische Universität München
 Lichtenbergstrasse 4
 D-85747 Garching bei München (Germany)
;
_publ_contact_author_email       reiner.anwander@ch.tum.de
_publ_contact_author_fax         49(89)28913473
_publ_contact_author_name        ' Dr. Reiner Anwander'
_publ_contact_author_phone       49(89)28913096
_publ_section_title
;
 Yttrium Calix[4]arene Complexes. Silylation and Silylamine Elimination
 Reactions on Model Oxo Surfaces
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4713
_journal_page_last               4720
_journal_paper_doi               10.1021/ic000147r
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C52 H80 O4 Si4'
_chemical_formula_sum            'C52 H80 O4 Si4'
_chemical_formula_weight         881.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.8195(8)
_cell_angle_beta                 95.5294(8)
_cell_angle_gamma                98.1098(7)
_cell_formula_units_Z            2
_cell_length_a                   10.1774(2)
_cell_length_b                   14.1680(2)
_cell_length_c                   18.7206(2)
_cell_measurement_reflns_used    38419
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.20
_cell_volume                     2641.78(7)
_computing_cell_refinement       'Denzo (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'Denzo (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir-92 (C. Giacovazzo, 1992)'
_diffrn_ambient_temperature      170
_diffrn_measurement_device_type  'KappaCCD (Nonius)'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  rotation
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38419
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sortav (R.H. Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                7827
_reflns_number_total             9838
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ic000147r_3.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[\'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321430
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Si1 Si Uani 0.23125(8) 0.45464(5) 0.20151(4) 1.000 0.0303(2)
Si2 Si Uani -0.10045(7) 0.28121(5) 0.41501(4) 1.000 0.0279(2)
Si3 Si Uani -0.29721(9) 0.01665(6) 0.25742(5) 1.000 0.0403(3)
Si4 Si Uani 0.31106(9) 0.19059(6) 0.09601(4) 1.000 0.0359(3)
O1 O Uani 0.17349(17) 0.38894(12) 0.26245(9) 1.000 0.0241(5)
O2 O Uani -0.07675(17) 0.31305(12) 0.33447(9) 1.000 0.0237(5)
O3 O Uani -0.16855(18) 0.09539(12) 0.24205(9) 1.000 0.0276(5)
O4 O Uani 0.19479(19) 0.19177(13) 0.15307(9) 1.000 0.0290(6)
C1 C Uani 0.2229(2) 0.38614(17) 0.33270(13) 1.000 0.0212(7)
C2 C Uani 0.3154(2) 0.32507(17) 0.34924(13) 1.000 0.0215(7)
C3 C Uani 0.3607(2) 0.32142(18) 0.42146(13) 1.000 0.0231(7)
C4 C Uani 0.3154(2) 0.37502(18) 0.47803(13) 1.000 0.0248(7)
C5 C Uani 0.3584(3) 0.3665(2) 0.55779(14) 1.000 0.0309(8)
C6 C Uani 0.4840(4) 0.3195(4) 0.56713(18) 1.000 0.0702(15)
C7 C Uani 0.3855(3) 0.4648(2) 0.60244(15) 1.000 0.0423(10)
C8 C Uani 0.2429(4) 0.3045(3) 0.58716(17) 1.000 0.0520(11)
C9 C Uani 0.2214(3) 0.43372(18) 0.45940(14) 1.000 0.0259(8)
C10 C Uani 0.1730(2) 0.44036(17) 0.38831(13) 1.000 0.0235(7)
C11 C Uani 0.0724(3) 0.50829(18) 0.37431(14) 1.000 0.0281(8)
C12 C Uani 0.2644(3) 0.5852(2) 0.23441(17) 1.000 0.0390(9)
C13 C Uani 0.1009(4) 0.4235(2) 0.12349(16) 1.000 0.0508(13)
C21 C Uani -0.1175(2) 0.38774(17) 0.30092(13) 1.000 0.0218(7)
C22 C Uani -0.0450(2) 0.47990(18) 0.31571(13) 1.000 0.0244(7)
C23 C Uani -0.0862(3) 0.55162(18) 0.27622(14) 1.000 0.0260(8)
C24 C Uani -0.1961(3) 0.53466(18) 0.22371(14) 1.000 0.0262(8)
C25 C Uani -0.2373(3) 0.6114(2) 0.17706(15) 1.000 0.0325(8)
C26 C Uani -0.1417(3) 0.7059(2) 0.1938(2) 1.000 0.0460(11)
C27 C Uani -0.2357(4) 0.5740(3) 0.09654(18) 1.000 0.0555(13)
C28 C Uani -0.3781(3) 0.6300(2) 0.18896(19) 1.000 0.0436(10)
C29 C Uani -0.2671(2) 0.44199(18) 0.21204(14) 1.000 0.0254(7)
C30 C Uani -0.2288(2) 0.36745(17) 0.24830(13) 1.000 0.0226(7)
C31 C Uani -0.3001(2) 0.26540(18) 0.22786(14) 1.000 0.0243(7)
C32 C Uani 0.0050(3) 0.1865(2) 0.42513(16) 1.000 0.0350(9)
C33 C Uani -0.2803(3) 0.2414(3) 0.42217(17) 1.000 0.0418(10)
C41 C Uani -0.1681(2) 0.13718(18) 0.17776(13) 1.000 0.0241(7)
C42 C Uani -0.2376(2) 0.21414(17) 0.16746(13) 1.000 0.0222(7)
C43 C Uani -0.2481(2) 0.24501(17) 0.09930(14) 1.000 0.0238(7)
C44 C Uani -0.1907(2) 0.20428(18) 0.04126(13) 1.000 0.0240(7)
C45 C Uani -0.2145(3) 0.23843(19) -0.03346(14) 1.000 0.0287(8)
C46 C Uani -0.1498(4) 0.3426(2) -0.03104(17) 1.000 0.0511(13)
C47 C Uani -0.1576(4) 0.1787(2) -0.09193(16) 1.000 0.0447(10)
C48 C Uani -0.3657(3) 0.2288(3) -0.05509(18) 1.000 0.0514(13)
C49 C Uani -0.1120(3) 0.13395(18) 0.05605(14) 1.000 0.0257(8)
C50 C Uani -0.0973(3) 0.10060(18) 0.12360(14) 1.000 0.0253(7)
C51 C Uani -0.0068(3) 0.02582(19) 0.13604(14) 1.000 0.0300(8)
C52 C Uani -0.3558(4) -0.0718(3) 0.1781(2) 1.000 0.0609(14)
C53 C Uani -0.2425(4) -0.0398(3) 0.3373(2) 1.000 0.0567(12)
C61 C Uani 0.1886(3) 0.13582(18) 0.21011(13) 1.000 0.0250(8)
C62 C Uani 0.0977(3) 0.05106(18) 0.20172(14) 1.000 0.0264(8)
C63 C Uani 0.1060(3) -0.01216(18) 0.25404(14) 1.000 0.0285(8)
C64 C Uani 0.2005(3) 0.00739(19) 0.31479(14) 1.000 0.0281(8)
C65 C Uani 0.2216(3) -0.0652(2) 0.36911(16) 1.000 0.0371(9)
C66 C Uani 0.1229(5) -0.1573(3) 0.3527(3) 1.000 0.0835(16)
C67 C Uani 0.2047(6) -0.0213(3) 0.4451(2) 1.000 0.0833(19)
C68 C Uani 0.3622(5) -0.0890(4) 0.3685(3) 1.000 0.100(2)
C69 C Uani 0.2801(3) 0.09723(19) 0.32416(13) 1.000 0.0260(7)
C70 C Uani 0.2751(2) 0.16323(18) 0.27414(13) 1.000 0.0227(7)
C71 C Uani 0.3630(2) 0.26064(18) 0.28998(13) 1.000 0.0235(7)
C72 C Uani 0.2315(4) 0.1908(4) 0.0046(2) 1.000 0.0778(19)
C73 C Uani 0.4042(4) 0.0894(3) 0.1043(2) 1.000 0.0606(14)
H3 H Uiso 0.42490 0.28090 0.43250 1.000 0.0280
H6A H Uiso 0.46480 0.25290 0.54420 1.000 0.1050
H6B H Uiso 0.51250 0.32030 0.61870 1.000 0.1050
H6C H Uiso 0.55530 0.35500 0.54440 1.000 0.1050
H7A H Uiso 0.30430 0.49470 0.59920 1.000 0.0630
H7B H Uiso 0.45740 0.50550 0.58380 1.000 0.0630
H7C H Uiso 0.41220 0.45730 0.65300 1.000 0.0630
H8A H Uiso 0.16040 0.33180 0.57830 1.000 0.0780
H8B H Uiso 0.26430 0.30340 0.63920 1.000 0.0780
H8C H Uiso 0.23080 0.23890 0.56260 1.000 0.0780
H9 H Uiso 0.18890 0.47090 0.49710 1.000 0.0310
H11A H Uiso 0.03500 0.52310 0.42030 1.000 0.0340
H11B H Uiso 0.12310 0.56900 0.36330 1.000 0.0340
H12A H Uiso 0.31570 0.59510 0.28230 1.000 0.0580
H12B H Uiso 0.17940 0.60950 0.23750 1.000 0.0580
H12C H Uiso 0.31550 0.61960 0.20070 1.000 0.0580
H13A H Uiso 0.07740 0.35350 0.11390 1.000 0.0760
H13B H Uiso 0.13480 0.44870 0.08080 1.000 0.0760
H13C H Uiso 0.02150 0.45170 0.13430 1.000 0.0760
H23 H Uiso -0.03700 0.61460 0.28570 1.000 0.0310
H26A H Uiso -0.05030 0.69410 0.18840 1.000 0.0690
H26B H Uiso -0.14640 0.73340 0.24350 1.000 0.0690
H26C H Uiso -0.16680 0.75070 0.16020 1.000 0.0690
H27A H Uiso -0.14620 0.56020 0.08860 1.000 0.0830
H27B H Uiso -0.25930 0.62300 0.06620 1.000 0.0830
H27C H Uiso -0.30050 0.51530 0.08380 1.000 0.0830
H28A H Uiso -0.43980 0.56920 0.17990 1.000 0.0650
H28B H Uiso -0.40630 0.67430 0.15570 1.000 0.0650
H28C H Uiso -0.37870 0.65820 0.23890 1.000 0.0650
H29 H Uiso -0.34480 0.42910 0.17800 1.000 0.0310
H31A H Uiso -0.39540 0.26650 0.21200 1.000 0.0290
H31B H Uiso -0.29510 0.22980 0.27070 1.000 0.0290
H32A H Uiso 0.09920 0.21430 0.42680 1.000 0.0530
H32B H Uiso -0.01860 0.13640 0.38400 1.000 0.0530
H32C H Uiso -0.00960 0.15850 0.47000 1.000 0.0530
H33A H Uiso -0.33120 0.29310 0.41170 1.000 0.0630
H33B H Uiso -0.29130 0.22560 0.47120 1.000 0.0630
H33C H Uiso -0.31310 0.18450 0.38740 1.000 0.0630
H43 H Uiso -0.29670 0.29640 0.09190 1.000 0.0290
H46A H Uiso -0.19440 0.38360 0.00110 1.000 0.0760
H46B H Uiso -0.15850 0.36230 -0.07980 1.000 0.0760
H46C H Uiso -0.05500 0.34900 -0.01290 1.000 0.0760
H47A H Uiso -0.19690 0.11110 -0.09380 1.000 0.0670
H47B H Uiso -0.06040 0.18510 -0.08070 1.000 0.0670
H47C H Uiso -0.17870 0.20140 -0.13880 1.000 0.0670
H48A H Uiso -0.40260 0.27700 -0.02490 1.000 0.0770
H48B H Uiso -0.40850 0.16450 -0.04820 1.000 0.0770
H48C H Uiso -0.38250 0.23890 -0.10600 1.000 0.0770
H49 H Uiso -0.06650 0.10770 0.01860 1.000 0.0310
H51A H Uiso 0.03980 0.01510 0.09250 1.000 0.0360
H51B H Uiso -0.06310 -0.03550 0.14130 1.000 0.0360
H52A H Uiso -0.37080 -0.03840 0.13540 1.000 0.0910
H52B H Uiso -0.43960 -0.11060 0.18610 1.000 0.0910
H52C H Uiso -0.28830 -0.11360 0.17050 1.000 0.0910
H53A H Uiso -0.22320 0.00870 0.37960 1.000 0.0850
H53B H Uiso -0.16180 -0.06780 0.32900 1.000 0.0850
H53C H Uiso -0.31350 -0.09040 0.34580 1.000 0.0850
H63 H Uiso 0.04510 -0.07050 0.24800 1.000 0.0340
H66A H Uiso 0.04070 -0.14890 0.37430 1.000 0.1260
H66B H Uiso 0.16190 -0.20960 0.37300 1.000 0.1260
H66C H Uiso 0.10230 -0.17300 0.30030 1.000 0.1260
H67A H Uiso 0.11390 -0.00570 0.44600 1.000 0.1250
H67B H Uiso 0.26950 0.03740 0.45850 1.000 0.1250
H67C H Uiso 0.21970 -0.06730 0.47960 1.000 0.1250
H68A H Uiso 0.42670 -0.03210 0.38830 1.000 0.1500
H68B H Uiso 0.37790 -0.10890 0.31870 1.000 0.1500
H68C H Uiso 0.37300 -0.14120 0.39800 1.000 0.1500
H69 H Uiso 0.34090 0.11420 0.36680 1.000 0.0310
H71A H Uiso 0.36300 0.29260 0.24530 1.000 0.0280
H71B H Uiso 0.45590 0.25150 0.30490 1.000 0.0280
H72A H Uiso 0.20660 0.25420 -0.00100 1.000 0.1170
H72B H Uiso 0.15120 0.14220 -0.00420 1.000 0.1170
H72C H Uiso 0.29380 0.17610 -0.03030 1.000 0.1170
H73A H Uiso 0.44510 0.09250 0.15430 1.000 0.0910
H73B H Uiso 0.47410 0.09300 0.07180 1.000 0.0910
H73C H Uiso 0.34300 0.02890 0.09140 1.000 0.0910
H74 H Uiso 0.35410 0.42410 0.18140 1.000 0.0390
H75 H Uiso -0.05070 0.36210 0.46930 1.000 0.0360
H76 H Uiso -0.40580 0.06820 0.27430 1.000 0.0520
H77 H Uiso 0.40520 0.27860 0.11410 1.000 0.0470
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C12 112.62(12) . . . yes
O1 Si1 C13 103.51(12) . . . yes
C12 Si1 C13 113.42(14) . . . yes
O2 Si2 C32 103.64(12) . . . yes
O2 Si2 C33 111.53(12) . . . yes
C32 Si2 C33 113.97(16) . . . yes
O3 Si3 C52 111.59(15) . . . yes
O3 Si3 C53 107.06(15) . . . yes
C52 Si3 C53 112.31(18) . . . yes
O4 Si4 C72 108.73(15) . . . yes
O4 Si4 C73 111.94(14) . . . yes
C72 Si4 C73 112.5(2) . . . yes
O1 Si1 H74 109.04 . . . no
C12 Si1 H74 109.03 . . . no
C13 Si1 H74 109.03 . . . no
C33 Si2 H75 109.17 . . . no
C32 Si2 H75 109.14 . . . no
O2 Si2 H75 109.21 . . . no
C53 Si3 H76 108.59 . . . no
C52 Si3 H76 108.60 . . . no
O3 Si3 H76 108.59 . . . no
C73 Si4 H77 107.82 . . . no
O4 Si4 H77 107.82 . . . no
C72 Si4 H77 107.83 . . . no
Si1 O1 C1 130.20(16) . . . yes
Si2 O2 C21 130.08(15) . . . yes
Si3 O3 C41 121.39(15) . . . yes
Si4 O4 C61 123.43(18) . . . yes
C2 C1 C10 120.4(2) . . . no
O1 C1 C10 119.3(2) . . . yes
O1 C1 C2 120.2(2) . . . yes
C1 C2 C71 121.1(2) . . . no
C3 C2 C71 120.0(2) . . . no
C1 C2 C3 118.9(2) . . . no
C2 C3 C4 122.4(2) . . . no
C3 C4 C5 122.6(2) . . . no
C3 C4 C9 116.9(2) . . . no
C5 C4 C9 120.4(2) . . . no
C4 C5 C7 111.1(2) . . . no
C4 C5 C8 108.0(2) . . . no
C4 C5 C6 111.9(2) . . . no
C6 C5 C7 108.3(3) . . . no
C6 C5 C8 109.0(3) . . . no
C7 C5 C8 108.5(2) . . . no
C4 C9 C10 123.1(2) . . . no
C9 C10 C11 118.6(2) . . . no
C1 C10 C11 123.2(2) . . . no
C1 C10 C9 118.2(2) . . . no
C10 C11 C22 120.8(2) . . . no
C22 C21 C30 121.0(2) . . . no
O2 C21 C22 120.6(2) . . . yes
O2 C21 C30 118.3(2) . . . yes
C11 C22 C21 123.9(2) . . . no
C11 C22 C23 118.1(2) . . . no
C21 C22 C23 118.0(2) . . . no
C22 C23 C24 122.9(2) . . . no
C25 C24 C29 119.7(2) . . . no
C23 C24 C25 123.3(2) . . . no
C23 C24 C29 117.0(2) . . . no
C26 C25 C27 108.1(3) . . . no
C24 C25 C28 110.3(2) . . . no
C26 C25 C28 108.9(2) . . . no
C27 C25 C28 108.8(3) . . . no
C24 C25 C26 112.1(2) . . . no
C24 C25 C27 108.6(3) . . . no
C24 C29 C30 122.6(2) . . . no
C21 C30 C29 118.5(2) . . . no
C21 C30 C31 120.7(2) . . . no
C29 C30 C31 120.6(2) . . . no
C30 C31 C42 111.00(19) . . . no
O3 C41 C50 118.8(2) . . . yes
C42 C41 C50 120.6(2) . . . no
O3 C41 C42 120.7(2) . . . yes
C31 C42 C41 122.6(2) . . . no
C31 C42 C43 119.2(2) . . . no
C41 C42 C43 118.2(2) . . . no
C42 C43 C44 123.2(2) . . . no
C45 C44 C49 123.8(2) . . . no
C43 C44 C49 116.3(2) . . . no
C43 C44 C45 119.8(2) . . . no
C44 C45 C46 109.8(2) . . . no
C46 C45 C48 110.2(3) . . . no
C47 C45 C48 107.3(3) . . . no
C44 C45 C48 108.7(2) . . . no
C46 C45 C47 108.2(3) . . . no
C44 C45 C47 112.6(2) . . . no
C44 C49 C50 122.8(3) . . . no
C41 C50 C49 118.3(3) . . . no
C41 C50 C51 122.1(2) . . . no
C49 C50 C51 119.6(2) . . . no
C50 C51 C62 115.3(2) . . . no
C62 C61 C70 120.6(2) . . . no
O4 C61 C70 120.4(2) . . . yes
O4 C61 C62 118.9(2) . . . yes
C51 C62 C63 120.2(2) . . . no
C61 C62 C63 118.7(3) . . . no
C51 C62 C61 121.1(2) . . . no
C62 C63 C64 122.3(3) . . . no
C63 C64 C65 123.4(2) . . . no
C63 C64 C69 116.6(2) . . . no
C65 C64 C69 120.0(2) . . . no
C64 C65 C67 109.8(3) . . . no
C64 C65 C68 108.8(3) . . . no
C64 C65 C66 113.1(3) . . . no
C66 C65 C67 107.0(3) . . . no
C66 C65 C68 109.0(3) . . . no
C67 C65 C68 108.9(4) . . . no
C64 C69 C70 123.3(2) . . . no
C69 C70 C71 119.6(2) . . . no
C61 C70 C71 122.7(2) . . . no
C61 C70 C69 117.8(2) . . . no
C2 C71 C70 112.07(18) . . . no
C2 C3 H3 118.78 . . . no
C4 C3 H3 118.78 . . . no
C5 C6 H6A 109.48 . . . no
C5 C6 H6B 109.48 . . . no
C5 C6 H6C 109.46 . . . no
H6A C6 H6B 109.44 . . . no
H6A C6 H6C 109.44 . . . no
H6B C6 H6C 109.52 . . . no
C5 C7 H7A 109.47 . . . no
C5 C7 H7B 109.45 . . . no
C5 C7 H7C 109.44 . . . no
H7A C7 H7B 109.51 . . . no
H7A C7 H7C 109.46 . . . no
H7B C7 H7C 109.50 . . . no
C5 C8 H8A 109.51 . . . no
C5 C8 H8B 109.46 . . . no
C5 C8 H8C 109.45 . . . no
H8A C8 H8B 109.50 . . . no
H8A C8 H8C 109.46 . . . no
H8B C8 H8C 109.45 . . . no
C4 C9 H9 118.42 . . . no
C10 C9 H9 118.47 . . . no
C10 C11 H11A 107.16 . . . no
C10 C11 H11B 107.10 . . . no
C22 C11 H11A 107.11 . . . no
C22 C11 H11B 107.15 . . . no
H11A C11 H11B 106.83 . . . no
Si1 C12 H12A 109.46 . . . no
Si1 C12 H12B 109.44 . . . no
Si1 C12 H12C 109.43 . . . no
H12A C12 H12B 109.48 . . . no
H12A C12 H12C 109.51 . . . no
H12B C12 H12C 109.51 . . . no
Si1 C13 H13A 109.49 . . . no
Si1 C13 H13B 109.46 . . . no
Si1 C13 H13C 109.51 . . . no
H13A C13 H13B 109.38 . . . no
H13A C13 H13C 109.49 . . . no
H13B C13 H13C 109.49 . . . no
C22 C23 H23 118.59 . . . no
C24 C23 H23 118.49 . . . no
C25 C26 H26A 109.41 . . . no
C25 C26 H26B 109.46 . . . no
C25 C26 H26C 109.44 . . . no
H26A C26 H26B 109.45 . . . no
H26A C26 H26C 109.44 . . . no
H26B C26 H26C 109.63 . . . no
C25 C27 H27A 109.46 . . . no
C25 C27 H27B 109.47 . . . no
C25 C27 H27C 109.53 . . . no
H27A C27 H27B 109.45 . . . no
H27A C27 H27C 109.47 . . . no
H27B C27 H27C 109.45 . . . no
C25 C28 H28A 109.44 . . . no
C25 C28 H28B 109.47 . . . no
C25 C28 H28C 109.48 . . . no
H28A C28 H28B 109.45 . . . no
H28A C28 H28C 109.40 . . . no
H28B C28 H28C 109.58 . . . no
C24 C29 H29 118.71 . . . no
C30 C29 H29 118.71 . . . no
C30 C31 H31A 109.43 . . . no
C30 C31 H31B 109.44 . . . no
C42 C31 H31A 109.44 . . . no
C42 C31 H31B 109.38 . . . no
H31A C31 H31B 108.10 . . . no
Si2 C32 H32A 109.51 . . . no
Si2 C32 H32B 109.50 . . . no
Si2 C32 H32C 109.43 . . . no
H32A C32 H32B 109.45 . . . no
H32A C32 H32C 109.46 . . . no
H32B C32 H32C 109.47 . . . no
Si2 C33 H33A 109.48 . . . no
Si2 C33 H33B 109.44 . . . no
Si2 C33 H33C 109.45 . . . no
H33A C33 H33B 109.45 . . . no
H33A C33 H33C 109.52 . . . no
H33B C33 H33C 109.48 . . . no
C42 C43 H43 118.38 . . . no
C44 C43 H43 118.42 . . . no
C45 C46 H46A 109.45 . . . no
C45 C46 H46B 109.49 . . . no
C45 C46 H46C 109.50 . . . no
H46A C46 H46B 109.42 . . . no
H46A C46 H46C 109.50 . . . no
H46B C46 H46C 109.47 . . . no
C45 C47 H47A 109.48 . . . no
C45 C47 H47B 109.44 . . . no
C45 C47 H47C 109.51 . . . no
H47A C47 H47B 109.37 . . . no
H47A C47 H47C 109.52 . . . no
H47B C47 H47C 109.50 . . . no
C45 C48 H48A 109.46 . . . no
C45 C48 H48B 109.52 . . . no
C45 C48 H48C 109.47 . . . no
H48A C48 H48B 109.48 . . . no
H48A C48 H48C 109.44 . . . no
H48B C48 H48C 109.46 . . . no
C44 C49 H49 118.64 . . . no
C50 C49 H49 118.61 . . . no
C50 C51 H51A 108.44 . . . no
C50 C51 H51B 108.53 . . . no
C62 C51 H51A 108.43 . . . no
C62 C51 H51B 108.44 . . . no
H51A C51 H51B 107.43 . . . no
Si3 C52 H52A 109.47 . . . no
Si3 C52 H52B 109.50 . . . no
Si3 C52 H52C 109.43 . . . no
H52A C52 H52B 109.45 . . . no
H52A C52 H52C 109.50 . . . no
H52B C52 H52C 109.48 . . . no
Si3 C53 H53A 109.47 . . . no
Si3 C53 H53B 109.54 . . . no
Si3 C53 H53C 109.44 . . . no
H53A C53 H53B 109.48 . . . no
H53A C53 H53C 109.47 . . . no
H53B C53 H53C 109.43 . . . no
C62 C63 H63 118.82 . . . no
C64 C63 H63 118.89 . . . no
C65 C66 H66A 109.48 . . . no
C65 C66 H66B 109.47 . . . no
C65 C66 H66C 109.46 . . . no
H66A C66 H66B 109.42 . . . no
H66A C66 H66C 109.50 . . . no
H66B C66 H66C 109.50 . . . no
C65 C67 H67A 109.50 . . . no
C65 C67 H67B 109.53 . . . no
C65 C67 H67C 109.54 . . . no
H67A C67 H67B 109.39 . . . no
H67A C67 H67C 109.45 . . . no
H67B C67 H67C 109.42 . . . no
C65 C68 H68A 109.44 . . . no
C65 C68 H68B 109.45 . . . no
C65 C68 H68C 109.56 . . . no
H68A C68 H68B 109.43 . . . no
H68A C68 H68C 109.45 . . . no
H68B C68 H68C 109.50 . . . no
C64 C69 H69 118.35 . . . no
C70 C69 H69 118.34 . . . no
C2 C71 H71A 109.19 . . . no
C2 C71 H71B 109.21 . . . no
C70 C71 H71A 109.20 . . . no
C70 C71 H71B 109.25 . . . no
H71A C71 H71B 107.83 . . . no
Si4 C72 H72A 109.50 . . . no
Si4 C72 H72B 109.50 . . . no
Si4 C72 H72C 109.54 . . . no
H72A C72 H72B 109.44 . . . no
H72A C72 H72C 109.41 . . . no
H72B C72 H72C 109.44 . . . no
Si4 C73 H73A 109.39 . . . no
Si4 C73 H73B 109.46 . . . no
Si4 C73 H73C 109.45 . . . no
H73A C73 H73B 109.49 . . . no
H73A C73 H73C 109.48 . . . no
H73B C73 H73C 109.56 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6443(18) . . yes
Si1 C12 1.862(3) . . yes
Si1 C13 1.849(4) . . yes
Si2 O2 1.6469(18) . . yes
Si2 C32 1.846(3) . . yes
Si2 C33 1.860(3) . . yes
Si3 O3 1.664(2) . . yes
Si3 C52 1.836(4) . . yes
Si3 C53 1.842(4) . . yes
Si4 O4 1.669(2) . . yes
Si4 C72 1.822(4) . . yes
Si4 C73 1.838(4) . . yes
Si1 H74 1.4500 . . no
Si2 H75 1.4504 . . no
Si3 H76 1.4501 . . no
Si4 H77 1.4499 . . no
O1 C1 1.368(3) . . yes
O2 C21 1.376(3) . . yes
O3 C41 1.394(3) . . yes
O4 C61 1.394(3) . . yes
C1 C2 1.400(3) . . no
C1 C10 1.408(3) . . no
C2 C3 1.394(3) . . no
C2 C71 1.524(3) . . no
C3 C4 1.393(3) . . no
C4 C9 1.396(4) . . no
C4 C5 1.537(4) . . no
C5 C7 1.525(4) . . no
C5 C8 1.545(5) . . no
C5 C6 1.526(5) . . no
C9 C10 1.391(4) . . no
C10 C11 1.523(4) . . no
C11 C22 1.522(4) . . no
C21 C30 1.404(3) . . no
C21 C22 1.393(3) . . no
C22 C23 1.403(4) . . no
C23 C24 1.393(4) . . no
C24 C29 1.392(4) . . no
C24 C25 1.540(4) . . no
C25 C27 1.549(4) . . no
C25 C28 1.526(4) . . no
C25 C26 1.525(4) . . no
C29 C30 1.392(3) . . no
C30 C31 1.517(3) . . no
C31 C42 1.521(3) . . no
C41 C42 1.400(3) . . no
C41 C50 1.398(4) . . no
C42 C43 1.390(4) . . no
C43 C44 1.395(3) . . no
C44 C49 1.396(4) . . no
C44 C45 1.534(4) . . no
C45 C46 1.523(4) . . no
C45 C47 1.524(4) . . no
C45 C48 1.536(4) . . no
C49 C50 1.396(4) . . no
C50 C51 1.520(4) . . no
C51 C62 1.524(4) . . no
C61 C70 1.403(3) . . no
C61 C62 1.394(4) . . no
C62 C63 1.397(4) . . no
C63 C64 1.395(4) . . no
C64 C65 1.540(4) . . no
C64 C69 1.394(4) . . no
C65 C66 1.515(5) . . no
C65 C68 1.517(6) . . no
C65 C67 1.529(5) . . no
C69 C70 1.391(4) . . no
C70 C71 1.520(3) . . no
C3 H3 0.9503 . . no
C6 H6A 0.9811 . . no
C6 H6B 0.9794 . . no
C6 H6C 0.9801 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9802 . . no
C7 H7C 0.9798 . . no
C8 H8A 0.9797 . . no
C8 H8B 0.9798 . . no
C8 H8C 0.9801 . . no
C9 H9 0.9507 . . no
C11 H11A 0.9896 . . no
C11 H11B 0.9898 . . no
C12 H12A 0.9796 . . no
C12 H12B 0.9797 . . no
C12 H12C 0.9800 . . no
C13 H13A 0.9807 . . no
C13 H13B 0.9805 . . no
C13 H13C 0.9797 . . no
C23 H23 0.9503 . . no
C26 H26A 0.9808 . . no
C26 H26B 0.9798 . . no
C26 H26C 0.9796 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9813 . . no
C27 H27C 0.9789 . . no
C28 H28A 0.9810 . . no
C28 H28B 0.9796 . . no
C28 H28C 0.9797 . . no
C29 H29 0.9504 . . no
C31 H31A 0.9894 . . no
C31 H31B 0.9907 . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9797 . . no
C32 H32C 0.9798 . . no
C33 H33A 0.9798 . . no
C33 H33B 0.9796 . . no
C33 H33C 0.9802 . . no
C43 H43 0.9502 . . no
C46 H46A 0.9806 . . no
C46 H46B 0.9808 . . no
C46 H46C 0.9800 . . no
C47 H47A 0.9803 . . no
C47 H47B 0.9807 . . no
C47 H47C 0.9797 . . no
C48 H48A 0.9807 . . no
C48 H48B 0.9793 . . no
C48 H48C 0.9804 . . no
C49 H49 0.9500 . . no
C51 H51A 0.9910 . . no
C51 H51B 0.9902 . . no
C52 H52A 0.9797 . . no
C52 H52B 0.9803 . . no
C52 H52C 0.9795 . . no
C53 H53A 0.9795 . . no
C53 H53B 0.9798 . . no
C53 H53C 0.9801 . . no
C63 H63 0.9503 . . no
C66 H66A 0.9803 . . no
C66 H66B 0.9808 . . no
C66 H66C 0.9791 . . no
C67 H67A 0.9813 . . no
C67 H67B 0.9801 . . no
C67 H67C 0.9796 . . no
C68 H68A 0.9805 . . no
C68 H68B 0.9810 . . no
C68 H68C 0.9788 . . no
C69 H69 0.9496 . . no
C71 H71A 0.9907 . . no
C71 H71B 0.9898 . . no
C72 H72A 0.9799 . . no
C72 H72B 0.9805 . . no
C72 H72C 0.9807 . . no
C73 H73A 0.9812 . . no
C73 H73B 0.9789 . . no
C73 H73C 0.9795 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Si1 Si4 4.2690(11) . . no
Si1 O4 3.700(2) . . no
Si1 C11 3.809(3) . . no
Si1 C22 3.727(2) . . no
Si1 C71 3.692(3) . . no
Si2 C10 3.436(2) . . no
Si2 C1 3.934(2) . . no
Si2 C9 3.634(3) . . no
Si2 C11 3.631(3) . . no
Si2 C31 3.846(3) . . no
Si3 C51 3.894(3) . . no
Si3 C31 3.626(3) . . no
Si4 C51 3.895(3) . . no
Si4 Si1 4.2690(11) . . no
Si4 C71 3.633(3) . . no
Si1 H71A 2.9629 . . no
Si2 H31B 3.1490 . . no
Si2 H11A 3.4967 . . no
Si3 H31B 3.0018 . . no
Si3 H33C 3.2578 . . no
Si3 H51B 3.4810 . . no
Si3 H73A 3.4641 . 1_455 no
Si4 H31A 3.4880 . 1_655 no
Si4 H51A 3.4356 . . no
Si4 H71A 2.9765 . . no
Si4 H74 3.4751 . . no
O1 O2 3.105(2) . . no
O1 C21 3.113(3) . . no
O1 C22 2.928(3) . . no
O2 C10 2.928(3) . . no
O2 O1 3.105(2) . . no
O2 C1 3.084(3) . . no
O3 C63 3.366(3) . . no
O3 C62 3.014(4) . . no
O4 C49 3.406(3) . . no
O4 C50 3.044(4) . . no
O4 Si1 3.700(2) . . no
O1 H71A 2.5415 . . no
O2 H31B 2.4937 . . no
O3 H31B 2.4882 . . no
O3 H32B 2.8954 . . no
O3 H51B 2.8966 . . no
O4 H13A 2.8565 . . no
O4 H51A 2.8293 . . no
O4 H71A 2.4885 . . no
C1 Si2 3.934(2) . . no
C1 O2 3.084(3) . . no
C1 C21 3.462(3) . . no
C3 C69 3.447(4) . . no
C9 Si2 3.634(3) . . no
C10 O2 2.928(3) . . no
C10 Si2 3.436(2) . . no
C11 C12 3.582(4) . . no
C11 Si1 3.809(3) . . no
C11 Si2 3.631(3) . . no
C12 C11 3.582(4) . . no
C21 C1 3.462(3) . . no
C21 O1 3.113(3) . . no
C22 O1 2.928(3) . . no
C22 Si1 3.727(2) . . no
C29 C43 3.364(4) . . no
C31 Si2 3.846(3) . . no
C31 Si3 3.626(3) . . no
C43 C29 3.364(4) . . no
C49 O4 3.406(3) . . no
C50 O4 3.044(4) . . no
C51 Si4 3.895(3) . . no
C51 Si3 3.894(3) . . no
C62 O3 3.014(4) . . no
C63 O3 3.366(3) . . no
C69 C3 3.447(4) . . no
C71 Si4 3.633(3) . . no
C71 Si1 3.692(3) . . no
C2 H32A 3.0848 . . no
C2 H69 3.0826 . . no
C3 H7B 2.8729 . 2_666 no
C3 H6A 2.7601 . . no
C3 H32A 2.8877 . . no
C3 H6C 2.8424 . . no
C3 H69 2.9818 . . no
C4 H32A 2.9467 . . no
C4 H7B 3.0596 . 2_666 no
C6 H3 2.5196 . . no
C7 H9 2.6875 . . no
C9 H7A 2.6866 . . no
C9 H75 2.8420 . . no
C9 H8A 2.8443 . . no
C10 H75 3.0009 . . no
C11 H75 3.0767 . . no
C12 H11B 2.9378 . . no
C13 H46C 2.8898 . . no
C23 H12B 2.8944 . . no
C23 H26A 2.7372 . . no
C23 H26B 2.8419 . . no
C26 H23 2.5011 . . no
C27 H29 2.8445 . . no
C28 H29 2.9027 . . no
C29 H28A 2.7585 . . no
C29 H27C 2.7214 . . no
C29 H43 2.8561 . . no
C30 H43 2.9799 . . no
C31 H71B 2.9825 . 1_455 no
C31 H76 3.0893 . . no
C33 H31B 2.8119 . . no
C41 H52A 2.9849 . . no
C43 H48A 2.7918 . . no
C43 H48B 3.0916 . . no
C43 H46A 2.8560 . . no
C46 H43 2.9416 . . no
C47 H49 2.5433 . . no
C48 H43 2.8082 . . no
C49 H47A 2.8268 . . no
C49 H47B 2.8076 . . no
C49 H72B 2.9970 . . no
C61 H73A 3.0217 . . no
C63 H66C 2.5153 . . no
C66 H63 2.5388 . . no
C67 H69 2.8226 . . no
C68 H69 2.9206 . . no
C69 H68A 2.8103 . . no
C69 H67B 2.7411 . . no
C71 H31A 2.9737 . 1_655 no
C72 H27B 3.0606 . 2_565 no
H3 C6 2.5196 . . no
H3 H6A 2.1783 . . no
H3 H6C 2.4242 . . no
H3 H33A 2.5342 . 1_655 no
H3 H69 2.5417 . . no
H3 H71B 2.4413 . . no
H6A C3 2.7601 . . no
H6A H3 2.1783 . . no
H6A H8C 2.4224 . . no
H6B H7C 2.3779 . . no
H6B H8B 2.5730 . . no
H6B H12A 2.5025 . 2_666 no
H6C C3 2.8424 . . no
H6C H3 2.4242 . . no
H6C H7B 2.5506 . . no
H7A C9 2.6866 . . no
H7A H8A 2.5254 . . no
H7A H9 2.1146 . . no
H7B H6C 2.5506 . . no
H7B C3 2.8729 . 2_666 no
H7B C4 3.0596 . 2_666 no
H7C H6B 2.3779 . . no
H7C H8B 2.4437 . . no
H8A C9 2.8443 . . no
H8A H7A 2.5254 . . no
H8B H6B 2.5730 . . no
H8B H7C 2.4437 . . no
H8B H28C 2.4324 . 2_566 no
H8C H6A 2.4224 . . no
H9 C7 2.6875 . . no
H9 H7A 2.1146 . . no
H9 H11A 2.2750 . . no
H11A Si2 3.4967 . . no
H11A H9 2.2750 . . no
H11A H75 2.4746 . 2_566 no
H11B C12 2.9378 . . no
H11B H12B 2.5778 . . no
H11B H23 2.2834 . . no
H12A H6B 2.5025 . 2_666 no
H12B C23 2.8944 . . no
H12B H11B 2.5778 . . no
H12B H23 2.4667 . . no
H13A O4 2.8565 . . no
H13C H27A 2.5949 . . no
H23 C26 2.5011 . . no
H23 H11B 2.2834 . . no
H23 H12B 2.4667 . . no
H23 H26A 2.2397 . . no
H23 H26B 2.3077 . . no
H26A C23 2.7372 . . no
H26A H23 2.2397 . . no
H26A H27A 2.5396 . . no
H26B C23 2.8419 . . no
H26B H23 2.3077 . . no
H26B H28C 2.4420 . . no
H26C H27B 2.4106 . . no
H26C H28B 2.5135 . . no
H26C H52C 2.4298 . 1_565 no
H27A H13C 2.5949 . . no
H27A H26A 2.5396 . . no
H27B H26C 2.4106 . . no
H27B H28B 2.4732 . . no
H27B C72 3.0606 . 2_565 no
H27B H72A 2.2579 . 2_565 no
H27C C29 2.7214 . . no
H27C H28A 2.5195 . . no
H27C H29 2.2889 . . no
H28A C29 2.7585 . . no
H28A H27C 2.5195 . . no
H28A H29 2.3259 . . no
H28B H26C 2.5135 . . no
H28B H27B 2.4732 . . no
H28C H26B 2.4420 . . no
H28C H8B 2.4324 . 2_566 no
H29 C27 2.8445 . . no
H29 C28 2.9027 . . no
H29 H27C 2.2889 . . no
H29 H28A 2.3259 . . no
H29 H31A 2.4502 . . no
H29 H43 2.4839 . . no
H31A Si4 3.4880 . 1_455 no
H31A C71 2.9737 . 1_455 no
H31A H29 2.4502 . . no
H31A H43 2.5984 . . no
H31A H71B 2.4190 . 1_455 no
H31B Si2 3.1490 . . no
H31B Si3 3.0018 . . no
H31B O2 2.4937 . . no
H31B O3 2.4882 . . no
H31B C33 2.8119 . . no
H31B H33C 2.3551 . . no
H31B H76 2.4154 . . no
H32A C2 3.0848 . . no
H32A C3 2.8877 . . no
H32A C4 2.9467 . . no
H32B O3 2.8954 . . no
H32B H53A 2.5475 . . no
H33A H3 2.5342 . 1_455 no
H33C Si3 3.2578 . . no
H33C H31B 2.3551 . . no
H33C H76 2.5607 . . no
H43 C29 2.8561 . . no
H43 C30 2.9799 . . no
H43 C46 2.9416 . . no
H43 C48 2.8082 . . no
H43 H29 2.4839 . . no
H43 H31A 2.5984 . . no
H43 H46A 2.4298 . . no
H43 H48A 2.3149 . . no
H46A C43 2.8560 . . no
H46A H43 2.4298 . . no
H46A H48A 2.3994 . . no
H46B H47C 2.4026 . . no
H46C C13 2.8898 . . no
H46C H47B 2.5217 . . no
H47A C49 2.8268 . . no
H47A H48B 2.5733 . . no
H47A H49 2.3857 . . no
H47A H51A 2.5616 . 2_555 no
H47A H73C 2.3122 . 2_555 no
H47B C49 2.8076 . . no
H47B H46C 2.5217 . . no
H47B H49 2.2536 . . no
H47C H46B 2.4026 . . no
H47C H48C 2.3349 . . no
H48A C43 2.7918 . . no
H48A H43 2.3149 . . no
H48A H46A 2.3994 . . no
H48B C43 3.0916 . . no
H48B H47A 2.5733 . . no
H48C H47C 2.3349 . . no
H49 C47 2.5433 . . no
H49 H47A 2.3857 . . no
H49 H47B 2.2536 . . no
H49 H51A 2.2991 . . no
H49 H72B 2.2911 . . no
H51A Si4 3.4356 . . no
H51A O4 2.8293 . . no
H51A H49 2.2991 . . no
H51A H47A 2.5616 . 2_555 no
H51B Si3 3.4810 . . no
H51B O3 2.8966 . . no
H51B H52C 2.5347 . . no
H51B H63 2.3194 . . no
H52A C41 2.9849 . . no
H52C H26C 2.4298 . 1_545 no
H52C H51B 2.5347 . . no
H53A H32B 2.5475 . . no
H63 C66 2.5388 . . no
H63 H51B 2.3194 . . no
H63 H66C 1.9554 . . no
H66A H67A 2.3025 . . no
H66B H68C 2.2138 . . no
H66C C63 2.5153 . . no
H66C H63 1.9554 . . no
H67A H66A 2.3025 . . no
H67B C69 2.7411 . . no
H67B H68A 2.4173 . . no
H67B H69 2.2484 . . no
H67C H68C 2.5416 . . no
H68A C69 2.8103 . . no
H68A H67B 2.4173 . . no
H68A H69 2.4152 . . no
H68C H66B 2.2138 . . no
H68C H67C 2.5416 . . no
H69 C2 3.0826 . . no
H69 C3 2.9818 . . no
H69 C67 2.8226 . . no
H69 C68 2.9206 . . no
H69 H3 2.5417 . . no
H69 H67B 2.2484 . . no
H69 H68A 2.4152 . . no
H69 H71B 2.5638 . . no
H71A Si1 2.9629 . . no
H71A Si4 2.9765 . . no
H71A O1 2.5415 . . no
H71A O4 2.4885 . . no
H71A H74 2.3214 . . no
H71A H77 2.5268 . . no
H71B C31 2.9825 . 1_655 no
H71B H3 2.4413 . . no
H71B H31A 2.4190 . 1_655 no
H71B H69 2.5638 . . no
H72A H27B 2.2579 . 2_565 no
H72B C49 2.9970 . . no
H72B H49 2.2911 . . no
H73A Si3 3.4641 . 1_655 no
H73A C61 3.0217 . . no
H73C H47A 2.3122 . 2_555 no
H74 Si4 3.4751 . . no
H74 H71A 2.3214 . . no
H74 H77 2.4514 . . no
H75 C9 2.8420 . . no
H75 C10 3.0009 . . no
H75 C11 3.0767 . . no
H75 H11A 2.4746 . 2_566 no
H76 C31 3.0893 . . no
H76 H31B 2.4154 . . no
H76 H33C 2.5607 . . no
H77 H71A 2.5268 . . no
H77 H74 2.4514 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C31 H31B O3 0.9907 2.4882 2.939(3) 107.27 . yes
C71 H71A O4 0.9907 2.4885 2.937(3) 107.15 . yes
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
C12 Si1 O1 C1 -52.5(2) . . . . no
C13 Si1 O1 C1 -175.4(2) . . . . no
C32 Si2 O2 C21 -171.9(2) . . . . no
C33 Si2 O2 C21 65.1(2) . . . . no
C52 Si3 O3 C41 44.4(2) . . . . no
C53 Si3 O3 C41 167.7(2) . . . . no
C72 Si4 O4 C61 137.7(3) . . . . no
C73 Si4 O4 C61 12.8(2) . . . . no
Si1 O1 C1 C10 96.0(2) . . . . no
Si1 O1 C1 C2 -88.2(3) . . . . no
Si2 O2 C21 C22 82.1(3) . . . . no
Si2 O2 C21 C30 -101.8(2) . . . . no
Si3 O3 C41 C42 79.7(3) . . . . no
Si3 O3 C41 C50 -100.0(2) . . . . no
Si4 O4 C61 C70 78.3(3) . . . . no
Si4 O4 C61 C62 -100.0(3) . . . . no
O1 C1 C2 C3 -177.9(2) . . . . no
C2 C1 C10 C9 2.1(3) . . . . no
C2 C1 C10 C11 179.9(3) . . . . no
C10 C1 C2 C71 175.7(2) . . . . no
O1 C1 C2 C71 0.0(3) . . . . no
C10 C1 C2 C3 -2.2(3) . . . . no
O1 C1 C10 C9 177.8(2) . . . . no
O1 C1 C10 C11 -4.3(3) . . . . no
C1 C2 C3 C4 1.2(4) . . . . no
C3 C2 C71 C70 88.1(3) . . . . no
C71 C2 C3 C4 -176.7(2) . . . . no
C1 C2 C71 C70 -89.8(3) . . . . no
C2 C3 C4 C5 176.1(2) . . . . no
C2 C3 C4 C9 -0.1(4) . . . . no
C3 C4 C5 C6 17.8(4) . . . . no
C3 C4 C5 C7 139.0(3) . . . . no
C5 C4 C9 C10 -176.3(2) . . . . no
C3 C4 C9 C10 -0.1(4) . . . . no
C9 C4 C5 C6 -166.1(3) . . . . no
C9 C4 C5 C7 -45.0(3) . . . . no
C3 C4 C5 C8 -102.2(3) . . . . no
C9 C4 C5 C8 73.8(3) . . . . no
C4 C9 C10 C11 -178.9(2) . . . . no
C4 C9 C10 C1 -0.9(4) . . . . no
C1 C10 C11 C22 41.7(4) . . . . no
C9 C10 C11 C22 -140.5(2) . . . . no
C10 C11 C22 C21 39.0(4) . . . . no
C10 C11 C22 C23 -143.7(2) . . . . no
O2 C21 C22 C23 175.7(2) . . . . no
C30 C21 C22 C11 177.0(2) . . . . no
C30 C21 C22 C23 -0.3(3) . . . . no
O2 C21 C22 C11 -7.0(4) . . . . no
O2 C21 C30 C29 -177.4(2) . . . . no
O2 C21 C30 C31 -1.4(3) . . . . no
C22 C21 C30 C29 -1.3(3) . . . . no
C22 C21 C30 C31 174.7(2) . . . . no
C11 C22 C23 C24 -177.0(3) . . . . no
C21 C22 C23 C24 0.4(4) . . . . no
C22 C23 C24 C29 1.0(4) . . . . no
C22 C23 C24 C25 -176.4(3) . . . . no
C23 C24 C25 C28 -119.8(3) . . . . no
C29 C24 C25 C26 -175.6(3) . . . . no
C29 C24 C25 C27 -56.3(4) . . . . no
C29 C24 C25 C28 62.9(3) . . . . no
C23 C24 C29 C30 -2.6(4) . . . . no
C23 C24 C25 C26 1.7(4) . . . . no
C23 C24 C25 C27 121.0(3) . . . . no
C25 C24 C29 C30 174.8(2) . . . . no
C24 C29 C30 C31 -173.2(2) . . . . no
C24 C29 C30 C21 2.8(4) . . . . no
C21 C30 C31 C42 -88.4(3) . . . . no
C29 C30 C31 C42 87.5(3) . . . . no
C30 C31 C42 C43 -66.9(3) . . . . no
C30 C31 C42 C41 112.4(2) . . . . no
C50 C41 C42 C31 -171.4(2) . . . . no
C50 C41 C42 C43 7.9(3) . . . . no
O3 C41 C42 C43 -171.9(2) . . . . no
O3 C41 C42 C31 8.8(3) . . . . no
O3 C41 C50 C51 -8.0(4) . . . . no
C42 C41 C50 C49 -8.3(4) . . . . no
O3 C41 C50 C49 171.5(2) . . . . no
C42 C41 C50 C51 172.2(2) . . . . no
C41 C42 C43 C44 -1.3(3) . . . . no
C31 C42 C43 C44 178.1(2) . . . . no
C42 C43 C44 C45 176.2(2) . . . . no
C42 C43 C44 C49 -4.6(3) . . . . no
C49 C44 C45 C48 126.0(3) . . . . no
C43 C44 C49 C50 4.1(4) . . . . no
C43 C44 C45 C46 65.8(3) . . . . no
C43 C44 C45 C47 -173.6(2) . . . . no
C43 C44 C45 C48 -54.8(3) . . . . no
C49 C44 C45 C46 -113.4(3) . . . . no
C49 C44 C45 C47 7.2(4) . . . . no
C45 C44 C49 C50 -176.7(3) . . . . no
C44 C49 C50 C41 2.2(4) . . . . no
C44 C49 C50 C51 -178.3(2) . . . . no
C49 C50 C51 C62 127.8(3) . . . . no
C41 C50 C51 C62 -52.7(4) . . . . no
C50 C51 C62 C61 -56.0(4) . . . . no
C50 C51 C62 C63 125.6(3) . . . . no
C62 C61 C70 C69 8.8(4) . . . . no
C62 C61 C70 C71 -171.8(2) . . . . no
C70 C61 C62 C51 173.3(3) . . . . no
O4 C61 C62 C51 -8.4(4) . . . . no
O4 C61 C62 C63 170.0(3) . . . . no
O4 C61 C70 C71 9.9(4) . . . . no
C70 C61 C62 C63 -8.2(4) . . . . no
O4 C61 C70 C69 -169.5(2) . . . . no
C51 C62 C63 C64 179.5(3) . . . . no
C61 C62 C63 C64 1.1(4) . . . . no
C62 C63 C64 C65 -173.4(3) . . . . no
C62 C63 C64 C69 5.1(4) . . . . no
C63 C64 C65 C68 117.3(4) . . . . no
C69 C64 C65 C66 177.5(3) . . . . no
C63 C64 C65 C66 -4.0(4) . . . . no
C63 C64 C65 C67 -123.5(4) . . . . no
C69 C64 C65 C68 -61.2(4) . . . . no
C63 C64 C69 C70 -4.5(4) . . . . no
C69 C64 C65 C67 58.0(4) . . . . no
C65 C64 C69 C70 174.1(3) . . . . no
C64 C69 C70 C71 178.3(2) . . . . no
C64 C69 C70 C61 -2.3(4) . . . . no
C69 C70 C71 C2 -71.6(3) . . . . no
C61 C70 C71 C2 109.1(3) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661116
2 PubChem 101076223
