#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/14/4321462.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_4321462
loop_
_publ_author_name
'Maomian Fan'
'Igor V. Shevchenko'
'R. Harmony Voorhies'
'Scott F. Eckert'
'Hongming Zhang'
'Michael Lattman'
_publ_section_title
;
 Main-Group-Element Calix[4]arenes: Variable Coordination and
 Conformational Isomerism at Phosphorus and Silicon
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4704
_journal_page_last               4712
_journal_paper_doi               10.1021/ic000349n
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C53 H66 O4 Si'
_chemical_formula_weight         795.15
_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
_cell_angle_alpha                92.61(2)
_cell_angle_beta                 103.85(2)
_cell_angle_gamma                112.01(2)
_cell_formula_units_Z            2
_cell_length_a                   12.756(4)
_cell_length_b                   13.006(3)
_cell_length_c                   15.291(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2257.7(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'SHELXL-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6605
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_obs          0.0519
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0665P)²+1.7026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1453
_refine_ls_wR_factor_obs         0.1237
_reflns_number_observed          4582
_reflns_number_total             6267
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000349n_1.cif
_cod_data_source_block           mf-sit01_IC000349_structure_3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+1.7026P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+1.7026P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2258(1)
_cod_database_code               4321462
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Si Si 0.36061(7) 0.61828(7) 0.11712(5) 0.0246(2) Uani 1 d . .
O1 O 0.4774(2) 0.4590(2) 0.29982(13) 0.0328(5) Uani 1 d . .
O4 O 0.3940(2) 0.51734(15) 0.08431(12) 0.0268(5) Uani 1 d . .
O3 O 0.2279(2) 0.5934(2) 0.05539(12) 0.0277(5) Uani 1 d . .
O2 O 0.3577(2) 0.6182(2) 0.22267(12) 0.0275(5) Uani 1 d . .
C1 C 0.4658(3) 0.7482(2) 0.0969(2) 0.0364(8) Uani 1 d . .
H1A H 0.4433(10) 0.8087(4) 0.1097(13) 0.055 Uiso 1 calc R .
H1B H 0.4669(13) 0.7414(6) 0.0343(4) 0.055 Uiso 1 calc R .
H1C H 0.5427(4) 0.7632(9) 0.1358(10) 0.055 Uiso 1 calc R .
C2 C 0.5267(3) 0.3964(3) 0.3571(3) 0.0517(10) Uani 1 d . .
H2A H 0.4651(4) 0.3281(10) 0.3619(13) 0.077 Uiso 1 calc R .
H2B H 0.5675(18) 0.4398(8) 0.4165(5) 0.077 Uiso 1 calc R .
H2C H 0.5810(16) 0.3788(17) 0.3317(9) 0.077 Uiso 1 calc R .
C11 C 0.5612(2) 0.5562(2) 0.2865(2) 0.0262(7) Uani 1 d . .
C12 C 0.6137(2) 0.5532(2) 0.2175(2) 0.0273(7) Uani 1 d . .
C13 C 0.7019(2) 0.6513(2) 0.2092(2) 0.0272(7) Uani 1 d . .
H13 H 0.7390(2) 0.6499(2) 0.1639(2) 0.033 Uiso 1 calc R .
C14 C 0.7373(2) 0.7522(2) 0.2662(2) 0.0274(7) Uani 1 d . .
C15 C 0.6732(2) 0.7526(2) 0.3275(2) 0.0283(7) Uani 1 d . .
H15 H 0.6902(2) 0.8200(2) 0.3628(2) 0.034 Uiso 1 calc R .
C16 C 0.5845(2) 0.6563(2) 0.3381(2) 0.0268(7) Uani 1 d . .
C17 C 0.8405(3) 0.8557(2) 0.2584(2) 0.0334(7) Uani 1 d . .
C18 C 0.8097(4) 0.8951(3) 0.1671(2) 0.0600(11) Uani 1 d . .
H18A H 0.8774(7) 0.9563(15) 0.1608(8) 0.090 Uiso 1 calc R .
H18B H 0.7468(16) 0.9195(21) 0.1643(7) 0.090 Uiso 1 calc R .
H18C H 0.7854(22) 0.8344(7) 0.1187(3) 0.090 Uiso 1 calc R .
C19 C 0.9470(3) 0.8266(3) 0.2646(3) 0.0667(12) Uani 1 d . .
H19A H 1.0128(8) 0.8922(7) 0.2615(20) 0.100 Uiso 1 calc R .
H19B H 0.9291(9) 0.7693(17) 0.2150(11) 0.100 Uiso 1 calc R .
H19C H 0.9663(15) 0.7998(22) 0.3213(9) 0.100 Uiso 1 calc R .
C20 C 0.8752(4) 0.9531(3) 0.3330(3) 0.0588(11) Uani 1 d . .
H20A H 0.9413(15) 1.0155(8) 0.3258(11) 0.088 Uiso 1 calc R .
H20B H 0.8961(22) 0.9307(8) 0.3914(3) 0.088 Uiso 1 calc R .
H20C H 0.8102(9) 0.9747(14) 0.3289(11) 0.088 Uiso 1 calc R .
C21 C 0.3462(2) 0.6856(2) 0.2891(2) 0.0247(7) Uani 1 d . .
C22 C 0.4227(2) 0.7085(2) 0.3763(2) 0.0250(7) Uani 1 d . .
C23 C 0.4077(3) 0.7705(2) 0.4448(2) 0.0303(7) Uani 1 d . .
H23 H 0.4601(3) 0.7870(2) 0.5025(2) 0.036 Uiso 1 calc R .
C24 C 0.3187(3) 0.8091(2) 0.4315(2) 0.0310(7) Uani 1 d . .
C25 C 0.2444(3) 0.7839(2) 0.3437(2) 0.0307(7) Uani 1 d . .
H25 H 0.1838(3) 0.8091(2) 0.3325(2) 0.037 Uiso 1 calc R .
C26 C 0.2549(2) 0.7238(2) 0.2724(2) 0.0252(7) Uani 1 d . .
C27 C 0.2949(3) 0.8719(3) 0.5066(2) 0.0407(8) Uani 1 d . .
C28 C 0.2886(4) 0.9807(3) 0.4781(3) 0.0610(11) Uani 1 d . .
H28A H 0.2279(16) 0.9640(3) 0.4219(10) 0.092 Uiso 1 calc R .
H28B H 0.3628(8) 1.0283(9) 0.4697(17) 0.092 Uiso 1 calc R .
H28C H 0.2710(23) 1.0183(11) 0.5246(9) 0.092 Uiso 1 calc R .
C29 C 0.3894(4) 0.8989(4) 0.5966(3) 0.0728(14) Uani 1 d . .
H29A H 0.3711(15) 0.9376(23) 0.6419(6) 0.109 Uiso 1 calc R .
H29B H 0.4644(6) 0.9456(21) 0.5890(6) 0.109 Uiso 1 calc R .
H29C H 0.3924(18) 0.8306(4) 0.6158(10) 0.109 Uiso 1 calc R .
C30 C 0.1774(3) 0.7983(3) 0.5204(2) 0.0551(10) Uani 1 d . .
H30A H 0.1161(4) 0.7847(17) 0.4652(6) 0.083 Uiso 1 calc R .
H30B H 0.1624(11) 0.8355(9) 0.5687(11) 0.083 Uiso 1 calc R .
H30C H 0.1793(8) 0.7282(9) 0.5359(16) 0.083 Uiso 1 calc R .
C31 C 0.1369(2) 0.5237(2) 0.0875(2) 0.0252(7) Uani 1 d . .
C32 C 0.0994(2) 0.5728(2) 0.1483(2) 0.0252(6) Uani 1 d . .
C33 C 0.0103(2) 0.5042(2) 0.1821(2) 0.0284(7) Uani 1 d . .
H33 H -0.0166(2) 0.5367(2) 0.2225(2) 0.034 Uiso 1 calc R .
C34 C -0.0399(2) 0.3887(2) 0.1577(2) 0.0279(7) Uani 1 d . .
C35 C 0.0030(2) 0.3434(2) 0.0972(2) 0.0279(7) Uani 1 d . .
H35 H -0.0295(2) 0.2661(2) 0.0795(2) 0.034 Uiso 1 calc R .
C36 C 0.0924(2) 0.4093(2) 0.0624(2) 0.0251(7) Uani 1 d . .
C37 C -0.1388(3) 0.3120(3) 0.1943(2) 0.0334(7) Uani 1 d . .
C38 C -0.1090(3) 0.2164(3) 0.2315(3) 0.0523(10) Uani 1 d . .
H38A H -0.1721(10) 0.1685(12) 0.2534(15) 0.078 Uiso 1 calc R .
H38B H -0.0378(12) 0.2468(3) 0.2806(11) 0.078 Uiso 1 calc R .
H38C H -0.0984(21) 0.1739(12) 0.1839(5) 0.078 Uiso 1 calc R .
C39 C -0.1581(3) 0.3750(3) 0.2714(2) 0.0451(9) Uani 1 d . .
H39A H -0.2209(13) 0.3245(5) 0.2922(10) 0.068 Uiso 1 calc R .
H39B H -0.1782(19) 0.4351(12) 0.2497(5) 0.068 Uiso 1 calc R .
H39C H -0.0872(7) 0.4050(16) 0.3208(6) 0.068 Uiso 1 calc R .
C40 C -0.2521(3) 0.2631(3) 0.1174(2) 0.0433(8) Uani 1 d . .
H40A H -0.3149(5) 0.2164(15) 0.1402(4) 0.065 Uiso 1 calc R .
H40B H -0.2423(7) 0.2191(15) 0.0702(7) 0.065 Uiso 1 calc R .
H40C H -0.2706(10) 0.3230(3) 0.0930(10) 0.065 Uiso 1 calc R .
C41 C 0.3591(3) 0.4036(2) 0.0885(2) 0.0249(7) Uani 1 d . .
C42 C 0.2430(2) 0.3277(2) 0.0541(2) 0.0259(7) Uani 1 d . .
C43 C 0.2177(3) 0.2158(2) 0.0638(2) 0.0300(7) Uani 1 d . .
H43 H 0.1398(3) 0.1645(2) 0.0427(2) 0.036 Uiso 1 calc R .
C44 C 0.3023(3) 0.1771(2) 0.1031(2) 0.0310(7) Uani 1 d . .
C45 C 0.4178(3) 0.2561(2) 0.1311(2) 0.0326(7) Uani 1 d . .
H45 H 0.4773(3) 0.2319(2) 0.1553(2) 0.039 Uiso 1 calc R .
C46 C 0.4486(3) 0.3683(2) 0.1247(2) 0.0278(7) Uani 1 d . .
C47 C 0.2746(3) 0.0549(3) 0.1148(2) 0.0416(8) Uani 1 d . .
C48 C 0.3414(4) 0.0098(3) 0.0639(3) 0.0800(14) Uani 1 d . .
H48A H 0.3203(21) 0.0181(25) 0.0008(5) 0.120 Uiso 1 calc R .
H48B H 0.3215(22) -0.0682(8) 0.0690(19) 0.120 Uiso 1 calc R .
H48C H 0.4245(4) 0.0510(18) 0.0898(14) 0.120 Uiso 1 calc R .
C49 C 0.3106(5) 0.0454(3) 0.2140(3) 0.087(2) Uani 1 d . .
H49A H 0.2946(29) -0.0316(5) 0.2207(3) 0.130 Uiso 1 calc R .
H49B H 0.2669(22) 0.0719(27) 0.2458(5) 0.130 Uiso 1 calc R .
H49C H 0.3932(7) 0.0899(24) 0.2391(6) 0.130 Uiso 1 calc R .
C50 C 0.1449(4) -0.0196(3) 0.0751(4) 0.0793(14) Uani 1 d . .
H50A H 0.1215(8) -0.0150(21) 0.0114(6) 0.119 Uiso 1 calc R .
H50B H 0.0992(4) 0.0049(17) 0.1060(15) 0.119 Uiso 1 calc R .
H50C H 0.1321(6) -0.0958(5) 0.0829(20) 0.119 Uiso 1 calc R .
C51 C 0.5144(3) 0.6595(3) 0.4034(2) 0.0301(7) Uani 1 d . .
H51A H 0.5691(3) 0.7022(3) 0.4610(2) 0.036 Uiso 1 calc R .
H51B H 0.4750(3) 0.5834(3) 0.4141(2) 0.036 Uiso 1 calc R .
C52 C 0.1623(3) 0.6964(2) 0.1818(2) 0.0287(7) Uani 1 d . .
H52A H 0.1052(3) 0.7267(2) 0.1880(2) 0.034 Uiso 1 calc R .
H52B H 0.1996(3) 0.7327(2) 0.1368(2) 0.034 Uiso 1 calc R .
C53 C 0.1451(2) 0.3594(2) 0.0026(2) 0.0283(7) Uani 1 d . .
H53A H 0.1756(2) 0.4129(2) -0.0365(2) 0.034 Uiso 1 calc R .
H53B H 0.0832(2) 0.2929(2) -0.0362(2) 0.034 Uiso 1 calc R .
C54 C 0.5764(3) 0.4479(2) 0.1512(2) 0.0317(7) Uani 1 d . .
H54A H 0.5971(3) 0.4702(2) 0.0959(2) 0.038 Uiso 1 calc R .
H54B H 0.6228(3) 0.4066(2) 0.1772(2) 0.038 Uiso 1 calc R .
C61 C 0.1649(4) 0.3791(5) 0.4631(4) 0.097(2) Uani 1 d . .
C62 C 0.1601(4) 0.2753(5) 0.4590(3) 0.0731(14) Uani 1 d . .
H62 H 0.1406(4) 0.2337(5) 0.5049(3) 0.088 Uiso 1 calc R .
C63 C 0.1855(4) 0.2255(4) 0.3822(5) 0.100(2) Uani 1 d . .
H63 H 0.1821(4) 0.1527(4) 0.3786(5) 0.120 Uiso 1 calc R .
C64 C 0.2132(4) 0.2881(5) 0.3185(3) 0.0781(14) Uani 1 d . .
H64 H 0.2301(4) 0.2607(5) 0.2686(3) 0.094 Uiso 1 calc R .
C65 C 0.2164(4) 0.3986(5) 0.3289(4) 0.089(2) Uani 1 d . .
H65 H 0.2373(4) 0.4427(5) 0.2846(4) 0.107 Uiso 1 calc R .
C66 C 0.1922(4) 0.4429(6) 0.3956(4) 0.100(2) Uani 1 d . .
H66 H 0.1932(4) 0.5149(6) 0.3977(4) 0.120 Uiso 1 calc R .
C67 C 0.1417(5) 0.4328(7) 0.5361(5) 0.162(4) Uani 1 d . .
H67A H 0.1617(54) 0.5107(15) 0.5305(25) 0.243 Uiso 1 calc R .
H67B H 0.1881(44) 0.4264(48) 0.5934(5) 0.243 Uiso 1 calc R .
H67C H 0.0597(13) 0.3973(37) 0.5331(28) 0.243 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Si O2 110.41(10) . . y
O4 Si O3 107.07(11) . . y
O2 Si O3 107.48(10) . . y
O4 Si C1 107.61(13) . . y
O2 Si C1 113.43(13) . . y
O3 Si C1 110.67(13) . . y
C11 O1 C2 112.8(2) . . ?
C41 O4 Si 137.4(2) . . ?
C31 O3 Si 115.7(2) . . ?
C21 O2 Si 137.7(2) . . ?
O1 C11 C16 118.8(2) . . ?
O1 C11 C12 119.7(3) . . ?
C16 C11 C12 121.3(3) . . ?
C11 C12 C13 118.0(3) . . ?
C11 C12 C54 122.2(3) . . ?
C13 C12 C54 119.8(3) . . ?
C12 C13 C14 122.5(3) . . ?
C15 C14 C13 116.7(3) . . ?
C15 C14 C17 122.9(3) . . ?
C13 C14 C17 120.4(2) . . ?
C14 C15 C16 122.4(3) . . ?
C11 C16 C15 118.3(3) . . ?
C11 C16 C51 120.3(3) . . ?
C15 C16 C51 121.3(3) . . ?
C20 C17 C14 112.8(3) . . ?
C20 C17 C18 107.7(3) . . ?
C14 C17 C18 110.2(3) . . ?
C20 C17 C19 108.1(3) . . ?
C14 C17 C19 109.3(3) . . ?
C18 C17 C19 108.6(3) . . ?
O2 C21 C22 118.3(2) . . ?
O2 C21 C26 121.6(2) . . ?
C22 C21 C26 119.9(2) . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 C51 117.3(2) . . ?
C21 C22 C51 123.7(2) . . ?
C24 C23 C22 123.2(3) . . ?
C23 C24 C25 116.0(3) . . ?
C23 C24 C27 124.7(3) . . ?
C25 C24 C27 119.3(3) . . ?
C26 C25 C24 123.9(3) . . ?
C25 C26 C21 118.2(3) . . ?
C25 C26 C52 117.8(3) . . ?
C21 C26 C52 123.8(2) . . ?
C30 C27 C28 108.7(3) . . ?
C30 C27 C29 108.5(3) . . ?
C28 C27 C29 109.1(3) . . ?
C30 C27 C24 108.5(3) . . ?
C28 C27 C24 110.0(3) . . ?
C29 C27 C24 112.0(3) . . ?
C32 C31 C36 122.2(3) . . ?
C32 C31 O3 117.7(2) . . ?
C36 C31 O3 120.0(2) . . ?
C31 C32 C33 118.3(3) . . ?
C31 C32 C52 119.4(3) . . ?
C33 C32 C52 122.1(2) . . ?
C32 C33 C34 122.1(3) . . ?
C33 C34 C35 117.1(3) . . ?
C33 C34 C37 122.6(3) . . ?
C35 C34 C37 120.3(3) . . ?
C36 C35 C34 122.4(3) . . ?
C31 C36 C35 117.8(3) . . ?
C31 C36 C53 119.9(3) . . ?
C35 C36 C53 122.2(3) . . ?
C40 C37 C39 108.9(3) . . ?
C40 C37 C38 109.1(3) . . ?
C39 C37 C38 107.6(3) . . ?
C40 C37 C34 109.0(2) . . ?
C39 C37 C34 111.8(3) . . ?
C38 C37 C34 110.4(3) . . ?
O4 C41 C42 122.5(3) . . ?
O4 C41 C46 116.0(2) . . ?
C42 C41 C46 121.4(3) . . ?
C41 C42 C43 117.5(3) . . ?
C41 C42 C53 123.5(3) . . ?
C43 C42 C53 118.8(3) . . ?
C44 C43 C42 123.2(3) . . ?
C43 C44 C45 116.4(3) . . ?
C43 C44 C47 123.3(3) . . ?
C45 C44 C47 120.3(3) . . ?
C46 C45 C44 123.2(3) . . ?
C45 C46 C41 118.0(3) . . ?
C45 C46 C54 120.2(3) . . ?
C41 C46 C54 121.7(3) . . ?
C49 C47 C50 108.9(3) . . ?
C49 C47 C44 110.0(3) . . ?
C50 C47 C44 112.6(3) . . ?
C49 C47 C48 109.5(4) . . ?
C50 C47 C48 106.5(3) . . ?
C44 C47 C48 109.3(3) . . ?
C16 C51 C22 117.6(2) . . ?
C32 C52 C26 113.1(2) . . ?
C36 C53 C42 114.5(2) . . ?
C46 C54 C12 117.9(2) . . ?
C62 C61 C66 121.4(6) . . ?
C62 C61 C67 123.2(7) . . ?
C66 C61 C67 115.4(7) . . ?
C61 C62 C63 120.4(5) . . ?
C64 C63 C62 117.7(5) . . ?
C63 C64 C65 117.8(5) . . ?
C66 C65 C64 125.1(6) . . ?
C65 C66 C61 117.6(7) . . ?
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
Si O2 1.623(2) . y
Si O3 1.631(2) . y
Si O4 1.618(2) . y
Si C1 1.816(3) . y
O1 C11 1.378(3) . ?
O1 C2 1.419(4) . ?
O4 C41 1.386(3) . ?
O3 C31 1.390(3) . ?
O2 C21 1.380(3) . ?
C11 C16 1.382(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.385(4) . ?
C12 C54 1.512(4) . ?
C13 C14 1.396(4) . ?
C14 C15 1.385(4) . ?
C14 C17 1.523(4) . ?
C15 C16 1.386(4) . ?
C16 C51 1.500(4) . ?
C17 C20 1.519(4) . ?
C17 C18 1.524(5) . ?
C17 C19 1.525(5) . ?
C21 C22 1.393(4) . ?
C21 C26 1.404(4) . ?
C22 C23 1.386(4) . ?
C22 C51 1.515(4) . ?
C23 C24 1.381(4) . ?
C24 C25 1.387(4) . ?
C24 C27 1.531(4) . ?
C25 C26 1.375(4) . ?
C26 C52 1.515(4) . ?
C27 C30 1.517(5) . ?
C27 C28 1.525(5) . ?
C27 C29 1.522(5) . ?
C31 C32 1.375(4) . ?
C31 C36 1.377(4) . ?
C32 C33 1.384(4) . ?
C32 C52 1.501(4) . ?
C33 C34 1.385(4) . ?
C34 C35 1.392(4) . ?
C34 C37 1.531(4) . ?
C35 C36 1.384(4) . ?
C36 C53 1.509(4) . ?
C37 C40 1.519(4) . ?
C37 C39 1.524(4) . ?
C37 C38 1.525(4) . ?
C41 C42 1.389(4) . ?
C41 C46 1.390(4) . ?
C42 C43 1.391(4) . ?
C42 C53 1.514(4) . ?
C43 C44 1.381(4) . ?
C44 C45 1.390(4) . ?
C44 C47 1.522(4) . ?
C45 C46 1.377(4) . ?
C46 C54 1.508(4) . ?
C47 C49 1.501(5) . ?
C47 C50 1.519(5) . ?
C47 C48 1.527(5) . ?
C61 C62 1.327(7) . ?
C61 C66 1.381(8) . ?
C61 C67 1.437(7) . ?
C62 C63 1.475(8) . ?
C63 C64 1.326(7) . ?
C64 C65 1.424(7) . ?
C65 C66 1.303(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661118
2 PubChem 12092696
