#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500797.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_4500797
loop_
_publ_author_name
'Roll, Mark F.'
'Kampf, Jeffrey W.'
'Laine, Richard M.'
_publ_section_title
;
 Halogen Bonding Motifs in Polyhedral Phenylsilsesquioxanes: Effects of
 Systematic Variations in Geometry or Substitution
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4360
_journal_paper_doi               10.1021/cg200312g
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C72 H48 I12 O18 Si12, 4(C8 H10)'
_chemical_formula_sum            'C104 H88 I12 O18 Si12'
_chemical_formula_weight         3485.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.438(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.082(9)
_cell_length_b                   14.704(4)
_cell_length_c                   28.755(8)
_cell_measurement_reflns_used    9454
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.42
_cell_volume                     11928(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            173661
_diffrn_reflns_theta_full        29.67
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.297
_exptl_absorpt_correction_T_max  0.4379
_exptl_absorpt_correction_T_min  0.3248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
  Blessing, R. Acta Cryst. (1995) A51 33-38. 
  Sheldrick, G.  SADABS (Version 2008/1) Bruker AXS area 
  detector absorption and other corrections, University of 
  Gottingen, Germany 2008. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6640
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.30
_refine_diff_density_max         4.370
_refine_diff_density_min         -4.306
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         16839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1457P)²+5.4809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.2885
_reflns_number_gt                13867
_reflns_number_total             16839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200312g_si_002.cif
_cod_data_source_block           12i5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        11928(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500797
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
I1 I 0.823650(13) 0.27175(3) 0.482577(15) 0.04026(10) Uani 1 1 d .
I2 I 0.58156(3) 0.67632(5) 0.44292(4) 0.1199(2) Uani 1 1 d .
I3 I 0.28694(2) 0.25028(8) 0.38939(3) 0.1014(3) Uani 1 1 d .
I4 I 0.448745(13) -0.15691(3) 0.548071(13) 0.03404(9) Uani 1 1 d .
I5 I 0.79666(2) -0.08885(5) 0.57352(3) 0.0765(2) Uani 1 1 d .
I6 I 0.36580(2) -0.59407(4) 0.25548(3) 0.06294(17) Uani 1 1 d .
O1 O 0.56387(14) 0.2111(3) 0.33471(16) 0.0353(10) Uani 1 1 d .
O2 O 0.47718(13) 0.2271(3) 0.31879(14) 0.0277(8) Uani 1 1 d .
O3 O 0.46631(14) 0.0525(3) 0.32119(14) 0.0311(9) Uani 1 1 d .
O4 O 0.53653(13) -0.0658(3) 0.36105(14) 0.0290(9) Uani 1 1 d .
O5 O 0.58881(15) 0.0407(3) 0.33800(19) 0.0414(12) Uani 1 1 d .
O6 O 0.5000 0.2990(5) 0.2500 0.0329(13) Uani 1 2 d S
O7 O 0.41236(14) 0.1454(3) 0.23476(15) 0.0333(10) Uani 1 1 d .
O8 O 0.45059(14) -0.1147(3) 0.28919(14) 0.0313(9) Uani 1 1 d .
O9 O 0.5000 -0.1969(5) 0.2500 0.0340(14) Uani 1 2 d S
O10 O 0.58375(14) -0.1319(3) 0.31391(14) 0.0325(9) Uani 1 1 d .
Si1 Si 0.59859(5) 0.14196(10) 0.32604(5) 0.0249(3) Uani 1 1 d .
Si2 Si 0.51856(5) 0.27834(11) 0.31175(5) 0.0244(3) Uani 1 1 d .
Si3 Si 0.43866(5) 0.14662(10) 0.29791(5) 0.0245(3) Uani 1 1 d .
Si4 Si 0.48075(5) -0.05104(10) 0.33975(5) 0.0235(3) Uani 1 1 d .
Si5 Si 0.58478(5) -0.06029(11) 0.35652(5) 0.0258(3) Uani 1 1 d .
Si6 Si 0.44770(5) -0.18021(11) 0.24286(5) 0.0266(3) Uani 1 1 d .
C1 C 0.66042(17) 0.1771(4) 0.3710(2) 0.0278(11) Uani 1 1 d .
C2 C 0.6959(2) 0.1128(5) 0.3987(3) 0.0389(15) Uani 1 1 d .
H2A H 0.6882 0.0499 0.3948 0.047 Uiso 1 1 calc R
C3 C 0.7427(2) 0.1400(5) 0.4321(3) 0.0427(17) Uani 1 1 d .
H3A H 0.7666 0.0963 0.4512 0.051 Uiso 1 1 calc R
C4 C 0.75317(18) 0.2306(4) 0.4365(2) 0.0327(13) Uani 1 1 d .
C5 C 0.7187(2) 0.2957(5) 0.4115(2) 0.0370(14) Uani 1 1 d .
H5A H 0.7266 0.3585 0.4163 0.044 Uiso 1 1 calc R
C6 C 0.6723(2) 0.2685(5) 0.3791(2) 0.0351(13) Uani 1 1 d .
H6B H 0.6483 0.3132 0.3622 0.042 Uiso 1 1 calc R
C7 C 0.53567(18) 0.3862(4) 0.3478(2) 0.0305(11) Uani 1 1 d .
C8 C 0.5750(3) 0.3921(5) 0.3986(2) 0.0447(17) Uani 1 1 d .
H8A H 0.5929 0.3389 0.4146 0.054 Uiso 1 1 calc R
C9 C 0.5881(3) 0.4732(6) 0.4258(3) 0.062(2) Uani 1 1 d .
H9B H 0.6149 0.4758 0.4600 0.075 Uiso 1 1 calc R
C10 C 0.5621(3) 0.5505(6) 0.4030(4) 0.0638(19) Uani 1 1 d .
C11 C 0.5233(3) 0.5475(6) 0.3547(4) 0.067(2) Uani 1 1 d .
H11A H 0.5051 0.6010 0.3400 0.080 Uiso 1 1 calc R
C12 C 0.5097(3) 0.4653(6) 0.3262(4) 0.060(3) Uani 1 1 d .
H12A H 0.4828 0.4639 0.2921 0.072 Uiso 1 1 calc R
C13 C 0.3939(2) 0.1652(5) 0.3197(3) 0.0385(14) Uani 1 1 d .
C14 C 0.4055(3) 0.1533(11) 0.3726(4) 0.089(4) Uani 1 1 d .
H14A H 0.4351 0.1269 0.3962 0.107 Uiso 1 1 calc R
C15 C 0.3746(3) 0.1792(12) 0.3917(3) 0.097(5) Uani 1 1 d .
H15A H 0.3841 0.1721 0.4282 0.117 Uiso 1 1 calc R
C16 C 0.3329(3) 0.2131(8) 0.3602(4) 0.069(2) Uani 1 1 d .
C17 C 0.3166(3) 0.2207(7) 0.3059(4) 0.066(2) Uani 1 1 d .
H17A H 0.2853 0.2406 0.2825 0.079 Uiso 1 1 calc R
C18 C 0.3491(3) 0.1971(6) 0.2872(4) 0.058(2) Uani 1 1 d .
H18A H 0.3393 0.2037 0.2506 0.070 Uiso 1 1 calc R
C19 C 0.46946(17) -0.0822(3) 0.39514(17) 0.0239(10) Uani 1 1 d .
C20 C 0.4243(2) -0.0884(6) 0.3895(2) 0.0466(18) Uani 1 1 d .
H20A H 0.3976 -0.0782 0.3558 0.056 Uiso 1 1 calc R
C21 C 0.4174(2) -0.1096(6) 0.4329(2) 0.0441(17) Uani 1 1 d .
H21A H 0.3864 -0.1133 0.4290 0.053 Uiso 1 1 calc R
C22 C 0.45612(18) -0.1250(4) 0.48094(19) 0.0282(11) Uani 1 1 d .
C23 C 0.5009(2) -0.1183(8) 0.4875(2) 0.064(3) Uani 1 1 d .
H23A H 0.5274 -0.1265 0.5215 0.077 Uiso 1 1 calc R
C24 C 0.5074(2) -0.0994(6) 0.4440(2) 0.0486(19) Uani 1 1 d .
H24A H 0.5386 -0.0984 0.4481 0.058 Uiso 1 1 calc R
C25 C 0.42121(18) -0.2898(4) 0.2440(2) 0.0304(12) Uani 1 1 d .
C26 C 0.4140(2) -0.3145(5) 0.2865(3) 0.0426(15) Uani 1 1 d .
H26A H 0.4204 -0.2719 0.3139 0.051 Uiso 1 1 calc R
C27 C 0.3975(3) -0.4007(5) 0.2891(3) 0.0504(18) Uani 1 1 d .
H27A H 0.3926 -0.4170 0.3181 0.060 Uiso 1 1 calc R
C28 C 0.3883(2) -0.4624(5) 0.2491(3) 0.0450(17) Uani 1 1 d .
C29 C 0.3956(3) -0.4421(5) 0.2065(3) 0.0469(19) Uani 1 1 d .
H29A H 0.3898 -0.4857 0.1797 0.056 Uiso 1 1 calc R
C30 C 0.4120(3) -0.3546(5) 0.2046(3) 0.0449(17) Uani 1 1 d .
H30A H 0.4170 -0.3387 0.1756 0.054 Uiso 1 1 calc R
C31 C 0.63852(19) -0.0842(4) 0.4191(2) 0.0318(13) Uani 1 1 d .
C32 C 0.6745(2) -0.1400(5) 0.4204(2) 0.0424(16) Uani 1 1 d .
H32A H 0.6684 -0.1764 0.3905 0.051 Uiso 1 1 calc R
C33 C 0.7195(2) -0.1429(6) 0.4650(3) 0.0498(19) Uani 1 1 d .
H33A H 0.7437 -0.1804 0.4651 0.060 Uiso 1 1 calc R
C34 C 0.7281(3) -0.0929(5) 0.5072(3) 0.049(2) Uani 1 1 d .
C35 C 0.6946(3) -0.0386(6) 0.5094(3) 0.052(2) Uani 1 1 d .
H35A H 0.7017 -0.0036 0.5401 0.063 Uiso 1 1 calc R
C36 C 0.6490(2) -0.0357(6) 0.4648(3) 0.0488(19) Uani 1 1 d .
H36A H 0.6250 0.0003 0.4661 0.059 Uiso 1 1 calc R
C37 C 0.3086(3) 0.9098(9) 0.2472(4) 0.071(3) Uani 1 1 d .
C38 C 0.3151(4) 0.8140(10) 0.2520(5) 0.082(3) Uani 1 1 d .
H38A H 0.3243 0.7802 0.2302 0.098 Uiso 1 1 calc R
C39 C 0.3073(4) 0.7727(11) 0.2909(5) 0.095(4) Uani 1 1 d .
H39A H 0.3124 0.7092 0.2972 0.114 Uiso 1 1 calc R
C40 C 0.2925(4) 0.8219(10) 0.3195(4) 0.080(4) Uani 1 1 d .
H40A H 0.2859 0.7917 0.3444 0.096 Uiso 1 1 calc R
C41 C 0.2868(3) 0.9129(10) 0.3140(4) 0.075(3) Uani 1 1 d .
C42 C 0.2942(3) 0.9550(9) 0.2767(4) 0.072(3) Uani 1 1 d .
H42A H 0.2890 1.0187 0.2717 0.086 Uiso 1 1 calc R
C43 C 0.3162(3) 0.9547(11) 0.2036(4) 0.084(4) Uani 1 1 d .
H43A H 0.2970 0.9233 0.1699 0.126 Uiso 1 1 calc R
H43B H 0.3498 0.9508 0.2128 0.126 Uiso 1 1 calc R
H43C H 0.3067 1.0188 0.2001 0.126 Uiso 1 1 calc R
C44 C 0.2707(5) 0.9703(12) 0.3479(5) 0.115(4) Uani 1 1 d .
H44A H 0.2951 0.9675 0.3851 0.172 Uiso 1 1 calc R
H44B H 0.2409 0.9459 0.3442 0.172 Uiso 1 1 calc R
H44C H 0.2661 1.0336 0.3358 0.172 Uiso 1 1 calc R
C45 C 0.4395(3) 0.4647(6) 0.4222(4) 0.064(2) Uani 1 1 d .
C46 C 0.3913(4) 0.4625(9) 0.4021(4) 0.082(3) Uani 1 1 d .
H46A H 0.3748 0.4063 0.3910 0.099 Uiso 1 1 calc R
C47 C 0.3654(4) 0.5450(10) 0.3977(6) 0.093(4) Uani 1 1 d .
C48 C 0.3896(4) 0.6272(9) 0.4127(5) 0.086(3) Uani 1 1 d .
H48A H 0.3729 0.6822 0.4097 0.103 Uiso 1 1 calc R
C49 C 0.4365(4) 0.6283(8) 0.4314(4) 0.074(3) Uani 1 1 d .
H49A H 0.4528 0.6848 0.4408 0.089 Uiso 1 1 calc R
C50 C 0.4618(4) 0.5497(8) 0.4374(4) 0.069(3) Uani 1 1 d .
H50A H 0.4953 0.5530 0.4523 0.083 Uiso 1 1 calc R
C51 C 0.4665(4) 0.3802(7) 0.4263(4) 0.073(3) Uani 1 1 d .
H51A H 0.4793 0.3553 0.4622 0.109 Uiso 1 1 calc R
H51B H 0.4926 0.3942 0.4189 0.109 Uiso 1 1 calc R
H51C H 0.4454 0.3355 0.4007 0.109 Uiso 1 1 calc R
C52 C 0.3090(5) 0.5288(19) 0.3719(8) 0.163(9) Uani 1 1 d .
H52A H 0.2933 0.5865 0.3709 0.244 Uiso 1 1 calc R
H52B H 0.3026 0.4848 0.3934 0.244 Uiso 1 1 calc R
H52C H 0.2968 0.5052 0.3359 0.244 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
Si1 O1 Si2 151.1(3) . .
Si3 O2 Si2 145.7(3) . .
Si4 O3 Si3 165.6(3) . .
Si4 O4 Si5 153.9(3) . .
Si1 O5 Si5 173.2(3) . .
Si2 O6 Si2 158.3(5) 2_655 .
Si3 O7 Si1 163.3(3) . 2_655
Si4 O8 Si6 150.3(3) . .
Si6 O9 Si6 162.5(5) 2_655 .
Si5 O10 Si6 146.6(3) . 2_655
O5 Si1 O7 107.4(3) . 2_655
O5 Si1 O1 109.5(3) . .
O7 Si1 O1 109.8(2) 2_655 .
O5 Si1 C1 111.4(2) . .
O7 Si1 C1 110.9(3) 2_655 .
O1 Si1 C1 107.8(2) . .
O6 Si2 O1 110.7(2) . .
O6 Si2 O2 109.29(18) . .
O1 Si2 O2 107.2(2) . .
O6 Si2 C7 108.4(3) . .
O1 Si2 C7 109.3(2) . .
O2 Si2 C7 112.0(3) . .
O7 Si3 O2 109.2(2) . .
O7 Si3 O3 110.6(2) . .
O2 Si3 O3 107.8(2) . .
O7 Si3 C13 108.3(3) . .
O2 Si3 C13 110.5(3) . .
O3 Si3 C13 110.5(3) . .
O3 Si4 O4 110.3(2) . .
O3 Si4 O8 107.3(2) . .
O4 Si4 O8 110.3(2) . .
O3 Si4 C19 112.1(2) . .
O4 Si4 C19 106.1(2) . .
O8 Si4 C19 110.7(2) . .
O5 Si5 O10 109.3(3) . .
O5 Si5 O4 107.8(3) . .
O10 Si5 O4 110.9(2) . .
O5 Si5 C31 108.4(3) . .
O10 Si5 C31 106.9(3) . .
O4 Si5 C31 113.5(3) . .
O9 Si6 O8 109.9(2) . .
O9 Si6 O10 107.9(2) . 2_655
O8 Si6 O10 109.5(2) . 2_655
O9 Si6 C25 109.2(3) . .
O8 Si6 C25 110.9(3) . .
O10 Si6 C25 109.4(2) 2_655 .
C6 C1 C2 118.3(5) . .
C6 C1 Si1 120.3(4) . .
C2 C1 Si1 121.3(5) . .
C3 C2 C1 120.9(6) . .
C4 C3 C2 118.6(6) . .
C3 C4 C5 121.9(5) . .
C3 C4 I1 119.0(4) . .
C5 C4 I1 119.1(5) . .
C4 C5 C6 119.3(6) . .
C5 C6 C1 120.9(6) . .
C12 C7 C8 117.5(6) . .
C12 C7 Si2 121.1(5) . .
C8 C7 Si2 121.4(5) . .
C9 C8 C7 121.6(7) . .
C8 C9 C10 119.4(7) . .
C11 C10 C9 121.0(8) . .
C11 C10 I2 118.4(6) . .
C9 C10 I2 120.6(6) . .
C10 C11 C12 120.2(8) . .
C7 C12 C11 120.3(8) . .
C18 C13 C14 115.8(8) . .
C18 C13 Si3 123.5(6) . .
C14 C13 Si3 120.5(5) . .
C15 C14 C13 121.7(9) . .
C16 C15 C14 121.1(9) . .
C15 C16 C17 121.4(10) . .
C15 C16 I3 120.5(8) . .
C17 C16 I3 117.9(6) . .
C16 C17 C18 116.8(8) . .
C13 C18 C17 122.9(9) . .
C24 C19 C20 118.5(5) . .
C24 C19 Si4 118.9(5) . .
C20 C19 Si4 122.6(4) . .
C19 C20 C21 120.7(5) . .
C22 C21 C20 119.0(6) . .
C23 C22 C21 121.3(6) . .
C23 C22 I4 117.4(4) . .
C21 C22 I4 121.2(5) . .
C22 C23 C24 119.4(5) . .
C19 C24 C23 121.0(6) . .
C26 C25 C30 118.1(6) . .
C26 C25 Si6 121.2(5) . .
C30 C25 Si6 120.4(5) . .
C27 C26 C25 120.8(7) . .
C28 C27 C26 119.3(8) . .
C27 C28 C29 122.4(7) . .
C27 C28 I6 118.5(6) . .
C29 C28 I6 119.1(6) . .
C28 C29 C30 117.2(7) . .
C29 C30 C25 122.2(7) . .
C36 C31 C32 116.8(5) . .
C36 C31 Si5 121.3(5) . .
C32 C31 Si5 120.9(5) . .
C33 C32 C31 121.1(7) . .
C34 C33 C32 119.7(7) . .
C33 C34 C35 122.6(6) . .
C33 C34 I5 120.9(6) . .
C35 C34 I5 116.4(6) . .
C34 C35 C36 118.2(7) . .
C31 C36 C35 121.6(7) . .
C42 C37 C38 121.2(12) . .
C42 C37 C43 123.1(12) . .
C38 C37 C43 115.6(12) . .
C39 C38 C37 115.7(13) . .
C40 C39 C38 120.5(14) . .
C39 C40 C41 122.2(13) . .
C40 C41 C42 118.7(12) . .
C40 C41 C44 122.3(12) . .
C42 C41 C44 119.0(13) . .
C37 C42 C41 121.6(13) . .
C46 C45 C50 117.3(10) . .
C46 C45 C51 120.8(10) . .
C50 C45 C51 121.9(9) . .
C45 C46 C47 120.2(11) . .
C48 C47 C46 119.6(10) . .
C48 C47 C52 127.5(14) . .
C46 C47 C52 112.8(14) . .
C49 C48 C47 119.3(11) . .
C48 C49 C50 121.7(11) . .
C49 C50 C45 121.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C4 2.093(5) .
I2 C10 2.110(8) .
I3 C16 2.088(11) .
I4 C22 2.107(6) .
I5 C34 2.117(7) .
I6 C28 2.105(8) .
O1 Si1 1.613(5) .
O1 Si2 1.616(4) .
O2 Si3 1.606(4) .
O2 Si2 1.621(4) .
O3 Si4 1.606(4) .
O3 Si3 1.608(4) .
O4 Si4 1.606(4) .
O4 Si5 1.616(5) .
O5 Si1 1.593(5) .
O5 Si5 1.603(5) .
O6 Si2 1.6102(19) 2_655
O6 Si2 1.6102(19) .
O7 Si3 1.597(4) .
O7 Si1 1.612(4) 2_655
O8 Si4 1.608(4) .
O8 Si6 1.611(5) .
O9 Si6 1.6090(19) 2_655
O9 Si6 1.6090(19) .
O10 Si5 1.604(5) .
O10 Si6 1.618(4) 2_655
Si1 O7 1.612(4) 2_655
Si1 C1 1.852(5) .
Si2 C7 1.830(6) .
Si3 C13 1.842(7) .
Si4 C19 1.851(6) .
Si5 C31 1.839(5) .
Si6 O10 1.618(4) 2_655
Si6 C25 1.830(6) .
C1 C6 1.387(9) .
C1 C2 1.400(8) .
C2 C3 1.400(8) .
C3 C4 1.365(10) .
C4 C5 1.379(9) .
C5 C6 1.385(8) .
C7 C12 1.393(10) .
C7 C8 1.407(7) .
C8 C9 1.377(10) .
C9 C10 1.377(13) .
C10 C11 1.353(13) .
C11 C12 1.407(13) .
C13 C18 1.372(9) .
C13 C14 1.393(12) .
C14 C15 1.393(15) .
C15 C16 1.306(13) .
C16 C17 1.396(14) .
C17 C18 1.424(14) .
C19 C24 1.376(7) .
C19 C20 1.381(8) .
C20 C21 1.404(9) .
C21 C22 1.366(7) .
C22 C23 1.359(9) .
C23 C24 1.393(10) .
C25 C26 1.395(10) .
C25 C30 1.400(10) .
C26 C27 1.389(11) .
C27 C28 1.383(11) .
C28 C29 1.384(12) .
C29 C30 1.400(11) .
C31 C36 1.387(9) .
C31 C32 1.404(9) .
C32 C33 1.403(8) .
C33 C34 1.330(12) .
C34 C35 1.367(12) .
C35 C36 1.414(9) .
C37 C42 1.322(17) .
C37 C38 1.421(19) .
C37 C43 1.538(17) .
C38 C39 1.40(2) .
C39 C40 1.34(2) .
C40 C41 1.349(19) .
C41 C42 1.355(16) .
C41 C44 1.551(18) .
C45 C46 1.370(14) .
C45 C50 1.402(14) .
C45 C51 1.487(14) .
C46 C47 1.441(18) .
C47 C48 1.388(19) .
C47 C52 1.615(18) .
C48 C49 1.337(17) .
C49 C50 1.374(16) .
