#------------------------------------------------------------------------------
#$Date: 2016-07-04 17:12:39 +0300 (Mon, 04 Jul 2016) $
#$Revision: 184192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119102.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_7119102
loop_
_publ_author_name
'Jian Zhang'
'Hong Kang'
'Jacob Martin'
'Shouhai Zhang'
'Sylvie Thomas'
'Tim C. Merkel'
'Jianyong Jin'
_publ_section_title
;
 The enhancement of chain rigidity and gas transport performance of
 polymers of intrinsic microporosity via intramolecular locking of the
 spiro-carbon
;
_journal_name_full               Chem.Commun.
_journal_page_first              6553
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C47 H82 O5 Si4'
_chemical_formula_sum            'C47 H82 O5 Si4'
_chemical_formula_weight         839.49
_chemical_name_common            'monomer of PIM-C1'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2015-07-15
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_audit_update_record
;
2015-08-13 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                106.876(3)
_cell_angle_beta                 92.299(3)
_cell_angle_gamma                109.501(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8267(6)
_cell_length_b                   13.4665(7)
_cell_length_c                   18.3608(9)
_cell_measurement_temperature    372(2)
_cell_volume                     2607.2(2)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      372(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  BrukerAPEXII
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38723
_diffrn_reflns_theta_full        24.29
_diffrn_reflns_theta_max         24.29
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.8658.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+1.4481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                5853
_reflns_number_total             8237
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6cc02308h2.cif
_cod_data_source_block           ttsbi_0m
_cod_database_code               7119102
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.036) H6A(0.032) H6B(0.032) H7A(0.033) H7B(0.033) H14(0.03)
 H17A(0.05) H17B(0.05) H17C(0.05) H18A(0.048) H18B(0.048) H18C(0.048)
 H19A(0.031) H19B(0.031) H20A(0.03) H20B(0.03) H22A(0.057) H22B(0.057)
 H22C(0.057) H23A(0.057) H23B(0.057) H23C(0.057) H24A(0.06) H24B(0.06)
 H24C(0.06) H25A(0.067) H25B(0.067) H25C(0.067) H27A(0.083) H27B(0.083)
 H27C(0.083) H28A(0.069) H28B(0.069) H28C(0.069) H29A(0.07) H29B(0.07)
 H29C(0.07) H30A(0.062) H30B(0.062) H30C(0.062) H31A(0.058) H31B(0.058)
 H31C(0.058) H33A(0.091) H33B(0.091) H33C(0.091) H34A(0.079) H34B(0.079)
 H34C(0.079) H35A(0.072) H35B(0.072) H35C(0.072) H36A(0.08) H36B(0.08)
 H36C(0.08) H37A(0.118) H37B(0.118) H37C(0.118) H39A(0.103) H39B(0.103)
 H39C(0.103) H40A(0.115) H40B(0.115) H40C(0.115) H41A(0.146) H41B(0.146)
 H41C(0.146) H42A(0.065) H42B(0.065) H42C(0.065) H43A(0.053) H43B(0.053)
 H43C(0.053) H45A(0.094) H45B(0.094) H45C(0.094) H46A(0.083) H46B(0.083)
 H46C(0.083) H47A(0.09) H47B(0.09) H47C(0.09)
 Fixed X: H2(0.7716) H6A(0.4937) H6B(0.6051) H7A(0.5084) H7B(0.6003)
 H14(0.8642) H17A(0.9692) H17B(1.006) H17C(0.8687) H18A(1.062) H18B(1.1267)
 H18C(1.0808) H19A(0.8566) H19B(0.9711) H20A(0.853) H20B(0.973) H22A(1.0193)
 H22B(1.0847) H22C(1.0113) H23A(0.896) H23B(0.9601) H23C(0.8182) H24A(0.4563)
 H24B(0.5334) H24C(0.4581) H25A(0.7032) H25B(0.7569) H25C(0.8157) H27A(0.8208)
 H27B(0.6984) H27C(0.8064) H28A(0.6785) H28B(0.5668) H28C(0.6013) H29A(0.8069)
 H29B(0.8866) H29C(0.8679) H30A(0.3732) H30B(0.2377) H30C(0.3428) H31A(0.2494)
 H31B(0.1729) H31C(0.302) H33A(0.2451) H33B(0.3517) H33C(0.2202) H34A(0.3661)
 H34B(0.2584) H34C(0.2397) H35A(0.0621) H35B(0.0849) H35C(0.0756) H36A(0.3839)
 H36B(0.3195) H36C(0.4615) H37A(0.4623) H37B(0.3206) H37C(0.4021) H39A(0.2087)
 H39B(0.3012) H39C(0.1651) H40A(0.0794) H40B(0.1621) H40C(0.1338) H41A(0.2238)
 H41B(0.3615) H41C(0.3079) H42A(0.5829) H42B(0.7041) H42C(0.6531) H43A(0.9059)
 H43B(0.9447) H43C(0.9527) H45A(0.5727) H45B(0.5827) H45C(0.6223) H46A(0.8087)
 H46B(0.887) H46C(0.758) H47A(0.7908) H47B(0.9073) H47C(0.8296)
 Fixed Y: H2(-0.2261) H6A(0.0515) H6B(0.1339) H7A(0.0058) H7B(-0.025)
 H14(0.4387) H17A(0.4756) H17B(0.4141) H17C(0.392) H18A(0.2846) H18B(0.3526)
 H18C(0.4111) H19A(0.2046) H19B(0.1828) H20A(0.0304) H20B(0.1081) H22A(0.0396)
 H22B(0.0039) H22C(-0.0842) H23A(-0.2038) H23B(-0.1167) H23C(-0.1634) H24A(-
 0.4261) H24B(-0.5028) H24C(-0.4999) H25A(-0.4444) H25B(-0.4531) H25C(-0.3457)
 H27A(-0.3279) H27B(-0.3547) H27C(-0.2423) H28A(-0.1373) H28B(-0.2468) H28C(-
 0.1494) H29A(-0.103) H29B(-0.1741) H29C(-0.0936) H30A(-0.3492) H30B(-0.4031)
 H30C(-0.3953) H31A(-0.0907) H31B(-0.2109) H31C(-0.1471) H33A(-0.0679) H33B(-
 0.0789) H33C(-0.1179) H34A(-0.2672) H34B(-0.3739) H34C(-0.3006) H35A(-0.292)
 H35B(-0.3571) H35C(-0.2399) H36A(0.1733) H36B(0.2592) H36C(0.3002)
 H37A(0.4125) H37B(0.3618) H37C(0.3416) H39A(0.0248) H39B(-0.0177) H39C(-
 0.0602) H40A(0.0665) H40B(0.1853) H40C(0.163) H41A(-0.004) H41B(0.0391)
 H41C(0.1181) H42A(0.5153) H42B(0.6116) H42C(0.604) H43A(0.6092) H43B(0.6092)
 H43C(0.5171) H45A(0.3386) H45B(0.2535) H45C(0.2455) H46A(0.3909) H46B(0.4908)
 H46C(0.4831) H47A(0.2583) H47B(0.3528) H47C(0.2574)
 Fixed Z: H2(0.2831) H6A(0.3463) H6B(0.3241) H7A(0.1246) H7B(0.1695)
 H14(0.2519) H17A(0.3856) H17B(0.4377) H17C(0.4142) H18A(0.2511) H18B(0.3359)
 H18C(0.2851) H19A(0.3863) H19B(0.355) H20A(0.161) H20B(0.2187) H22A(0.3365)
 H22B(0.2663) H22C(0.3036) H23A(0.1767) H23B(0.1363) H23C(0.1289) H24A(0.4398)
 H24B(0.4276) H24C(0.3566) H25A(0.2915) H25B(0.3679) H25C(0.345) H27A(0.5155)
 H27B(0.549) H27C(0.5899) H28A(0.5862) H28B(0.5457) H28C(0.5106) H29A(0.4541)
 H29B(0.4589) H29C(0.5344) H30A(0.2239) H30B(0.2341) H30C(0.2928) H31A(0.2923)
 H31B(0.2373) H31C(0.2215) H33A(0.4365) H33B(0.4833) H33C(0.504) H34A(0.4635)
 H34B(0.4131) H34C(0.4919) H35A(0.4226) H35B(0.3422) H35C(0.3559) H36A(0.2569)
 H36B(0.2619) H36C(0.277) H37A(0.156) H37B(0.1346) H37C(0.0708) H39A(0.1641)
 H39B(0.1178) H39C(0.0805) H40A(0.0492) H40B(0.05) H40C(0.1277) H41A(-0.0318)
 H41B(0.0023) H41C(-0.0227) H42A(0.0603) H42B(0.0629) H42C(0.1394) H43A(0.1976)
 H43B(0.1169) H43C(0.1509) H45A(-0.0422) H45B(-0.0018) H45C(-0.0831) H46A(-
 0.098) H46B(-0.0259) H46C(-0.0571) H47A(0.043) H47B(0.0368) H47C(-0.0378)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
C1 C 0.7877(2) -0.0761(2) 0.27353(16) 0.0252(6) Uani 1 1 d . . .
C2 C 0.7356(3) -0.1728(2) 0.29225(16) 0.0302(7) Uani 1 1 d . . .
H2 H 0.7716 -0.2261 0.2831 0.036 Uiso 1 1 calc R . .
C3 C 0.6296(3) -0.1893(2) 0.32468(16) 0.0292(7) Uani 1 1 d . . .
C4 C 0.5700(2) -0.1135(2) 0.33166(15) 0.0246(6) Uani 1 1 d . . .
C5 C 0.6226(2) -0.0156(2) 0.31328(15) 0.0238(6) Uani 1 1 d . . .
C6 C 0.5507(3) 0.0570(2) 0.30979(16) 0.0269(7) Uani 1 1 d . . .
H6A H 0.4937 0.0515 0.3463 0.032 Uiso 1 1 calc R . .
H6B H 0.6051 0.1339 0.3241 0.032 Uiso 1 1 calc R . .
C7 C 0.5596(3) 0.0276(2) 0.17342(16) 0.0278(7) Uani 1 1 d . . .
H7A H 0.5084 0.0058 0.1246 0.033 Uiso 1 1 calc R . .
H7B H 0.6003 -0.0250 0.1695 0.033 Uiso 1 1 calc R . .
C8 C 0.6525(2) 0.1420(2) 0.18894(15) 0.0240(6) Uani 1 1 d . . .
C9 C 0.7629(2) 0.1764(2) 0.23697(15) 0.0234(6) Uani 1 1 d . . .
C10 C 0.8175(2) 0.1073(2) 0.26975(15) 0.0239(6) Uani 1 1 d . . .
C11 C 0.7357(2) 0.0046(2) 0.28759(15) 0.0226(6) Uani 1 1 d . . .
C12 C 0.6240(2) 0.2214(2) 0.16480(15) 0.0246(6) Uani 1 1 d . . .
C13 C 0.7066(3) 0.3307(2) 0.18429(16) 0.0262(7) Uani 1 1 d . . .
C14 C 0.8117(2) 0.3649(2) 0.23582(15) 0.0247(6) Uani 1 1 d . . .
H14 H 0.8642 0.4387 0.2519 0.030 Uiso 1 1 calc R . .
C15 C 0.8378(2) 0.2877(2) 0.26318(15) 0.0229(6) Uani 1 1 d . . .
C16 C 0.9408(2) 0.3119(2) 0.32546(15) 0.0246(6) Uani 1 1 d . . .
C17 C 0.9467(3) 0.4073(2) 0.39746(16) 0.0333(7) Uani 1 1 d . . .
H17A H 0.9692 0.4756 0.3856 0.050 Uiso 1 1 calc R . .
H17B H 1.0060 0.4141 0.4377 0.050 Uiso 1 1 calc R . .
H17C H 0.8687 0.3920 0.4142 0.050 Uiso 1 1 calc R . .
C18 C 1.0642(3) 0.3430(2) 0.29669(17) 0.0322(7) Uani 1 1 d . . .
H18A H 1.0620 0.2846 0.2511 0.048 Uiso 1 1 calc R . .
H18B H 1.1267 0.3526 0.3359 0.048 Uiso 1 1 calc R . .
H18C H 1.0808 0.4111 0.2851 0.048 Uiso 1 1 calc R . .
C19 C 0.9006(3) 0.1998(2) 0.34264(15) 0.0261(6) Uani 1 1 d . . .
H19A H 0.8566 0.2046 0.3863 0.031 Uiso 1 1 calc R . .
H19B H 0.9711 0.1828 0.3550 0.031 Uiso 1 1 calc R . .
C20 C 0.8922(3) 0.0542(2) 0.21373(16) 0.0253(6) Uani 1 1 d . . .
H20A H 0.8530 0.0304 0.1610 0.030 Uiso 1 1 calc R . .
H20B H 0.9730 0.1081 0.2187 0.030 Uiso 1 1 calc R . .
C21 C 0.8995(3) -0.0469(2) 0.23480(16) 0.0286(7) Uani 1 1 d . . .
C22 C 1.0145(3) -0.0193(3) 0.29053(19) 0.0378(8) Uani 1 1 d . . .
H22A H 1.0193 0.0396 0.3365 0.057 Uiso 1 1 calc R . .
H22B H 1.0847 0.0039 0.2663 0.057 Uiso 1 1 calc R . .
H22C H 1.0113 -0.0842 0.3036 0.057 Uiso 1 1 calc R . .
C23 C 0.8928(3) -0.1415(2) 0.16247(18) 0.0383(8) Uani 1 1 d . . .
H23A H 0.8960 -0.2038 0.1767 0.057 Uiso 1 1 calc R . .
H23B H 0.9601 -0.1167 0.1363 0.057 Uiso 1 1 calc R . .
H23C H 0.8182 -0.1634 0.1289 0.057 Uiso 1 1 calc R . .
C24 C 0.5054(3) -0.4564(2) 0.40637(19) 0.0399(8) Uani 1 1 d . . .
H24A H 0.4563 -0.4261 0.4398 0.060 Uiso 1 1 calc R . .
H24B H 0.5334 -0.5028 0.4276 0.060 Uiso 1 1 calc R . .
H24C H 0.4581 -0.4999 0.3566 0.060 Uiso 1 1 calc R . .
C25 C 0.7408(3) -0.4037(3) 0.34395(19) 0.0449(9) Uani 1 1 d . . .
H25A H 0.7032 -0.4444 0.2915 0.067 Uiso 1 1 calc R . .
H25B H 0.7569 -0.4531 0.3679 0.067 Uiso 1 1 calc R . .
H25C H 0.8157 -0.3457 0.3450 0.067 Uiso 1 1 calc R . .
C26 C 0.7162(3) -0.2385(2) 0.4890(2) 0.0393(8) Uani 1 1 d . . .
C27 C 0.7654(3) -0.2966(3) 0.5410(2) 0.0551(10) Uani 1 1 d . . .
H27A H 0.8208 -0.3279 0.5155 0.083 Uiso 1 1 calc R . .
H27B H 0.6984 -0.3547 0.5490 0.083 Uiso 1 1 calc R . .
H27C H 0.8064 -0.2423 0.5899 0.083 Uiso 1 1 calc R . .
C28 C 0.6328(3) -0.1883(3) 0.53745(19) 0.0462(9) Uani 1 1 d . . .
H28A H 0.6785 -0.1373 0.5862 0.069 Uiso 1 1 calc R . .
H28B H 0.5668 -0.2468 0.5457 0.069 Uiso 1 1 calc R . .
H28C H 0.6013 -0.1494 0.5106 0.069 Uiso 1 1 calc R . .
C29 C 0.8302(3) -0.1433(3) 0.48358(19) 0.0465(9) Uani 1 1 d . . .
H29A H 0.8069 -0.1030 0.4541 0.070 Uiso 1 1 calc R . .
H29B H 0.8866 -0.1741 0.4589 0.070 Uiso 1 1 calc R . .
H29C H 0.8679 -0.0936 0.5344 0.070 Uiso 1 1 calc R . .
C30 C 0.3185(3) -0.3587(3) 0.26071(18) 0.0416(8) Uani 1 1 d . . .
H30A H 0.3732 -0.3492 0.2239 0.062 Uiso 1 1 calc R . .
H30B H 0.2377 -0.4031 0.2341 0.062 Uiso 1 1 calc R . .
H30C H 0.3428 -0.3953 0.2928 0.062 Uiso 1 1 calc R . .
C31 C 0.2533(3) -0.1599(3) 0.26084(18) 0.0389(8) Uani 1 1 d . . .
H31A H 0.2494 -0.0907 0.2923 0.058 Uiso 1 1 calc R . .
H31B H 0.1729 -0.2109 0.2373 0.058 Uiso 1 1 calc R . .
H31C H 0.3020 -0.1471 0.2215 0.058 Uiso 1 1 calc R . .
C32 C 0.2404(3) -0.2292(2) 0.40610(17) 0.0332(7) Uani 1 1 d . . .
C33 C 0.2668(4) -0.1126(3) 0.4628(2) 0.0608(11) Uani 1 1 d . . .
H33A H 0.2451 -0.0679 0.4365 0.091 Uiso 1 1 calc R . .
H33B H 0.3517 -0.0789 0.4833 0.091 Uiso 1 1 calc R . .
H33C H 0.2202 -0.1179 0.5040 0.091 Uiso 1 1 calc R . .
C34 C 0.2799(3) -0.2993(3) 0.4475(2) 0.0525(10) Uani 1 1 d . . .
H34A H 0.3661 -0.2672 0.4635 0.079 Uiso 1 1 calc R . .
H34B H 0.2584 -0.3739 0.4131 0.079 Uiso 1 1 calc R . .
H34C H 0.2397 -0.3006 0.4919 0.079 Uiso 1 1 calc R . .
C35 C 0.1028(3) -0.2847(3) 0.3792(2) 0.0481(9) Uani 1 1 d . . .
H35A H 0.0621 -0.2920 0.4226 0.072 Uiso 1 1 calc R . .
H35B H 0.0849 -0.3571 0.3422 0.072 Uiso 1 1 calc R . .
H35C H 0.0756 -0.2399 0.3559 0.072 Uiso 1 1 calc R . .
C36 C 0.3890(3) 0.2410(3) 0.24734(19) 0.0532(10) Uani 1 1 d . . .
H36A H 0.3839 0.1733 0.2569 0.080 Uiso 1 1 calc R . .
H36B H 0.3195 0.2592 0.2619 0.080 Uiso 1 1 calc R . .
H36C H 0.4615 0.3002 0.2770 0.080 Uiso 1 1 calc R . .
C37 C 0.3947(3) 0.3499(3) 0.1239(3) 0.0789(15) Uani 1 1 d . . .
H37A H 0.4623 0.4125 0.1560 0.118 Uiso 1 1 calc R . .
H37B H 0.3206 0.3618 0.1346 0.118 Uiso 1 1 calc R . .
H37C H 0.4021 0.3416 0.0708 0.118 Uiso 1 1 calc R . .
C38 C 0.2608(3) 0.0995(3) 0.08114(18) 0.0446(9) Uani 1 1 d . . .
C39 C 0.2312(3) 0.0025(3) 0.1140(3) 0.0685(12) Uani 1 1 d . . .
H39A H 0.2087 0.0248 0.1641 0.103 Uiso 1 1 calc R . .
H39B H 0.3012 -0.0177 0.1178 0.103 Uiso 1 1 calc R . .
H39C H 0.1651 -0.0602 0.0805 0.103 Uiso 1 1 calc R . .
C40 C 0.1485(3) 0.1316(4) 0.0766(3) 0.0765(13) Uani 1 1 d . . .
H40A H 0.0794 0.0665 0.0492 0.115 Uiso 1 1 calc R . .
H40B H 0.1621 0.1853 0.0500 0.115 Uiso 1 1 calc R . .
H40C H 0.1338 0.1630 0.1277 0.115 Uiso 1 1 calc R . .
C41 C 0.2914(4) 0.0594(5) -0.0004(2) 0.0973(18) Uani 1 1 d . . .
H41A H 0.2238 -0.0040 -0.0318 0.146 Uiso 1 1 calc R . .
H41B H 0.3615 0.0391 0.0023 0.146 Uiso 1 1 calc R . .
H41C H 0.3079 0.1181 -0.0227 0.146 Uiso 1 1 calc R . .
C42 C 0.6617(3) 0.5617(3) 0.0893(2) 0.0435(8) Uani 1 1 d . . .
H42A H 0.5829 0.5153 0.0603 0.065 Uiso 1 1 calc R . .
H42B H 0.7041 0.6116 0.0629 0.065 Uiso 1 1 calc R . .
H42C H 0.6531 0.6040 0.1394 0.065 Uiso 1 1 calc R . .
C43 C 0.9072(3) 0.5631(2) 0.14700(18) 0.0356(7) Uani 1 1 d . . .
H43A H 0.9059 0.6092 0.1976 0.053 Uiso 1 1 calc R . .
H43B H 0.9447 0.6092 0.1169 0.053 Uiso 1 1 calc R . .
H43C H 0.9527 0.5171 0.1509 0.053 Uiso 1 1 calc R . .
C44 C 0.7492(3) 0.3737(3) 0.00395(18) 0.0418(8) Uani 1 1 d . . .
C45 C 0.6196(3) 0.2955(3) -0.0344(2) 0.0630(11) Uani 1 1 d . . .
H45A H 0.5727 0.3386 -0.0422 0.094 Uiso 1 1 calc R . .
H45B H 0.5827 0.2535 -0.0018 0.094 Uiso 1 1 calc R . .
H45C H 0.6223 0.2455 -0.0831 0.094 Uiso 1 1 calc R . .
C46 C 0.8061(3) 0.4410(3) -0.04932(19) 0.0550(10) Uani 1 1 d . . .
H46A H 0.8087 0.3909 -0.0980 0.083 Uiso 1 1 calc R . .
H46B H 0.8870 0.4908 -0.0259 0.083 Uiso 1 1 calc R . .
H46C H 0.7580 0.4831 -0.0571 0.083 Uiso 1 1 calc R . .
C47 C 0.8266(4) 0.3039(3) 0.0123(2) 0.0601(11) Uani 1 1 d . . .
H47A H 0.7908 0.2583 0.0430 0.090 Uiso 1 1 calc R . .
H47B H 0.9073 0.3528 0.0368 0.090 Uiso 1 1 calc R . .
H47C H 0.8296 0.2574 -0.0378 0.090 Uiso 1 1 calc R . .
O1 O 0.57728(18) -0.28135(16) 0.34741(12) 0.0349(5) Uani 1 1 d . . .
O2 O 0.46246(17) -0.13323(15) 0.36130(10) 0.0274(5) Uani 1 1 d . . .
O3 O 0.48540(16) 0.02389(15) 0.23358(11) 0.0293(5) Uani 1 1 d . . .
O4 O 0.51402(16) 0.19023(15) 0.11906(11) 0.0289(5) Uani 1 1 d . . .
O5 O 0.67640(17) 0.40509(15) 0.15640(10) 0.0272(5) Uani 1 1 d . . .
Si1 Si 0.63772(8) -0.34135(7) 0.39689(5) 0.0318(2) Uani 1 1 d . . .
Si2 Si 0.32216(7) -0.21997(7) 0.32154(5) 0.0282(2) Uani 1 1 d . . .
Si3 Si 0.39291(8) 0.22219(7) 0.14371(5) 0.0338(2) Uani 1 1 d . . .
Si4 Si 0.74915(8) 0.47327(7) 0.09966(5) 0.0298(2) Uani 1 1 d . . .
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
C2 C1 C21 126.7(2) . .
C11 C1 C2 120.8(3) . .
C11 C1 C21 112.5(2) . .
C1 C2 H2 120.2 . .
C3 C2 C1 119.7(3) . .
C3 C2 H2 120.2 . .
C2 C3 C4 119.6(2) . .
O1 C3 C2 122.0(2) . .
O1 C3 C4 118.4(2) . .
C3 C4 C5 120.6(2) . .
O2 C4 C3 119.0(2) . .
O2 C4 C5 120.3(2) . .
C4 C5 C6 120.2(2) . .
C11 C5 C4 118.6(2) . .
C11 C5 C6 120.6(2) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.0 . .
O3 C6 C5 110.9(2) . .
O3 C6 H6A 109.5 . .
O3 C6 H6B 109.5 . .
H7A C7 H7B 108.0 . .
C8 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
O3 C7 H7A 109.4 . .
O3 C7 H7B 109.4 . .
O3 C7 C8 111.3(2) . .
C9 C8 C7 120.6(2) . .
C12 C8 C7 120.5(2) . .
C12 C8 C9 118.3(2) . .
C8 C9 C10 129.1(2) . .
C15 C9 C8 120.3(2) . .
C15 C9 C10 110.6(2) . .
C9 C10 C11 120.8(2) . .
C9 C10 C19 99.7(2) . .
C9 C10 C20 112.2(2) . .
C11 C10 C19 112.7(2) . .
C11 C10 C20 100.2(2) . .
C20 C10 C19 111.6(2) . .
C1 C11 C5 120.1(2) . .
C1 C11 C10 110.3(2) . .
C5 C11 C10 129.6(2) . .
C13 C12 C8 120.8(2) . .
O4 C12 C8 119.4(2) . .
O4 C12 C13 119.8(2) . .
C14 C13 C12 119.8(2) . .
O5 C13 C12 118.7(2) . .
O5 C13 C14 121.2(2) . .
C13 C14 H14 120.3 . .
C13 C14 C15 119.4(3) . .
C15 C14 H14 120.3 . .
C9 C15 C14 120.8(2) . .
C9 C15 C16 112.5(2) . .
C14 C15 C16 126.7(2) . .
C15 C16 C17 111.8(2) . .
C15 C16 C18 111.4(2) . .
C15 C16 C19 100.6(2) . .
C17 C16 C18 108.1(2) . .
C17 C16 C19 110.4(2) . .
C18 C16 C19 114.4(2) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C10 C19 H19A 110.1 . .
C10 C19 H19B 110.1 . .
C16 C19 C10 108.0(2) . .
C16 C19 H19A 110.1 . .
C16 C19 H19B 110.1 . .
H19A C19 H19B 108.4 . .
C10 C20 H20A 110.1 . .
C10 C20 H20B 110.1 . .
H20A C20 H20B 108.4 . .
C21 C20 C10 107.9(2) . .
C21 C20 H20A 110.1 . .
C21 C20 H20B 110.1 . .
C1 C21 C20 101.1(2) . .
C1 C21 C22 110.5(2) . .
C1 C21 C23 112.0(2) . .
C22 C21 C20 113.6(2) . .
C23 C21 C20 110.8(2) . .
C23 C21 C22 108.7(2) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
Si1 C24 H24A 109.5 . .
Si1 C24 H24B 109.5 . .
Si1 C24 H24C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
Si1 C25 H25A 109.5 . .
Si1 C25 H25B 109.5 . .
Si1 C25 H25C 109.5 . .
C27 C26 Si1 109.5(2) . .
C28 C26 C27 104.3(3) . .
C28 C26 C29 109.4(3) . .
C28 C26 Si1 113.5(2) . .
C29 C26 C27 104.9(3) . .
C29 C26 Si1 114.4(2) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Si2 C30 H30A 109.5 . .
Si2 C30 H30B 109.5 . .
Si2 C30 H30C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Si2 C31 H31A 109.5 . .
Si2 C31 H31B 109.5 . .
Si2 C31 H31C 109.5 . .
C33 C32 C34 109.4(3) . .
C33 C32 C35 108.4(3) . .
C33 C32 Si2 110.1(2) . .
C34 C32 Si2 110.6(2) . .
C35 C32 C34 108.2(3) . .
C35 C32 Si2 110.1(2) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Si3 C36 H36A 109.5 . .
Si3 C36 H36B 109.5 . .
Si3 C36 H36C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
Si3 C37 H37A 109.5 . .
Si3 C37 H37B 109.5 . .
Si3 C37 H37C 109.5 . .
C39 C38 C41 108.0(4) . .
C39 C38 Si3 110.6(2) . .
C40 C38 C39 108.6(3) . .
C40 C38 C41 109.4(3) . .
C40 C38 Si3 110.1(3) . .
C41 C38 Si3 110.1(3) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
Si4 C42 H42A 109.5 . .
Si4 C42 H42B 109.5 . .
Si4 C42 H42C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
Si4 C43 H43A 109.5 . .
Si4 C43 H43B 109.5 . .
Si4 C43 H43C 109.5 . .
C45 C44 C46 108.5(3) . .
C45 C44 C47 109.4(3) . .
C45 C44 Si4 111.2(2) . .
C46 C44 Si4 108.8(2) . .
C47 C44 C46 107.7(3) . .
C47 C44 Si4 111.1(2) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C44 C47 H47A 109.5 . .
C44 C47 H47B 109.5 . .
C44 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C3 O1 Si1 131.06(18) . .
C4 O2 Si2 131.15(17) . .
C7 O3 C6 115.2(2) . .
C12 O4 Si3 127.97(17) . .
C13 O5 Si4 127.75(17) . .
C24 Si1 C25 107.74(15) . .
C26 Si1 C24 112.90(14) . .
C26 Si1 C25 111.28(15) . .
O1 Si1 C24 103.95(13) . .
O1 Si1 C25 112.41(13) . .
O1 Si1 C26 108.39(12) . .
C30 Si2 C32 111.92(14) . .
C31 Si2 C30 108.68(15) . .
C31 Si2 C32 110.41(14) . .
O2 Si2 C30 112.14(13) . .
O2 Si2 C31 109.80(12) . .
O2 Si2 C32 103.84(12) . .
C36 Si3 C37 109.8(2) . .
C36 Si3 C38 112.19(16) . .
C37 Si3 C38 109.69(18) . .
O4 Si3 C36 108.95(13) . .
O4 Si3 C37 112.07(14) . .
O4 Si3 C38 104.10(13) . .
C42 Si4 C43 109.70(14) . .
C42 Si4 C44 111.25(15) . .
C43 Si4 C44 110.54(15) . .
O5 Si4 C42 104.05(13) . .
O5 Si4 C43 110.32(12) . .
O5 Si4 C44 110.80(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.390(4) .
C1 C11 1.387(4) .
C1 C21 1.516(4) .
C2 H2 0.9300 .
C2 C3 1.388(4) .
C3 C4 1.403(4) .
C3 O1 1.379(3) .
C4 C5 1.403(4) .
C4 O2 1.378(3) .
C5 C6 1.507(4) .
C5 C11 1.402(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 O3 1.440(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.501(4) .
C7 O3 1.440(3) .
C8 C9 1.402(4) .
C8 C12 1.399(4) .
C9 C10 1.530(3) .
C9 C15 1.387(4) .
C10 C11 1.533(4) .
C10 C19 1.555(4) .
C10 C20 1.554(4) .
C12 C13 1.398(4) .
C12 O4 1.384(3) .
C13 C14 1.386(4) .
C13 O5 1.385(3) .
C14 H14 0.9300 .
C14 C15 1.390(4) .
C15 C16 1.518(4) .
C16 C17 1.533(4) .
C16 C18 1.538(4) .
C16 C19 1.554(4) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.546(4) .
C21 C22 1.538(4) .
C21 C23 1.528(4) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C24 Si1 1.855(3) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C25 Si1 1.855(3) .
C26 C27 1.599(4) .
C26 C28 1.545(4) .
C26 C29 1.550(4) .
C26 Si1 1.816(4) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C30 Si2 1.863(3) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C31 Si2 1.857(3) .
C32 C33 1.531(4) .
C32 C34 1.539(4) .
C32 C35 1.536(4) .
C32 Si2 1.874(3) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C36 Si3 1.850(3) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C37 Si3 1.852(4) .
C38 C39 1.537(5) .
C38 C40 1.534(5) .
C38 C41 1.539(5) .
C38 Si3 1.876(3) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C42 Si4 1.861(3) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C43 Si4 1.861(3) .
C44 C45 1.536(5) .
C44 C46 1.547(4) .
C44 C47 1.546(5) .
C44 Si4 1.876(3) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
O1 Si1 1.6579(19) .
O2 Si2 1.663(2) .
O4 Si3 1.671(2) .
O5 Si4 1.6638(19) .
