#------------------------------------------------------------------------------
#$Date: 2017-11-07 04:25:45 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/08/7120850.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_7120850
loop_
_publ_author_name
'Delmas, Luke C.'
'Horton, Peter N.'
'White, Andrew J. P.'
'Coles, Simon J.'
'Lickiss, Paul D.'
'Davies, Robert P.'
_publ_section_title
;
 Siloxane-based linkers in the construction of hydrogen bonded assemblies
 and porous 3D MOFs
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC06022J
_journal_year                    2017
_chemical_formula_moiety         'C42 H30 O13 Si2, 2(C2 H4 O2)'
_chemical_formula_sum            'C46 H38 O17 Si2'
_chemical_formula_weight         918.94
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-01 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                93.458(3)
_cell_angle_beta                 105.795(4)
_cell_angle_gamma                104.490(3)
_cell_formula_units_Z            4
_cell_length_a                   17.0954(9)
_cell_length_b                   17.1816(4)
_cell_length_c                   17.3736(7)
_cell_measurement_reflns_used    5553
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.3800
_cell_measurement_theta_min      4.0100
_cell_volume                     4708.8(4)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28020
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.883
_diffrn_reflns_theta_min         3.514
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       tablets
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         18029
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0808
_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/[σ²(Fo²)+(0.1224P)²+0.6651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10623
_reflns_number_total             18029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06022j2.cif
_cod_data_source_block           L1-H6
_cod_database_code               7120850
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.20349(16) 0.72902(16) 0.16820(17) 0.0666(6) Uani 1 1 d . . . . .
Si2 Si 0.27226(6) 0.79494(5) 0.24099(6) 0.0546(2) Uani 1 1 d . . . . .
Si3 Si 0.12383(6) 0.66735(5) 0.10149(6) 0.0543(2) Uani 1 1 d . . . . .
C4 C 0.3793(2) 0.7855(2) 0.2432(2) 0.0562(7) Uani 1 1 d . . . . .
C5 C 0.3931(2) 0.7089(2) 0.2399(3) 0.0717(10) Uani 1 1 d . . . . .
H5A H 0.3487 0.6624 0.2389 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4710(3) 0.7001(3) 0.2381(3) 0.0771(11) Uani 1 1 d . . . . .
H6A H 0.4800 0.6477 0.2368 0.093 Uiso 1 1 calc R U . . .
C7 C 0.5355(3) 0.7668(3) 0.2382(3) 0.0757(10) Uani 1 1 d . . . . .
C8 C 0.5240(3) 0.8414(3) 0.2443(3) 0.0841(12) Uani 1 1 d . . . . .
H8A H 0.5695 0.8877 0.2476 0.101 Uiso 1 1 calc R U . . .
C9 C 0.4449(3) 0.8514(2) 0.2460(3) 0.0739(10) Uani 1 1 d . . . . .
H9A H 0.4372 0.9043 0.2491 0.089 Uiso 1 1 calc R U . . .
C10 C 0.6172(3) 0.7540(3) 0.2312(4) 0.0873(13) Uani 1 1 d . . . . .
O11 O 0.6254(2) 0.6856(3) 0.2270(3) 0.1121(14) Uani 1 1 d . . . . .
O12 O 0.6735(3) 0.8174(3) 0.2274(4) 0.1293(18) Uani 1 1 d . . . . .
C14 C 0.2620(2) 0.8976(2) 0.2216(2) 0.0614(8) Uani 1 1 d . . . . .
C15 C 0.2408(4) 0.9175(3) 0.1446(3) 0.0855(13) Uani 1 1 d . . . . .
H15A H 0.2330 0.8785 0.1001 0.103 Uiso 1 1 calc R U . . .
C16 C 0.2305(4) 0.9935(3) 0.1308(3) 0.0981(16) Uani 1 1 d . . . . .
H16A H 0.2154 1.0059 0.0771 0.118 Uiso 1 1 calc R U . . .
C17 C 0.2420(3) 1.0509(3) 0.1941(3) 0.0809(11) Uani 1 1 d . . . . .
C18 C 0.2647(3) 1.0332(3) 0.2716(3) 0.0832(12) Uani 1 1 d . . . . .
H18A H 0.2736 1.0731 0.3157 0.100 Uiso 1 1 calc R U . . .
C19 C 0.2747(3) 0.9577(2) 0.2856(3) 0.0764(10) Uani 1 1 d . . . . .
H19A H 0.2904 0.9462 0.3396 0.092 Uiso 1 1 calc R U . . .
C20 C 0.2271(4) 1.1316(3) 0.1788(3) 0.0895(13) Uani 1 1 d . . . . .
O21 O 0.2044(4) 1.1449(2) 0.1067(3) 0.1275(17) Uani 1 1 d . . . . .
O22 O 0.2381(3) 1.1821(2) 0.2400(3) 0.1082(12) Uani 1 1 d . . . . .
C24 C 0.2494(2) 0.7742(2) 0.3379(2) 0.0588(8) Uani 1 1 d . . . . .
C25 C 0.3109(3) 0.7723(3) 0.4068(2) 0.0696(9) Uani 1 1 d . . . . .
H25A H 0.3666 0.7766 0.4043 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2943(3) 0.7644(3) 0.4803(3) 0.0799(11) Uani 1 1 d . . . . .
H26A H 0.3382 0.7640 0.5275 0.096 Uiso 1 1 calc R U . . .
C27 C 0.2122(3) 0.7569(3) 0.4840(3) 0.0722(10) Uani 1 1 d . . . . .
C28 C 0.1495(3) 0.7576(3) 0.4154(3) 0.0832(12) Uani 1 1 d . . . . .
H28A H 0.0936 0.7522 0.4178 0.100 Uiso 1 1 calc R U . . .
C29 C 0.1673(3) 0.7662(3) 0.3428(3) 0.0788(11) Uani 1 1 d . . . . .
H29A H 0.1233 0.7666 0.2958 0.095 Uiso 1 1 calc R U . . .
C30 C 0.1941(3) 0.7504(3) 0.5634(3) 0.0866(13) Uani 1 1 d . . . . .
O31 O 0.2543(3) 0.7482(4) 0.6227(3) 0.1272(16) Uani 1 1 d . . . . .
O32 O 0.1211(3) 0.7480(3) 0.5661(2) 0.0991(11) Uani 1 1 d . . . . .
C34 C 0.0244(2) 0.6781(2) 0.1202(2) 0.0560(7) Uani 1 1 d . . . . .
C35 C -0.0005(3) 0.7484(2) 0.1055(3) 0.0714(10) Uani 1 1 d . . . . .
H35A H 0.0308 0.7884 0.0816 0.086 Uiso 1 1 calc R U . . .
C36 C -0.0702(3) 0.7606(3) 0.1251(3) 0.0813(12) Uani 1 1 d . . . . .
H36A H -0.0866 0.8088 0.1147 0.098 Uiso 1 1 calc R U . . .
C37 C -0.1158(3) 0.7025(3) 0.1601(3) 0.0808(12) Uani 1 1 d . . . . .
C38 C -0.0933(3) 0.6328(3) 0.1741(3) 0.0827(13) Uani 1 1 d . . . . .
H38A H -0.1255 0.5928 0.1973 0.099 Uiso 1 1 calc R U . . .
C39 C -0.0239(3) 0.6197(3) 0.1547(3) 0.0719(10) Uani 1 1 d . . . . .
H39A H -0.0087 0.5709 0.1648 0.086 Uiso 1 1 calc R U . . .
C40 C -0.1896(3) 0.7173(3) 0.1835(4) 0.0986(16) Uani 1 1 d . . . . .
O41 O -0.1976(3) 0.7872(3) 0.1869(4) 0.142(2) Uani 1 1 d . . . . .
O42 O -0.2416(2) 0.6556(2) 0.1950(3) 0.1105(13) Uani 1 1 d . . . . .
C44 C 0.1355(2) 0.5628(2) 0.1131(2) 0.0578(7) Uani 1 1 d . . . . .
C45 C 0.1486(2) 0.5369(2) 0.1889(2) 0.0641(8) Uani 1 1 d . . . . .
H45A H 0.1501 0.5720 0.2340 0.077 Uiso 1 1 calc R U . . .
C46 C 0.1595(2) 0.4605(2) 0.1994(2) 0.0648(8) Uani 1 1 d . . . . .
H46A H 0.1676 0.4431 0.2512 0.078 Uiso 1 1 calc R U . . .
C47 C 0.1586(2) 0.4089(2) 0.1331(2) 0.0658(8) Uani 1 1 d . . . . .
C48 C 0.1466(3) 0.4345(3) 0.0573(3) 0.0779(11) Uani 1 1 d . . . . .
H48A H 0.1470 0.4002 0.0125 0.093 Uiso 1 1 calc R U . . .
C49 C 0.1342(3) 0.5106(2) 0.0478(2) 0.0705(9) Uani 1 1 d . . . . .
H49A H 0.1245 0.5274 -0.0043 0.085 Uiso 1 1 calc R U . . .
C50 C 0.1719(3) 0.3274(3) 0.1449(3) 0.0797(11) Uani 1 1 d . . . . .
O51 O 0.1796(3) 0.30629(18) 0.2132(2) 0.0938(10) Uani 1 1 d . . . . .
O52 O 0.1758(3) 0.2856(2) 0.0848(2) 0.1152(15) Uani 1 1 d . . . . .
C54 C 0.1309(2) 0.6948(2) 0.0008(2) 0.0653(9) Uani 1 1 d . . . . .
C55 C 0.0618(3) 0.6864(5) -0.0649(3) 0.122(3) Uani 1 1 d . . . . .
H55A H 0.0069 0.6696 -0.0586 0.146 Uiso 1 1 calc R U . . .
C56 C 0.0695(4) 0.7015(5) -0.1403(4) 0.127(3) Uani 1 1 d . . . . .
H56A H 0.0200 0.6927 -0.1848 0.152 Uiso 1 1 calc R U . . .
C57 C 0.1457(4) 0.7284(4) -0.1512(3) 0.1010(16) Uani 1 1 d . . . . .
C58 C 0.2175(4) 0.7438(5) -0.0843(4) 0.121(2) Uani 1 1 d . . . . .
H58A H 0.2720 0.7669 -0.0898 0.145 Uiso 1 1 calc R U . . .
C59 C 0.2091(3) 0.7252(4) -0.0100(3) 0.0981(16) Uani 1 1 d . . . . .
H59A H 0.2585 0.7336 0.0346 0.118 Uiso 1 1 calc R U . . .
C60 C 0.1565(4) 0.7415(5) -0.2324(4) 0.1124(19) Uani 1 1 d . . . . .
O61 O 0.0934(3) 0.7403(4) -0.2892(3) 0.138(2) Uani 1 1 d . . . . .
O62 O 0.2327(4) 0.7550(5) -0.2366(3) 0.181(3) Uani 1 1 d . . . . .
O71 O 0.0000 0.0000 0.5000 0.1059(16) Uani 1 2 d S . P A .
Si72 Si 0.08773(9) 0.04788(9) 0.48475(10) 0.0892(4) Uani 1 1 d D . . . .
C74 C 0.1167(3) 0.1593(2) 0.5276(3) 0.0839(15) Uani 0.888(9) 1 d DG U P A 1
C75 C 0.0556(2) 0.1975(3) 0.5341(4) 0.0969(18) Uani 0.888(9) 1 d DG U P A 1
H75A H -0.0026 0.1682 0.5157 0.116 Uiso 0.888(9) 1 calc R U P A 1
C76 C 0.0797(3) 0.2786(3) 0.5675(4) 0.1012(19) Uani 0.888(9) 1 d DG U P A 1
H76A H 0.0379 0.3047 0.5719 0.121 Uiso 0.888(9) 1 calc R U P A 1
C77 C 0.1648(3) 0.32145(18) 0.5944(3) 0.0910(15) Uani 0.888(9) 1 d DG U P A 1
C78 C 0.2259(2) 0.2833(2) 0.5879(3) 0.0904(16) Uani 0.888(9) 1 d DG U P A 1
H78A H 0.2841 0.3126 0.6063 0.108 Uiso 0.888(9) 1 calc R U P A 1
C79 C 0.2018(3) 0.2022(2) 0.5545(3) 0.0878(15) Uani 0.888(9) 1 d DG U P A 1
H79A H 0.2436 0.1761 0.5500 0.105 Uiso 0.888(9) 1 calc R U P A 1
C80 C 0.1898(5) 0.4132(5) 0.6324(5) 0.1032(18) Uani 0.888(9) 1 d D U P A 1
O81 O 0.1316(5) 0.4402(3) 0.6391(4) 0.1280(18) Uani 0.888(9) 1 d D U P A 1
O82 O 0.2638(4) 0.4483(3) 0.6448(3) 0.1208(18) Uani 0.888(9) 1 d D U P A 1
C74' C 0.128(3) 0.1567(15) 0.538(3) 0.093(6) Uiso 0.112(9) 1 d DG U P A 2
C75' C 0.057(3) 0.186(2) 0.516(3) 0.092(6) Uiso 0.112(9) 1 d DG U P A 2
H75B H 0.0043 0.1510 0.4849 0.110 Uiso 0.112(9) 1 calc R U P A 2
C76' C 0.065(2) 0.267(3) 0.540(3) 0.094(6) Uiso 0.112(9) 1 d DG U P A 2
H76B H 0.0165 0.2870 0.5253 0.112 Uiso 0.112(9) 1 calc R U P A 2
C77' C 0.142(2) 0.3183(16) 0.586(3) 0.100(5) Uiso 0.112(9) 1 d DG U P A 2
C78' C 0.213(2) 0.2889(16) 0.608(3) 0.092(6) Uiso 0.112(9) 1 d DG U P A 2
H78B H 0.2662 0.3241 0.6390 0.111 Uiso 0.112(9) 1 calc R U P A 2
C79' C 0.206(3) 0.2081(18) 0.584(3) 0.093(6) Uiso 0.112(9) 1 d DG U P A 2
H79B H 0.2540 0.1881 0.5986 0.112 Uiso 0.112(9) 1 calc R U P A 2
C80' C 0.141(3) 0.4004(18) 0.631(2) 0.117(5) Uiso 0.112(9) 1 d D U P A 2
O81' O 0.073(3) 0.408(3) 0.636(3) 0.138(9) Uiso 0.112(9) 1 d D U P A 2
O82' O 0.208(3) 0.451(2) 0.657(3) 0.118(6) Uiso 0.112(9) 1 d D U P A 2
C84 C 0.1722(4) 0.0033(3) 0.5394(4) 0.0967(14) Uani 1 1 d . . . . .
C85 C 0.1710(6) -0.0151(5) 0.6157(5) 0.134(2) Uani 1 1 d . . . . .
H85A H 0.1258 -0.0092 0.6353 0.161 Uiso 1 1 calc R U . . .
C86 C 0.2347(7) -0.0416(6) 0.6630(6) 0.161(3) Uani 1 1 d . . . . .
H86A H 0.2325 -0.0559 0.7145 0.194 Uiso 1 1 calc R U . . .
C87 C 0.3030(5) -0.0479(4) 0.6355(6) 0.131(3) Uani 1 1 d . . . . .
C88 C 0.3033(5) -0.0309(4) 0.5594(6) 0.128(2) Uani 1 1 d . . . . .
H88A H 0.3475 -0.0377 0.5387 0.154 Uiso 1 1 calc R U . . .
C89 C 0.2395(4) -0.0045(4) 0.5141(5) 0.115(2) Uani 1 1 d . . . . .
H89A H 0.2416 0.0092 0.4624 0.138 Uiso 1 1 calc R U . . .
C90 C 0.3726(9) -0.0740(7) 0.6915(8) 0.170(4) Uani 1 1 d . . . . .
O91 O 0.3728(7) -0.0829(6) 0.7648(6) 0.237(5) Uani 1 1 d . . . . .
O92 O 0.4262(5) -0.0823(6) 0.6700(7) 0.199(4) Uani 1 1 d . . . . .
C94 C 0.0726(3) 0.0391(3) 0.3730(4) 0.0916(14) Uani 1 1 d . . . . .
C95 C 0.0577(5) 0.1031(4) 0.3307(4) 0.1130(19) Uani 1 1 d . . . . .
H95A H 0.0600 0.1530 0.3594 0.136 Uiso 1 1 calc R U . . .
C96 C 0.0392(5) 0.0945(4) 0.2465(4) 0.121(2) Uani 1 1 d . . . . .
H96A H 0.0304 0.1389 0.2186 0.145 Uiso 1 1 calc R U . . .
C97 C 0.0338(4) 0.0211(3) 0.2032(4) 0.0980(15) Uani 1 1 d . . . . .
C98 C 0.0488(4) -0.0416(3) 0.2452(4) 0.1000(15) Uani 1 1 d . . . . .
H98A H 0.0469 -0.0913 0.2167 0.120 Uiso 1 1 calc R U . . .
C99 C 0.0666(4) -0.0334(3) 0.3289(4) 0.0980(15) Uani 1 1 d . . . . .
H99A H 0.0748 -0.0783 0.3563 0.118 Uiso 1 1 calc R U . . .
C100 C 0.0147(4) 0.0102(3) 0.1135(4) 0.1001(16) Uani 1 1 d . . . . .
O101 O 0.0053(4) 0.0751(3) 0.0801(3) 0.1353(18) Uani 1 1 d . . . . .
O102 O 0.0124(3) -0.0530(3) 0.0767(3) 0.1148(13) Uani 1 1 d . . . . .
O111 O 0.5000 0.5000 0.5000 0.0640(8) Uani 1 2 d S . P B .
Si12 Si 0.42525(6) 0.43700(5) 0.42943(5) 0.0525(2) Uani 1 1 d D . . . .
C114 C 0.4425(2) 0.4587(2) 0.3306(2) 0.0566(7) Uani 1 1 d . . . . .
C115 C 0.5238(3) 0.4817(3) 0.3228(3) 0.0744(10) Uani 1 1 d . . . . .
H11A H 0.5712 0.4903 0.3694 0.089 Uiso 1 1 calc R U . . .
C116 C 0.5369(3) 0.4921(3) 0.2487(3) 0.0821(11) Uani 1 1 d . . . . .
H11B H 0.5927 0.5076 0.2443 0.098 Uiso 1 1 calc R U . . .
C117 C 0.4688(3) 0.4799(3) 0.1818(3) 0.0826(12) Uani 1 1 d . . . . .
C118 C 0.3886(3) 0.4613(5) 0.1888(3) 0.107(2) Uani 1 1 d . . . . .
H11C H 0.3415 0.4549 0.1424 0.128 Uiso 1 1 calc R U . . .
C119 C 0.3762(3) 0.4517(4) 0.2632(3) 0.0854(13) Uani 1 1 d . . . . .
H11D H 0.3203 0.4400 0.2676 0.102 Uiso 1 1 calc R U . . .
C120 C 0.4831(4) 0.4891(5) 0.1020(3) 0.1066(18) Uani 1 1 d . . . . .
O121 O 0.5571(3) 0.5112(4) 0.0979(2) 0.1337(18) Uani 1 1 d . . . . .
O122 O 0.4197(3) 0.4737(5) 0.0412(3) 0.186(3) Uani 1 1 d . . . . .
C124 C 0.4316(2) 0.33197(19) 0.4457(2) 0.0559(7) Uani 1 1 d . . . . .
C125 C 0.4274(4) 0.2759(3) 0.3821(3) 0.0847(13) Uani 1 1 d . . . . .
H12A H 0.4181 0.2907 0.3292 0.102 Uiso 1 1 calc R U . . .
C126 C 0.4363(4) 0.1992(3) 0.3942(3) 0.0918(15) Uani 1 1 d . . . . .
H12B H 0.4313 0.1614 0.3497 0.110 Uiso 1 1 calc R U . . .
C127 C 0.4526(3) 0.1778(2) 0.4719(2) 0.0665(9) Uani 1 1 d . . . . .
C128 C 0.4570(3) 0.2321(2) 0.5361(2) 0.0691(9) Uani 1 1 d . . . . .
H12C H 0.4671 0.2173 0.5890 0.083 Uiso 1 1 calc R U . . .
C129 C 0.4465(3) 0.3087(2) 0.5228(2) 0.0674(9) Uani 1 1 d . . . . .
H12D H 0.4496 0.3458 0.5672 0.081 Uiso 1 1 calc R U . . .
C130 C 0.4689(3) 0.0965(2) 0.4863(3) 0.0693(9) Uani 1 1 d . . . . .
O131 O 0.4513(3) 0.0460(2) 0.4254(2) 0.1217(16) Uani 1 1 d . . . . .
O132 O 0.4999(3) 0.08549(17) 0.5553(2) 0.0929(10) Uani 1 1 d . . . . .
C134 C 0.3229(2) 0.4522(3) 0.4354(3) 0.0515(11) Uani 0.730(6) 1 d DG U P B 1
C135 C 0.2509(3) 0.3869(2) 0.4176(3) 0.0602(14) Uani 0.730(6) 1 d DG U P B 1
H13A H 0.2531 0.3341 0.4005 0.072 Uiso 0.730(6) 1 calc R U P B 1
C136 C 0.1756(2) 0.3987(2) 0.4250(3) 0.0684(14) Uani 0.730(6) 1 d DG U P B 1
H13B H 0.1263 0.3541 0.4129 0.082 Uiso 0.730(6) 1 calc R U P B 1
C137 C 0.1723(2) 0.4759(2) 0.4502(3) 0.0706(13) Uani 0.730(6) 1 d DG U P B 1
C138 C 0.2444(3) 0.54125(19) 0.4679(4) 0.0807(16) Uani 0.730(6) 1 d DG U P B 1
H13C H 0.2422 0.5940 0.4851 0.097 Uiso 0.730(6) 1 calc R U P B 1
C139 C 0.3197(2) 0.5294(2) 0.4605(3) 0.0762(16) Uani 0.730(6) 1 d DG U P B 1
H13D H 0.3689 0.5741 0.4726 0.091 Uiso 0.730(6) 1 calc R U P B 1
C140 C 0.0942(4) 0.4887(4) 0.4668(5) 0.0852(17) Uani 0.730(6) 1 d D U P B 1
O141 O 0.0303(3) 0.4290(3) 0.4519(4) 0.0984(16) Uani 0.730(6) 1 d D U P B 1
O142 O 0.0970(3) 0.5588(3) 0.4949(4) 0.1038(17) Uani 0.730(6) 1 d D U P B 1
C34' C 0.3102(7) 0.4444(10) 0.4209(12) 0.073(5) Uiso 0.270(6) 1 d DG U P B 2
C35' C 0.2407(10) 0.3771(7) 0.4074(14) 0.078(4) Uiso 0.270(6) 1 d DG U P B 2
H35B H 0.2474 0.3240 0.4021 0.094 Uiso 0.270(6) 1 calc R U P B 2
C36' C 0.1613(8) 0.3875(6) 0.4017(11) 0.075(4) Uiso 0.270(6) 1 d DG U P B 2
H36B H 0.1138 0.3415 0.3925 0.090 Uiso 0.270(6) 1 calc R U P B 2
C37' C 0.1514(5) 0.4652(7) 0.4095(9) 0.085(4) Uiso 0.270(6) 1 d DG U P B 2
C38' C 0.2209(7) 0.5325(6) 0.4229(8) 0.072(3) Uiso 0.270(6) 1 d DG U P B 2
H38B H 0.2142 0.5856 0.4282 0.086 Uiso 0.270(6) 1 calc R U P B 2
C39' C 0.3003(5) 0.5221(8) 0.4286(8) 0.055(3) Uiso 0.270(6) 1 d DG U P B 2
H39B H 0.3478 0.5681 0.4378 0.067 Uiso 0.270(6) 1 calc R U P B 2
C40' C 0.0609(10) 0.4751(10) 0.4009(11) 0.095(4) Uiso 0.270(6) 1 d D U P B 2
O41' O 0.0094(13) 0.4099(12) 0.4005(15) 0.147(6) Uiso 0.270(6) 1 d D U P B 2
O42' O 0.0543(12) 0.5380(10) 0.4063(12) 0.128(5) Uiso 0.270(6) 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
Si3 O1 Si2 170.76(18) . .
O1 Si2 C14 108.51(16) . .
O1 Si2 C24 109.16(16) . .
C14 Si2 C24 108.73(15) . .
O1 Si2 C4 107.59(15) . .
C14 Si2 C4 111.49(16) . .
C24 Si2 C4 111.30(16) . .
O1 Si3 C54 106.78(17) . .
O1 Si3 C34 108.89(15) . .
C54 Si3 C34 111.99(15) . .
O1 Si3 C44 106.65(15) . .
C54 Si3 C44 110.95(17) . .
C34 Si3 C44 111.30(15) . .
C9 C4 C5 118.3(3) . .
C9 C4 Si2 122.1(3) . .
C5 C4 Si2 119.5(3) . .
C6 C5 C4 120.5(4) . .
C7 C6 C5 120.4(4) . .
C8 C7 C6 119.6(4) . .
C8 C7 C10 121.8(4) . .
C6 C7 C10 118.6(4) . .
C7 C8 C9 120.6(4) . .
C4 C9 C8 120.4(4) . .
O11 C10 O12 124.1(4) . .
O11 C10 C7 119.7(4) . .
O12 C10 C7 116.2(4) . .
C15 C14 C19 117.4(3) . .
C15 C14 Si2 121.8(3) . .
C19 C14 Si2 120.8(3) . .
C14 C15 C16 121.2(4) . .
C17 C16 C15 120.4(5) . .
C16 C17 C18 119.6(4) . .
C16 C17 C20 120.3(4) . .
C18 C17 C20 120.1(4) . .
C17 C18 C19 120.2(4) . .
C18 C19 C14 121.1(4) . .
O21 C20 O22 124.4(4) . .
O21 C20 C17 118.2(5) . .
O22 C20 C17 117.3(5) . .
C25 C24 C29 117.9(3) . .
C25 C24 Si2 122.8(3) . .
C29 C24 Si2 119.1(3) . .
C24 C25 C26 122.0(4) . .
C25 C26 C27 119.1(4) . .
C28 C27 C26 119.8(4) . .
C28 C27 C30 120.7(4) . .
C26 C27 C30 119.4(4) . .
C27 C28 C29 120.4(4) . .
C28 C29 C24 120.8(4) . .
O31 C30 O32 124.8(4) . .
O31 C30 C27 116.8(4) . .
O32 C30 C27 118.4(4) . .
C35 C34 C39 118.0(3) . .
C35 C34 Si3 119.8(2) . .
C39 C34 Si3 122.0(3) . .
C36 C35 C34 120.9(3) . .
C37 C36 C35 119.8(4) . .
C38 C37 C36 120.3(4) . .
C38 C37 C40 120.2(4) . .
C36 C37 C40 119.5(4) . .
C37 C38 C39 120.5(4) . .
C38 C39 C34 120.5(4) . .
O41 C40 O42 124.8(4) . .
O41 C40 C37 118.7(5) . .
O42 C40 C37 116.4(4) . .
C49 C44 C45 118.7(3) . .
C49 C44 Si3 121.5(3) . .
C45 C44 Si3 119.8(3) . .
C46 C45 C44 120.9(4) . .
C45 C46 C47 119.6(3) . .
C48 C47 C46 120.0(3) . .
C48 C47 C50 120.5(4) . .
C46 C47 C50 119.5(4) . .
C49 C48 C47 119.5(4) . .
C48 C49 C44 121.3(4) . .
O51 C50 O52 124.9(4) . .
O51 C50 C47 118.1(4) . .
O52 C50 C47 117.1(4) . .
C55 C54 C59 116.7(4) . .
C55 C54 Si3 123.8(3) . .
C59 C54 Si3 119.5(3) . .
C54 C55 C56 122.2(5) . .
C57 C56 C55 120.9(5) . .
C56 C57 C58 118.6(5) . .
C56 C57 C60 122.3(6) . .
C58 C57 C60 119.1(5) . .
C59 C58 C57 119.9(5) . .
C54 C59 C58 121.5(5) . .
O61 C60 O62 125.4(5) . .
O61 C60 C57 118.9(5) . .
O62 C60 C57 115.7(6) . .
Si72 O71 Si72 180.0 . 2_556
O71 Si72 C84 108.03(18) . .
O71 Si72 C94 108.78(18) . .
C84 Si72 C94 112.6(3) . .
O71 Si72 C74 109.46(18) . .
C84 Si72 C74 108.7(3) . .
C94 Si72 C74 109.2(3) . .
O71 Si72 C74' 111.7(18) . .
C84 Si72 C74' 101.5(16) . .
C94 Si72 C74' 113.9(18) . .
C75 C74 C79 120.0 . .
C75 C74 Si72 121.9(3) . .
C79 C74 Si72 118.1(3) . .
C76 C75 C74 120.0 . .
C77 C76 C75 120.0 . .
C76 C77 C78 120.0 . .
C76 C77 C80 118.6(4) . .
C78 C77 C80 121.4(4) . .
C79 C78 C77 120.0 . .
C78 C79 C74 120.0 . .
O82 C80 O81 129.3(8) . .
O82 C80 C77 113.9(6) . .
O81 C80 C77 116.4(7) . .
C75' C74' C79' 120.0 . .
C75' C74' Si72 104(3) . .
C79' C74' Si72 136(3) . .
C76' C75' C74' 120.0 . .
C75' C76' C77' 120.0 . .
C78' C77' C76' 120.0 . .
C78' C77' C80' 121.1(18) . .
C76' C77' C80' 116.7(18) . .
C77' C78' C79' 120.0 . .
C78' C79' C74' 120.0 . .
O82' C80' O81' 125(3) . .
O82' C80' C77' 116(3) . .
O81' C80' C77' 119(3) . .
C89 C84 C85 117.9(7) . .
C89 C84 Si72 125.5(5) . .
C85 C84 Si72 116.3(5) . .
C86 C85 C84 120.4(8) . .
C85 C86 C87 120.1(9) . .
C88 C87 C86 119.3(8) . .
C88 C87 C90 123.1(10) . .
C86 C87 C90 117.6(11) . .
C89 C88 C87 119.1(8) . .
C88 C89 C84 123.1(7) . .
O92 C90 O91 120.3(15) . .
O92 C90 C87 119.0(14) . .
O91 C90 C87 120.6(14) . .
C99 C94 C95 118.0(6) . .
C99 C94 Si72 121.4(4) . .
C95 C94 Si72 120.2(4) . .
C94 C95 C96 120.6(6) . .
C97 C96 C95 120.5(6) . .
C98 C97 C96 118.5(6) . .
C98 C97 C100 119.7(5) . .
C96 C97 C100 121.7(5) . .
C97 C98 C99 121.1(5) . .
C94 C99 C98 121.2(5) . .
O102 C100 O101 124.2(6) . .
O102 C100 C97 121.2(5) . .
O101 C100 C97 114.5(5) . .
Si12 O111 Si12 180.0 2_666 .
O111 Si12 C134 107.71(17) . .
O111 Si12 C114 108.23(12) . .
C134 Si12 C114 111.2(2) . .
O111 Si12 C124 108.19(12) . .
C134 Si12 C124 111.79(18) . .
C114 Si12 C124 109.63(15) . .
O111 Si12 C34' 115.3(5) . .
C114 Si12 C34' 105.7(6) . .
C124 Si12 C34' 109.7(5) . .
C119 C114 C115 117.6(3) . .
C119 C114 Si12 121.4(3) . .
C115 C114 Si12 121.0(3) . .
C116 C115 C114 121.3(4) . .
C117 C116 C115 119.3(4) . .
C116 C117 C118 120.2(4) . .
C116 C117 C120 119.1(4) . .
C118 C117 C120 120.7(5) . .
C117 C118 C119 120.0(4) . .
C114 C119 C118 121.3(4) . .
O121 C120 O122 122.7(5) . .
O121 C120 C117 119.4(5) . .
O122 C120 C117 117.9(5) . .
C125 C124 C129 117.7(3) . .
C125 C124 Si12 121.1(3) . .
C129 C124 Si12 121.1(3) . .
C126 C125 C124 121.5(4) . .
C125 C126 C127 119.7(4) . .
C128 C127 C126 119.9(3) . .
C128 C127 C130 120.3(3) . .
C126 C127 C130 119.8(4) . .
C127 C128 C129 119.8(4) . .
C128 C129 C124 121.3(3) . .
O132 C130 O131 124.6(4) . .
O132 C130 C127 118.7(4) . .
O131 C130 C127 116.7(4) . .
C135 C134 C139 120.0 . .
C135 C134 Si12 120.6(2) . .
C139 C134 Si12 119.3(2) . .
C136 C135 C134 120.0 . .
C135 C136 C137 120.0 . .
C136 C137 C138 120.0 . .
C136 C137 C140 120.8(3) . .
C138 C137 C140 118.9(3) . .
C139 C138 C137 120.0 . .
C138 C139 C134 120.0 . .
O141 C140 O142 123.9(5) . .
O141 C140 C137 118.2(5) . .
O142 C140 C137 117.9(5) . .
C35' C34' C39' 120.0 . .
C35' C34' Si12 123.5(8) . .
C39' C34' Si12 116.5(8) . .
C34' C35' C36' 120.0 . .
C37' C36' C35' 120.0 . .
C36' C37' C38' 120.0 . .
C36' C37' C40' 118.9(9) . .
C38' C37' C40' 121.1(9) . .
C39' C38' C37' 120.0 . .
C38' C39' C34' 120.0 . .
O42' C40' O41' 129.4(19) . .
O42' C40' C37' 117.7(15) . .
O41' C40' C37' 112.0(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Si3 1.610(3) .
O1 Si2 1.617(3) .
Si2 C14 1.857(3) .
Si2 C24 1.864(3) .
Si2 C4 1.868(3) .
Si3 C54 1.865(4) .
Si3 C34 1.866(3) .
Si3 C44 1.873(3) .
C4 C9 1.367(5) .
C4 C5 1.395(5) .
C5 C6 1.386(5) .
C6 C7 1.376(6) .
C7 C8 1.346(6) .
C7 C10 1.503(5) .
C8 C9 1.413(6) .
C10 O11 1.217(6) .
C10 O12 1.280(6) .
C14 C15 1.375(6) .
C14 C19 1.403(6) .
C15 C16 1.387(6) .
C16 C17 1.370(7) .
C17 C18 1.370(7) .
C17 C20 1.497(6) .
C18 C19 1.377(6) .
C20 O21 1.261(7) .
C20 O22 1.271(7) .
C24 C25 1.370(6) .
C24 C29 1.403(5) .
C25 C26 1.389(6) .
C26 C27 1.397(6) .
C27 C28 1.370(7) .
C27 C30 1.499(6) .
C28 C29 1.383(6) .
C30 O31 1.253(7) .
C30 O32 1.253(6) .
C34 C35 1.393(5) .
C34 C39 1.404(5) .
C35 C36 1.386(5) .
C36 C37 1.384(6) .
C37 C38 1.363(6) .
C37 C40 1.499(6) .
C38 C39 1.383(5) .
C40 O41 1.243(6) .
C40 O42 1.267(6) .
C44 C49 1.394(5) .
C44 C45 1.395(5) .
C45 C46 1.387(5) .
C46 C47 1.405(6) .
C47 C48 1.391(6) .
C47 C50 1.491(5) .
C48 C49 1.389(6) .
C50 O51 1.244(6) .
C50 O52 1.257(6) .
C54 C55 1.372(6) .
C54 C59 1.376(6) .
C55 C56 1.385(7) .
C56 C57 1.338(8) .
C57 C58 1.397(9) .
C57 C60 1.495(7) .
C58 C59 1.385(7) .
C60 O61 1.242(8) .
C60 O62 1.288(8) .
O71 Si72 1.6191(13) .
O71 Si72 1.6191(13) 2_556
Si72 C84 1.862(6) .
Si72 C94 1.879(6) .
Si72 C74 1.902(3) .
Si72 C74' 1.905(17) .
C74 C75 1.3900 .
C74 C79 1.3900 .
C75 C76 1.3900 .
C76 C77 1.3900 .
C77 C78 1.3900 .
C77 C80 1.578(8) .
C78 C79 1.3900 .
C80 O82 1.209(9) .
C80 O81 1.228(9) .
C74' C75' 1.3900 .
C74' C79' 1.3900 .
C75' C76' 1.3900 .
C76' C77' 1.3900 .
C77' C78' 1.3900 .
C77' C80' 1.580(18) .
C78' C79' 1.3900 .
C80' O82' 1.20(2) .
C80' O81' 1.24(2) .
C84 C89 1.371(8) .
C84 C85 1.386(10) .
C85 C86 1.369(11) .
C86 C87 1.402(13) .
C87 C88 1.372(12) .
C87 C90 1.502(15) .
C88 C89 1.355(9) .
C90 O92 1.116(16) .
C90 O91 1.290(15) .
C94 C99 1.389(8) .
C94 C95 1.397(8) .
C95 C96 1.401(10) .
C96 C97 1.399(8) .
C97 C98 1.374(8) .
C97 C100 1.493(9) .
C98 C99 1.392(9) .
C100 O102 1.213(7) .
C100 O101 1.312(7) .
O111 Si12 1.6133(9) 2_666
O111 Si12 1.6133(9) .
Si12 C134 1.861(3) .
Si12 C114 1.862(3) .
Si12 C124 1.868(3) .
Si12 C34' 1.970(9) .
C114 C119 1.366(6) .
C114 C115 1.394(5) .
C115 C116 1.381(6) .
C116 C117 1.365(7) .
C117 C118 1.368(7) .
C117 C120 1.482(6) .
C118 C119 1.379(6) .
C120 O121 1.249(7) .
C120 O122 1.249(7) .
C124 C125 1.396(5) .
C124 C129 1.396(5) .
C125 C126 1.387(6) .
C126 C127 1.394(6) .
C127 C128 1.383(6) .
C127 C130 1.512(5) .
C128 C129 1.396(5) .
C130 O132 1.219(5) .
C130 O131 1.244(5) .
C134 C135 1.3900 .
C134 C139 1.3900 .
C135 C136 1.3900 .
C136 C137 1.3900 .
C137 C138 1.3900 .
C137 C140 1.505(6) .
C138 C139 1.3900 .
C140 O141 1.250(8) .
C140 O142 1.257(8) .
C34' C35' 1.3900 .
C34' C39' 1.3900 .
C35' C36' 1.3900 .
C36' C37' 1.3900 .
C37' C38' 1.3900 .
C37' C40' 1.567(14) .
C38' C39' 1.3900 .
C40' O42' 1.115(16) .
C40' O41' 1.238(17) .
