#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:18:57 +0100 (vie 25 de mar de 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004304.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_7004304
loop_
_publ_author_name
'Jones, Matthew D.'
'Davidson, Matthew G.'
'Keir, Callum G.'
'Wooles, Ashley J.'
'Mahon, Mary F.'
'Apperley, David C.'
_publ_section_title
;
 Heterogeneous catalysts for the controlled ring-opening polymerisation
 of rac-lactide and homogeneous silsesquioxane model complexes
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3655
_journal_page_last               3657
_journal_paper_doi               10.1039/b805274c
_journal_year                    2008
_chemical_formula_sum            'C56 H126 Al2 O24 Si14'
_chemical_formula_weight         1630.79
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                112.420(2)
_cell_angle_beta                 90.025(2)
_cell_angle_gamma                112.209(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8430(5)
_cell_length_b                   14.2230(6)
_cell_length_c                   15.3430(7)
_cell_measurement_reflns_used    49289
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.51
_cell_volume                     2180.03(17)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'nonius kappa ccd'
_diffrn_measurement_method       ccd
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19937
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0534
_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)+(0.0481P)²+4.4879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                5938
_reflns_number_total             7624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805274c.txt
_cod_data_source_block           complex2
_cod_original_cell_volume        2180.03(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004304
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_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
Si1 Si 0.21889(9) 0.47165(8) 0.54495(7) 0.0299(2) Uani 1 1 d . . .
Al1 Al 0.04385(10) 0.60259(9) 0.57402(7) 0.0279(3) Uani 1 1 d . . .
O1 O 0.0946(2) 0.48928(19) 0.51756(17) 0.0297(5) Uani 1 1 d . . .
C1A C 0.3226(8) 0.4868(8) 0.4575(6) 0.037(2) Uani 0.645(9) 1 d P A 1
H1A1 H 0.3979 0.4807 0.4780 0.044 Uiso 0.645(9) 1 calc PR A 1
H1A2 H 0.2811 0.4225 0.3955 0.044 Uiso 0.645(9) 1 calc PR A 1
Si2 Si 0.11528(10) 0.22815(9) 0.54251(7) 0.0335(3) Uani 1 1 d . . .
O2 O 0.1737(2) 0.3433(2) 0.5261(2) 0.0405(6) Uani 1 1 d . A .
C2A C 0.3644(7) 0.5930(7) 0.4396(6) 0.048(2) Uani 0.645(9) 1 d P A 1
H2A H 0.2881 0.6039 0.4278 0.058 Uiso 0.645(9) 1 calc PR A 1
Si3 Si -0.14588(9) 0.21871(8) 0.51252(7) 0.0294(2) Uani 1 1 d . . .
O3 O -0.0335(2) 0.1794(2) 0.51615(18) 0.0359(6) Uani 1 1 d . A .
C3A C 0.4469(8) 0.6949(6) 0.5260(6) 0.063(2) Uani 0.645(9) 1 d P A 1
H3A1 H 0.5228 0.6872 0.5403 0.095 Uiso 0.645(9) 1 calc PR A 1
H3A2 H 0.4036 0.7026 0.5810 0.095 Uiso 0.645(9) 1 calc PR A 1
H3A3 H 0.4681 0.7612 0.5127 0.095 Uiso 0.645(9) 1 calc PR A 1
Si4 Si 0.27608(10) 0.57979(9) 0.76987(7) 0.0337(3) Uani 1 1 d . . .
O4 O -0.1263(2) 0.2814(2) 0.44272(17) 0.0333(6) Uani 1 1 d . . .
C4B C 0.445(5) 0.585(6) 0.351(5) 0.13(2) Uani 0.355(9) 1 d P A 2
H4B1 H 0.4729 0.6628 0.3971 0.195 Uiso 0.355(9) 1 calc PR A 2
H4B2 H 0.4263 0.5798 0.2864 0.195 Uiso 0.355(9) 1 calc PR A 2
H4B3 H 0.5105 0.5592 0.3527 0.195 Uiso 0.355(9) 1 calc PR A 2
C16A C 0.4307(16) 0.8564(12) 0.849(2) 0.130(9) Uani 0.60(3) 1 d P A 1
H16A H 0.3548 0.8256 0.8035 0.195 Uiso 0.60(3) 1 calc PR A 1
H16B H 0.4836 0.9310 0.8542 0.195 Uiso 0.60(3) 1 calc PR A 1
H16C H 0.4094 0.8611 0.9121 0.195 Uiso 0.60(3) 1 calc PR A 1
Si5 Si 0.14911(10) 0.33915(9) 0.76068(7) 0.0315(2) Uani 1 1 d . . .
O5 O 0.0140(2) 0.6212(2) 0.68536(17) 0.0359(6) Uani 1 1 d . A .
C5 C 0.1752(4) 0.1257(3) 0.4704(3) 0.0386(9) Uani 1 1 d . A .
H5A H 0.2664 0.1601 0.4888 0.046 Uiso 1 1 calc R B 1
H5B H 0.1429 0.0611 0.4876 0.046 Uiso 1 1 calc R B 1
Si6 Si -0.10509(9) 0.35657(8) 0.73467(7) 0.0295(2) Uani 1 1 d . . .
C6A C 0.1438(17) 0.0818(10) 0.3603(10) 0.044(3) Uani 0.613(14) 1 d P A 1
H6A H 0.1869 0.1470 0.3441 0.052 Uiso 0.613(14) 1 calc PR A 1
Si7 Si 0.03096(10) 0.61129(8) 0.78483(7) 0.0314(2) Uani 1 1 d . . .
O7 O 0.2705(2) 0.5532(2) 0.65649(18) 0.0384(6) Uani 1 1 d . A .
C7A C 0.219(4) 0.001(3) 0.3230(16) 0.108(12) Uani 0.613(14) 1 d P A 1
H7A1 H 0.1713 -0.0705 0.3266 0.163 Uiso 0.613(14) 1 calc PR A 1
H7A2 H 0.3001 0.0371 0.3635 0.163 Uiso 0.613(14) 1 calc PR A 1
H7A3 H 0.2293 -0.0122 0.2566 0.163 Uiso 0.613(14) 1 calc PR A 1
O8 O 0.1551(3) 0.2582(2) 0.65415(18) 0.0431(7) Uani 1 1 d . A .
O9 O -0.1401(3) 0.3062(2) 0.61983(18) 0.0407(7) Uani 1 1 d . A .
C9 C -0.2944(4) 0.0965(3) 0.4749(3) 0.0381(9) Uani 1 1 d . A .
H9A H -0.2885 0.0446 0.5012 0.046 Uiso 1 1 calc R C 1
H9B H -0.3594 0.1209 0.5023 0.046 Uiso 1 1 calc R C 1
O10 O 0.1725(2) 0.6261(2) 0.80814(18) 0.0384(6) Uani 1 1 d . A .
O11 O 0.2451(2) 0.4649(2) 0.7820(2) 0.0408(7) Uani 1 1 d . A .
O12 O 0.0102(2) 0.3329(2) 0.76238(19) 0.0394(6) Uani 1 1 d . A .
O13 O -0.0642(3) 0.4891(2) 0.77523(18) 0.0390(6) Uani 1 1 d . A .
C13 C 0.4325(4) 0.6806(4) 0.8358(3) 0.0493(11) Uani 1 1 d . A .
H13A H 0.4275 0.7071 0.9048 0.059 Uiso 1 1 calc R D 1
H13B H 0.4860 0.6393 0.8244 0.059 Uiso 1 1 calc R D 1
C14 C 0.4983(13) 0.7821(15) 0.8156(11) 0.077(5) Uani 0.60(3) 1 d P A 1
H14 H 0.4955 0.7579 0.7450 0.092 Uiso 0.60(3) 1 calc PR A 1
C15A C 0.6363(18) 0.843(3) 0.8659(19) 0.189(15) Uani 0.60(3) 1 d P A 1
H15A H 0.6771 0.9102 0.8539 0.284 Uiso 0.60(3) 1 calc PR A 1
H15B H 0.6785 0.7934 0.8404 0.284 Uiso 0.60(3) 1 calc PR A 1
H15C H 0.6401 0.8645 0.9349 0.284 Uiso 0.60(3) 1 calc PR A 1
C17 C 0.1875(4) 0.2966(4) 0.8524(3) 0.0416(10) Uani 1 1 d . A .
H17A H 0.1330 0.3072 0.9009 0.050 Uiso 1 1 calc R E 1
H17B H 0.1684 0.2159 0.8216 0.050 Uiso 1 1 calc R E 1
C18 C 0.3232(8) 0.3595(8) 0.9044(6) 0.043(3) Uani 0.534(13) 1 d P A 1
H18 H 0.3381 0.4400 0.9351 0.051 Uiso 0.534(13) 1 calc PR A 1
C20 C 0.3377(11) 0.3262(15) 0.9887(10) 0.087(5) Uani 0.534(13) 1 d P A 1
H20A H 0.2800 0.3417 1.0320 0.130 Uiso 0.534(13) 1 calc PR A 1
H20B H 0.4227 0.3695 1.0239 0.130 Uiso 0.534(13) 1 calc PR A 1
H20C H 0.3195 0.2465 0.9630 0.130 Uiso 0.534(13) 1 calc PR A 1
C21 C -0.2370(4) 0.2892(3) 0.7845(3) 0.0370(9) Uani 1 1 d . A .
H21A H -0.3000 0.3183 0.7810 0.044 Uiso 1 1 calc R . .
H21B H -0.2741 0.2084 0.7429 0.044 Uiso 1 1 calc R . .
C22 C -0.2104(4) 0.3037(4) 0.8884(3) 0.0456(10) Uani 1 1 d . . .
H22 H -0.1358 0.2885 0.8952 0.055 Uiso 1 1 calc R A .
C23 C -0.3183(5) 0.2209(5) 0.9112(4) 0.0696(15) Uani 1 1 d . A .
H23A H -0.3019 0.2351 0.9786 0.104 Uiso 1 1 calc R . .
H23B H -0.3283 0.1449 0.8707 0.104 Uiso 1 1 calc R . .
H23C H -0.3943 0.2295 0.8988 0.104 Uiso 1 1 calc R . .
C24 C -0.1819(6) 0.4227(5) 0.9583(3) 0.0703(15) Uani 1 1 d . A .
H24A H -0.2521 0.4409 0.9500 0.105 Uiso 1 1 calc R . .
H24B H -0.1078 0.4740 0.9460 0.105 Uiso 1 1 calc R . .
H24C H -0.1676 0.4300 1.0239 0.105 Uiso 1 1 calc R . .
C25 C -0.0004(4) 0.7141(3) 0.8876(3) 0.0398(9) Uani 1 1 d . A .
H25A H -0.0799 0.7139 0.8674 0.048 Uiso 1 1 calc R . .
H25B H -0.0129 0.6869 0.9389 0.048 Uiso 1 1 calc R . .
C26 C 0.0943(4) 0.8343(3) 0.9313(3) 0.0469(10) Uani 1 1 d . . .
H26 H 0.1769 0.8347 0.9455 0.056 Uiso 1 1 calc R A .
C27 C 0.1034(8) 0.8896(5) 0.8640(4) 0.101(3) Uani 1 1 d . A .
H27A H 0.1340 0.8526 0.8073 0.152 Uiso 1 1 calc R . .
H27B H 0.1606 0.9683 0.8961 0.152 Uiso 1 1 calc R . .
H27C H 0.0215 0.8840 0.8446 0.152 Uiso 1 1 calc R . .
C28 C 0.0623(5) 0.9000(4) 1.0251(3) 0.0641(14) Uani 1 1 d . A .
H28A H 0.1222 0.9780 1.0510 0.096 Uiso 1 1 calc R . .
H28B H 0.0654 0.8681 1.0711 0.096 Uiso 1 1 calc R . .
H28C H -0.0211 0.8959 1.0134 0.096 Uiso 1 1 calc R . .
C10A C -0.3345(11) 0.0320(12) 0.3622(11) 0.046(4) Uani 0.432(13) 1 d P A 1
H10A H -0.3393 0.0855 0.3364 0.055 Uiso 0.432(13) 1 calc PR A 1
C11B C -0.3348(13) 0.0284(9) 0.2978(7) 0.093(5) Uani 0.568(13) 1 d P A 2
H11A H -0.4068 0.0470 0.3004 0.139 Uiso 0.568(13) 1 calc PR A 2
H11B H -0.3471 -0.0349 0.2371 0.139 Uiso 0.568(13) 1 calc PR A 2
H11C H -0.2604 0.0928 0.3025 0.139 Uiso 0.568(13) 1 calc PR A 2
C12A C -0.4636(13) -0.0611(14) 0.3400(12) 0.085(6) Uani 0.432(13) 1 d P A 1
H12A H -0.4871 -0.1054 0.2707 0.128 Uiso 0.432(13) 1 calc PR A 1
H12B H -0.5232 -0.0286 0.3632 0.128 Uiso 0.432(13) 1 calc PR A 1
H12C H -0.4633 -0.1092 0.3718 0.128 Uiso 0.432(13) 1 calc PR A 1
C19B C 0.406(2) 0.362(3) 0.866(2) 0.097(11) Uani 0.466(13) 1 d P A 2
H19A H 0.4050 0.3841 0.8131 0.146 Uiso 0.466(13) 1 calc PR A 2
H19B H 0.4766 0.3433 0.8696 0.146 Uiso 0.466(13) 1 calc PR A 2
H19C H 0.4122 0.4241 0.9264 0.146 Uiso 0.466(13) 1 calc PR A 2
C10B C -0.3195(9) -0.0022(8) 0.3807(7) 0.040(2) Uani 0.568(13) 1 d P A 2
H10B H -0.2463 -0.0216 0.3762 0.048 Uiso 0.568(13) 1 calc PR A 2
C11A C -0.2431(12) -0.0129(10) 0.3148(8) 0.063(4) Uani 0.432(13) 1 d P A 1
H11D H -0.2276 -0.0567 0.3458 0.094 Uiso 0.432(13) 1 calc PR A 1
H11E H -0.1653 0.0492 0.3209 0.094 Uiso 0.432(13) 1 calc PR A 1
H11F H -0.2770 -0.0605 0.2469 0.094 Uiso 0.432(13) 1 calc PR A 1
C12B C -0.4338(9) -0.1051(8) 0.3718(8) 0.056(3) Uani 0.568(13) 1 d P A 2
H12D H -0.4261 -0.1218 0.4274 0.084 Uiso 0.568(13) 1 calc PR A 2
H12E H -0.4406 -0.1689 0.3133 0.084 Uiso 0.568(13) 1 calc PR A 2
H12F H -0.5080 -0.0905 0.3693 0.084 Uiso 0.568(13) 1 calc PR A 2
C18B C 0.3004(10) 0.2730(10) 0.8526(7) 0.047(3) Uani 0.466(13) 1 d P A 2
H18B H 0.2928 0.2134 0.7885 0.056 Uiso 0.466(13) 1 calc PR A 2
C19A C 0.425(2) 0.3536(17) 0.8429(17) 0.060(5) Uani 0.534(13) 1 d P A 1
H19D H 0.4152 0.2761 0.8106 0.091 Uiso 0.534(13) 1 calc PR A 1
H19E H 0.5065 0.3989 0.8840 0.091 Uiso 0.534(13) 1 calc PR A 1
H19F H 0.4188 0.3822 0.7951 0.091 Uiso 0.534(13) 1 calc PR A 1
C20B C 0.3064(14) 0.2278(15) 0.9279(11) 0.070(4) Uani 0.466(13) 1 d P A 2
H20D H 0.3847 0.2197 0.9318 0.105 Uiso 0.466(13) 1 calc PR A 2
H20E H 0.2371 0.1550 0.9097 0.105 Uiso 0.466(13) 1 calc PR A 2
H20F H 0.3013 0.2797 0.9903 0.105 Uiso 0.466(13) 1 calc PR A 2
C8A C 0.0292(10) 0.0321(10) 0.3138(7) 0.083(4) Uani 0.613(14) 1 d P A 1
H8A1 H -0.0182 -0.0302 0.3303 0.124 Uiso 0.613(14) 1 calc PR A 1
H8A2 H 0.0298 0.0040 0.2448 0.124 Uiso 0.613(14) 1 calc PR A 1
H8A3 H -0.0090 0.0856 0.3318 0.124 Uiso 0.613(14) 1 calc PR A 1
C16B C 0.465(3) 0.829(2) 0.771(2) 0.121(14) Uani 0.40(3) 1 d P A 2
H16D H 0.4929 0.9095 0.7887 0.181 Uiso 0.40(3) 1 calc PR A 2
H16E H 0.3807 0.7899 0.7342 0.181 Uiso 0.40(3) 1 calc PR A 2
H16F H 0.5206 0.8021 0.7320 0.181 Uiso 0.40(3) 1 calc PR A 2
C15B C 0.583(3) 0.8821(18) 0.926(3) 0.137(15) Uani 0.40(3) 1 d P A 2
H15D H 0.6521 0.8702 0.8948 0.206 Uiso 0.40(3) 1 calc PR A 2
H15E H 0.5796 0.8640 0.9818 0.206 Uiso 0.40(3) 1 calc PR A 2
H15F H 0.5968 0.9603 0.9466 0.206 Uiso 0.40(3) 1 calc PR A 2
C14B C 0.465(2) 0.8092(17) 0.8576(19) 0.062(6) Uani 0.40(3) 1 d P A 2
H14B H 0.3990 0.8279 0.8905 0.074 Uiso 0.40(3) 1 calc PR A 2
C2B C 0.3165(11) 0.5049(12) 0.3784(9) 0.041(4) Uani 0.355(9) 1 d P A 2
H2B H 0.2444 0.5191 0.3623 0.049 Uiso 0.355(9) 1 calc PR A 2
C1B C 0.3436(15) 0.5409(14) 0.4880(12) 0.034(3) Uani 0.355(9) 1 d P A 2
H1B1 H 0.3662 0.6221 0.5198 0.041 Uiso 0.355(9) 1 calc PR A 2
H1B2 H 0.4172 0.5286 0.5019 0.041 Uiso 0.355(9) 1 calc PR A 2
C8B C 0.146(2) 0.1420(14) 0.3147(9) 0.085(7) Uani 0.387(14) 1 d P A 2
H8B1 H 0.0991 0.1836 0.3511 0.128 Uiso 0.387(14) 1 calc PR A 2
H8B2 H 0.0990 0.0919 0.2501 0.128 Uiso 0.387(14) 1 calc PR A 2
H8B3 H 0.2260 0.1944 0.3109 0.128 Uiso 0.387(14) 1 calc PR A 2
C7B C 0.193(6) -0.009(4) 0.311(3) 0.094(13) Uani 0.387(14) 1 d P A 2
H7B1 H 0.1364 -0.0527 0.2492 0.141 Uiso 0.387(14) 1 calc PR A 2
H7B2 H 0.1848 -0.0563 0.3448 0.141 Uiso 0.387(14) 1 calc PR A 2
H7B3 H 0.2783 0.0198 0.2992 0.141 Uiso 0.387(14) 1 calc PR A 2
C6B C 0.165(4) 0.076(3) 0.363(2) 0.108(16) Uani 0.387(14) 1 d P A 2
H6B H 0.0749 0.0280 0.3523 0.129 Uiso 0.387(14) 1 calc PR A 2
C3B C 0.2928(16) 0.3840(13) 0.3200(10) 0.066(5) Uani 0.355(9) 1 d P A 2
H3B1 H 0.3639 0.3705 0.3358 0.099 Uiso 0.355(9) 1 calc PR A 2
H3B2 H 0.2808 0.3676 0.2517 0.099 Uiso 0.355(9) 1 calc PR A 2
H3B3 H 0.2184 0.3356 0.3346 0.099 Uiso 0.355(9) 1 calc PR A 2
C4A C 0.422(2) 0.581(2) 0.3523(14) 0.061(4) Uani 0.645(9) 1 d P A 1
H4A1 H 0.4998 0.5740 0.3624 0.091 Uiso 0.645(9) 1 calc PR A 1
H4A2 H 0.4386 0.6463 0.3388 0.091 Uiso 0.645(9) 1 calc PR A 1
H4A3 H 0.3655 0.5137 0.2980 0.091 Uiso 0.645(9) 1 calc PR A 1
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'
Al Al 0.0645 0.0514 '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
O2 Si1 O7 111.92(15) . . ?
O2 Si1 O1 107.02(14) . . ?
O7 Si1 O1 105.52(14) . . ?
O2 Si1 C1A 103.5(3) . . ?
O7 Si1 C1A 118.9(3) . . ?
O1 Si1 C1A 109.6(3) . . ?
O2 Si1 C1B 122.9(5) . . ?
O7 Si1 C1B 101.2(6) . . ?
O1 Si1 C1B 107.1(5) . . ?
C1A Si1 C1B 20.9(4) . . ?
O5 Al1 O4 116.64(13) . 2_566 ?
O5 Al1 O1 112.54(13) . 2_566 ?
O4 Al1 O1 111.57(12) 2_566 2_566 ?
O5 Al1 O1 113.95(13) . . ?
O4 Al1 O1 113.59(13) 2_566 . ?
O1 Al1 O1 84.22(12) 2_566 . ?
O5 Al1 Al1 122.14(11) . 2_566 ?
O4 Al1 Al1 121.17(11) 2_566 2_566 ?
O1 Al1 Al1 42.22(8) 2_566 2_566 ?
O1 Al1 Al1 42.00(8) . 2_566 ?
Si1 O1 Al1 131.82(15) . 2_566 ?
Si1 O1 Al1 132.26(15) . . ?
Al1 O1 Al1 95.78(12) 2_566 . ?
C2A C1A Si1 118.8(7) . . ?
C2A C1A H1A1 107.6 . . ?
Si1 C1A H1A1 107.6 . . ?
C2A C1A H1A2 107.6 . . ?
Si1 C1A H1A2 107.6 . . ?
H1A1 C1A H1A2 107.1 . . ?
O3 Si2 O8 109.91(15) . . ?
O3 Si2 O2 107.48(14) . . ?
O8 Si2 O2 108.38(15) . . ?
O3 Si2 C5 111.55(17) . . ?
O8 Si2 C5 107.66(16) . . ?
O2 Si2 C5 111.82(17) . . ?
Si1 O2 Si2 160.7(2) . . ?
C4A C2A C3A 112.1(11) . . ?
C4A C2A C1A 111.6(12) . . ?
C3A C2A C1A 112.1(7) . . ?
C4A C2A H2A 106.9 . . ?
C3A C2A H2A 106.9 . . ?
C1A C2A H2A 106.9 . . ?
O4 Si3 O9 108.39(14) . . ?
O4 Si3 O3 110.00(14) . . ?
O9 Si3 O3 107.57(14) . . ?
O4 Si3 C9 112.14(16) . . ?
O9 Si3 C9 109.49(17) . . ?
O3 Si3 C9 109.14(17) . . ?
Si2 O3 Si3 141.75(18) . . ?
O10 Si4 O11 109.32(15) . . ?
O10 Si4 O7 108.37(14) . . ?
O11 Si4 O7 108.42(15) . . ?
O10 Si4 C13 111.9(2) . . ?
O11 Si4 C13 108.83(18) . . ?
O7 Si4 C13 109.97(18) . . ?
Si3 O4 Al1 146.72(16) . 2_566 ?
C2B C4B H4B1 109.5 . . ?
C2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
O12 Si5 O11 109.62(15) . . ?
O12 Si5 O8 108.16(15) . . ?
O11 Si5 O8 107.92(16) . . ?
O12 Si5 C17 108.85(17) . . ?
O11 Si5 C17 110.36(17) . . ?
O8 Si5 C17 111.88(18) . . ?
Si7 O5 Al1 152.48(18) . . ?
C6B C5 C6A 11(2) . . ?
C6B C5 Si2 127.1(14) . . ?
C6A C5 Si2 116.6(7) . . ?
C6B C5 H5A 99.4 . . ?
C6A C5 H5A 108.1 . . ?
Si2 C5 H5A 108.1 . . ?
C6B C5 H5B 105.2 . . ?
C6A C5 H5B 108.1 . . ?
Si2 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
O13 Si6 O9 107.58(15) . . ?
O13 Si6 O12 108.97(15) . . ?
O9 Si6 O12 109.41(15) . . ?
O13 Si6 C21 112.28(17) . . ?
O9 Si6 C21 110.19(17) . . ?
O12 Si6 C21 108.37(16) . . ?
C8A C6A C5 122.7(14) . . ?
C8A C6A C7A 111.7(16) . . ?
C5 C6A C7A 102.0(13) . . ?
C8A C6A H6A 106.5 . . ?
C5 C6A H6A 106.5 . . ?
C7A C6A H6A 106.5 . . ?
O5 Si7 O13 109.51(14) . . ?
O5 Si7 O10 108.31(15) . . ?
O13 Si7 O10 109.11(15) . . ?
O5 Si7 C25 114.49(17) . . ?
O13 Si7 C25 106.42(17) . . ?
O10 Si7 C25 108.89(17) . . ?
Si1 O7 Si4 152.23(19) . . ?
Si2 O8 Si5 141.11(19) . . ?
Si6 O9 Si3 152.36(19) . . ?
C10B C9 C10A 26.8(4) . . ?
C10B C9 Si3 120.3(4) . . ?
C10A C9 Si3 113.4(5) . . ?
C10B C9 H9A 82.5 . . ?
C10A C9 H9A 108.9 . . ?
Si3 C9 H9A 108.9 . . ?
C10B C9 H9B 123.2 . . ?
C10A C9 H9B 108.9 . . ?
Si3 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
Si4 O10 Si7 145.45(18) . . ?
Si5 O11 Si4 149.41(18) . . ?
Si5 O12 Si6 154.21(19) . . ?
Si6 O13 Si7 150.50(19) . . ?
C14 C13 C14B 29.4(7) . . ?
C14 C13 Si4 119.7(6) . . ?
C14B C13 Si4 115.9(7) . . ?
C14 C13 H13A 107.4 . . ?
C14B C13 H13A 82.1 . . ?
Si4 C13 H13A 107.4 . . ?
C14 C13 H13B 107.4 . . ?
C14B C13 H13B 130.7 . . ?
Si4 C13 H13B 107.4 . . ?
H13A C13 H13B 106.9 . . ?
C16A C14 C13 108.2(15) . . ?
C16A C14 C15A 111.7(17) . . ?
C13 C14 C15A 110.4(11) . . ?
C16A C14 H14 108.8 . . ?
C13 C14 H14 108.8 . . ?
C15A C14 H14 108.8 . . ?
C18B C17 C18 42.6(5) . . ?
C18B C17 Si5 119.4(4) . . ?
C18 C17 Si5 115.5(4) . . ?
C18B C17 H17A 131.2 . . ?
C18 C17 H17A 108.4 . . ?
Si5 C17 H17A 108.4 . . ?
C18B C17 H17B 67.3 . . ?
C18 C17 H17B 108.4 . . ?
Si5 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C19A C18 C17 117.7(11) . . ?
C19A C18 C20 111.4(12) . . ?
C17 C18 C20 109.7(7) . . ?
C19A C18 H18 105.7 . . ?
C17 C18 H18 105.7 . . ?
C20 C18 H18 105.7 . . ?
C22 C21 Si6 117.0(3) . . ?
C22 C21 H21A 108.0 . . ?
Si6 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
Si6 C21 H21B 108.0 . . ?
H21A C21 H21B 107.3 . . ?
C24 C22 C23 110.9(4) . . ?
C24 C22 C21 110.5(4) . . ?
C23 C22 C21 110.9(4) . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C21 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Si7 118.9(3) . . ?
C26 C25 H25A 107.6 . . ?
Si7 C25 H25A 107.6 . . ?
C26 C25 H25B 107.6 . . ?
Si7 C25 H25B 107.6 . . ?
H25A C25 H25B 107.0 . . ?
C27 C26 C25 111.7(4) . . ?
C27 C26 C28 110.0(4) . . ?
C25 C26 C28 110.4(4) . . ?
C27 C26 H26 108.2 . . ?
C25 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11A C10A C12A 111.3(11) . . ?
C11A C10A C9 112.4(10) . . ?
C12A C10A C9 108.5(11) . . ?
C11A C10A H10A 108.2 . . ?
C12A C10A H10A 108.2 . . ?
C9 C10A H10A 108.2 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
H11A C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C18B C19B H19A 109.5 . . ?
C18B C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C18B C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C9 C10B C11B 110.1(9) . . ?
C9 C10B C12B 112.6(7) . . ?
C11B C10B C12B 109.7(8) . . ?
C9 C10B H10B 108.1 . . ?
C11B C10B H10B 108.1 . . ?
C12B C10B H10B 108.1 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C19B C18B C17 113.0(14) . . ?
C19B C18B C20B 110.5(14) . . ?
C17 C18B C20B 110.2(8) . . ?
C19B C18B H18B 107.7 . . ?
C17 C18B H18B 107.7 . . ?
C20B C18B H18B 107.7 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C16B C14B C15B 112.9(19) . . ?
C16B C14B C13 113(2) . . ?
C15B C14B C13 109.7(14) . . ?
C16B C14B H14B 106.9 . . ?
C15B C14B H14B 106.9 . . ?
C13 C14B H14B 106.9 . . ?
C3B C2B C1B 113.5(11) . . ?
C3B C2B C4B 108(3) . . ?
C1B C2B C4B 106(2) . . ?
C3B C2B H2B 109.8 . . ?
C1B C2B H2B 109.8 . . ?
C4B C2B H2B 109.8 . . ?
C2B C1B Si1 118.0(11) . . ?
C2B C1B H1B1 107.8 . . ?
Si1 C1B H1B1 107.8 . . ?
C2B C1B H1B2 107.8 . . ?
Si1 C1B H1B2 107.8 . . ?
H1B1 C1B H1B2 107.1 . . ?
C6B C8B H8B1 109.5 . . ?
C6B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C6B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C7B C6B C8B 117(3) . . ?
C7B C6B C5 127(3) . . ?
C8B C6B C5 116(2) . . ?
C7B C6B H6B 93.4 . . ?
C8B C6B H6B 93.4 . . ?
C5 C6B H6B 93.4 . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
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
Si1 O2 1.601(3) . ?
Si1 O7 1.612(3) . ?
Si1 O1 1.662(3) . ?
Si1 C1A 1.838(9) . ?
Si1 C1B 1.863(16) . ?
Al1 O5 1.685(3) . ?
Al1 O4 1.687(3) 2_566 ?
Al1 O1 1.830(3) 2_566 ?
Al1 O1 1.838(3) . ?
Al1 Al1 2.721(2) 2_566 ?
O1 Al1 1.830(3) 2_566 ?
C1A C2A 1.533(12) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
Si2 O3 1.615(3) . ?
Si2 O8 1.621(3) . ?
Si2 O2 1.637(3) . ?
Si2 C5 1.844(4) . ?
C2A C4A 1.48(2) . ?
C2A C3A 1.508(12) . ?
C2A H2A 1.0000 . ?
Si3 O4 1.603(3) . ?
Si3 O9 1.624(3) . ?
Si3 O3 1.636(3) . ?
Si3 C9 1.836(4) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
Si4 O10 1.612(3) . ?
Si4 O11 1.617(3) . ?
Si4 O7 1.629(3) . ?
Si4 C13 1.843(4) . ?
O4 Al1 1.687(3) 2_566 ?
C4B C2B 1.69(6) . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C16A C14 1.50(3) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
Si5 O12 1.615(3) . ?
Si5 O11 1.617(3) . ?
Si5 O8 1.621(3) . ?
Si5 C17 1.848(4) . ?
O5 Si7 1.604(3) . ?
C5 C6B 1.51(3) . ?
C5 C6A 1.549(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
Si6 O13 1.609(3) . ?
Si6 O9 1.613(3) . ?
Si6 O12 1.617(3) . ?
Si6 C21 1.836(4) . ?
C6A C8A 1.32(2) . ?
C6A C7A 1.65(3) . ?
C6A H6A 1.0000 . ?
Si7 O13 1.624(3) . ?
Si7 O10 1.631(3) . ?
Si7 C25 1.847(4) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C9 C10B 1.512(10) . ?
C9 C10A 1.586(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C13 C14 1.510(14) . ?
C13 C14B 1.61(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15A 1.561(19) . ?
C14 H14 1.0000 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C17 C18B 1.497(11) . ?
C17 C18 1.545(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19A 1.54(2) . ?
C18 C20 1.567(12) . ?
C18 H18 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.544(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.521(7) . ?
C22 C23 1.523(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.518(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.501(7) . ?
C26 C28 1.526(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10A C11A 1.51(2) . ?
C10A C12A 1.527(17) . ?
C10A H10A 1.0000 . ?
C11B C10B 1.523(15) . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C19B C18B 1.34(3) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C10B C12B 1.531(12) . ?
C10B H10B 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C18B C20B 1.535(13) . ?
C18B H18B 1.0000 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C16B C14B 1.46(4) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C15B C14B 1.49(3) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C14B H14B 1.0000 . ?
C2B C3B 1.52(2) . ?
C2B C1B 1.55(2) . ?
C2B H2B 1.0000 . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C8B C6B 1.47(3) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C7B C6B 1.33(5) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C6B H6B 1.0000 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
