 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C40 H90 O15 Si10'
_chemical_formula_weight          1092.02
 
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'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
_symmetry_space_group_name_hall   '-P 2ybc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    10.8380(6)
_cell_length_b                    27.4492(14)
_cell_length_c                    19.9239(14)
_cell_angle_alpha                 90.00
_cell_angle_beta                  92.810(2)
_cell_angle_gamma                 90.00
_cell_volume                      5920.1(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     7422
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Shard
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.225
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2360
_exptl_absorpt_coefficient_mu     0.277
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9214
_exptl_absorpt_correction_T_max   0.9890
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
 
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             29266
_diffrn_reflns_av_R_equivalents   0.1397
_diffrn_reflns_av_sigmaI/netI     0.2504
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -26
_diffrn_reflns_limit_k_max        32
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          2.91
_diffrn_reflns_theta_max          25.03
_reflns_number_total              8987
_reflns_number_gt                 3791
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   ? 
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.1096P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8987
_refine_ls_number_parameters      605
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.2406
_refine_ls_R_factor_gt            0.0904
_refine_ls_wR_factor_ref          0.2351
_refine_ls_wR_factor_gt           0.1831
_refine_ls_goodness_of_fit_ref    0.954
_refine_ls_restrained_S_all       0.958
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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 0.2775(2) 0.44114(9) 0.82483(12) 0.0336(7) Uani 1 1 d . . .
Si4 Si 0.3814(2) 0.34582(8) 0.62654(12) 0.0306(6) Uani 1 1 d . . .
Si5 Si 0.3238(2) 0.45295(9) 0.67133(12) 0.0340(6) Uani 1 1 d . . .
Si8 Si 0.6447(2) 0.29003(9) 0.78565(12) 0.0363(7) Uani 1 1 d . . .
Si2 Si 0.2947(2) 0.33157(8) 0.87251(12) 0.0336(6) Uani 1 1 d . . .
Si6 Si 0.5593(2) 0.45517(8) 0.85949(12) 0.0325(6) Uani 1 1 d . . .
Si9 Si 0.6618(2) 0.36184(9) 0.66625(12) 0.0341(7) Uani 1 1 d . . .
Si3 Si 0.3623(2) 0.27352(8) 0.74638(12) 0.0326(6) Uani 1 1 d . . .
Si7 Si 0.5757(2) 0.34699(8) 0.91093(12) 0.0324(6) Uani 1 1 d . . .
Si10 Si 0.6043(2) 0.46936(9) 0.70593(12) 0.0372(7) Uani 1 1 d . . .
O9 O 0.5303(4) 0.34625(18) 0.6301(2) 0.0303(14) Uani 1 1 d . . .
O8 O 0.5105(5) 0.26928(19) 0.7620(3) 0.0380(15) Uani 1 1 d . . .
O6 O 0.4105(5) 0.45973(18) 0.8542(3) 0.0374(15) Uani 1 1 d . . .
O10 O 0.4620(5) 0.4744(2) 0.6797(3) 0.0454(16) Uani 1 1 d . . .
O7 O 0.4306(5) 0.33496(19) 0.9093(3) 0.0339(14) Uani 1 1 d . . .
O2 O 0.2965(5) 0.29150(18) 0.8129(3) 0.0365(15) Uani 1 1 d . . .
O15 O 0.6116(5) 0.4650(2) 0.7871(3) 0.0442(16) Uani 1 1 d . . .
O4 O 0.3299(5) 0.40056(19) 0.6347(3) 0.0382(15) Uani 1 1 d . . .
O11 O 0.5978(5) 0.4012(2) 0.8828(3) 0.0415(15) Uani 1 1 d . . .
O12 O 0.6413(5) 0.30941(19) 0.8623(3) 0.0372(15) Uani 1 1 d . . .
O14 O 0.6626(5) 0.4211(2) 0.6758(3) 0.0435(16) Uani 1 1 d . . .
O5 O 0.2688(5) 0.4475(2) 0.7449(3) 0.0439(16) Uani 1 1 d . . .
O13 O 0.6762(5) 0.3361(2) 0.7386(3) 0.0476(17) Uani 1 1 d . . .
O1 O 0.2611(5) 0.3836(2) 0.8396(3) 0.0455(16) Uani 1 1 d . . .
O3 O 0.3349(5) 0.31303(19) 0.6884(3) 0.0369(15) Uani 1 1 d . . .
C9 C 0.3055(8) 0.2131(3) 0.7198(5) 0.042(2) Uani 1 1 d . . .
H9A H 0.3435 0.2053 0.6769 0.051 Uiso 1 1 calc R . .
H9B H 0.3381 0.1893 0.7535 0.051 Uiso 1 1 calc R . .
C13 C 0.3240(7) 0.3197(3) 0.5454(4) 0.035(2) Uani 1 1 d . . .
H13A H 0.3731 0.2901 0.5369 0.042 Uiso 1 1 calc R . .
H13B H 0.2376 0.3091 0.5503 0.042 Uiso 1 1 calc R . .
C37 C 0.6902(8) 0.5233(3) 0.6766(4) 0.041(2) Uani 1 1 d . . .
H37A H 0.6542 0.5329 0.6319 0.049 Uiso 1 1 calc R . .
H37B H 0.6765 0.5506 0.7078 0.049 Uiso 1 1 calc R . .
C5 C 0.1817(8) 0.3128(3) 0.9338(4) 0.037(2) Uani 1 1 d . . .
H5A H 0.2152 0.2835 0.9572 0.045 Uiso 1 1 calc R . .
H5B H 0.1787 0.3390 0.9680 0.045 Uiso 1 1 calc R . .
C25 C 0.6401(8) 0.3429(3) 0.9981(4) 0.044(2) Uani 1 1 d . . .
H25A H 0.7311 0.3405 0.9969 0.053 Uiso 1 1 calc R . .
H25B H 0.6211 0.3736 1.0215 0.053 Uiso 1 1 calc R . .
C14 C 0.3268(8) 0.3517(3) 0.4843(4) 0.044(2) Uani 1 1 d . . .
H14 H 0.2694 0.3796 0.4910 0.053 Uiso 1 1 calc R . .
C15 C 0.2795(10) 0.3240(4) 0.4207(5) 0.060(3) Uani 1 1 d . . .
H15A H 0.2842 0.3453 0.3814 0.090 Uiso 1 1 calc R . .
H15B H 0.1936 0.3140 0.4256 0.090 Uiso 1 1 calc R . .
H15C H 0.3307 0.2951 0.4146 0.090 Uiso 1 1 calc R . .
C36 C 1.0014(9) 0.3584(4) 0.5711(6) 0.064(3) Uani 1 1 d . . .
H36A H 1.0796 0.3759 0.5794 0.096 Uiso 1 1 calc R . .
H36B H 0.9676 0.3659 0.5258 0.096 Uiso 1 1 calc R . .
H36C H 1.0160 0.3232 0.5752 0.096 Uiso 1 1 calc R . .
C26 C 0.5943(9) 0.3004(4) 1.0402(5) 0.053(3) Uani 1 1 d . . .
H26 H 0.5026 0.3037 1.0420 0.064 Uiso 1 1 calc R . .
C35 C 0.9634(10) 0.3692(4) 0.6939(6) 0.075(3) Uani 1 1 d . . .
H35A H 0.9729 0.3346 0.7052 0.113 Uiso 1 1 calc R . .
H35B H 0.9076 0.3845 0.7250 0.113 Uiso 1 1 calc R . .
H35C H 1.0442 0.3852 0.6979 0.113 Uiso 1 1 calc R . .
C17 C 0.2205(10) 0.4944(3) 0.6243(4) 0.057(3) Uani 1 1 d D . .
H17A H 0.1364 0.4804 0.6248 0.069 Uiso 1 1 calc R . .
H17B H 0.2190 0.5253 0.6499 0.069 Uiso 1 1 calc R . .
C33 C 0.7882(7) 0.3446(3) 0.6120(5) 0.041(2) Uani 1 1 d . . .
H33A H 0.8075 0.3097 0.6197 0.049 Uiso 1 1 calc R . .
H33B H 0.7581 0.3481 0.5646 0.049 Uiso 1 1 calc R . .
C34 C 0.9099(8) 0.3742(4) 0.6225(5) 0.051(3) Uani 1 1 d . . .
H34 H 0.8900 0.4094 0.6144 0.061 Uiso 1 1 calc R . .
C21 C 0.6268(9) 0.4997(3) 0.9212(4) 0.045(2) Uani 1 1 d . . .
H21A H 0.5905 0.4930 0.9649 0.054 Uiso 1 1 calc R . .
H21B H 0.7163 0.4926 0.9269 0.054 Uiso 1 1 calc R . .
C30 C 0.7590(10) 0.2006(4) 0.8308(5) 0.058(3) Uani 1 1 d . . .
H30 H 0.7493 0.2143 0.8768 0.069 Uiso 1 1 calc R . .
C27 C 0.6479(11) 0.3022(5) 1.1119(5) 0.085(4) Uani 1 1 d . . .
H27A H 0.6174 0.2744 1.1371 0.128 Uiso 1 1 calc R . .
H27B H 0.6228 0.3326 1.1332 0.128 Uiso 1 1 calc R . .
H27C H 0.7383 0.3009 1.1118 0.128 Uiso 1 1 calc R . .
C3 C 0.0870(10) 0.5514(4) 0.9239(6) 0.085(4) Uani 1 1 d . . .
H3A H 0.0070 0.5493 0.8989 0.128 Uiso 1 1 calc R . .
H3B H 0.1072 0.5857 0.9328 0.128 Uiso 1 1 calc R . .
H3C H 0.0826 0.5340 0.9667 0.128 Uiso 1 1 calc R . .
C6 C 0.0515(8) 0.3017(3) 0.9106(5) 0.050(3) Uani 1 1 d . . .
H6 H 0.0543 0.2791 0.8714 0.059 Uiso 1 1 calc R . .
C38 C 0.8272(8) 0.5168(4) 0.6712(5) 0.052(3) Uani 1 1 d . . .
H38 H 0.8402 0.4894 0.6392 0.062 Uiso 1 1 calc R . .
C31 C 0.8768(10) 0.1706(4) 0.8330(7) 0.093(4) Uani 1 1 d . . .
H31A H 0.8682 0.1429 0.8636 0.139 Uiso 1 1 calc R . .
H31B H 0.9465 0.1909 0.8491 0.139 Uiso 1 1 calc R . .
H31C H 0.8918 0.1586 0.7879 0.139 Uiso 1 1 calc R . .
C10 C 0.1722(11) 0.2044(5) 0.7100(9) 0.098(5) Uani 1 1 d . . .
H10 H 0.1411 0.2058 0.7564 0.117 Uiso 1 1 calc R . .
C29 C 0.7645(8) 0.2428(3) 0.7829(5) 0.047(3) Uani 1 1 d . . .
H29A H 0.7622 0.2295 0.7367 0.056 Uiso 1 1 calc R . .
H29B H 0.8457 0.2589 0.7907 0.056 Uiso 1 1 calc R . .
C4 C 0.2040(10) 0.5590(4) 0.8203(6) 0.068(3) Uani 1 1 d . . .
H4A H 0.1318 0.5555 0.7890 0.103 Uiso 1 1 calc R . .
H4B H 0.2779 0.5474 0.7987 0.103 Uiso 1 1 calc R . .
H4C H 0.2147 0.5934 0.8325 0.103 Uiso 1 1 calc R . .
C28 C 0.6199(10) 0.2518(4) 1.0097(5) 0.067(3) Uani 1 1 d . . .
H28A H 0.7083 0.2490 1.0023 0.100 Uiso 1 1 calc R . .
H28B H 0.5727 0.2487 0.9667 0.100 Uiso 1 1 calc R . .
H28C H 0.5954 0.2259 1.0403 0.100 Uiso 1 1 calc R . .
C16 C 0.4513(10) 0.3724(4) 0.4723(5) 0.064(3) Uani 1 1 d . . .
H16A H 0.4770 0.3939 0.5097 0.096 Uiso 1 1 calc R . .
H16B H 0.4475 0.3909 0.4303 0.096 Uiso 1 1 calc R . .
H16C H 0.5112 0.3458 0.4693 0.096 Uiso 1 1 calc R . .
C7 C -0.0199(9) 0.2767(4) 0.9639(5) 0.070(3) Uani 1 1 d . . .
H7A H 0.0235 0.2469 0.9785 0.105 Uiso 1 1 calc R . .
H7B H -0.1026 0.2683 0.9454 0.105 Uiso 1 1 calc R . .
H7C H -0.0269 0.2986 1.0024 0.105 Uiso 1 1 calc R . .
C32 C 0.6499(11) 0.1679(4) 0.8146(6) 0.079(4) Uani 1 1 d . . .
H32A H 0.5734 0.1852 0.8234 0.119 Uiso 1 1 calc R . .
H32B H 0.6563 0.1386 0.8428 0.119 Uiso 1 1 calc R . .
H32C H 0.6491 0.1584 0.7671 0.119 Uiso 1 1 calc R . .
C2 C 0.1847(9) 0.5291(4) 0.8835(6) 0.059(3) Uani 1 1 d . . .
H2 H 0.2638 0.5300 0.9115 0.071 Uiso 1 1 calc R . .
C8 C -0.0159(9) 0.3477(4) 0.8868(6) 0.077(4) Uani 1 1 d . . .
H8A H -0.0209 0.3705 0.9246 0.116 Uiso 1 1 calc R . .
H8B H -0.0994 0.3393 0.8696 0.116 Uiso 1 1 calc R . .
H8C H 0.0294 0.3631 0.8511 0.116 Uiso 1 1 calc R . .
C40 C 0.8891(9) 0.5626(4) 0.6432(6) 0.078(4) Uani 1 1 d . . .
H40A H 0.8537 0.5696 0.5980 0.117 Uiso 1 1 calc R . .
H40B H 0.9781 0.5570 0.6412 0.117 Uiso 1 1 calc R . .
H40C H 0.8747 0.5904 0.6727 0.117 Uiso 1 1 calc R . .
C1 C 0.1568(8) 0.4758(3) 0.8672(4) 0.043(2) Uani 1 1 d . . .
H1A H 0.0798 0.4745 0.8384 0.051 Uiso 1 1 calc R . .
H1B H 0.1403 0.4589 0.9098 0.051 Uiso 1 1 calc R . .
C12 C 0.1025(17) 0.2329(6) 0.6766(12) 0.196(12) Uani 1 1 d . . .
H12A H 0.1293 0.2666 0.6848 0.295 Uiso 1 1 calc R . .
H12B H 0.0174 0.2290 0.6902 0.295 Uiso 1 1 calc R . .
H12C H 0.1064 0.2254 0.6286 0.295 Uiso 1 1 calc R . .
C39 C 0.8921(9) 0.5031(4) 0.7394(6) 0.070(3) Uani 1 1 d . . .
H39A H 0.8814 0.5296 0.7717 0.105 Uiso 1 1 calc R . .
H39B H 0.9804 0.4980 0.7335 0.105 Uiso 1 1 calc R . .
H39C H 0.8557 0.4732 0.7564 0.105 Uiso 1 1 calc R . .
C11 C 0.1432(12) 0.1520(5) 0.6863(11) 0.161(9) Uani 1 1 d . . .
H11A H 0.0570 0.1442 0.6945 0.241 Uiso 1 1 calc R . .
H11B H 0.1978 0.1291 0.7111 0.241 Uiso 1 1 calc R . .
H11C H 0.1563 0.1493 0.6381 0.241 Uiso 1 1 calc R . .
C19 C 0.3452(12) 0.5024(8) 0.5209(8) 0.207(12) Uani 1 1 d D . .
H19A H 0.3597 0.5328 0.4967 0.310 Uiso 1 1 calc R . .
H19B H 0.3345 0.4756 0.4886 0.310 Uiso 1 1 calc R . .
H19C H 0.4160 0.4955 0.5519 0.310 Uiso 1 1 calc R . .
C24 C 0.6782(15) 0.5819(5) 0.9628(6) 0.121(6) Uani 1 1 d . . .
H24A H 0.6907 0.6147 0.9450 0.181 Uiso 1 1 calc R . .
H24B H 0.7584 0.5675 0.9764 0.181 Uiso 1 1 calc R . .
H24C H 0.6267 0.5837 1.0018 0.181 Uiso 1 1 calc R . .
C18 C 0.242(2) 0.5068(9) 0.5558(8) 0.29(2) Uani 1 1 d D . .
H18 H 0.1987 0.4779 0.5354 0.347 Uiso 1 1 calc R . .
C23 C 0.5623(14) 0.5748(5) 0.8550(7) 0.106(5) Uani 1 1 d . . .
H23A H 0.5901 0.5605 0.8133 0.158 Uiso 1 1 calc R . .
H23B H 0.5873 0.6091 0.8576 0.158 Uiso 1 1 calc R . .
H23C H 0.4721 0.5725 0.8556 0.158 Uiso 1 1 calc R . .
C22 C 0.614(2) 0.5502(5) 0.9085(9) 0.209(13) Uani 1 1 d . . .
H22 H 0.5348 0.5512 0.9321 0.251 Uiso 1 1 calc R . .
C20 C 0.150(3) 0.5449(13) 0.5269(8) 0.55(5) Uani 1 1 d D . .
H20A H 0.1737 0.5544 0.4818 0.831 Uiso 1 1 calc R . .
H20B H 0.1518 0.5736 0.5561 0.831 Uiso 1 1 calc R . .
H20C H 0.0670 0.5310 0.5243 0.831 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
 
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 O5 1.600(6) . ?
Si1 O6 1.612(6) . ?
Si1 O1 1.619(6) . ?
Si1 C1 1.854(8) . ?
Si4 O9 1.611(5) . ?
Si4 O4 1.614(6) . ?
Si4 O3 1.626(6) . ?
Si4 C13 1.848(8) . ?
Si5 O10 1.610(6) . ?
Si5 O4 1.615(6) . ?
Si5 O5 1.617(6) . ?
Si5 C17 1.823(9) . ?
Si8 O8 1.611(6) . ?
Si8 O12 1.618(6) . ?
Si8 O13 1.620(6) . ?
Si8 C29 1.837(9) . ?
Si2 O1 1.604(6) . ?
Si2 O7 1.615(6) . ?
Si2 O2 1.620(6) . ?
Si2 C5 1.845(8) . ?
Si6 O15 1.598(6) . ?
Si6 O11 1.602(6) . ?
Si6 O6 1.616(6) . ?
Si6 C21 1.857(9) . ?
Si9 O13 1.607(6) . ?
Si9 O9 1.622(6) . ?
Si9 O14 1.637(6) . ?
Si9 C33 1.848(9) . ?
Si3 O3 1.602(6) . ?
Si3 O2 1.612(6) . ?
Si3 O8 1.625(6) . ?
Si3 C9 1.837(9) . ?
Si7 O7 1.605(6) . ?
Si7 O12 1.606(6) . ?
Si7 O11 1.612(6) . ?
Si7 C25 1.844(9) . ?
Si10 O14 1.598(6) . ?
Si10 O10 1.610(6) . ?
Si10 O15 1.620(6) . ?
Si10 C37 1.858(8) . ?
C9 C10 1.468(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C13 C14 1.504(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C37 C38 1.504(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C5 C6 1.495(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C25 C26 1.532(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C14 C16 1.494(12) . ?
C14 C15 1.544(12) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C36 C34 1.524(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C26 C28 1.497(13) . ?
C26 C27 1.517(13) . ?
C26 H26 1.0000 . ?
C35 C34 1.516(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C17 C18 1.437(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C33 C34 1.555(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 1.0000 . ?
C21 C22 1.415(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C30 C29 1.505(13) . ?
C30 C32 1.509(14) . ?
C30 C31 1.518(13) . ?
C30 H30 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C3 C2 1.494(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 C7 1.508(13) . ?
C6 C8 1.524(13) . ?
C6 H6 1.0000 . ?
C38 C40 1.543(13) . ?
C38 C39 1.546(13) . ?
C38 H38 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C10 C12 1.256(17) . ?
C10 C11 1.543(16) . ?
C10 H10 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C4 C2 1.527(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C2 C1 1.525(13) . ?
C2 H2 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C19 C18 1.349(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 C22 1.528(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C18 C20 1.537(13) . ?
C18 H18 1.0000 . ?
C23 C22 1.360(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
 
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
O5 Si1 O6 109.5(3) . . ?
O5 Si1 O1 106.6(3) . . ?
O6 Si1 O1 110.3(3) . . ?
O5 Si1 C1 112.9(4) . . ?
O6 Si1 C1 108.1(4) . . ?
O1 Si1 C1 109.4(4) . . ?
O9 Si4 O4 109.9(3) . . ?
O9 Si4 O3 108.5(3) . . ?
O4 Si4 O3 108.5(3) . . ?
O9 Si4 C13 109.5(3) . . ?
O4 Si4 C13 110.3(3) . . ?
O3 Si4 C13 110.1(3) . . ?
O10 Si5 O4 108.3(3) . . ?
O10 Si5 O5 108.8(3) . . ?
O4 Si5 O5 110.7(3) . . ?
O10 Si5 C17 111.7(4) . . ?
O4 Si5 C17 111.2(4) . . ?
O5 Si5 C17 106.2(4) . . ?
O8 Si8 O12 109.3(3) . . ?
O8 Si8 O13 108.6(3) . . ?
O12 Si8 O13 107.7(3) . . ?
O8 Si8 C29 111.8(4) . . ?
O12 Si8 C29 108.0(4) . . ?
O13 Si8 C29 111.3(4) . . ?
O1 Si2 O7 108.5(3) . . ?
O1 Si2 O2 108.4(3) . . ?
O7 Si2 O2 109.1(3) . . ?
O1 Si2 C5 112.0(4) . . ?
O7 Si2 C5 109.6(3) . . ?
O2 Si2 C5 109.2(3) . . ?
O15 Si6 O11 108.7(3) . . ?
O15 Si6 O6 109.0(3) . . ?
O11 Si6 O6 109.6(3) . . ?
O15 Si6 C21 109.9(4) . . ?
O11 Si6 C21 109.1(4) . . ?
O6 Si6 C21 110.6(4) . . ?
O13 Si9 O9 109.1(3) . . ?
O13 Si9 O14 109.5(3) . . ?
O9 Si9 O14 108.2(3) . . ?
O13 Si9 C33 111.7(4) . . ?
O9 Si9 C33 109.5(3) . . ?
O14 Si9 C33 108.8(3) . . ?
O3 Si3 O2 108.1(3) . . ?
O3 Si3 O8 109.5(3) . . ?
O2 Si3 O8 109.7(3) . . ?
O3 Si3 C9 110.8(4) . . ?
O2 Si3 C9 111.0(4) . . ?
O8 Si3 C9 107.7(3) . . ?
O7 Si7 O12 108.5(3) . . ?
O7 Si7 O11 110.2(3) . . ?
O12 Si7 O11 107.8(3) . . ?
O7 Si7 C25 109.4(4) . . ?
O12 Si7 C25 111.8(4) . . ?
O11 Si7 C25 109.1(4) . . ?
O14 Si10 O10 109.8(3) . . ?
O14 Si10 O15 108.3(3) . . ?
O10 Si10 O15 109.3(3) . . ?
O14 Si10 C37 109.2(4) . . ?
O10 Si10 C37 108.5(4) . . ?
O15 Si10 C37 111.8(4) . . ?
Si4 O9 Si9 151.3(4) . . ?
Si8 O8 Si3 154.2(4) . . ?
Si1 O6 Si6 150.6(4) . . ?
Si5 O10 Si10 150.9(4) . . ?
Si7 O7 Si2 153.1(4) . . ?
Si3 O2 Si2 146.4(4) . . ?
Si6 O15 Si10 155.6(4) . . ?
Si4 O4 Si5 153.6(4) . . ?
Si6 O11 Si7 156.0(4) . . ?
Si7 O12 Si8 144.3(4) . . ?
Si10 O14 Si9 150.1(4) . . ?
Si1 O5 Si5 155.0(4) . . ?
Si9 O13 Si8 148.1(4) . . ?
Si2 O1 Si1 156.6(4) . . ?
Si3 O3 Si4 150.2(4) . . ?
C10 C9 Si3 119.9(7) . . ?
C10 C9 H9A 107.3 . . ?
Si3 C9 H9A 107.3 . . ?
C10 C9 H9B 107.3 . . ?
Si3 C9 H9B 107.3 . . ?
H9A C9 H9B 106.9 . . ?
C14 C13 Si4 117.5(6) . . ?
C14 C13 H13A 107.9 . . ?
Si4 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
Si4 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C38 C37 Si10 116.1(6) . . ?
C38 C37 H37A 108.3 . . ?
Si10 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
Si10 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C6 C5 Si2 120.0(6) . . ?
C6 C5 H5A 107.3 . . ?
Si2 C5 H5A 107.3 . . ?
C6 C5 H5B 107.3 . . ?
Si2 C5 H5B 107.3 . . ?
H5A C5 H5B 106.9 . . ?
C26 C25 Si7 116.4(6) . . ?
C26 C25 H25A 108.2 . . ?
Si7 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
Si7 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C16 C14 C13 113.9(7) . . ?
C16 C14 C15 108.8(8) . . ?
C13 C14 C15 111.0(7) . . ?
C16 C14 H14 107.6 . . ?
C13 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C26 C27 110.0(9) . . ?
C28 C26 C25 112.7(8) . . ?
C27 C26 C25 111.8(8) . . ?
C28 C26 H26 107.4 . . ?
C27 C26 H26 107.4 . . ?
C25 C26 H26 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18 C17 Si5 120.7(7) . . ?
C18 C17 H17A 107.2 . . ?
Si5 C17 H17A 107.2 . . ?
C18 C17 H17B 107.2 . . ?
Si5 C17 H17B 107.2 . . ?
H17A C17 H17B 106.8 . . ?
C34 C33 Si9 115.8(6) . . ?
C34 C33 H33A 108.3 . . ?
Si9 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
Si9 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C36 111.9(9) . . ?
C35 C34 C33 111.2(8) . . ?
C36 C34 C33 109.6(8) . . ?
C35 C34 H34 108.0 . . ?
C36 C34 H34 108.0 . . ?
C33 C34 H34 108.0 . . ?
C22 C21 Si6 119.7(8) . . ?
C22 C21 H21A 107.4 . . ?
Si6 C21 H21A 107.4 . . ?
C22 C21 H21B 107.4 . . ?
Si6 C21 H21B 107.4 . . ?
H21A C21 H21B 106.9 . . ?
C29 C30 C32 112.2(8) . . ?
C29 C30 C31 112.2(9) . . ?
C32 C30 C31 109.4(9) . . ?
C29 C30 H30 107.6 . . ?
C32 C30 H30 107.6 . . ?
C31 C30 H30 107.6 . . ?
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 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 C7 112.6(8) . . ?
C5 C6 C8 110.9(8) . . ?
C7 C6 C8 110.0(8) . . ?
C5 C6 H6 107.7 . . ?
C7 C6 H6 107.7 . . ?
C8 C6 H6 107.7 . . ?
C37 C38 C40 112.2(8) . . ?
C37 C38 C39 112.0(8) . . ?
C40 C38 C39 109.2(8) . . ?
C37 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C10 C9 122.1(15) . . ?
C12 C10 C11 108.1(14) . . ?
C9 C10 C11 112.2(10) . . ?
C12 C10 H10 104.2 . . ?
C9 C10 H10 104.2 . . ?
C11 C10 H10 104.2 . . ?
C30 C29 Si8 118.3(7) . . ?
C30 C29 H29A 107.7 . . ?
Si8 C29 H29A 107.7 . . ?
C30 C29 H29B 107.7 . . ?
Si8 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C2 C1 111.7(9) . . ?
C3 C2 C4 110.7(9) . . ?
C1 C2 C4 112.1(8) . . ?
C3 C2 H2 107.4 . . ?
C1 C2 H2 107.4 . . ?
C4 C2 H2 107.4 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C2 C1 Si1 116.8(6) . . ?
C2 C1 H1A 108.1 . . ?
Si1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
Si1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 . . ?
C19 C18 C17 130.3(14) . . ?
C19 C18 C20 113.9(14) . . ?
C17 C18 C20 112.6(10) . . ?
C19 C18 H18 95.9 . . ?
C17 C18 H18 95.9 . . ?
C20 C18 H18 95.9 . . ?
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 . . ?
C23 C22 C21 131.3(11) . . ?
C23 C22 C24 115.3(12) . . ?
C21 C22 C24 113.3(12) . . ?
C23 C22 H22 91.3 . . ?
C21 C22 H22 91.3 . . ?
C24 C22 H22 91.3 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.860
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.860
_refine_diff_density_max    0.870
_refine_diff_density_min   -0.607
_refine_diff_density_rms    0.095
