[Jmol-commits] CVS: Jmol/samples/cif 1CRN.cif,NONE,1.1 k04041.cif,NONE,1.1

[Michael T H. <mic...@us...>]

Update of /cvsroot/jmol/Jmol/samples/cif
In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv18640/samples/cif

Added Files:
	1CRN.cif k04041.cif 
Log Message:
transition to ModelAdapter.StructureIterator


--- NEW FILE: 1CRN.cif ---
data_1CRN
# 
loop_
_audit_author.name 
'Hendrickson, W.A.' 
'Teeter, M.M.'      
# 
_cell.entry_id           1CRN 
_cell.length_a           40.960 
_cell.length_b           18.650 
_cell.length_c           22.520 
_cell.angle_alpha        90.00 
_cell.angle_beta         90.77 
_cell.angle_gamma        90.00 
_cell.Z_PDB              2 
_cell.pdbx_unique_axis   ? 
# 
_database_PDB_matrix.entry_id          1CRN 
_database_PDB_matrix.origx[1][1]       1.000000 
[...1315 lines suppressed...]
ATOM 319 N N     . ASN A 1 46 ? 13.966 6.502  13.739 1.00 5.80  ? ? ? ? ? 46 
ASN A N   1 
ATOM 320 C CA    . ASN A 1 46 ? 13.512 5.395  12.878 1.00 6.15  ? ? ? ? ? 46 
ASN A CA  1 
ATOM 321 C C     . ASN A 1 46 ? 13.311 5.853  11.455 1.00 6.61  ? ? ? ? ? 46 
ASN A C   1 
ATOM 322 O O     . ASN A 1 46 ? 13.733 6.929  11.026 1.00 7.18  ? ? ? ? ? 46 
ASN A O   1 
ATOM 323 C CB    . ASN A 1 46 ? 12.266 4.769  13.501 1.00 7.27  ? ? ? ? ? 46 
ASN A CB  1 
ATOM 324 C CG    . ASN A 1 46 ? 12.538 4.304  14.922 1.00 7.98  ? ? ? ? ? 46 
ASN A CG  1 
ATOM 325 O OD1   . ASN A 1 46 ? 11.982 4.849  15.886 1.00 11.00 ? ? ? ? ? 46 
ASN A OD1 1 
ATOM 326 N ND2   . ASN A 1 46 ? 13.407 3.298  15.015 1.00 10.32 ? ? ? ? ? 46 
ASN A ND2 1 
ATOM 327 O 'O''' . ASN A 1 46 ? 12.703 4.973  10.746 1.00 7.86  ? ? ? ? ? 46 
ASN A OXT 1 
# 
# 

--- NEW FILE: k04041.cif ---
 
data_k04041 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C24 H32 O4 Si' 
_chemical_formula_weight          412.59 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'    .0033    .0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'    .0000    .0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'    .0106    .0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Si'  'Si'    .0817    .0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    'A b a 2'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z' 
 '-x+1/2, y+1/2, z' 
 'x+1/2, -y+1/2, z' 
 'x, y+1/2, z+1/2' 
 '-x, -y+1/2, z+1/2' 
 '-x+1/2, y+1, z+1/2' 
 'x+1/2, -y+1, z+1/2' 
 
_cell_length_a                    13.78770(10) 
_cell_length_b                    27.9022(2) 
_cell_length_c                    11.44220(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4401.90(6) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     90.0(2) 
_cell_measurement_reflns_used     2816
_cell_measurement_theta_min       1.00
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        'irregular block'
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.42 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.245 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1776 
_exptl_absorpt_coefficient_mu     0.134 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9460 
_exptl_absorpt_correction_T_max   0.9841 
_exptl_absorpt_process_details    'Scalepack (Otwinowski & Minor, 1997)'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       90.0(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD diffractometer
_diffrn_measurement_method        '\w scans at fixed \c = 55\%'
_diffrn_detector_area_resol_mean  18
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4899 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0286 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -36 
_diffrn_reflns_limit_k_max        35 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          1.46 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              4899 
_reflns_number_gt                 4478 
_reflns_threshold_expression      >2\s(I)    
 
_computing_data_collection        'COLLECT (Nonius, 1998)'
_computing_cell_refinement        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction         'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 1997) and local procedures 
; 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0397P)^2^+1.7921P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.50 
_refine_ls_number_reflns          4899 
_refine_ls_number_parameters      267 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0380 
_refine_ls_R_factor_gt            0.0317 
_refine_ls_wR_factor_ref          0.0760 
_refine_ls_wR_factor_gt           0.0730 
_refine_ls_goodness_of_fit_ref    1.031 
_refine_ls_restrained_S_all       1.031 
_refine_ls_shift/su_max           0.000 
_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 0.59210(3) 0.139929(14) 0.69923(4) 0.01433(9) Uani 1 1 d . . . 
O1 O 0.32903(8) 0.01898(4) 0.75383(10) 0.0213(2) Uani 1 1 d . . . 
O2 O 0.49025(8) 0.22026(4) 0.97089(11) 0.0244(3) Uani 1 1 d . . . 
O3 O 0.57574(8) 0.15213(4) 0.95964(10) 0.0177(2) Uani 1 1 d . . . 
O4 O 0.39935(8) 0.11662(4) 1.06541(10) 0.0199(2) Uani 1 1 d . . . 
C1 C 0.42209(11) 0.14961(5) 0.87215(13) 0.0137(3) Uani 1 1 d . . . 
C2 C 0.46997(11) 0.12205(5) 0.76647(13) 0.0139(3) Uani 1 1 d . . . 
H2 H 0.4227 0.1265 0.7011 0.017 Uiso 1 1 calc R . . 
C3 C 0.47052(11) 0.06721(5) 0.78741(13) 0.0153(3) Uani 1 1 d . . . 
H3A H 0.4972 0.0507 0.7179 0.018 Uiso 1 1 calc R . . 
H3B H 0.5123 0.0596 0.8552 0.018 Uiso 1 1 calc R . . 
C4 C 0.36894(11) 0.05000(5) 0.81023(13) 0.0157(3) Uani 1 1 d . . . 
C5 C 0.31559(11) 0.07613(5) 0.90959(13) 0.0155(3) Uani 1 1 d . . . 
C6 C 0.22714(11) 0.10349(6) 0.85768(14) 0.0206(3) Uani 1 1 d . . . 
H6A H 0.1865 0.0807 0.8130 0.025 Uiso 1 1 calc R . . 
H6B H 0.1873 0.1163 0.9226 0.025 Uiso 1 1 calc R . . 
C7 C 0.25624(11) 0.14480(5) 0.77757(14) 0.0181(3) Uani 1 1 d . . . 
H7A H 0.1973 0.1630 0.7559 0.022 Uiso 1 1 calc R . . 
H7B H 0.2842 0.1314 0.7049 0.022 Uiso 1 1 calc R . . 
C8 C 0.32996(11) 0.17957(5) 0.83201(14) 0.0168(3) Uani 1 1 d . . . 
C9 C 0.38243(10) 0.11368(5) 0.96164(14) 0.0151(3) Uani 1 1 d . . . 
C10 C 0.35811(12) 0.21754(6) 0.74060(15) 0.0215(4) Uani 1 1 d . . . 
H10A H 0.2998 0.2347 0.7149 0.032 Uiso 1 1 calc R . . 
H10B H 0.3885 0.2018 0.6734 0.032 Uiso 1 1 calc R . . 
H10C H 0.4039 0.2403 0.7753 0.032 Uiso 1 1 calc R . . 
C11 C 0.28117(12) 0.20531(6) 0.93607(15) 0.0240(4) Uani 1 1 d . . . 
H11A H 0.3222 0.2320 0.9618 0.036 Uiso 1 1 calc R . . 
H11B H 0.2726 0.1826 1.0007 0.036 Uiso 1 1 calc R . . 
H11C H 0.2177 0.2176 0.9118 0.036 Uiso 1 1 calc R . . 
C12 C 0.49720(11) 0.17937(5) 0.93865(14) 0.0166(3) Uani 1 1 d . . . 
C13 C 0.65024(12) 0.17413(6) 1.03120(15) 0.0233(4) Uani 1 1 d . . . 
H13A H 0.6655 0.2060 1.0004 0.035 Uiso 1 1 calc R . . 
H13B H 0.7087 0.1542 1.0298 0.035 Uiso 1 1 calc R . . 
H13C H 0.6268 0.1771 1.1118 0.035 Uiso 1 1 calc R . . 
C14 C 0.27972(12) 0.03943(6) 1.00075(14) 0.0200(3) Uani 1 1 d . . . 
H14A H 0.2487 0.0570 1.0659 0.024 Uiso 1 1 calc R . . 
H14B H 0.2295 0.0190 0.9641 0.024 Uiso 1 1 calc R . . 
C15 C 0.35757(12) 0.00771(6) 1.04986(15) 0.0212(3) Uani 1 1 d . . . 
H15 H 0.4081 0.0222 1.0939 0.025 Uiso 1 1 calc R . . 
C16 C 0.35978(13) -0.03913(6) 1.03534(15) 0.0252(4) Uani 1 1 d . . . 
H16A H 0.3102 -0.0546 0.9917 0.030 Uiso 1 1 calc R . . 
H16B H 0.4109 -0.0574 1.0685 0.030 Uiso 1 1 calc R . . 
C17 C 0.61792(11) 0.20559(5) 0.70619(16) 0.0206(3) Uani 1 1 d . . . 
H17A H 0.6305 0.2149 0.7874 0.031 Uiso 1 1 calc R . . 
H17B H 0.5619 0.2234 0.6765 0.031 Uiso 1 1 calc R . . 
H17C H 0.6750 0.2129 0.6583 0.031 Uiso 1 1 calc R . . 
C18 C 0.69697(11) 0.10510(6) 0.75715(14) 0.0199(3) Uani 1 1 d . . . 
H18A H 0.7519 0.1080 0.7033 0.030 Uiso 1 1 calc R . . 
H18B H 0.6787 0.0713 0.7648 0.030 Uiso 1 1 calc R . . 
H18C H 0.7155 0.1177 0.8339 0.030 Uiso 1 1 calc R . . 
C19 C 0.57368(11) 0.12371(6) 0.54086(13) 0.0175(3) Uani 1 1 d . . . 
C20 C 0.53745(11) 0.15768(6) 0.46127(15) 0.0218(3) Uani 1 1 d . . . 
H20 H 0.5269 0.1897 0.4864 0.026 Uiso 1 1 calc R . . 
C21 C 0.51694(12) 0.14510(7) 0.34646(15) 0.0274(4) Uani 1 1 d . . . 
H21 H 0.4922 0.1685 0.2940 0.033 Uiso 1 1 calc R . . 
C22 C 0.53214(12) 0.09899(8) 0.30816(16) 0.0308(4) Uani 1 1 d . . . 
H22 H 0.5174 0.0906 0.2297 0.037 Uiso 1 1 calc R . . 
C23 C 0.56882(13) 0.06492(7) 0.38363(16) 0.0301(4) Uani 1 1 d . . . 
H23 H 0.5799 0.0331 0.3570 0.036 Uiso 1 1 calc R . . 
C24 C 0.58970(11) 0.07726(6) 0.49931(15) 0.0216(3) Uani 1 1 d . . . 
H24 H 0.6152 0.0537 0.5506 0.026 Uiso 1 1 calc R . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Si1 0.01461(19) 0.01408(18) 0.01431(18) 0.00058(18) 0.00054(17) -0.00076(15) 
O1 0.0241(6) 0.0190(6) 0.0208(6) -0.0015(5) -0.0034(5) -0.0044(5) 
O2 0.0291(6) 0.0152(5) 0.0290(6) -0.0055(5) -0.0054(5) 0.0017(5) 
O3 0.0169(5) 0.0165(5) 0.0198(6) -0.0027(4) -0.0058(5) -0.0008(4) 
O4 0.0242(6) 0.0226(6) 0.0130(5) -0.0017(4) -0.0007(4) 0.0017(4) 
C1 0.0144(7) 0.0131(7) 0.0135(7) -0.0007(6) -0.0014(6) 0.0026(5) 
C2 0.0137(7) 0.0144(7) 0.0136(7) -0.0001(6) -0.0009(6) 0.0001(5) 
C3 0.0172(7) 0.0136(7) 0.0151(7) -0.0012(6) 0.0022(6) -0.0003(6) 
C4 0.0193(8) 0.0132(7) 0.0145(7) 0.0028(6) -0.0025(6) 0.0000(6) 
C5 0.0143(7) 0.0164(7) 0.0159(7) 0.0021(6) -0.0002(6) -0.0009(6) 
C6 0.0150(8) 0.0235(8) 0.0233(9) 0.0018(7) -0.0010(6) 0.0026(6) 
C7 0.0142(7) 0.0219(8) 0.0184(8) 0.0024(6) -0.0031(6) 0.0043(6) 
C8 0.0163(7) 0.0171(7) 0.0170(7) 0.0008(6) -0.0021(6) 0.0058(6) 
C9 0.0135(7) 0.0155(7) 0.0162(7) 0.0001(6) 0.0007(6) 0.0046(6) 
C10 0.0229(9) 0.0172(8) 0.0243(9) 0.0025(6) -0.0027(7) 0.0038(6) 
C11 0.0241(9) 0.0227(8) 0.0252(9) -0.0025(7) 0.0012(7) 0.0090(6) 
C12 0.0196(8) 0.0164(8) 0.0137(7) 0.0011(6) -0.0005(6) -0.0003(6) 
C13 0.0237(8) 0.0234(9) 0.0228(9) -0.0010(7) -0.0094(7) -0.0046(7) 
C14 0.0199(8) 0.0214(8) 0.0187(8) 0.0035(6) 0.0036(6) -0.0020(6) 
C15 0.0238(9) 0.0229(8) 0.0171(7) 0.0041(7) -0.0003(7) -0.0026(6) 
C16 0.0277(9) 0.0284(9) 0.0196(8) 0.0033(7) 0.0023(7) 0.0011(7) 
C17 0.0229(8) 0.0176(7) 0.0214(7) 0.0007(7) 0.0012(7) -0.0038(6) 
C18 0.0167(8) 0.0230(8) 0.0201(8) 0.0023(7) 0.0014(6) 0.0003(6) 
C19 0.0148(8) 0.0207(8) 0.0169(8) 0.0009(6) 0.0015(6) -0.0028(6) 
C20 0.0190(8) 0.0259(8) 0.0204(8) 0.0029(7) 0.0019(7) -0.0010(6) 
C21 0.0187(8) 0.0441(11) 0.0194(9) 0.0075(8) -0.0004(6) 0.0005(8) 
C22 0.0190(9) 0.0576(13) 0.0158(8) -0.0091(8) 0.0008(7) -0.0037(8) 
C23 0.0268(10) 0.0374(10) 0.0262(9) -0.0123(8) 0.0027(7) -0.0005(8) 
C24 0.0188(8) 0.0253(8) 0.0208(8) -0.0017(7) 0.0020(6) -0.0003(6) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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 C18 1.8640(16) . ? 
Si1 C17 1.8681(15) . ? 
Si1 C19 1.8849(16) . ? 
Si1 C2 1.9174(15) . ? 
O1 C4 1.2118(19) . ? 
O2 C12 1.2027(19) . ? 
O3 C12 1.3446(18) . ? 
O3 C13 1.4500(18) . ? 
O4 C9 1.2129(19) . ? 
C1 C12 1.530(2) . ? 
C1 C9 1.534(2) . ? 
C1 C2 1.578(2) . ? 
C1 C8 1.588(2) . ? 
C2 C3 1.549(2) . ? 
C2 H2 1.0000 . ? 
C3 C4 1.503(2) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 C5 1.538(2) . ? 
C5 C9 1.517(2) . ? 
C5 C14 1.543(2) . ? 
C5 C6 1.557(2) . ? 
C6 C7 1.526(2) . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
C7 C8 1.537(2) . ? 
C7 H7A 0.9900 . ? 
C7 H7B 0.9900 . ? 
C8 C10 1.538(2) . ? 
C8 C11 1.545(2) . ? 
C10 H10A 0.9800 . ? 
C10 H10B 0.9800 . ? 
C10 H10C 0.9800 . ? 
C11 H11A 0.9800 . ? 
C11 H11B 0.9800 . ? 
C11 H11C 0.9800 . ? 
C13 H13A 0.9800 . ? 
C13 H13B 0.9800 . ? 
C13 H13C 0.9800 . ? 
C14 C15 1.500(2) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 C16 1.318(2) . ? 
C15 H15 0.9500 . ? 
C16 H16A 0.9500 . ? 
C16 H16B 0.9500 . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C18 H18A 0.9800 . ? 
C18 H18B 0.9800 . ? 
C18 H18C 0.9800 . ? 
C19 C24 1.398(2) . ? 
C19 C20 1.406(2) . ? 
C20 C21 1.389(3) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.375(3) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.380(3) . ? 
C22 H22 0.9500 . ? 
C23 C24 1.398(2) . ? 
C23 H23 0.9500 . ? 
C24 H24 0.9500 . ? 
 
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 
C18 Si1 C17 110.39(7) . . ? 
C18 Si1 C19 108.73(7) . . ? 
C17 Si1 C19 107.59(8) . . ? 
C18 Si1 C2 113.76(7) . . ? 
C17 Si1 C2 113.92(7) . . ? 
C19 Si1 C2 101.82(7) . . ? 
C12 O3 C13 115.60(12) . . ? 
C12 C1 C9 105.31(12) . . ? 
C12 C1 C2 111.25(12) . . ? 
C9 C1 C2 110.01(11) . . ? 
C12 C1 C8 113.54(12) . . ? 
C9 C1 C8 104.59(11) . . ? 
C2 C1 C8 111.68(12) . . ? 
C3 C2 C1 111.41(12) . . ? 
C3 C2 Si1 108.35(10) . . ? 
C1 C2 Si1 123.24(10) . . ? 
C3 C2 H2 103.9 . . ? 
C1 C2 H2 103.9 . . ? 
Si1 C2 H2 103.9 . . ? 
C4 C3 C2 109.75(12) . . ? 
C4 C3 H3A 109.7 . . ? 
C2 C3 H3A 109.7 . . ? 
C4 C3 H3B 109.7 . . ? 
C2 C3 H3B 109.7 . . ? 
H3A C3 H3B 108.2 . . ? 
O1 C4 C3 123.96(14) . . ? 
O1 C4 C5 121.00(14) . . ? 
C3 C4 C5 115.00(12) . . ? 
C9 C5 C4 109.09(12) . . ? 
C9 C5 C14 112.81(13) . . ? 
C4 C5 C14 109.79(12) . . ? 
C9 C5 C6 106.68(12) . . ? 
C4 C5 C6 108.97(12) . . ? 
C14 C5 C6 109.41(12) . . ? 
C7 C6 C5 113.18(12) . . ? 
C7 C6 H6A 108.9 . . ? 
C5 C6 H6A 108.9 . . ? 
C7 C6 H6B 108.9 . . ? 
C5 C6 H6B 108.9 . . ? 
H6A C6 H6B 107.8 . . ? 
C6 C7 C8 114.02(13) . . ? 
C6 C7 H7A 108.7 . . ? 
C8 C7 H7A 108.7 . . ? 
C6 C7 H7B 108.7 . . ? 
C8 C7 H7B 108.7 . . ? 
H7A C7 H7B 107.6 . . ? 
C7 C8 C10 109.02(13) . . ? 
C7 C8 C11 108.53(13) . . ? 
C10 C8 C11 108.29(13) . . ? 
C7 C8 C1 108.29(12) . . ? 
C10 C8 C1 110.93(12) . . ? 
C11 C8 C1 111.72(13) . . ? 
O4 C9 C5 123.22(14) . . ? 
O4 C9 C1 122.73(14) . . ? 
C5 C9 C1 113.95(12) . . ? 
C8 C10 H10A 109.5 . . ? 
C8 C10 H10B 109.5 . . ? 
H10A C10 H10B 109.5 . . ? 
C8 C10 H10C 109.5 . . ? 
H10A C10 H10C 109.5 . . ? 
H10B C10 H10C 109.5 . . ? 
C8 C11 H11A 109.5 . . ? 
C8 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
C8 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
O2 C12 O3 123.06(14) . . ? 
O2 C12 C1 127.83(14) . . ? 
O3 C12 C1 109.09(12) . . ? 
O3 C13 H13A 109.5 . . ? 
O3 C13 H13B 109.5 . . ? 
H13A C13 H13B 109.5 . . ? 
O3 C13 H13C 109.5 . . ? 
H13A C13 H13C 109.5 . . ? 
H13B C13 H13C 109.5 . . ? 
C15 C14 C5 114.54(13) . . ? 
C15 C14 H14A 108.6 . . ? 
C5 C14 H14A 108.6 . . ? 
C15 C14 H14B 108.6 . . ? 
C5 C14 H14B 108.6 . . ? 
H14A C14 H14B 107.6 . . ? 
C16 C15 C14 123.67(16) . . ? 
C16 C15 H15 118.2 . . ? 
C14 C15 H15 118.2 . . ? 
C15 C16 H16A 120.0 . . ? 
C15 C16 H16B 120.0 . . ? 
H16A C16 H16B 120.0 . . ? 
Si1 C17 H17A 109.5 . . ? 
Si1 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
Si1 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
Si1 C18 H18A 109.5 . . ? 
Si1 C18 H18B 109.5 . . ? 
H18A C18 H18B 109.5 . . ? 
Si1 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
C24 C19 C20 117.43(15) . . ? 
C24 C19 Si1 121.89(12) . . ? 
C20 C19 Si1 120.58(13) . . ? 
C21 C20 C19 120.97(17) . . ? 
C21 C20 H20 119.5 . . ? 
C19 C20 H20 119.5 . . ? 
C22 C21 C20 120.45(17) . . ? 
C22 C21 H21 119.8 . . ? 
C20 C21 H21 119.8 . . ? 
C21 C22 C23 120.05(16) . . ? 
C21 C22 H22 120.0 . . ? 
C23 C22 H22 120.0 . . ? 
C22 C23 C24 119.90(17) . . ? 
C22 C23 H23 120.1 . . ? 
C24 C23 H23 120.1 . . ? 
C23 C24 C19 121.19(16) . . ? 
C23 C24 H24 119.4 . . ? 
C19 C24 H24 119.4 . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C12 C1 C2 C3 111.90(13) . . . . ? 
C9 C1 C2 C3 -4.40(17) . . . . ? 
C8 C1 C2 C3 -120.08(13) . . . . ? 
C12 C1 C2 Si1 -19.50(17) . . . . ? 
C9 C1 C2 Si1 -135.81(11) . . . . ? 
C8 C1 C2 Si1 108.51(13) . . . . ? 
C18 Si1 C2 C3 -36.23(12) . . . . ? 
C17 Si1 C2 C3 -163.94(10) . . . . ? 
C19 Si1 C2 C3 80.56(11) . . . . ? 
C18 Si1 C2 C1 96.40(13) . . . . ? 
C17 Si1 C2 C1 -31.30(14) . . . . ? 
C19 Si1 C2 C1 -146.81(12) . . . . ? 
C1 C2 C3 C4 55.96(16) . . . . ? 
Si1 C2 C3 C4 -165.42(10) . . . . ? 
C2 C3 C4 O1 123.63(16) . . . . ? 
C2 C3 C4 C5 -54.20(16) . . . . ? 
O1 C4 C5 C9 -178.47(13) . . . . ? 
C3 C4 C5 C9 -0.56(17) . . . . ? 
O1 C4 C5 C14 57.45(19) . . . . ? 
C3 C4 C5 C14 -124.65(14) . . . . ? 
O1 C4 C5 C6 -62.36(18) . . . . ? 
C3 C4 C5 C6 115.55(14) . . . . ? 
C9 C5 C6 C7 50.65(17) . . . . ? 
C4 C5 C6 C7 -67.00(16) . . . . ? 
C14 C5 C6 C7 172.96(13) . . . . ? 
C5 C6 C7 C8 -51.44(18) . . . . ? 
C6 C7 C8 C10 176.50(13) . . . . ? 
C6 C7 C8 C11 -65.74(16) . . . . ? 
C6 C7 C8 C1 55.71(17) . . . . ? 
C12 C1 C8 C7 -174.46(13) . . . . ? 
C9 C1 C8 C7 -60.18(15) . . . . ? 
C2 C1 C8 C7 58.76(16) . . . . ? 
C12 C1 C8 C10 65.94(17) . . . . ? 
C9 C1 C8 C10 -179.78(12) . . . . ? 
C2 C1 C8 C10 -60.84(16) . . . . ? 
C12 C1 C8 C11 -54.99(17) . . . . ? 
C9 C1 C8 C11 59.28(15) . . . . ? 
C2 C1 C8 C11 178.23(13) . . . . ? 
C4 C5 C9 O4 -127.81(15) . . . . ? 
C14 C5 C9 O4 -5.5(2) . . . . ? 
C6 C5 C9 O4 114.62(16) . . . . ? 
C4 C5 C9 C1 55.68(16) . . . . ? 
C14 C5 C9 C1 177.96(12) . . . . ? 
C6 C5 C9 C1 -61.89(15) . . . . ? 
C12 C1 C9 O4 10.95(18) . . . . ? 
C2 C1 C9 O4 130.92(14) . . . . ? 
C8 C1 C9 O4 -109.00(16) . . . . ? 
C12 C1 C9 C5 -172.52(12) . . . . ? 
C2 C1 C9 C5 -52.55(16) . . . . ? 
C8 C1 C9 C5 67.53(15) . . . . ? 
C13 O3 C12 O2 4.0(2) . . . . ? 
C13 O3 C12 C1 -174.83(13) . . . . ? 
C9 C1 C12 O2 -107.17(18) . . . . ? 
C2 C1 C12 O2 133.68(17) . . . . ? 
C8 C1 C12 O2 6.7(2) . . . . ? 
C9 C1 C12 O3 71.58(14) . . . . ? 
C2 C1 C12 O3 -47.57(16) . . . . ? 
C8 C1 C12 O3 -174.57(12) . . . . ? 
C9 C5 C14 C15 -66.44(17) . . . . ? 
C4 C5 C14 C15 55.45(17) . . . . ? 
C6 C5 C14 C15 174.99(14) . . . . ? 
C5 C14 C15 C16 -116.28(18) . . . . ? 
C18 Si1 C19 C24 35.50(15) . . . . ? 
C17 Si1 C19 C24 155.06(13) . . . . ? 
C2 Si1 C19 C24 -84.88(14) . . . . ? 
C18 Si1 C19 C20 -148.32(12) . . . . ? 
C17 Si1 C19 C20 -28.76(14) . . . . ? 
C2 Si1 C19 C20 91.30(13) . . . . ? 
C24 C19 C20 C21 1.1(2) . . . . ? 
Si1 C19 C20 C21 -175.24(12) . . . . ? 
C19 C20 C21 C22 -0.3(3) . . . . ? 
C20 C21 C22 C23 -0.6(3) . . . . ? 
C21 C22 C23 C24 0.6(3) . . . . ? 
C22 C23 C24 C19 0.3(3) . . . . ? 
C20 C19 C24 C23 -1.1(2) . . . . ? 
Si1 C19 C24 C23 175.17(13) . . . . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max     .195 
_refine_diff_density_min    -.167 
_refine_diff_density_rms     .040