# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_d250213_0m
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H36 N4 Si'
_chemical_formula_sum            'C39 H36 N4 Si'
_chemical_formula_weight         588.81

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'
N N 0.0061 0.0033 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.265(2)
_cell_length_b                   11.375(3)
_cell_length_c                   17.895(4)
_cell_angle_alpha                105.856(9)
_cell_angle_beta                 99.890(9)
_cell_angle_gamma                94.670(10)
_cell_volume                     1579.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2861
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      22.98

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9786
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23873
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         27.75
_reflns_number_total             7321
_reflns_number_gt                4659
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  
'OLEX2 (Dolomanov, 2009), SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Platon, Ortep'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7321
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.25166(7) 1.26304(5) 0.35582(3) 0.01385(14) Uani 1 1 d . . .
N17 N 0.6797(2) 0.96076(18) 0.23391(10) 0.0284(5) Uani 1 1 d . . .
N19 N 0.3806(2) 0.60389(17) 0.16825(10) 0.0243(4) Uani 1 1 d . . .
N21 N 0.6526(2) 0.98985(17) 0.43986(10) 0.0257(4) Uani 1 1 d . . .
N23 N 0.3558(2) 0.64524(17) 0.36799(10) 0.0253(4) Uani 1 1 d . . .
C1 C 0.4069(3) 0.83816(18) 0.24408(11) 0.0152(4) Uani 1 1 d . . .
C2 C 0.3962(3) 0.85535(18) 0.33646(11) 0.0156(4) Uani 1 1 d . . .
C3 C 0.2366(3) 0.92345(19) 0.34426(11) 0.0146(4) Uani 1 1 d . . .
H3 H 0.236(2) 0.9593(17) 0.4007(11) 0.016(5) Uiso 1 1 d . . .
C4 C 0.0916(3) 0.83035(18) 0.29358(11) 0.0143(4) Uani 1 1 d . . .
C5 C -0.0276(3) 0.76287(19) 0.31796(12) 0.0187(5) Uani 1 1 d . . .
H5 H -0.025(2) 0.7788(18) 0.3743(11) 0.018(5) Uiso 1 1 d . . .
C6 C -0.1423(3) 0.6771(2) 0.26071(12) 0.0198(5) Uani 1 1 d . . .
H6 H -0.225(3) 0.6271(19) 0.2750(11) 0.021(6) Uiso 1 1 d . . .
C7 C -0.1394(3) 0.65469(18) 0.17870(11) 0.0174(5) Uani 1 1 d . . .
C8 C -0.2562(3) 0.5626(2) 0.12045(12) 0.0216(5) Uani 1 1 d . . .
H8 H -0.340(3) 0.519(2) 0.1389(11) 0.027(6) Uiso 1 1 d . . .
C9 C -0.2540(3) 0.5392(2) 0.04139(13) 0.0229(5) Uani 1 1 d . . .
H9 H -0.335(3) 0.473(2) -0.0013(13) 0.038(7) Uiso 1 1 d . . .
C10 C -0.1341(3) 0.60717(19) 0.01748(12) 0.0201(5) Uani 1 1 d . . .
H10 H -0.135(3) 0.5931(18) -0.0375(12) 0.022(6) Uiso 1 1 d . . .
C11 C -0.0200(3) 0.69700(19) 0.07156(11) 0.0184(5) Uani 1 1 d . . .
H11 H 0.063(2) 0.7436(18) 0.0546(10) 0.012(5) Uiso 1 1 d . . .
C12 C -0.0179(2) 0.72340(18) 0.15387(11) 0.0144(4) Uani 1 1 d . . .
C13 C 0.0982(2) 0.81267(18) 0.21440(11) 0.0133(4) Uani 1 1 d . . .
C14 C 0.2496(3) 0.89818(18) 0.21327(10) 0.0138(4) Uani 1 1 d . . .
C15 C 0.2532(2) 1.00061(18) 0.28891(10) 0.0141(4) Uani 1 1 d . . .
C16 C 0.5612(3) 0.9061(2) 0.23831(11) 0.0184(5) Uani 1 1 d . . .
C18 C 0.3964(3) 0.7062(2) 0.20094(11) 0.0168(5) Uani 1 1 d . . .
C20 C 0.5430(3) 0.93171(19) 0.39271(11) 0.0174(5) Uani 1 1 d . . .
C22 C 0.3749(3) 0.7367(2) 0.35403(11) 0.0176(5) Uani 1 1 d . . .
C24 C 0.2543(2) 1.11263(18) 0.27824(10) 0.0138(4) Uani 1 1 d . . .
C25 C 0.2574(2) 1.09006(18) 0.19200(10) 0.0142(4) Uani 1 1 d . . .
C26 C 0.2629(3) 1.1853(2) 0.14884(12) 0.0171(5) Uani 1 1 d . . .
H26A H 0.206(3) 1.258(2) 0.1733(11) 0.022(6) Uiso 1 1 d . . .
H26B H 0.378(3) 1.2184(19) 0.1539(11) 0.024(6) Uiso 1 1 d . . .
C27 C 0.1832(3) 1.1275(2) 0.06126(12) 0.0201(5) Uani 1 1 d . . .
H27A H 0.202(2) 1.1843(18) 0.0332(11) 0.015(5) Uiso 1 1 d . . .
H27B H 0.061(3) 1.104(2) 0.0554(12) 0.031(6) Uiso 1 1 d . . .
C28 C 0.2514(3) 1.01077(19) 0.02607(11) 0.0164(4) Uani 1 1 d . . .
C29 C 0.2784(3) 0.9807(2) -0.05096(11) 0.0192(5) Uani 1 1 d . . .
H29 H 0.254(3) 1.039(2) -0.0819(12) 0.031(6) Uiso 1 1 d . . .
C30 C 0.3392(3) 0.8721(2) -0.08285(12) 0.0215(5) Uani 1 1 d . . .
H30 H 0.362(3) 0.8556(19) -0.1343(12) 0.025(6) Uiso 1 1 d . . .
C31 C 0.3740(3) 0.7929(2) -0.03765(12) 0.0223(5) Uani 1 1 d . . .
H31 H 0.416(3) 0.713(2) -0.0592(12) 0.033(6) Uiso 1 1 d . . .
C32 C 0.3469(3) 0.8213(2) 0.03930(11) 0.0193(5) Uani 1 1 d . . .
H32 H 0.373(2) 0.7611(18) 0.0689(10) 0.011(5) Uiso 1 1 d . . .
C33 C 0.2852(2) 0.93038(18) 0.07219(11) 0.0150(4) Uani 1 1 d . . .
C34 C 0.2601(2) 0.96940(18) 0.15391(10) 0.0146(4) Uani 1 1 d . . .
C35 C 0.0922(3) 1.35107(19) 0.31502(11) 0.0165(5) Uani 1 1 d . . .
H35 H 0.152(2) 1.3984(18) 0.2853(11) 0.017(5) Uiso 1 1 d . . .
C36 C -0.0649(3) 1.2707(2) 0.26105(14) 0.0249(5) Uani 1 1 d . . .
H36A H -0.041(3) 1.203(2) 0.2161(13) 0.038(7) Uiso 1 1 d . . .
H36B H -0.142(3) 1.324(2) 0.2373(13) 0.041(7) Uiso 1 1 d . . .
H36C H -0.131(3) 1.226(2) 0.2908(13) 0.045(7) Uiso 1 1 d . . .
C37 C 0.0453(3) 1.4520(2) 0.38087(13) 0.0221(5) Uani 1 1 d . . .
H37A H 0.146(3) 1.5081(19) 0.4211(11) 0.018(5) Uiso 1 1 d . . .
H37B H -0.021(3) 1.4166(18) 0.4140(11) 0.018(5) Uiso 1 1 d . . .
H37C H -0.025(3) 1.505(2) 0.3578(11) 0.024(6) Uiso 1 1 d . . .
C38 C 0.4646(3) 1.35476(19) 0.38279(11) 0.0155(4) Uani 1 1 d . . .
H38 H 0.450(3) 1.433(2) 0.4227(11) 0.024(6) Uiso 1 1 d . . .
C39 C 0.5236(3) 1.3880(2) 0.31369(13) 0.0211(5) Uani 1 1 d . . .
H39A H 0.440(3) 1.427(2) 0.2817(12) 0.032(6) Uiso 1 1 d . . .
H39B H 0.630(3) 1.443(2) 0.3345(12) 0.028(6) Uiso 1 1 d . . .
H39C H 0.552(2) 1.3081(19) 0.2749(11) 0.021(5) Uiso 1 1 d . . .
C40 C 0.5959(3) 1.2919(2) 0.42271(14) 0.0238(5) Uani 1 1 d . . .
H40A H 0.565(3) 1.272(2) 0.4692(13) 0.032(6) Uiso 1 1 d . . .
H40B H 0.711(3) 1.346(2) 0.4427(13) 0.038(7) Uiso 1 1 d . . .
H40C H 0.617(3) 1.216(2) 0.3864(12) 0.029(6) Uiso 1 1 d . . .
C41 C 0.2073(3) 1.21883(19) 0.44536(11) 0.0162(5) Uani 1 1 d . . .
H41 H 0.292(3) 1.1613(18) 0.4553(11) 0.020(6) Uiso 1 1 d . . .
C42 C 0.2443(3) 1.3261(2) 0.52255(12) 0.0201(5) Uani 1 1 d . . .
H42A H 0.159(3) 1.3814(18) 0.5207(11) 0.016(5) Uiso 1 1 d . . .
H42B H 0.355(3) 1.377(2) 0.5318(12) 0.034(7) Uiso 1 1 d . . .
H42C H 0.242(2) 1.2924(18) 0.5713(11) 0.018(5) Uiso 1 1 d . . .
C43 C 0.0337(3) 1.1493(2) 0.43335(13) 0.0212(5) Uani 1 1 d . . .
H43A H -0.052(3) 1.210(2) 0.4354(12) 0.034(7) Uiso 1 1 d . . .
H43B H 0.024(3) 1.1097(19) 0.4774(12) 0.025(6) Uiso 1 1 d . . .
H43C H -0.003(3) 1.085(2) 0.3809(13) 0.029(6) Uiso 1 1 d . . .

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 0.0137(3) 0.0125(3) 0.0147(3) 0.0027(2) 0.0032(2) 0.0016(2)
N17 0.0255(12) 0.0344(12) 0.0262(10) 0.0121(9) 0.0039(9) 0.0002(10)
N19 0.0281(12) 0.0196(11) 0.0248(9) 0.0046(8) 0.0054(8) 0.0063(9)
N21 0.0248(12) 0.0282(12) 0.0232(10) 0.0097(9) 0.0008(8) -0.0013(9)
N23 0.0291(12) 0.0225(11) 0.0261(10) 0.0105(9) 0.0043(8) 0.0049(9)
C1 0.0182(12) 0.0143(11) 0.0145(9) 0.0056(8) 0.0047(8) 0.0031(9)
C2 0.0178(12) 0.0131(11) 0.0159(9) 0.0060(8) 0.0012(8) 0.0008(9)
C3 0.0184(12) 0.0142(11) 0.0128(9) 0.0052(8) 0.0046(8) 0.0041(9)
C4 0.0166(12) 0.0108(11) 0.0166(10) 0.0050(8) 0.0039(8) 0.0035(9)
C5 0.0214(13) 0.0179(12) 0.0187(11) 0.0067(9) 0.0071(9) 0.0035(10)
C6 0.0177(12) 0.0181(12) 0.0259(11) 0.0082(9) 0.0087(9) -0.0002(10)
C7 0.0174(12) 0.0119(11) 0.0219(10) 0.0041(9) 0.0023(9) 0.0026(9)
C8 0.0177(13) 0.0165(12) 0.0288(12) 0.0040(10) 0.0059(10) -0.0004(10)
C9 0.0203(13) 0.0148(12) 0.0281(12) 0.0003(10) 0.0010(10) 0.0001(10)
C10 0.0250(13) 0.0156(12) 0.0184(10) 0.0033(9) 0.0026(9) 0.0047(10)
C11 0.0199(13) 0.0164(12) 0.0191(10) 0.0065(9) 0.0020(9) 0.0027(10)
C12 0.0128(11) 0.0122(11) 0.0181(10) 0.0055(8) 0.0013(8) 0.0024(9)
C13 0.0127(11) 0.0121(11) 0.0177(10) 0.0073(8) 0.0036(8) 0.0049(9)
C14 0.0173(12) 0.0130(11) 0.0112(9) 0.0039(8) 0.0023(8) 0.0022(9)
C15 0.0149(11) 0.0141(11) 0.0118(9) 0.0014(8) 0.0027(8) 0.0022(9)
C16 0.0211(13) 0.0184(12) 0.0174(10) 0.0069(9) 0.0044(9) 0.0055(10)
C18 0.0168(12) 0.0182(12) 0.0178(10) 0.0083(9) 0.0046(8) 0.0036(9)
C20 0.0208(13) 0.0162(12) 0.0167(10) 0.0070(9) 0.0040(9) 0.0025(10)
C22 0.0164(12) 0.0194(12) 0.0156(10) 0.0041(9) 0.0010(8) 0.0034(10)
C24 0.0102(11) 0.0174(12) 0.0142(9) 0.0059(8) 0.0012(8) 0.0024(9)
C25 0.0109(11) 0.0157(11) 0.0156(9) 0.0053(8) 0.0012(8) 0.0012(9)
C26 0.0188(13) 0.0142(12) 0.0195(10) 0.0070(9) 0.0033(9) 0.0039(10)
C27 0.0241(14) 0.0224(13) 0.0155(10) 0.0107(9) 0.0011(9) 0.0019(10)
C28 0.0142(11) 0.0171(12) 0.0163(10) 0.0047(8) 0.0010(8) -0.0014(9)
C29 0.0177(12) 0.0239(13) 0.0157(10) 0.0089(9) -0.0002(9) -0.0026(10)
C30 0.0184(13) 0.0282(14) 0.0135(10) 0.0020(9) 0.0030(9) -0.0074(10)
C31 0.0238(13) 0.0188(13) 0.0196(11) -0.0008(9) 0.0052(9) -0.0033(10)
C32 0.0242(13) 0.0153(12) 0.0166(10) 0.0032(9) 0.0039(9) -0.0033(10)
C33 0.0128(11) 0.0152(11) 0.0155(10) 0.0040(8) 0.0020(8) -0.0026(9)
C34 0.0147(11) 0.0154(11) 0.0139(9) 0.0059(8) 0.0019(8) 0.0005(9)
C35 0.0137(11) 0.0154(12) 0.0213(10) 0.0057(9) 0.0052(9) 0.0029(9)
C36 0.0168(13) 0.0285(14) 0.0259(12) 0.0056(11) -0.0018(10) 0.0045(11)
C37 0.0232(14) 0.0179(13) 0.0277(12) 0.0078(10) 0.0078(10) 0.0078(11)
C38 0.0162(12) 0.0124(11) 0.0168(10) 0.0021(9) 0.0040(8) 0.0009(9)
C39 0.0191(13) 0.0197(13) 0.0240(11) 0.0055(10) 0.0061(10) -0.0013(11)
C40 0.0178(13) 0.0308(15) 0.0229(12) 0.0092(11) 0.0024(10) 0.0027(11)
C41 0.0164(12) 0.0142(11) 0.0175(10) 0.0026(8) 0.0054(8) 0.0018(9)
C42 0.0198(13) 0.0198(13) 0.0180(11) 0.0015(9) 0.0041(9) 0.0013(11)
C43 0.0198(13) 0.0222(13) 0.0227(11) 0.0082(10) 0.0066(10) -0.0006(10)

_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 C38 1.885(2) . ?
Si1 C35 1.886(2) . ?
Si1 C41 1.888(2) . ?
Si1 C24 1.890(2) . ?
N17 C16 1.143(3) . ?
N19 C18 1.136(2) . ?
N21 C20 1.142(3) . ?
N23 C22 1.140(3) . ?
C1 C16 1.470(3) . ?
C1 C18 1.476(3) . ?
C1 C14 1.602(3) . ?
C1 C2 1.630(2) . ?
C2 C22 1.471(3) . ?
C2 C20 1.474(3) . ?
C2 C3 1.591(3) . ?
C3 C15 1.508(3) . ?
C3 C4 1.508(3) . ?
C3 H3 0.981(18) . ?
C4 C13 1.387(2) . ?
C4 C5 1.399(3) . ?
C5 C6 1.367(3) . ?
C5 H5 0.971(18) . ?
C6 C7 1.424(3) . ?
C6 H6 0.97(2) . ?
C7 C8 1.417(3) . ?
C7 C12 1.426(3) . ?
C8 C9 1.370(3) . ?
C8 H8 0.97(2) . ?
C9 C10 1.402(3) . ?
C9 H9 1.01(2) . ?
C10 C11 1.363(3) . ?
C10 H10 0.951(19) . ?
C11 C12 1.417(3) . ?
C11 H11 0.97(2) . ?
C12 C13 1.417(3) . ?
C13 C14 1.528(3) . ?
C14 C34 1.511(3) . ?
C14 C15 1.520(2) . ?
C15 C24 1.339(3) . ?
C24 C25 1.499(2) . ?
C25 C34 1.359(3) . ?
C25 C26 1.495(3) . ?
C26 C27 1.528(3) . ?
C26 H26A 1.01(2) . ?
C26 H26B 0.97(2) . ?
C27 C28 1.505(3) . ?
C27 H27A 0.938(19) . ?
C27 H27B 1.01(2) . ?
C28 C29 1.388(3) . ?
C28 C33 1.404(3) . ?
C29 C30 1.385(3) . ?
C29 H29 0.98(2) . ?
C30 C31 1.381(3) . ?
C30 H30 0.944(19) . ?
C31 C32 1.387(3) . ?
C31 H31 1.00(2) . ?
C32 C33 1.398(3) . ?
C32 H32 0.988(18) . ?
C33 C34 1.464(2) . ?
C35 C37 1.532(3) . ?
C35 C36 1.532(3) . ?
C35 H35 1.010(19) . ?
C36 H36A 1.01(2) . ?
C36 H36B 1.03(2) . ?
C36 H36C 1.03(2) . ?
C37 H37A 1.04(2) . ?
C37 H37B 1.01(2) . ?
C37 H37C 0.99(2) . ?
C38 C40 1.530(3) . ?
C38 C39 1.531(3) . ?
C38 H38 1.01(2) . ?
C39 H39A 1.02(2) . ?
C39 H39B 0.99(2) . ?
C39 H39C 1.05(2) . ?
C40 H40A 0.99(2) . ?
C40 H40B 1.04(3) . ?
C40 H40C 0.97(2) . ?
C41 C43 1.532(3) . ?
C41 C42 1.538(3) . ?
C41 H41 1.02(2) . ?
C42 H42A 0.99(2) . ?
C42 H42B 1.00(3) . ?
C42 H42C 1.048(19) . ?
C43 H43A 1.03(2) . ?
C43 H43B 1.02(2) . ?
C43 H43C 1.00(2) . ?

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
C38 Si1 C35 110.64(10) . . ?
C38 Si1 C41 108.63(9) . . ?
C35 Si1 C41 113.78(9) . . ?
C38 Si1 C24 108.57(9) . . ?
C35 Si1 C24 109.45(9) . . ?
C41 Si1 C24 105.55(9) . . ?
C16 C1 C18 109.98(16) . . ?
C16 C1 C14 110.63(16) . . ?
C18 C1 C14 112.44(16) . . ?
C16 C1 C2 110.90(16) . . ?
C18 C1 C2 110.42(15) . . ?
C14 C1 C2 102.28(14) . . ?
C22 C2 C20 107.78(16) . . ?
C22 C2 C3 111.12(17) . . ?
C20 C2 C3 110.42(17) . . ?
C22 C2 C1 112.37(16) . . ?
C20 C2 C1 112.99(16) . . ?
C3 C2 C1 102.14(14) . . ?
C15 C3 C4 98.87(15) . . ?
C15 C3 C2 99.46(15) . . ?
C4 C3 C2 105.75(16) . . ?
C15 C3 H3 122.9(11) . . ?
C4 C3 H3 118.3(12) . . ?
C2 C3 H3 109.0(11) . . ?
C13 C4 C5 122.66(19) . . ?
C13 C4 C3 108.81(17) . . ?
C5 C4 C3 128.39(18) . . ?
C6 C5 C4 117.96(19) . . ?
C6 C5 H5 123.4(12) . . ?
C4 C5 H5 118.7(12) . . ?
C5 C6 C7 121.4(2) . . ?
C5 C6 H6 120.7(12) . . ?
C7 C6 H6 117.9(12) . . ?
C8 C7 C6 120.53(19) . . ?
C8 C7 C12 118.88(18) . . ?
C6 C7 C12 120.58(19) . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 121.7(12) . . ?
C7 C8 H8 117.1(12) . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9 122.7(13) . . ?
C10 C9 H9 117.8(13) . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.1(13) . . ?
C9 C10 H10 119.7(13) . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 120.7(11) . . ?
C12 C11 H11 118.4(11) . . ?
C13 C12 C11 124.90(19) . . ?
C13 C12 C7 116.78(17) . . ?
C11 C12 C7 118.32(19) . . ?
C4 C13 C12 120.57(18) . . ?
C4 C13 C14 106.38(17) . . ?
C12 C13 C14 132.95(16) . . ?
C34 C14 C15 102.00(15) . . ?
C34 C14 C13 125.62(17) . . ?
C15 C14 C13 99.39(14) . . ?
C34 C14 C1 119.67(16) . . ?
C15 C14 C1 98.50(14) . . ?
C13 C14 C1 105.52(15) . . ?
C24 C15 C3 146.89(17) . . ?
C24 C15 C14 113.51(16) . . ?
C3 C15 C14 99.17(15) . . ?
N17 C16 C1 178.7(2) . . ?
N19 C18 C1 176.7(2) . . ?
N21 C20 C2 176.0(2) . . ?
N23 C22 C2 178.8(2) . . ?
C15 C24 C25 104.20(16) . . ?
C15 C24 Si1 126.90(14) . . ?
C25 C24 Si1 128.90(15) . . ?
C34 C25 C26 120.66(17) . . ?
C34 C25 C24 112.83(17) . . ?
C26 C25 C24 126.48(17) . . ?
C25 C26 C27 109.93(18) . . ?
C25 C26 H26A 111.2(11) . . ?
C27 C26 H26A 110.6(11) . . ?
C25 C26 H26B 109.1(12) . . ?
C27 C26 H26B 109.7(11) . . ?
H26A C26 H26B 106.3(17) . . ?
C28 C27 C26 111.57(18) . . ?
C28 C27 H27A 109.6(11) . . ?
C26 C27 H27A 109.4(12) . . ?
C28 C27 H27B 106.7(12) . . ?
C26 C27 H27B 109.8(12) . . ?
H27A C27 H27B 109.8(17) . . ?
C29 C28 C33 119.86(19) . . ?
C29 C28 C27 121.35(18) . . ?
C33 C28 C27 118.79(17) . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 121.1(12) . . ?
C28 C29 H29 118.3(12) . . ?
C31 C30 C29 119.83(19) . . ?
C31 C30 H30 120.9(13) . . ?
C29 C30 H30 119.1(13) . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 121.8(12) . . ?
C32 C31 H31 117.9(12) . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 117.0(10) . . ?
C33 C32 H32 122.5(10) . . ?
C32 C33 C28 118.86(17) . . ?
C32 C33 C34 123.82(18) . . ?
C28 C33 C34 117.27(17) . . ?
C25 C34 C33 121.29(17) . . ?
C25 C34 C14 107.31(16) . . ?
C33 C34 C14 131.16(17) . . ?
C37 C35 C36 109.85(18) . . ?
C37 C35 Si1 111.94(14) . . ?
C36 C35 Si1 114.72(16) . . ?
C37 C35 H35 103.9(11) . . ?
C36 C35 H35 111.0(11) . . ?
Si1 C35 H35 104.8(11) . . ?
C35 C36 H36A 112.9(13) . . ?
C35 C36 H36B 110.8(14) . . ?
H36A C36 H36B 108.5(17) . . ?
C35 C36 H36C 112.3(13) . . ?
H36A C36 H36C 104.9(18) . . ?
H36B C36 H36C 107.2(18) . . ?
C35 C37 H37A 114.0(11) . . ?
C35 C37 H37B 112.1(11) . . ?
H37A C37 H37B 105.2(15) . . ?
C35 C37 H37C 110.3(11) . . ?
H37A C37 H37C 108.5(17) . . ?
H37B C37 H37C 106.2(16) . . ?
C40 C38 C39 109.29(18) . . ?
C40 C38 Si1 112.50(15) . . ?
C39 C38 Si1 114.51(15) . . ?
C40 C38 H38 108.6(12) . . ?
C39 C38 H38 108.8(12) . . ?
Si1 C38 H38 102.7(12) . . ?
C38 C39 H39A 114.5(12) . . ?
C38 C39 H39B 108.7(12) . . ?
H39A C39 H39B 110.7(18) . . ?
C38 C39 H39C 109.2(11) . . ?
H39A C39 H39C 108.3(16) . . ?
H39B C39 H39C 105.1(16) . . ?
C38 C40 H40A 112.1(13) . . ?
C38 C40 H40B 112.5(13) . . ?
H40A C40 H40B 106.5(17) . . ?
C38 C40 H40C 112.4(13) . . ?
H40A C40 H40C 108.5(18) . . ?
H40B C40 H40C 104.3(18) . . ?
C43 C41 C42 110.28(17) . . ?
C43 C41 Si1 114.40(14) . . ?
C42 C41 Si1 114.30(15) . . ?
C43 C41 H41 108.1(12) . . ?
C42 C41 H41 104.0(11) . . ?
Si1 C41 H41 104.9(10) . . ?
C41 C42 H42A 109.4(11) . . ?
C41 C42 H42B 113.1(12) . . ?
H42A C42 H42B 107.9(18) . . ?
C41 C42 H42C 110.2(11) . . ?
H42A C42 H42C 108.5(15) . . ?
H42B C42 H42C 107.6(17) . . ?
C41 C43 H43A 109.6(13) . . ?
C41 C43 H43B 111.6(12) . . ?
H43A C43 H43B 106.6(16) . . ?
C41 C43 H43C 113.7(12) . . ?
H43A C43 H43C 105.7(17) . . ?
H43B C43 H43C 109.2(17) . . ?

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
C16 C1 C2 C22 -123.49(19) . . . . ?
C18 C1 C2 C22 -1.3(2) . . . . ?
C14 C1 C2 C22 118.54(18) . . . . ?
C16 C1 C2 C20 -1.3(2) . . . . ?
C18 C1 C2 C20 120.91(19) . . . . ?
C14 C1 C2 C20 -119.23(18) . . . . ?
C16 C1 C2 C3 117.36(18) . . . . ?
C18 C1 C2 C3 -120.47(18) . . . . ?
C14 C1 C2 C3 -0.61(19) . . . . ?
C22 C2 C3 C15 -154.35(16) . . . . ?
C20 C2 C3 C15 86.10(18) . . . . ?
C1 C2 C3 C15 -34.33(18) . . . . ?
C22 C2 C3 C4 -52.3(2) . . . . ?
C20 C2 C3 C4 -171.82(15) . . . . ?
C1 C2 C3 C4 67.76(18) . . . . ?
C15 C3 C4 C13 31.63(19) . . . . ?
C2 C3 C4 C13 -70.89(19) . . . . ?
C15 C3 C4 C5 -152.6(2) . . . . ?
C2 C3 C4 C5 104.8(2) . . . . ?
C13 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C6 -175.76(19) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C5 C6 C7 C8 178.0(2) . . . . ?
C5 C6 C7 C12 -1.3(3) . . . . ?
C6 C7 C8 C9 -179.4(2) . . . . ?
C12 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C13 178.3(2) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C8 C7 C12 C13 -178.76(18) . . . . ?
C6 C7 C12 C13 0.5(3) . . . . ?
C8 C7 C12 C11 0.4(3) . . . . ?
C6 C7 C12 C11 179.68(18) . . . . ?
C5 C4 C13 C12 -0.2(3) . . . . ?
C3 C4 C13 C12 175.84(17) . . . . ?
C5 C4 C13 C14 -177.05(18) . . . . ?
C3 C4 C13 C14 -1.0(2) . . . . ?
C11 C12 C13 C4 -178.94(18) . . . . ?
C7 C12 C13 C4 0.2(3) . . . . ?
C11 C12 C13 C14 -3.0(3) . . . . ?
C7 C12 C13 C14 176.11(19) . . . . ?
C4 C13 C14 C34 -141.95(18) . . . . ?
C12 C13 C14 C34 41.7(3) . . . . ?
C4 C13 C14 C15 -29.76(19) . . . . ?
C12 C13 C14 C15 153.9(2) . . . . ?
C4 C13 C14 C1 71.86(17) . . . . ?
C12 C13 C14 C1 -104.5(2) . . . . ?
C16 C1 C14 C34 25.9(2) . . . . ?
C18 C1 C14 C34 -97.5(2) . . . . ?
C2 C1 C14 C34 144.02(16) . . . . ?
C16 C1 C14 C15 -83.23(17) . . . . ?
C18 C1 C14 C15 153.37(16) . . . . ?
C2 C1 C14 C15 34.93(18) . . . . ?
C16 C1 C14 C13 174.48(14) . . . . ?
C18 C1 C14 C13 51.09(19) . . . . ?
C2 C1 C14 C13 -67.35(17) . . . . ?
C4 C3 C15 C24 122.1(3) . . . . ?
C2 C3 C15 C24 -130.2(3) . . . . ?
C4 C3 C15 C14 -48.75(17) . . . . ?
C2 C3 C15 C14 58.98(17) . . . . ?
C34 C14 C15 C24 3.6(2) . . . . ?
C13 C14 C15 C24 -126.08(18) . . . . ?
C1 C14 C15 C24 126.53(18) . . . . ?
C34 C14 C15 C3 178.17(16) . . . . ?
C13 C14 C15 C3 48.47(17) . . . . ?
C1 C14 C15 C3 -58.92(17) . . . . ?
C18 C1 C16 N17 150(9) . . . . ?
C14 C1 C16 N17 25(9) . . . . ?
C2 C1 C16 N17 -87(9) . . . . ?
C16 C1 C18 N19 -171(4) . . . . ?
C14 C1 C18 N19 -47(4) . . . . ?
C2 C1 C18 N19 66(4) . . . . ?
C22 C2 C20 N21 -55(3) . . . . ?
C3 C2 C20 N21 67(3) . . . . ?
C1 C2 C20 N21 -179(100) . . . . ?
C20 C2 C22 N23 117(11) . . . . ?
C3 C2 C22 N23 -4(11) . . . . ?
C1 C2 C22 N23 -118(11) . . . . ?
C3 C15 C24 C25 -172.1(3) . . . . ?
C14 C15 C24 C25 -1.9(2) . . . . ?
C3 C15 C24 Si1 7.7(5) . . . . ?
C14 C15 C24 Si1 177.85(14) . . . . ?
C38 Si1 C24 C15 106.11(19) . . . . ?
C35 Si1 C24 C15 -133.03(19) . . . . ?
C41 Si1 C24 C15 -10.2(2) . . . . ?
C38 Si1 C24 C25 -74.15(19) . . . . ?
C35 Si1 C24 C25 46.7(2) . . . . ?
C41 Si1 C24 C25 169.54(17) . . . . ?
C15 C24 C25 C34 -0.7(2) . . . . ?
Si1 C24 C25 C34 179.47(15) . . . . ?
C15 C24 C25 C26 -178.7(2) . . . . ?
Si1 C24 C25 C26 1.5(3) . . . . ?
C34 C25 C26 C27 29.4(3) . . . . ?
C24 C25 C26 C27 -152.75(19) . . . . ?
C25 C26 C27 C28 -49.9(2) . . . . ?
C26 C27 C28 C29 -142.5(2) . . . . ?
C26 C27 C28 C33 38.7(3) . . . . ?
C33 C28 C29 C30 -0.3(3) . . . . ?
C27 C28 C29 C30 -179.2(2) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C31 C32 C33 C28 -0.1(3) . . . . ?
C31 C32 C33 C34 -177.3(2) . . . . ?
C29 C28 C33 C32 0.4(3) . . . . ?
C27 C28 C33 C32 179.32(19) . . . . ?
C29 C28 C33 C34 177.80(18) . . . . ?
C27 C28 C33 C34 -3.3(3) . . . . ?
C26 C25 C34 C33 6.2(3) . . . . ?
C24 C25 C34 C33 -171.88(17) . . . . ?
C26 C25 C34 C14 -178.88(18) . . . . ?
C24 C25 C34 C14 3.0(2) . . . . ?
C32 C33 C34 C25 156.4(2) . . . . ?
C28 C33 C34 C25 -20.8(3) . . . . ?
C32 C33 C34 C14 -17.1(3) . . . . ?
C28 C33 C34 C14 165.6(2) . . . . ?
C15 C14 C34 C25 -3.8(2) . . . . ?
C13 C14 C34 C25 107.1(2) . . . . ?
C1 C14 C34 C25 -110.95(19) . . . . ?
C15 C14 C34 C33 170.4(2) . . . . ?
C13 C14 C34 C33 -78.6(3) . . . . ?
C1 C14 C34 C33 63.3(3) . . . . ?
C38 Si1 C35 C37 -77.97(17) . . . . ?
C41 Si1 C35 C37 44.65(18) . . . . ?
C24 Si1 C35 C37 162.44(15) . . . . ?
C38 Si1 C35 C36 155.99(15) . . . . ?
C41 Si1 C35 C36 -81.40(17) . . . . ?
C24 Si1 C35 C36 36.40(18) . . . . ?
C35 Si1 C38 C40 175.13(14) . . . . ?
C41 Si1 C38 C40 49.56(17) . . . . ?
C24 Si1 C38 C40 -64.75(16) . . . . ?
C35 Si1 C38 C39 -59.29(17) . . . . ?
C41 Si1 C38 C39 175.15(15) . . . . ?
C24 Si1 C38 C39 60.84(17) . . . . ?
C38 Si1 C41 C43 176.93(15) . . . . ?
C35 Si1 C41 C43 53.22(18) . . . . ?
C24 Si1 C41 C43 -66.81(17) . . . . ?
C38 Si1 C41 C42 48.44(18) . . . . ?
C35 Si1 C41 C42 -75.27(18) . . . . ?
C24 Si1 C41 C42 164.70(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.75
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 952131'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_d201212_0ma
_audit_creation_date             2013-07-24
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C41 H34 Cl2 N2 O2 Si), 2(C4 H8 O2)'
_chemical_formula_sum            'C90 H84 Cl4 N4 O8 Si2'
_chemical_formula_weight         1547.59
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.094(7)
_cell_length_b                   17.545(6)
_cell_length_c                   24.430(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.452(5)
_cell_angle_gamma                90
_cell_volume                     7960(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.47
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.4429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0858 after correction.
The Ratio of minimum to maximum transmission is 0.5947.
The \l/2 correction factor is 0.0000.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_recrystallization_method 'EtOAc, hexane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_exptl_special_details           
; 
 multiple twinned crystal, poorly diffracting
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.689
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9907
_diffrn_reflns_point_group_measured_fraction_full 0.689
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.342
_diffrn_reflns_theta_min         1.597
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.689
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8219
_reflns_number_total             9907
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.589
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9907
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.2916
_refine_ls_R_factor_gt           0.2692
_refine_ls_restrained_S_all      3.587
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.1500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6166
_refine_ls_wR_factor_ref         0.6271
_refine_special_details          
;
 Refined as a 2-component twin (BASF.28) as no reasonable matrix could be
found for the other twin components. The isopropyl groups and two heavily
disordered solvent molecules had to be refined with restraint geometry.Data
set too poor to refineatoms anisotropically with the exception of Si and
Cl atoms. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1-C1 = Si1-C36 = Si1-C33 = Si1-C39
 1.88 with sigma of 0.02
 C36-C38
 1.54 with sigma of 0.02
 Si1A-C1A = Si1A-C36A = Si1A-C39A = Si1A-C33A
 1.88 with sigma of 0.02
 O56-C54 = O56A-C54A
 1.2 with sigma of 0.02
 O53A-C54A = O53-C54
 1.3 with sigma of 0.02
 C52A-C51A = C52-C51
 1.52 with sigma of 0.02
 C55A-C54A = C55-C54
 1.44 with sigma of 0.02
 C35-C33 = C33-C34 = C41-C39 = C40-C39 = C36-C37
 1.54 with sigma of 0.02
 C41A-C39A = C40A-C39A = C33A-C35A = C34A-C33A = C36A-C37A = C36A-C38A
 1.54 with sigma of 0.02
 Si1-C35
 2.86 with sigma of 0.04
 Si1-C34
 2.86 with sigma of 0.04
 Si1-C38
 2.86 with sigma of 0.04
 Si1-C37
 2.86 with sigma of 0.04
 Si1-C40
 2.86 with sigma of 0.04
 Si1-C41
 2.86 with sigma of 0.04
3.a Ternary CH refined with riding coordinates:
 C33(H33), C36(H36), C39(H39), C3A(H3A), C33A(H33A), C36A(H36A), C39A(H39A)
3.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C52A(H52C,H52D)
3.c Me refined with riding coordinates:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C38A(H38D,H38E,H38F), C41A(H41D,
 H41E,H41F), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C51A(H51D,H51E,H51F),
 C55A(H55D,H55E,H55F)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A),
  C10A(H10A), C11A(H11A), C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A),
 C22A(H22A), C23A(H23A)
3.e Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F), C37A(H37D,H37E,H37F),
 C40A(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Cl1 Cl -0.0070(4) 0.8178(3) 0.1608(4) 0.103(3) Uani 1 1 d . . . . .
Cl2 Cl -0.0377(5) 0.7584(6) 0.0283(4) 0.138(4) Uani 1 1 d . . . . .
Si1 Si -0.1477(3) 0.5329(3) 0.1090(3) 0.0553(17) Uani 1 1 d D . . . .
O1 O 0.0592(11) 0.6379(13) 0.0309(9) 0.111(6) Uiso 1 1 d . . . . .
O2 O 0.1329(9) 0.7522(10) 0.2396(7) 0.081(5) Uiso 1 1 d . . . . .
N1 N 0.2118(9) 0.5399(11) 0.1135(7) 0.062(5) Uiso 1 1 d . . . . .
N2 N 0.2497(8) 0.6044(9) 0.2633(6) 0.049(4) Uiso 1 1 d . . . . .
C1 C -0.0594(8) 0.5742(10) 0.1601(6) 0.038(4) Uiso 1 1 d D . . . .
C2 C 0.0051(8) 0.5617(10) 0.1599(6) 0.033(4) Uiso 1 1 d . . . . .
C3 C 0.0458(9) 0.5287(11) 0.1263(8) 0.042(4) Uiso 1 1 d . . . . .
H3 H 0.029(9) 0.525(10) 0.077(7) 0.051 Uiso 1 1 d . U . . .
C4 C 0.0856(8) 0.4707(9) 0.1704(6) 0.030(4) Uiso 1 1 d . . . . .
C5 C 0.1147(10) 0.3975(12) 0.1606(8) 0.051(5) Uiso 1 1 d . . . . .
H5 H 0.1080 0.3775 0.1170 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1490(10) 0.3587(12) 0.2083(8) 0.050(5) Uiso 1 1 d . . . . .
H6 H 0.1688 0.3032 0.2028 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1628(9) 0.3829(10) 0.2673(7) 0.041(4) Uiso 1 1 d . . . . .
C8 C 0.1990(13) 0.3372(16) 0.3166(10) 0.080(7) Uiso 1 1 d . . . . .
H8 H 0.2213 0.2837 0.3098 0.095 Uiso 1 1 calc R U . . .
C9 C 0.2078(17) 0.358(2) 0.3745(13) 0.106(9) Uiso 1 1 d . . . . .
H9 H 0.2333 0.3196 0.4113 0.128 Uiso 1 1 calc R U . . .
C10 C 0.1805(12) 0.4345(14) 0.3835(10) 0.069(6) Uiso 1 1 d . . . . .
H10 H 0.1899 0.4560 0.4272 0.082 Uiso 1 1 calc R U . . .
C11 C 0.1443(9) 0.4747(11) 0.3352(7) 0.043(4) Uiso 1 1 d . . . . .
H11 H 0.1193 0.5274 0.3402 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1368(9) 0.4526(10) 0.2785(6) 0.033(4) Uiso 1 1 d . . . . .
C13 C 0.0975(8) 0.4968(9) 0.2258(6) 0.029(4) Uiso 1 1 d . . . . .
C14 C 0.0668(8) 0.5818(10) 0.2178(6) 0.032(4) Uiso 1 1 d . . . . .
C15 C 0.0267(9) 0.6139(10) 0.2537(7) 0.035(4) Uiso 1 1 d . . . . .
C16 C 0.0532(9) 0.6562(11) 0.3099(7) 0.040(4) Uiso 1 1 d . . . . .
C17 C 0.1288(11) 0.6650(12) 0.3441(8) 0.058(5) Uiso 1 1 d . . . . .
H17 H 0.1675 0.6407 0.3282 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1510(14) 0.7020(16) 0.3939(10) 0.083(7) Uiso 1 1 d . . . . .
H18 H 0.2070 0.7184 0.4138 0.099 Uiso 1 1 calc R U . . .
C19 C 0.1017(14) 0.7230(17) 0.4253(11) 0.087(8) Uiso 1 1 d . . . . .
H19 H 0.1220 0.7412 0.4710 0.104 Uiso 1 1 calc R U . . .
C20 C 0.0274(13) 0.7171(15) 0.3909(10) 0.074(6) Uiso 1 1 d . . . . .
H20 H -0.0109 0.7409 0.4074 0.089 Uiso 1 1 calc R U . . .
C21 C 0.0012(10) 0.6786(11) 0.3323(7) 0.046(5) Uiso 1 1 d . . . . .
C22 C -0.0685(9) 0.6759(10) 0.2986(7) 0.040(4) Uiso 1 1 d . . . . .
H22 H -0.1068 0.7013 0.3144 0.048 Uiso 1 1 calc R U . . .
C23 C -0.0936(9) 0.6402(10) 0.2424(7) 0.039(4) Uiso 1 1 d . . . . .
H23 H -0.1507 0.6363 0.2166 0.047 Uiso 1 1 calc R U . . .
C24 C -0.0463(9) 0.6112(10) 0.2210(6) 0.034(4) Uiso 1 1 d . . . . .
C25 C 0.1000(10) 0.5951(11) 0.1287(7) 0.044(4) Uiso 1 1 d . . . . .
C26 C 0.0613(11) 0.6497(13) 0.0785(9) 0.058(5) Uiso 1 1 d . . . . .
C27 C 0.0188(13) 0.7184(15) 0.0906(10) 0.074(7) Uiso 1 1 d . . . . .
C28 C 0.0360(12) 0.7406(14) 0.1426(9) 0.065(6) Uiso 1 1 d . . . . .
C29 C 0.0993(12) 0.7122(14) 0.1943(9) 0.064(6) Uiso 1 1 d . . . . .
C30 C 0.1176(9) 0.6301(10) 0.1950(7) 0.036(4) Uiso 1 1 d . . . . .
C31 C 0.1632(9) 0.5688(10) 0.1223(6) 0.034(4) Uiso 1 1 d . . . . .
C32 C 0.1942(10) 0.6174(10) 0.2334(7) 0.041(4) Uiso 1 1 d . . . . .
C33 C -0.1684(17) 0.5943(15) 0.0398(10) 0.116(10) Uiso 1 1 d D . . . .
H33 H -0.2207 0.5708 0.0121 0.140 Uiso 1 1 calc R U . . .
C34 C -0.192(2) 0.6758(16) 0.0512(16) 0.155(15) Uiso 1 1 d D . . . .
H34A H -0.2058 0.6745 0.0904 0.232 Uiso 1 1 calc R U . . .
H34B H -0.2393 0.6936 0.0130 0.232 Uiso 1 1 calc R U . . .
H34C H -0.1484 0.7159 0.0582 0.232 Uiso 1 1 calc R U . . .
C35 C -0.1224(19) 0.564(2) 0.0056(13) 0.136(12) Uiso 1 1 d D . . . .
H35A H -0.0723 0.5403 0.0369 0.204 Uiso 1 1 calc R U . . .
H35B H -0.1104 0.6111 -0.0185 0.204 Uiso 1 1 calc R U . . .
H35C H -0.1524 0.5203 -0.0257 0.204 Uiso 1 1 calc R U . . .
C36 C -0.1203(15) 0.4363(12) 0.0905(11) 0.134(12) Uiso 1 1 d D . . . .
H36 H -0.0800 0.4445 0.0712 0.161 Uiso 1 1 calc R U . . .
C37 C -0.1870(15) 0.3946(16) 0.0439(12) 0.108(9) Uiso 1 1 d D . . . .
H37A H -0.2204 0.3711 0.0660 0.162 Uiso 1 1 calc R U . . .
H37B H -0.1686 0.3487 0.0231 0.162 Uiso 1 1 calc R U . . .
H37C H -0.2186 0.4352 0.0102 0.162 Uiso 1 1 calc R U . . .
C38 C -0.0856(16) 0.3884(15) 0.1489(11) 0.102(9) Uiso 1 1 d D . . . .
H38A H -0.0294 0.4047 0.1715 0.154 Uiso 1 1 calc R U . . .
H38B H -0.0889 0.3279 0.1379 0.154 Uiso 1 1 calc R U . . .
H38C H -0.1146 0.3992 0.1778 0.154 Uiso 1 1 calc R U . . .
C39 C -0.2291(11) 0.532(2) 0.1291(11) 0.134(12) Uiso 1 1 d D . . . .
H39 H -0.2295 0.5902 0.1447 0.160 Uiso 1 1 calc R U . . .
C40 C -0.212(2) 0.485(3) 0.1871(16) 0.178(18) Uiso 1 1 d D . . . .
H40A H -0.1751 0.4385 0.1886 0.267 Uiso 1 1 calc R U . . .
H40B H -0.2619 0.4607 0.1877 0.267 Uiso 1 1 calc R U . . .
H40C H -0.1876 0.5215 0.2255 0.267 Uiso 1 1 calc R U . . .
C41 C -0.2977(13) 0.531(2) 0.0704(12) 0.114(10) Uiso 1 1 d D . . . .
H41A H -0.2828 0.5466 0.0333 0.171 Uiso 1 1 calc R U . . .
H41B H -0.3368 0.5720 0.0737 0.171 Uiso 1 1 calc R U . . .
H41C H -0.3212 0.4743 0.0632 0.171 Uiso 1 1 calc R U . . .
Cl1A Cl 0.5746(4) 0.4439(3) 0.3420(3) 0.080(2) Uani 1 1 d . . . . .
Cl2A Cl 0.6473(6) 0.5106(3) 0.4729(4) 0.122(3) Uani 1 1 d . . . . .
Si1A Si 0.4799(3) 0.7398(3) 0.3935(3) 0.0640(19) Uani 1 1 d D . . . .
O1A O 0.7532(8) 0.6274(9) 0.4777(6) 0.068(4) Uiso 1 1 d . . . . .
O2A O 0.6527(6) 0.5078(7) 0.2717(5) 0.042(3) Uiso 1 1 d . . . . .
N1A N 0.8403(8) 0.7170(9) 0.3987(6) 0.045(4) Uiso 1 1 d . . . . .
N2A N 0.7409(7) 0.6579(8) 0.2454(6) 0.040(3) Uiso 1 1 d . . . . .
C1A C 0.5258(9) 0.6924(10) 0.3478(7) 0.045(5) Uiso 1 1 d D . . . .
C2A C 0.5907(9) 0.6996(10) 0.3501(7) 0.040(4) Uiso 1 1 d . . . . .
C3A C 0.6611(9) 0.7360(10) 0.3800(7) 0.036(4) Uiso 1 1 d . . . . .
H3A H 0.6715 0.7584 0.4241 0.043 Uiso 1 1 calc R U . . .
C4A C 0.6638(8) 0.7934(9) 0.3350(6) 0.025(3) Uiso 1 1 d . . . . .
C5A C 0.6956(9) 0.8604(10) 0.3382(7) 0.033(4) Uiso 1 1 d . . . . .
H5A H 0.7280 0.8832 0.3813 0.040 Uiso 1 1 calc R U . . .
C6A C 0.6886(9) 0.9026(10) 0.2874(7) 0.036(4) Uiso 1 1 d . . . . .
H6A H 0.7172 0.9557 0.2911 0.043 Uiso 1 1 calc R U . . .
C7A C 0.6461(8) 0.8760(9) 0.2346(6) 0.033(4) Uiso 1 1 d . . . . .
C8A C 0.6330(9) 0.9211(11) 0.1819(7) 0.040(4) Uiso 1 1 d . . . . .
H8A H 0.6605 0.9751 0.1864 0.048 Uiso 1 1 calc R U . . .
C9A C 0.5882(9) 0.8990(10) 0.1275(7) 0.040(4) Uiso 1 1 d . . . . .
H9A H 0.5810 0.9331 0.0889 0.048 Uiso 1 1 calc R U . . .
C10A C 0.5503(9) 0.8285(11) 0.1228(7) 0.043(4) Uiso 1 1 d . . . . .
H10A H 0.5120 0.8100 0.0803 0.051 Uiso 1 1 calc R U . . .
C11A C 0.5621(9) 0.7862(10) 0.1704(6) 0.034(4) Uiso 1 1 d . . . . .
H11A H 0.5345 0.7322 0.1644 0.041 Uiso 1 1 calc R U . . .
C12A C 0.6048(8) 0.8050(9) 0.2244(6) 0.031(4) Uiso 1 1 d . . . . .
C13A C 0.6214(8) 0.7641(9) 0.2792(6) 0.027(4) Uiso 1 1 d . . . . .
C14A C 0.6002(9) 0.6794(10) 0.2920(7) 0.038(4) Uiso 1 1 d . . . . .
C15A C 0.5266(9) 0.6440(10) 0.2540(7) 0.036(4) Uiso 1 1 d . . . . .
C16A C 0.5005(8) 0.6086(9) 0.2008(6) 0.030(4) Uiso 1 1 d . . . . .
C17A C 0.5426(9) 0.5920(10) 0.1643(6) 0.034(4) Uiso 1 1 d . . . . .
H17A H 0.5979 0.6108 0.1797 0.040 Uiso 1 1 calc R U . . .
C18A C 0.5144(9) 0.5542(10) 0.1124(7) 0.040(4) Uiso 1 1 d . . . . .
H18A H 0.5474 0.5426 0.0873 0.048 Uiso 1 1 calc R U . . .
C19A C 0.4411(9) 0.5295(10) 0.0906(7) 0.041(4) Uiso 1 1 d . . . . .
H19A H 0.4190 0.5015 0.0481 0.049 Uiso 1 1 calc R U . . .
C20A C 0.4004(11) 0.5397(12) 0.1202(8) 0.056(5) Uiso 1 1 d . . . . .
H20A H 0.3457 0.5187 0.1030 0.067 Uiso 1 1 calc R U . . .
C21A C 0.4288(11) 0.5799(12) 0.1773(8) 0.053(5) Uiso 1 1 d . . . . .
C22A C 0.3860(11) 0.5917(11) 0.2124(8) 0.051(5) Uiso 1 1 d . . . . .
H22A H 0.3314 0.5705 0.1964 0.061 Uiso 1 1 calc R U . . .
C23A C 0.4119(10) 0.6277(11) 0.2631(7) 0.045(5) Uiso 1 1 d . . . . .
H23A H 0.3777 0.6361 0.2876 0.054 Uiso 1 1 calc R U . . .
C24A C 0.4834(9) 0.6560(10) 0.2869(7) 0.037(4) Uiso 1 1 d . . . . .
C25A C 0.7095(11) 0.6665(12) 0.3772(8) 0.056(5) Uiso 1 1 d . . . . .
C26A C 0.7162(11) 0.6156(12) 0.4272(8) 0.055(5) Uiso 1 1 d . . . . .
C27A C 0.6611(13) 0.5488(15) 0.4138(10) 0.075(7) Uiso 1 1 d . . . . .
C28A C 0.6313(12) 0.5184(13) 0.3584(9) 0.062(6) Uiso 1 1 d . . . . .
C29A C 0.6535(9) 0.5466(11) 0.3109(7) 0.040(4) Uiso 1 1 d . . . . .
C30A C 0.6718(9) 0.6321(10) 0.3125(7) 0.034(4) Uiso 1 1 d . . . . .
C31A C 0.7851(10) 0.6932(11) 0.3902(7) 0.045(5) Uiso 1 1 d . . . . .
C32A C 0.7125(8) 0.6460(9) 0.2743(6) 0.025(3) Uiso 1 1 d . . . . .
C33A C 0.5547(9) 0.7822(10) 0.4574(7) 0.057(5) Uiso 1 1 d D . . . .
H33A H 0.5883 0.8143 0.4395 0.068 Uiso 1 1 calc R U . . .
C34A C 0.6032(13) 0.7230(14) 0.5002(10) 0.083(7) Uiso 1 1 d D . . . .
H34D H 0.5724 0.6922 0.5215 0.125 Uiso 1 1 calc R U . . .
H34E H 0.6487 0.7515 0.5338 0.125 Uiso 1 1 calc R U . . .
H34F H 0.6229 0.6829 0.4758 0.125 Uiso 1 1 calc R U . . .
C35A C 0.5299(14) 0.8377(14) 0.4939(10) 0.084(7) Uiso 1 1 d D . . . .
H35D H 0.5188 0.8930 0.4720 0.126 Uiso 1 1 calc R U . . .
H35E H 0.5720 0.8437 0.5379 0.126 Uiso 1 1 calc R U . . .
H35F H 0.4811 0.8159 0.4977 0.126 Uiso 1 1 calc R U . . .
C36A C 0.4239(10) 0.8163(10) 0.3419(8) 0.060(5) Uiso 1 1 d D . . . .
H36A H 0.3824 0.7879 0.3048 0.072 Uiso 1 1 calc R U . . .
C37A C 0.3858(18) 0.860(2) 0.3772(14) 0.129(11) Uiso 1 1 d D . . . .
H37D H 0.3414 0.8251 0.3788 0.193 Uiso 1 1 calc R U . . .
H37E H 0.3649 0.9136 0.3554 0.193 Uiso 1 1 calc R U . . .
H37F H 0.4242 0.8703 0.4221 0.193 Uiso 1 1 calc R U . . .
C38A C 0.4676(12) 0.8670(13) 0.3165(10) 0.073(6) Uiso 1 1 d D . . . .
H38D H 0.5201 0.8790 0.3510 0.109 Uiso 1 1 calc R U . . .
H38E H 0.4389 0.9204 0.3007 0.109 Uiso 1 1 calc R U . . .
H38F H 0.4748 0.8376 0.2798 0.109 Uiso 1 1 calc R U . . .
C39A C 0.4098(13) 0.6774(16) 0.4050(13) 0.105(9) Uiso 1 1 d D . . . .
H39A H 0.3991 0.6498 0.3625 0.126 Uiso 1 1 calc R U . . .
C40A C 0.456(2) 0.608(2) 0.4376(19) 0.172(17) Uiso 1 1 d D . . . .
H40D H 0.4422 0.5586 0.4084 0.259 Uiso 1 1 calc R U . . .
H40E H 0.4462 0.5956 0.4775 0.259 Uiso 1 1 calc R U . . .
H40F H 0.5131 0.6214 0.4497 0.259 Uiso 1 1 calc R U . . .
C41A C 0.340(3) 0.643(5) 0.407(3) 0.29(4) Uiso 1 1 d D . . . .
H41D H 0.3100 0.6160 0.3645 0.441 Uiso 1 1 calc R U . . .
H41E H 0.3080 0.6887 0.4147 0.441 Uiso 1 1 calc R U . . .
H41F H 0.3538 0.6014 0.4422 0.441 Uiso 1 1 calc R U . . .
O53 O 0.7036(12) 0.2825(14) 0.3700(9) 0.124(7) Uiso 1 1 d D . . . .
O56 O 0.8057(12) 0.2297(13) 0.3673(9) 0.114(6) Uiso 1 1 d D . . . .
C51 C 0.6442(14) 0.240(2) 0.4340(12) 0.104(9) Uiso 1 1 d D . . . .
H51A H 0.6049 0.1960 0.4126 0.156 Uiso 1 1 calc R U . . .
H51B H 0.6196 0.2962 0.4203 0.156 Uiso 1 1 calc R U . . .
H51C H 0.6620 0.2351 0.4820 0.156 Uiso 1 1 calc R U . . .
C52 C 0.7082(15) 0.232(2) 0.4163(13) 0.110(10) Uiso 1 1 d D . . . .
H52A H 0.7576 0.2437 0.4546 0.132 Uiso 1 1 calc R U . . .
H52B H 0.7109 0.1737 0.4021 0.132 Uiso 1 1 calc R U . . .
C54 C 0.763(2) 0.280(3) 0.361(2) 0.23(3) Uiso 1 1 d D . . . .
C55 C 0.749(3) 0.321(3) 0.3066(19) 0.19(2) Uiso 1 1 d D . . . .
H55A H 0.6960 0.3044 0.2744 0.287 Uiso 1 1 calc R U . . .
H55B H 0.7899 0.3075 0.2893 0.287 Uiso 1 1 calc R U . . .
H55C H 0.7490 0.3822 0.3147 0.287 Uiso 1 1 calc R U . . .
O53A O 0.896(2) 0.467(3) 0.4216(18) 0.234(16) Uiso 1 1 d D . . . .
O56A O 0.8044(10) 0.5309(13) 0.3859(8) 0.104(6) Uiso 1 1 d D . . . .
C51A C 1.0135(18) 0.511(3) 0.417(2) 0.183(18) Uiso 1 1 d D . . . .
H51D H 1.0360 0.5462 0.3920 0.275 Uiso 1 1 calc R U . . .
H51E H 1.0302 0.4520 0.4169 0.275 Uiso 1 1 calc R U . . .
H51F H 1.0329 0.5314 0.4630 0.275 Uiso 1 1 calc R U . . .
C52A C 0.9317(17) 0.516(2) 0.3902(14) 0.118(11) Uiso 1 1 d D . . . .
H52C H 0.9155 0.5750 0.3913 0.142 Uiso 1 1 calc R U . . .
H52D H 0.9130 0.4984 0.3440 0.142 Uiso 1 1 calc R U . . .
C54A C 0.830(3) 0.478(4) 0.419(4) 0.35(5) Uiso 1 1 d D . . . .
C55A C 0.812(2) 0.421(2) 0.4542(17) 0.153(14) Uiso 1 1 d D . . . .
H55D H 0.8292 0.3646 0.4452 0.229 Uiso 1 1 calc R U . . .
H55E H 0.7543 0.4206 0.4428 0.229 Uiso 1 1 calc R U . . .
H55F H 0.8398 0.4339 0.5011 0.229 Uiso 1 1 calc R U . . .

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
Cl1 0.080(5) 0.030(3) 0.209(8) 0.028(4) 0.067(5) 0.031(3)
Cl2 0.132(7) 0.157(8) 0.150(7) 0.111(6) 0.081(6) 0.112(7)
Si1 0.040(3) 0.028(3) 0.086(4) -0.022(3) 0.011(3) 0.005(2)
Cl1A 0.120(5) 0.022(3) 0.138(5) 0.008(3) 0.095(4) -0.011(3)
Cl2A 0.260(10) 0.032(3) 0.145(6) 0.018(4) 0.156(7) 0.002(5)
Si1A 0.077(4) 0.020(3) 0.130(5) -0.023(3) 0.079(4) -0.018(3)

_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
Cl1 C28 1.75(2) . ?
Cl2 C27 1.67(2) . ?
Si1 C1 1.883(13) . ?
Si1 C33 1.912(17) . ?
Si1 C36 1.889(18) . ?
Si1 C39 1.878(18) . ?
O1 C26 1.17(2) . ?
O2 C29 1.27(2) . ?
N1 C31 1.19(2) . ?
N2 C32 1.10(2) . ?
C1 C2 1.32(2) . ?
C1 C24 1.55(2) . ?
C2 C3 1.48(2) . ?
C2 C14 1.52(2) . ?
C3 H3 1.13(16) . ?
C3 C4 1.48(2) . ?
C3 C25 1.58(3) . ?
C4 C5 1.47(3) . ?
C4 C13 1.36(2) . ?
C5 H5 1.0800 . ?
C5 C6 1.30(2) . ?
C6 H6 1.0800 . ?
C6 C7 1.43(2) . ?
C7 C8 1.40(3) . ?
C7 C12 1.40(2) . ?
C8 H8 1.0800 . ?
C8 C9 1.40(4) . ?
C9 H9 1.0800 . ?
C9 C10 1.50(4) . ?
C10 H10 1.0800 . ?
C10 C11 1.33(3) . ?
C11 H11 1.0800 . ?
C11 C12 1.39(2) . ?
C12 C13 1.45(2) . ?
C13 C14 1.60(2) . ?
C14 C15 1.51(2) . ?
C14 C30 1.58(2) . ?
C15 C16 1.47(2) . ?
C15 C24 1.38(2) . ?
C16 C17 1.44(3) . ?
C16 C21 1.41(2) . ?
C17 H17 1.0800 . ?
C17 C18 1.30(3) . ?
C18 H18 1.0800 . ?
C18 C19 1.51(4) . ?
C19 H19 1.0800 . ?
C19 C20 1.41(3) . ?
C20 H20 1.0800 . ?
C20 C21 1.49(3) . ?
C21 C22 1.33(2) . ?
C22 H22 1.0800 . ?
C22 C23 1.41(2) . ?
C23 H23 1.0800 . ?
C23 C24 1.35(2) . ?
C25 C26 1.52(3) . ?
C25 C30 1.64(2) . ?
C25 C31 1.42(2) . ?
C26 C27 1.57(3) . ?
C27 C28 1.24(3) . ?
C28 C29 1.50(3) . ?
C29 C30 1.49(3) . ?
C30 C32 1.48(2) . ?
C33 H33 1.0900 . ?
C33 C34 1.566(19) . ?
C33 C35 1.556(18) . ?
C34 H34A 1.0899 . ?
C34 H34B 1.0899 . ?
C34 H34C 1.0899 . ?
C35 H35A 1.0899 . ?
C35 H35B 1.0899 . ?
C35 H35C 1.0899 . ?
C36 H36 1.0900 . ?
C36 C37 1.570(18) . ?
C36 C38 1.571(18) . ?
C37 H37A 1.0899 . ?
C37 H37B 1.0899 . ?
C37 H37C 1.0899 . ?
C38 H38A 1.0899 . ?
C38 H38B 1.0899 . ?
C38 H38C 1.0899 . ?
C39 H39 1.0900 . ?
C39 C40 1.567(19) . ?
C39 C41 1.564(18) . ?
C40 H40A 1.0900 . ?
C40 H40B 1.0900 . ?
C40 H40C 1.0900 . ?
C41 H41A 1.0899 . ?
C41 H41B 1.0899 . ?
C41 H41C 1.0899 . ?
Cl1A C28A 1.68(2) . ?
Cl2A C27A 1.71(2) . ?
Si1A C1A 1.891(14) . ?
Si1A C33A 1.861(14) . ?
Si1A C36A 1.890(15) . ?
Si1A C39A 1.887(18) . ?
O1A C26A 1.19(2) . ?
O2A C29A 1.171(19) . ?
N1A C31A 1.13(2) . ?
N2A C32A 1.086(17) . ?
C1A C2A 1.29(2) . ?
C1A C24A 1.54(2) . ?
C2A C3A 1.47(2) . ?
C2A C14A 1.54(2) . ?
C3A H3A 1.0900 . ?
C3A C4A 1.51(2) . ?
C3A C25A 1.58(3) . ?
C4A C5A 1.33(2) . ?
C4A C13A 1.40(2) . ?
C5A H5A 1.0800 . ?
C5A C6A 1.41(2) . ?
C6A H6A 1.0800 . ?
C6A C7A 1.33(2) . ?
C7A C8A 1.45(2) . ?
C7A C12A 1.46(2) . ?
C8A H8A 1.0800 . ?
C8A C9A 1.35(2) . ?
C9A H9A 1.0800 . ?
C9A C10A 1.43(3) . ?
C10A H10A 1.0800 . ?
C10A C11A 1.32(2) . ?
C11A H11A 1.0800 . ?
C11A C12A 1.31(2) . ?
C12A C13A 1.44(2) . ?
C13A C14A 1.61(2) . ?
C14A C15A 1.55(2) . ?
C14A C30A 1.57(2) . ?
C15A C16A 1.35(2) . ?
C15A C24A 1.40(2) . ?
C16A C17A 1.47(2) . ?
C16A C21A 1.42(2) . ?
C17A H17A 1.0800 . ?
C17A C18A 1.35(2) . ?
C18A H18A 1.0800 . ?
C18A C19A 1.43(2) . ?
C19A H19A 1.0800 . ?
C19A C20A 1.29(3) . ?
C20A H20A 1.0800 . ?
C20A C21A 1.47(3) . ?
C21A C22A 1.44(3) . ?
C22A H22A 1.0800 . ?
C22A C23A 1.31(2) . ?
C23A H23A 1.0800 . ?
C23A C24A 1.42(2) . ?
C25A C26A 1.48(3) . ?
C25A C30A 1.59(2) . ?
C25A C31A 1.50(3) . ?
C26A C27A 1.56(3) . ?
C27A C28A 1.36(3) . ?
C28A C29A 1.48(3) . ?
C29A C30A 1.54(2) . ?
C30A C32A 1.48(2) . ?
C33A H33A 1.0900 . ?
C33A C34A 1.531(17) . ?
C33A C35A 1.525(17) . ?
C34A H34D 1.0899 . ?
C34A H34E 1.0899 . ?
C34A H34F 1.0899 . ?
C35A H35D 1.0899 . ?
C35A H35E 1.0899 . ?
C35A H35F 1.0899 . ?
C36A H36A 1.0900 . ?
C36A C37A 1.552(18) . ?
C36A C38A 1.539(17) . ?
C37A H37D 1.0899 . ?
C37A H37E 1.0899 . ?
C37A H37F 1.0899 . ?
C38A H38D 1.0899 . ?
C38A H38E 1.0899 . ?
C38A H38F 1.0899 . ?
C39A H39A 1.0900 . ?
C39A C40A 1.554(19) . ?
C39A C41A 1.53(2) . ?
C40A H40D 1.0899 . ?
C40A H40E 1.0899 . ?
C40A H40F 1.0899 . ?
C41A H41D 1.0900 . ?
C41A H41E 1.0900 . ?
C41A H41F 1.0900 . ?
O53 C52 1.41(3) . ?
O53 C54 1.299(19) . ?
O56 C54 1.200(19) . ?
C51 H51A 1.0900 . ?
C51 H51B 1.0900 . ?
C51 H51C 1.0900 . ?
C51 C52 1.513(18) . ?
C52 H52A 1.0900 . ?
C52 H52B 1.0900 . ?
C54 C55 1.441(19) . ?
C55 H55A 1.0900 . ?
C55 H55B 1.0900 . ?
C55 H55C 1.0900 . ?
O53A C52A 1.50(5) . ?
O53A C54A 1.31(2) . ?
O56A C54A 1.212(19) . ?
C51A H51D 1.0900 . ?
C51A H51E 1.0900 . ?
C51A H51F 1.0900 . ?
C51A C52A 1.522(19) . ?
C52A H52C 1.0900 . ?
C52A H52D 1.0900 . ?
C54A C55A 1.457(19) . ?
C55A H55D 1.0900 . ?
C55A H55E 1.0900 . ?
C55A H55F 1.0900 . ?

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
C1 Si1 C33 101.6(12) . . ?
C1 Si1 C36 102.5(10) . . ?
C36 Si1 C33 106.2(12) . . ?
C39 Si1 C1 121.6(11) . . ?
C39 Si1 C33 108.5(13) . . ?
C39 Si1 C36 114.8(16) . . ?
C2 C1 Si1 127.9(13) . . ?
C2 C1 C24 105.5(12) . . ?
C24 C1 Si1 124.7(11) . . ?
C1 C2 C3 145.1(15) . . ?
C1 C2 C14 114.3(14) . . ?
C3 C2 C14 100.3(13) . . ?
C2 C3 H3 128(9) . . ?
C2 C3 C25 102.1(14) . . ?
C4 C3 C2 97.2(13) . . ?
C4 C3 H3 127(9) . . ?
C4 C3 C25 107.9(14) . . ?
C25 C3 H3 90(9) . . ?
C5 C4 C3 128.5(14) . . ?
C13 C4 C3 109.6(14) . . ?
C13 C4 C5 121.8(14) . . ?
C4 C5 H5 122.6 . . ?
C6 C5 C4 114.8(17) . . ?
C6 C5 H5 122.6 . . ?
C5 C6 H6 117.1 . . ?
C5 C6 C7 125.7(19) . . ?
C7 C6 H6 117.1 . . ?
C8 C7 C6 122.4(19) . . ?
C12 C7 C6 121.0(16) . . ?
C12 C7 C8 116.5(17) . . ?
C7 C8 H8 118.5 . . ?
C7 C8 C9 123(3) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 118(3) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 H10 121.5 . . ?
C11 C10 C9 117(2) . . ?
C11 C10 H10 121.5 . . ?
C10 C11 H11 118.3 . . ?
C10 C11 C12 123.4(19) . . ?
C12 C11 H11 118.3 . . ?
C7 C12 C13 114.4(14) . . ?
C11 C12 C7 122.2(15) . . ?
C11 C12 C13 123.3(15) . . ?
C4 C13 C12 122.1(15) . . ?
C4 C13 C14 106.2(12) . . ?
C12 C13 C14 131.5(13) . . ?
C2 C14 C13 92.1(12) . . ?
C2 C14 C30 101.6(12) . . ?
C15 C14 C2 101.5(13) . . ?
C15 C14 C13 123.0(13) . . ?
C15 C14 C30 124.3(14) . . ?
C30 C14 C13 105.9(12) . . ?
C16 C15 C14 130.5(14) . . ?
C24 C15 C14 109.7(13) . . ?
C24 C15 C16 118.9(15) . . ?
C17 C16 C15 121.4(16) . . ?
C21 C16 C15 116.6(15) . . ?
C21 C16 C17 121.5(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 123(2) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 122.2 . . ?
C20 C19 C18 116(2) . . ?
C20 C19 H19 122.2 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 121(2) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 117.3(17) . . ?
C22 C21 C16 120.9(16) . . ?
C22 C21 C20 121.0(18) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(17) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(16) . . ?
C24 C23 H23 120.0 . . ?
C15 C24 C1 108.8(13) . . ?
C23 C24 C1 130.1(14) . . ?
C23 C24 C15 121.0(15) . . ?
C3 C25 C30 101.5(13) . . ?
C26 C25 C3 107.6(14) . . ?
C26 C25 C30 114.5(15) . . ?
C31 C25 C3 113.0(16) . . ?
C31 C25 C26 108.6(15) . . ?
C31 C25 C30 111.6(13) . . ?
O1 C26 C25 120(2) . . ?
O1 C26 C27 121(2) . . ?
C25 C26 C27 118.6(17) . . ?
C26 C27 Cl2 112.4(16) . . ?
C28 C27 Cl2 129(2) . . ?
C28 C27 C26 118(2) . . ?
C27 C28 Cl1 122.0(19) . . ?
C27 C28 C29 125(2) . . ?
C29 C28 Cl1 112.7(15) . . ?
O2 C29 C28 123(2) . . ?
O2 C29 C30 118.8(18) . . ?
C30 C29 C28 117.3(18) . . ?
C14 C30 C25 102.9(12) . . ?
C29 C30 C14 109.4(15) . . ?
C29 C30 C25 113.2(14) . . ?
C32 C30 C14 110.5(13) . . ?
C32 C30 C25 110.5(13) . . ?
C32 C30 C29 110.2(15) . . ?
N1 C31 C25 172.7(19) . . ?
N2 C32 C30 176(2) . . ?
Si1 C33 H33 99.7 . . ?
C34 C33 Si1 109.6(17) . . ?
C34 C33 H33 99.7 . . ?
C35 C33 Si1 108.1(17) . . ?
C35 C33 H33 99.7 . . ?
C35 C33 C34 134(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36 108.5 . . ?
C37 C36 Si1 110.1(17) . . ?
C37 C36 H36 108.5 . . ?
C37 C36 C38 112(2) . . ?
C38 C36 Si1 109.4(16) . . ?
C38 C36 H36 108.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39 102.1 . . ?
C40 C39 Si1 109.3(19) . . ?
C40 C39 H39 102.1 . . ?
C41 C39 Si1 108.1(16) . . ?
C41 C39 H39 102.0 . . ?
C41 C39 C40 129(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33A Si1A C1A 104.6(8) . . ?
C33A Si1A C36A 111.1(9) . . ?
C33A Si1A C39A 121.1(12) . . ?
C36A Si1A C1A 102.7(8) . . ?
C39A Si1A C1A 113.2(12) . . ?
C39A Si1A C36A 102.9(11) . . ?
C2A C1A Si1A 130.1(14) . . ?
C2A C1A C24A 105.0(13) . . ?
C24A C1A Si1A 122.5(12) . . ?
C1A C2A C3A 146.2(17) . . ?
C1A C2A C14A 114.6(14) . . ?
C3A C2A C14A 97.1(14) . . ?
C2A C3A H3A 115.7 . . ?
C2A C3A C4A 103.0(12) . . ?
C2A C3A C25A 97.7(14) . . ?
C4A C3A H3A 115.6 . . ?
C4A C3A C25A 107.0(13) . . ?
C25A C3A H3A 115.7 . . ?
C5A C4A C3A 134.4(14) . . ?
C5A C4A C13A 118.9(14) . . ?
C13A C4A C3A 106.6(13) . . ?
C4A C5A H5A 119.0 . . ?
C4A C5A C6A 122.0(14) . . ?
C6A C5A H5A 119.0 . . ?
C5A C6A H6A 120.6 . . ?
C7A C6A C5A 118.9(16) . . ?
C7A C6A H6A 120.6 . . ?
C6A C7A C8A 120.1(16) . . ?
C6A C7A C12A 125.1(14) . . ?
C8A C7A C12A 114.5(13) . . ?
C7A C8A H8A 118.5 . . ?
C9A C8A C7A 123.1(17) . . ?
C9A C8A H8A 118.5 . . ?
C8A C9A H9A 121.2 . . ?
C8A C9A C10A 117.6(16) . . ?
C10A C9A H9A 121.2 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.1(16) . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 117.5 . . ?
C12A C11A C10A 124.9(17) . . ?
C12A C11A H11A 117.5 . . ?
C11A C12A C7A 119.7(14) . . ?
C11A C12A C13A 129.7(16) . . ?
C13A C12A C7A 110.6(12) . . ?
C4A C13A C12A 124.0(14) . . ?
C4A C13A C14A 104.9(12) . . ?
C12A C13A C14A 131.0(13) . . ?
C2A C14A C13A 95.9(13) . . ?
C2A C14A C15A 102.6(13) . . ?
C2A C14A C30A 104.4(12) . . ?
C15A C14A C13A 121.2(13) . . ?
C15A C14A C30A 122.0(15) . . ?
C30A C14A C13A 105.8(13) . . ?
C16A C15A C14A 133.8(15) . . ?
C16A C15A C24A 121.4(15) . . ?
C24A C15A C14A 104.8(13) . . ?
C15A C16A C17A 124.8(15) . . ?
C15A C16A C21A 120.7(15) . . ?
C21A C16A C17A 114.4(14) . . ?
C16A C17A H17A 118.9 . . ?
C18A C17A C16A 122.3(15) . . ?
C18A C17A H17A 118.9 . . ?
C17A C18A H18A 119.9 . . ?
C17A C18A C19A 120.1(16) . . ?
C19A C18A H18A 119.9 . . ?
C18A C19A H19A 119.0 . . ?
C20A C19A C18A 122.1(17) . . ?
C20A C19A H19A 119.0 . . ?
C19A C20A H20A 120.1 . . ?
C19A C20A C21A 119.8(19) . . ?
C21A C20A H20A 120.1 . . ?
C16A C21A C20A 121.2(17) . . ?
C16A C21A C22A 116.8(16) . . ?
C22A C21A C20A 122.0(18) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A C21A 121.3(19) . . ?
C23A C22A H22A 119.3 . . ?
C22A C23A H23A 118.9 . . ?
C22A C23A C24A 122.1(17) . . ?
C24A C23A H23A 118.9 . . ?
C15A C24A C1A 112.3(14) . . ?
C15A C24A C23A 117.6(15) . . ?
C23A C24A C1A 129.8(14) . . ?
C3A C25A C30A 105.6(14) . . ?
C26A C25A C3A 107.2(16) . . ?
C26A C25A C30A 116.9(17) . . ?
C26A C25A C31A 104.3(15) . . ?
C31A C25A C3A 109.8(16) . . ?
C31A C25A C30A 112.9(15) . . ?
O1A C26A C25A 125(2) . . ?
O1A C26A C27A 117.4(18) . . ?
C25A C26A C27A 116.6(17) . . ?
C26A C27A Cl2A 116.7(16) . . ?
C28A C27A Cl2A 122(2) . . ?
C28A C27A C26A 121(2) . . ?
C27A C28A Cl1A 122.9(18) . . ?
C27A C28A C29A 120(2) . . ?
C29A C28A Cl1A 117.0(15) . . ?
O2A C29A C28A 122.4(18) . . ?
O2A C29A C30A 120.9(15) . . ?
C28A C29A C30A 116.5(15) . . ?
C14A C30A C25A 98.5(13) . . ?
C29A C30A C14A 109.1(13) . . ?
C29A C30A C25A 114.3(14) . . ?
C32A C30A C14A 111.9(13) . . ?
C32A C30A C25A 113.4(14) . . ?
C32A C30A C29A 109.2(13) . . ?
N1A C31A C25A 176(2) . . ?
N2A C32A C30A 177.7(18) . . ?
Si1A C33A H33A 107.2 . . ?
C34A C33A Si1A 113.6(14) . . ?
C34A C33A H33A 107.2 . . ?
C35A C33A Si1A 113.9(14) . . ?
C35A C33A H33A 107.2 . . ?
C35A C33A C34A 107.4(17) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
Si1A C36A H36A 107.6 . . ?
C37A C36A Si1A 105.8(16) . . ?
C37A C36A H36A 107.6 . . ?
C38A C36A Si1A 113.2(13) . . ?
C38A C36A H36A 107.6 . . ?
C38A C36A C37A 115(2) . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36A C38A H38D 109.5 . . ?
C36A C38A H38E 109.5 . . ?
C36A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Si1A C39A H39A 90.1 . . ?
C40A C39A Si1A 101(2) . . ?
C40A C39A H39A 90.2 . . ?
C41A C39A Si1A 166(4) . . ?
C41A C39A H39A 90.1 . . ?
C41A C39A C40A 93(4) . . ?
C39A C40A H40D 109.4 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.4 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C54 O53 C52 109(3) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
O53 C52 C51 111(3) . . ?
O53 C52 H52A 109.3 . . ?
O53 C52 H52B 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
O53 C54 C55 105(4) . . ?
O56 C54 O53 131(4) . . ?
O56 C54 C55 112(4) . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54A O53A C52A 124(4) . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C52A C51A H51D 109.5 . . ?
C52A C51A H51E 109.5 . . ?
C52A C51A H51F 109.5 . . ?
O53A C52A C51A 113(3) . . ?
O53A C52A H52C 109.0 . . ?
O53A C52A H52D 109.0 . . ?
C51A C52A H52C 109.0 . . ?
C51A C52A H52D 109.0 . . ?
H52C C52A H52D 107.8 . . ?
O53A C54A C55A 110(3) . . ?
O56A C54A O53A 108(4) . . ?
O56A C54A C55A 141(5) . . ?
C54A C55A H55D 109.5 . . ?
C54A C55A H55E 109.5 . . ?
C54A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?

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
Cl1 C28 C29 O2 -22(3) . . . . ?
Cl1 C28 C29 C30 150.6(16) . . . . ?
Cl2 C27 C28 Cl1 7(4) . . . . ?
Cl2 C27 C28 C29 -165(2) . . . . ?
Si1 C1 C2 C3 12(4) . . . . ?
Si1 C1 C2 C14 -160.7(13) . . . . ?
Si1 C1 C24 C15 161.9(13) . . . . ?
Si1 C1 C24 C23 -20(3) . . . . ?
O1 C26 C27 Cl2 10(3) . . . . ?
O1 C26 C27 C28 -162(2) . . . . ?
O2 C29 C30 C14 92(2) . . . . ?
O2 C29 C30 C25 -153.8(18) . . . . ?
O2 C29 C30 C32 -30(2) . . . . ?
C1 Si1 C36 C37 -175.9(19) . . . . ?
C1 Si1 C36 C38 61(2) . . . . ?
C1 Si1 C39 C40 -61(3) . . . . ?
C1 Si1 C39 C41 154(2) . . . . ?
C1 C2 C3 C4 -118(3) . . . . ?
C1 C2 C3 C25 132(3) . . . . ?
C1 C2 C14 C13 121.4(15) . . . . ?
C1 C2 C14 C15 -2.9(19) . . . . ?
C1 C2 C14 C30 -132.0(15) . . . . ?
C2 C1 C24 C15 -3.0(19) . . . . ?
C2 C1 C24 C23 174.6(18) . . . . ?
C2 C3 C4 C5 153.3(17) . . . . ?
C2 C3 C4 C13 -31.0(17) . . . . ?
C2 C3 C25 C26 -85.0(16) . . . . ?
C2 C3 C25 C30 35.5(15) . . . . ?
C2 C3 C25 C31 155.1(14) . . . . ?
C2 C14 C15 C16 -168.2(17) . . . . ?
C2 C14 C15 C24 0.7(18) . . . . ?
C2 C14 C30 C25 -28.3(15) . . . . ?
C2 C14 C30 C29 92.3(16) . . . . ?
C2 C14 C30 C32 -146.2(14) . . . . ?
C3 C2 C14 C13 -54.4(14) . . . . ?
C3 C2 C14 C15 -178.7(13) . . . . ?
C3 C2 C14 C30 52.3(15) . . . . ?
C3 C4 C5 C6 178.5(17) . . . . ?
C3 C4 C13 C12 -178.7(15) . . . . ?
C3 C4 C13 C14 -3.7(17) . . . . ?
C3 C25 C26 O1 -84(2) . . . . ?
C3 C25 C26 C27 91(2) . . . . ?
C3 C25 C30 C14 -3.6(16) . . . . ?
C3 C25 C30 C29 -121.6(16) . . . . ?
C3 C25 C30 C32 114.3(15) . . . . ?
C4 C3 C25 C26 173.3(15) . . . . ?
C4 C3 C25 C30 -66.2(16) . . . . ?
C4 C3 C25 C31 53.4(18) . . . . ?
C4 C5 C6 C7 -3(3) . . . . ?
C4 C13 C14 C2 35.4(14) . . . . ?
C4 C13 C14 C15 140.6(15) . . . . ?
C4 C13 C14 C30 -67.3(15) . . . . ?
C5 C4 C13 C12 -3(2) . . . . ?
C5 C4 C13 C14 172.3(15) . . . . ?
C5 C6 C7 C8 179(2) . . . . ?
C5 C6 C7 C12 2(3) . . . . ?
C6 C7 C8 C9 -175(2) . . . . ?
C6 C7 C12 C11 174.5(16) . . . . ?
C6 C7 C12 C13 -1(2) . . . . ?
C7 C8 C9 C10 -4(4) . . . . ?
C7 C12 C13 C4 2(2) . . . . ?
C7 C12 C13 C14 -171.9(15) . . . . ?
C8 C7 C12 C11 -2(3) . . . . ?
C8 C7 C12 C13 -177.9(17) . . . . ?
C8 C9 C10 C11 6(4) . . . . ?
C9 C10 C11 C12 -6(3) . . . . ?
C10 C11 C12 C7 5(3) . . . . ?
C10 C11 C12 C13 -179.8(18) . . . . ?
C11 C12 C13 C4 -174.1(16) . . . . ?
C11 C12 C13 C14 12(3) . . . . ?
C12 C7 C8 C9 2(3) . . . . ?
C12 C13 C14 C2 -150.2(17) . . . . ?
C12 C13 C14 C15 -45(2) . . . . ?
C12 C13 C14 C30 107.0(18) . . . . ?
C13 C4 C5 C6 3(2) . . . . ?
C13 C14 C15 C16 92(2) . . . . ?
C13 C14 C15 C24 -99.5(17) . . . . ?
C13 C14 C30 C25 67.3(14) . . . . ?
C13 C14 C30 C29 -172.1(13) . . . . ?
C13 C14 C30 C32 -50.6(16) . . . . ?
C14 C2 C3 C4 54.8(15) . . . . ?
C14 C2 C3 C25 -55.3(15) . . . . ?
C14 C15 C16 C17 -8(3) . . . . ?
C14 C15 C16 C21 -180.0(17) . . . . ?
C14 C15 C24 C1 1.3(19) . . . . ?
C14 C15 C24 C23 -176.6(16) . . . . ?
C15 C14 C30 C25 -141.1(15) . . . . ?
C15 C14 C30 C29 -21(2) . . . . ?
C15 C14 C30 C32 101.0(18) . . . . ?
C15 C16 C17 C18 -179(2) . . . . ?
C15 C16 C21 C20 176.3(17) . . . . ?
C15 C16 C21 C22 -14(3) . . . . ?
C16 C15 C24 C1 171.6(15) . . . . ?
C16 C15 C24 C23 -6(2) . . . . ?
C16 C17 C18 C19 13(4) . . . . ?
C16 C21 C22 C23 9(3) . . . . ?
C17 C16 C21 C20 4(3) . . . . ?
C17 C16 C21 C22 174.6(18) . . . . ?
C17 C18 C19 C20 -15(4) . . . . ?
C18 C19 C20 C21 11(4) . . . . ?
C19 C20 C21 C16 -7(3) . . . . ?
C19 C20 C21 C22 -177(2) . . . . ?
C20 C21 C22 C23 179.1(19) . . . . ?
C21 C16 C17 C18 -8(3) . . . . ?
C21 C22 C23 C24 -3(3) . . . . ?
C22 C23 C24 C1 -175.9(17) . . . . ?
C22 C23 C24 C15 1(3) . . . . ?
C24 C1 C2 C3 176(2) . . . . ?
C24 C1 C2 C14 3.6(19) . . . . ?
C24 C15 C16 C17 -176.1(17) . . . . ?
C24 C15 C16 C21 12(2) . . . . ?
C25 C3 C4 C5 -101.5(19) . . . . ?
C25 C3 C4 C13 74.2(17) . . . . ?
C25 C26 C27 Cl2 -164.6(16) . . . . ?
C25 C26 C27 C28 23(3) . . . . ?
C26 C25 C30 C14 111.9(16) . . . . ?
C26 C25 C30 C29 -6(2) . . . . ?
C26 C25 C30 C32 -130.1(17) . . . . ?
C26 C27 C28 Cl1 178.8(16) . . . . ?
C26 C27 C28 C29 7(4) . . . . ?
C27 C28 C29 O2 151(3) . . . . ?
C27 C28 C29 C30 -37(3) . . . . ?
C28 C29 C30 C14 -81(2) . . . . ?
C28 C29 C30 C25 33(2) . . . . ?
C28 C29 C30 C32 157.4(17) . . . . ?
C30 C14 C15 C16 -55(2) . . . . ?
C30 C14 C15 C24 113.6(17) . . . . ?
C30 C25 C26 O1 164(2) . . . . ?
C30 C25 C26 C27 -21(2) . . . . ?
C31 C25 C26 O1 38(3) . . . . ?
C31 C25 C26 C27 -146.6(18) . . . . ?
C31 C25 C30 C14 -124.2(15) . . . . ?
C31 C25 C30 C29 117.8(18) . . . . ?
C31 C25 C30 C32 -6(2) . . . . ?
C33 Si1 C1 C2 -78.8(18) . . . . ?
C33 Si1 C1 C24 119.7(15) . . . . ?
C33 Si1 C36 C37 -70(2) . . . . ?
C33 Si1 C36 C38 167(2) . . . . ?
C33 Si1 C39 C40 -178(3) . . . . ?
C33 Si1 C39 C41 37(3) . . . . ?
C36 Si1 C1 C2 30.9(19) . . . . ?
C36 Si1 C1 C24 -130.6(16) . . . . ?
C36 Si1 C39 C40 64(3) . . . . ?
C36 Si1 C39 C41 -82(3) . . . . ?
C39 Si1 C1 C2 160.7(19) . . . . ?
C39 Si1 C1 C24 -1(2) . . . . ?
C39 Si1 C36 C37 50(2) . . . . ?
C39 Si1 C36 C38 -73(2) . . . . ?
Cl1A C28A C29A O2A -24(3) . . . . ?
Cl1A C28A C29A C30A 150.6(14) . . . . ?
Cl2A C27A C28A Cl1A 4(3) . . . . ?
Cl2A C27A C28A C29A -170.9(17) . . . . ?
Si1A C1A C2A C3A 2(4) . . . . ?
Si1A C1A C2A C14A -155.9(14) . . . . ?
Si1A C1A C24A C15A 163.1(13) . . . . ?
Si1A C1A C24A C23A -23(3) . . . . ?
O1A C26A C27A Cl2A 12(3) . . . . ?
O1A C26A C27A C28A -162(2) . . . . ?
O2A C29A C30A C14A 101.0(18) . . . . ?
O2A C29A C30A C25A -149.9(16) . . . . ?
O2A C29A C30A C32A -22(2) . . . . ?
C1A Si1A C33A C34A -68.6(17) . . . . ?
C1A Si1A C33A C35A 167.9(16) . . . . ?
C1A Si1A C36A C37A -178.5(18) . . . . ?
C1A Si1A C36A C38A -51.9(16) . . . . ?
C1A Si1A C39A C40A 60(3) . . . . ?
C1A Si1A C39A C41A -121(15) . . . . ?
C1A C2A C3A C4A -108(3) . . . . ?
C1A C2A C3A C25A 143(3) . . . . ?
C1A C2A C14A C13A 114.7(16) . . . . ?
C1A C2A C14A C15A -9(2) . . . . ?
C1A C2A C14A C30A -137.3(17) . . . . ?
C2A C1A C24A C15A -1(2) . . . . ?
C2A C1A C24A C23A 172.4(19) . . . . ?
C2A C3A C4A C5A 151.3(18) . . . . ?
C2A C3A C4A C13A -28.5(16) . . . . ?
C2A C3A C25A C26A -82.4(17) . . . . ?
C2A C3A C25A C30A 42.9(16) . . . . ?
C2A C3A C25A C31A 164.9(14) . . . . ?
C2A C14A C15A C16A -173.2(19) . . . . ?
C2A C14A C15A C24A 7.5(17) . . . . ?
C2A C14A C30A C25A -26.2(16) . . . . ?
C2A C14A C30A C29A 93.3(15) . . . . ?
C2A C14A C30A C32A -145.8(14) . . . . ?
C3A C2A C14A C13A -53.0(14) . . . . ?
C3A C2A C14A C15A -176.9(13) . . . . ?
C3A C2A C14A C30A 55.0(15) . . . . ?
C3A C4A C5A C6A 179.8(16) . . . . ?
C3A C4A C13A C12A 174.4(15) . . . . ?
C3A C4A C13A C14A -7.0(16) . . . . ?
C3A C25A C26A O1A -75(2) . . . . ?
C3A C25A C26A C27A 94(2) . . . . ?
C3A C25A C30A C14A -9.1(17) . . . . ?
C3A C25A C30A C29A -124.6(15) . . . . ?
C3A C25A C30A C32A 109.3(16) . . . . ?
C4A C3A C25A C26A 171.4(15) . . . . ?
C4A C3A C25A C30A -63.3(17) . . . . ?
C4A C3A C25A C31A 58.7(17) . . . . ?
C4A C5A C6A C7A 3(2) . . . . ?
C4A C13A C14A C2A 37.5(15) . . . . ?
C4A C13A C14A C15A 146.1(14) . . . . ?
C4A C13A C14A C30A -69.3(14) . . . . ?
C5A C4A C13A C12A -5(2) . . . . ?
C5A C4A C13A C14A 173.2(14) . . . . ?
C5A C6A C7A C8A 174.8(15) . . . . ?
C5A C6A C7A C12A 0(2) . . . . ?
C6A C7A C8A C9A -177.0(17) . . . . ?
C6A C7A C12A C11A 176.9(16) . . . . ?
C6A C7A C12A C13A -5(2) . . . . ?
C7A C8A C9A C10A 2(3) . . . . ?
C7A C12A C13A C4A 8(2) . . . . ?
C7A C12A C13A C14A -170.5(15) . . . . ?
C8A C7A C12A C11A 2(2) . . . . ?
C8A C7A C12A C13A 180.0(14) . . . . ?
C8A C9A C10A C11A -3(3) . . . . ?
C9A C10A C11A C12A 3(3) . . . . ?
C10A C11A C12A C7A -3(3) . . . . ?
C10A C11A C12A C13A 179.6(17) . . . . ?
C11A C12A C13A C4A -174.5(16) . . . . ?
C11A C12A C13A C14A 7(3) . . . . ?
C12A C7A C8A C9A -2(2) . . . . ?
C12A C13A C14A C2A -144.0(17) . . . . ?
C12A C13A C14A C15A -35(2) . . . . ?
C12A C13A C14A C30A 109.3(17) . . . . ?
C13A C4A C5A C6A 0(2) . . . . ?
C13A C14A C15A C16A 82(2) . . . . ?
C13A C14A C15A C24A -97.4(16) . . . . ?
C13A C14A C30A C25A 74.3(14) . . . . ?
C13A C14A C30A C29A -166.2(12) . . . . ?
C13A C14A C30A C32A -45.3(16) . . . . ?
C14A C2A C3A C4A 51.9(15) . . . . ?
C14A C2A C3A C25A -57.6(14) . . . . ?
C14A C15A C16A C17A 3(3) . . . . ?
C14A C15A C16A C21A 178.6(18) . . . . ?
C14A C15A C24A C1A -4.5(19) . . . . ?
C14A C15A C24A C23A -178.8(15) . . . . ?
C15A C14A C30A C25A -141.4(15) . . . . ?
C15A C14A C30A C29A -21.9(19) . . . . ?
C15A C14A C30A C32A 99.1(17) . . . . ?
C15A C16A C17A C18A 177.7(17) . . . . ?
C15A C16A C21A C20A -178.5(17) . . . . ?
C15A C16A C21A C22A 1(3) . . . . ?
C16A C15A C24A C1A 176.1(15) . . . . ?
C16A C15A C24A C23A 2(3) . . . . ?
C16A C17A C18A C19A 1(3) . . . . ?
C16A C21A C22A C23A 0(3) . . . . ?
C17A C16A C21A C20A -2(3) . . . . ?
C17A C16A C21A C22A 177.6(16) . . . . ?
C17A C18A C19A C20A -3(3) . . . . ?
C18A C19A C20A C21A 2(3) . . . . ?
C19A C20A C21A C16A 0(3) . . . . ?
C19A C20A C21A C22A -179.1(19) . . . . ?
C20A C21A C22A C23A -179.9(19) . . . . ?
C21A C16A C17A C18A 1(2) . . . . ?
C21A C22A C23A C24A -1(3) . . . . ?
C22A C23A C24A C1A -173.3(18) . . . . ?
C22A C23A C24A C15A 0(3) . . . . ?
C24A C1A C2A C3A 164(3) . . . . ?
C24A C1A C2A C14A 6(2) . . . . ?
C24A C15A C16A C17A -178.4(16) . . . . ?
C24A C15A C16A C21A -2(3) . . . . ?
C25A C3A C4A C5A -106(2) . . . . ?
C25A C3A C4A C13A 73.9(16) . . . . ?
C25A C26A C27A Cl2A -158.3(16) . . . . ?
C25A C26A C27A C28A 28(3) . . . . ?
C26A C25A C30A C14A 109.9(18) . . . . ?
C26A C25A C30A C29A -6(2) . . . . ?
C26A C25A C30A C32A -131.7(17) . . . . ?
C26A C27A C28A Cl1A 177.1(17) . . . . ?
C26A C27A C28A C29A 3(3) . . . . ?
C27A C28A C29A O2A 151(2) . . . . ?
C27A C28A C29A C30A -35(3) . . . . ?
C28A C29A C30A C14A -74.0(18) . . . . ?
C28A C29A C30A C25A 35(2) . . . . ?
C28A C29A C30A C32A 163.4(15) . . . . ?
C30A C14A C15A C16A -57(3) . . . . ?
C30A C14A C15A C24A 123.6(16) . . . . ?
C30A C25A C26A O1A 166.6(19) . . . . ?
C30A C25A C26A C27A -24(3) . . . . ?
C31A C25A C26A O1A 41(3) . . . . ?
C31A C25A C26A C27A -149.7(18) . . . . ?
C31A C25A C30A C14A -129.1(16) . . . . ?
C31A C25A C30A C29A 115.5(18) . . . . ?
C31A C25A C30A C32A -11(2) . . . . ?
C33A Si1A C1A C2A -14(2) . . . . ?
C33A Si1A C1A C24A -174.1(14) . . . . ?
C33A Si1A C36A C37A -67.2(19) . . . . ?
C33A Si1A C36A C38A 59.3(17) . . . . ?
C33A Si1A C39A C40A -65(3) . . . . ?
C33A Si1A C39A C41A 114(15) . . . . ?
C36A Si1A C1A C2A 101.8(19) . . . . ?
C36A Si1A C1A C24A -58.0(16) . . . . ?
C36A Si1A C33A C34A -178.7(15) . . . . ?
C36A Si1A C33A C35A 57.8(18) . . . . ?
C36A Si1A C39A C40A 170(2) . . . . ?
C36A Si1A C39A C41A -11(16) . . . . ?
C39A Si1A C1A C2A -148.0(19) . . . . ?
C39A Si1A C1A C24A 52.2(18) . . . . ?
C39A Si1A C33A C34A 60(2) . . . . ?
C39A Si1A C33A C35A -63(2) . . . . ?
C39A Si1A C36A C37A 64(2) . . . . ?
C39A Si1A C36A C38A -169.6(17) . . . . ?
C52 O53 C54 O56 31(8) . . . . ?
C52 O53 C54 C55 169(4) . . . . ?
C54 O53 C52 C51 172(4) . . . . ?
C52A O53A C54A O56A 2(12) . . . . ?
C52A O53A C54A C55A 180(5) . . . . ?
C54A O53A C52A C51A 159(7) . . . . ?

_shelx_res_checksum              21196
_shelx_res_file                  
;
TITL New: P21/c
CELL 0.71073 20.094 17.545 24.43 90 112.452 90
ZERR 4 0.007 0.006 0.008 0 0.005 0
LATT 1
SYMM -X,0.5+Y,0.5-Z

SFAC C H Cl N O Si
UNIT 360 336 16 16 32 8
DFIX 1.88 Si1 C1 Si1 C36 Si1 C33 Si1 C39
DFIX 1.54 C36 C38
DFIX 1.88 Si1A C1A Si1A C36A Si1A C39A Si1A C33A
DFIX 1.2 O56 C54 O56A C54A
DFIX 1.3 O53A C54A O53 C54
DFIX 1.52 C52A C51A C52 C51
DFIX 1.44 C55A C54A C55 C54
DFIX 1.54 C35 C33 C33 C34 C41 C39 C40 C39 C36 C37
DFIX 1.54 C41A C39A C40A C39A C33A C35A C34A C33A C36A C37A C36A C38A
DANG 2.86 Si1 C35
DANG 2.86 Si1 C34
DANG 2.86 Si1 C38
DANG 2.86 Si1 C37
DANG 2.86 Si1 C40
DANG 2.86 Si1 C41

L.S. 8
PLAN  -5
TEMP -173.15
BOND $H
CONF
htab
fmap 2
acta
REM <HKL>/Users/bcher/xray/Smiling%20Structures/2012/d201212/work/mo_d201212_0
REM ma.hkl</HKL>

WGHT    0.150000
BASF   0.28464
FVAR       4.03012
CL1   3   -0.006978    0.817843    0.160794    11.00000    0.08026    0.03022 =
         0.20933    0.02756    0.06704    0.03077
CL2   3   -0.037719    0.758361    0.028344    11.00000    0.13212    0.15652 =
         0.15021    0.11114    0.08068    0.11173
SI1   6   -0.147718    0.532891    0.109001    11.00000    0.03969    0.02818 =
         0.08623   -0.02191    0.01074    0.00459
O1    5    0.059214    0.637860    0.030868    11.00000    0.11072
O2    5    0.132917    0.752193    0.239582    11.00000    0.08143
N1    4    0.211825    0.539888    0.113507    11.00000    0.06171
N2    4    0.249722    0.604414    0.263339    11.00000    0.04948
C1    1   -0.059369    0.574237    0.160112    11.00000    0.03777
C2    1    0.005122    0.561713    0.159910    11.00000    0.03291
C3    1    0.045759    0.528728    0.126302    11.00000    0.04222
H3    2    0.029373    0.525307    0.076742    11.00000   -1.20000
C4    1    0.085598    0.470722    0.170399    11.00000    0.03047
C5    1    0.114681    0.397506    0.160560    11.00000    0.05060
AFIX  43  1.0800
H5    2    0.108042    0.377493    0.116973    11.00000   -1.20000
AFIX   0
C6    1    0.148995    0.358695    0.208321    11.00000    0.04982
AFIX  43  1.0800
H6    2    0.168830    0.303175    0.202837    11.00000   -1.20000
AFIX   0
C7    1    0.162790    0.382916    0.267349    11.00000    0.04051
C8    1    0.199008    0.337197    0.316585    11.00000    0.07955
AFIX  43  1.0800
H8    2    0.221261    0.283658    0.309798    11.00000   -1.20000
AFIX   0
C9    1    0.207797    0.357695    0.374511    11.00000    0.10647
AFIX  43  1.0800
H9    2    0.233296    0.319573    0.411315    11.00000   -1.20000
AFIX   0
C10   1    0.180497    0.434492    0.383499    11.00000    0.06861
AFIX  43  1.0800
H10   2    0.189876    0.456016    0.427245    11.00000   -1.20000
AFIX   0
C11   1    0.144269    0.474747    0.335156    11.00000    0.04315
AFIX  43  1.0800
H11   2    0.119316    0.527392    0.340166    11.00000   -1.20000
AFIX   0
C12   1    0.136834    0.452576    0.278450    11.00000    0.03304
C13   1    0.097459    0.496751    0.225822    11.00000    0.02927
C14   1    0.066834    0.581796    0.217801    11.00000    0.03226
C15   1    0.026742    0.613939    0.253699    11.00000    0.03499
C16   1    0.053158    0.656166    0.309936    11.00000    0.04015
C17   1    0.128803    0.664999    0.344082    11.00000    0.05799
AFIX  43  1.0800
H17   2    0.167507    0.640721    0.328226    11.00000   -1.20000
AFIX   0
C18   1    0.151011    0.702002    0.393928    11.00000    0.08261
AFIX  43  1.0800
H18   2    0.206980    0.718430    0.413765    11.00000   -1.20000
AFIX   0
C19   1    0.101655    0.722984    0.425272    11.00000    0.08698
AFIX  43  1.0800
H19   2    0.121958    0.741229    0.470950    11.00000   -1.20000
AFIX   0
C20   1    0.027428    0.717144    0.390916    11.00000    0.07447
AFIX  43  1.0800
H20   2   -0.010919    0.740946    0.407374    11.00000   -1.20000
AFIX   0
C21   1    0.001205    0.678625    0.332281    11.00000    0.04557
C22   1   -0.068523    0.675870    0.298624    11.00000    0.04005
AFIX  43  1.0800
H22   2   -0.106807    0.701282    0.314427    11.00000   -1.20000
AFIX   0
C23   1   -0.093596    0.640245    0.242425    11.00000    0.03946
AFIX  43  1.0800
H23   2   -0.150710    0.636340    0.216638    11.00000   -1.20000
AFIX   0
C24   1   -0.046312    0.611179    0.221029    11.00000    0.03425
C25   1    0.099970    0.595101    0.128746    11.00000    0.04437
C26   1    0.061311    0.649688    0.078481    11.00000    0.05780
C27   1    0.018827    0.718362    0.090626    11.00000    0.07418
C28   1    0.035961    0.740575    0.142616    11.00000    0.06459
C29   1    0.099291    0.712187    0.194339    11.00000    0.06429
C30   1    0.117569    0.630057    0.194950    11.00000    0.03597
C31   1    0.163188    0.568751    0.122252    11.00000    0.03396
C32   1    0.194179    0.617363    0.233361    11.00000    0.04116
C33   1   -0.168430    0.594310    0.039784    11.00000    0.11638
AFIX  13  1.0900
H33   2   -0.220697    0.570788    0.012110    11.00000   -1.20000
AFIX   0
C34   1   -0.192297    0.675766    0.051191    11.00000    0.15488
AFIX 137  1.0899
H34A  2   -0.205799    0.674491    0.090358    11.00000   -1.50000
H34B  2   -0.239292    0.693586    0.012967    11.00000   -1.50000
H34C  2   -0.148411    0.715917    0.058189    11.00000   -1.50000
AFIX   0
C35   1   -0.122416    0.564245    0.005568    11.00000    0.13611
AFIX 137  1.0899
H35A  2   -0.072286    0.540278    0.036872    11.00000   -1.50000
H35B  2   -0.110381    0.611108   -0.018473    11.00000   -1.50000
H35C  2   -0.152358    0.520294   -0.025657    11.00000   -1.50000
AFIX   0
C36   1   -0.120273    0.436318    0.090523    11.00000    0.13388
AFIX  13  1.0900
H36   2   -0.080004    0.444501    0.071249    11.00000   -1.20000
AFIX   0
C37   1   -0.187050    0.394646    0.043901    11.00000    0.10773
AFIX 137  1.0899
H37A  2   -0.220359    0.371079    0.066039    11.00000   -1.50000
H37B  2   -0.168582    0.348727    0.023133    11.00000   -1.50000
H37C  2   -0.218565    0.435201    0.010164    11.00000   -1.50000
AFIX   0
C38   1   -0.085621    0.388353    0.148872    11.00000    0.10238
AFIX 137  1.0899
H38A  2   -0.029367    0.404686    0.171467    11.00000   -1.50000
H38B  2   -0.088853    0.327908    0.137859    11.00000   -1.50000
H38C  2   -0.114596    0.399181    0.177782    11.00000   -1.50000
AFIX   0
C39   1   -0.229089    0.532128    0.129061    11.00000    0.13357
AFIX  13  1.0900
H39   2   -0.229518    0.590250    0.144680    11.00000   -1.20000
AFIX   0
C40   1   -0.212141    0.484614    0.187136    11.00000    0.17820
AFIX  33  1.0900
H40A  2   -0.175121    0.438541    0.188570    11.00000   -1.50000
H40B  2   -0.261943    0.460742    0.187728    11.00000   -1.50000
H40C  2   -0.187570    0.521506    0.225512    11.00000   -1.50000
AFIX   0
C41   1   -0.297694    0.531180    0.070369    11.00000    0.11395
AFIX  33  1.0899
H41A  2   -0.282818    0.546565    0.033324    11.00000   -1.50000
H41B  2   -0.336840    0.572042    0.073682    11.00000   -1.50000
H41C  2   -0.321227    0.474274    0.063207    11.00000   -1.50000
AFIX   0

CL1A  3    0.574585    0.443945    0.341990    11.00000    0.11985    0.02205 =
         0.13829    0.00761    0.09471   -0.01072
CL2A  3    0.647342    0.510646    0.472902    11.00000    0.26015    0.03231 =
         0.14534    0.01789    0.15614    0.00236
SI1A  6    0.479871    0.739756    0.393488    11.00000    0.07662    0.01988 =
         0.13036   -0.02344    0.07863   -0.01809
O1A   5    0.753224    0.627380    0.477735    11.00000    0.06780
O2A   5    0.652681    0.507829    0.271669    11.00000    0.04203
N1A   4    0.840332    0.716959    0.398728    11.00000    0.04521
N2A   4    0.740861    0.657877    0.245359    11.00000    0.03961
C1A   1    0.525802    0.692362    0.347812    11.00000    0.04458
C2A   1    0.590727    0.699573    0.350103    11.00000    0.03981
C3A   1    0.661102    0.735988    0.379962    11.00000    0.03595
AFIX  13  1.0900
H3A   2    0.671485    0.758397    0.424082    11.00000   -1.20000
AFIX   0
C4A   1    0.663754    0.793444    0.334995    11.00000    0.02524
C5A   1    0.695609    0.860382    0.338230    11.00000    0.03326
AFIX  43  1.0800
H5A   2    0.727960    0.883235    0.381260    11.00000   -1.20000
AFIX   0
C6A   1    0.688595    0.902562    0.287387    11.00000    0.03557
AFIX  43  1.0800
H6A   2    0.717211    0.955653    0.291141    11.00000   -1.20000
AFIX   0
C7A   1    0.646133    0.875981    0.234603    11.00000    0.03255
C8A   1    0.633025    0.921101    0.181909    11.00000    0.03979
AFIX  43  1.0800
H8A   2    0.660492    0.975056    0.186413    11.00000   -1.20000
AFIX   0
C9A   1    0.588172    0.898963    0.127503    11.00000    0.04006
AFIX  43  1.0800
H9A   2    0.581046    0.933061    0.088859    11.00000   -1.20000
AFIX   0
C10A  1    0.550267    0.828546    0.122766    11.00000    0.04259
AFIX  43  1.0800
H10A  2    0.511980    0.809966    0.080255    11.00000   -1.20000
AFIX   0
C11A  1    0.562118    0.786236    0.170430    11.00000    0.03439
AFIX  43  1.0800
H11A  2    0.534529    0.732172    0.164411    11.00000   -1.20000
AFIX   0
C12A  1    0.604846    0.805014    0.224429    11.00000    0.03102
C13A  1    0.621384    0.764117    0.279186    11.00000    0.02697
C14A  1    0.600215    0.679445    0.291998    11.00000    0.03754
C15A  1    0.526576    0.643973    0.254012    11.00000    0.03599
C16A  1    0.500516    0.608589    0.200804    11.00000    0.03031
C17A  1    0.542588    0.592034    0.164324    11.00000    0.03373
AFIX  43  1.0800
H17A  2    0.597905    0.610820    0.179657    11.00000   -1.20000
AFIX   0
C18A  1    0.514425    0.554196    0.112387    11.00000    0.04033
AFIX  43  1.0800
H18A  2    0.547359    0.542559    0.087266    11.00000   -1.20000
AFIX   0
C19A  1    0.441114    0.529514    0.090591    11.00000    0.04092
AFIX  43  1.0800
H19A  2    0.418951    0.501471    0.048063    11.00000   -1.20000
AFIX   0
C20A  1    0.400423    0.539704    0.120212    11.00000    0.05613
AFIX  43  1.0800
H20A  2    0.345744    0.518736    0.103004    11.00000   -1.20000
AFIX   0
C21A  1    0.428806    0.579869    0.177303    11.00000    0.05337
C22A  1    0.385954    0.591728    0.212366    11.00000    0.05057
AFIX  43  1.0800
H22A  2    0.331389    0.570497    0.196430    11.00000   -1.20000
AFIX   0
C23A  1    0.411892    0.627696    0.263088    11.00000    0.04501
AFIX  43  1.0800
H23A  2    0.377747    0.636100    0.287636    11.00000   -1.20000
AFIX   0
C24A  1    0.483382    0.655990    0.286857    11.00000    0.03708
C25A  1    0.709498    0.666455    0.377202    11.00000    0.05603
C26A  1    0.716245    0.615578    0.427153    11.00000    0.05479
C27A  1    0.661058    0.548782    0.413775    11.00000    0.07469
C28A  1    0.631300    0.518430    0.358410    11.00000    0.06232
C29A  1    0.653471    0.546587    0.310940    11.00000    0.04005
C30A  1    0.671777    0.632112    0.312479    11.00000    0.03404
C31A  1    0.785127    0.693178    0.390241    11.00000    0.04543
C32A  1    0.712486    0.645972    0.274341    11.00000    0.02452
C33A  1    0.554717    0.782208    0.457441    11.00000    0.05664
AFIX  13  1.0900
H33A  2    0.588268    0.814288    0.439529    11.00000   -1.20000
AFIX   0
C34A  1    0.603169    0.722953    0.500213    11.00000    0.08304
AFIX 137  1.0899
H34D  2    0.572449    0.692224    0.521516    11.00000   -1.50000
H34E  2    0.648670    0.751544    0.533805    11.00000   -1.50000
H34F  2    0.622883    0.682903    0.475770    11.00000   -1.50000
AFIX   0
C35A  1    0.529881    0.837666    0.493859    11.00000    0.08394
AFIX 137  1.0899
H35D  2    0.518844    0.893038    0.471989    11.00000   -1.50000
H35E  2    0.571988    0.843671    0.537865    11.00000   -1.50000
H35F  2    0.481065    0.815919    0.497746    11.00000   -1.50000
AFIX   0
C36A  1    0.423897    0.816260    0.341939    11.00000    0.06010
AFIX  13  1.0900
H36A  2    0.382381    0.787893    0.304820    11.00000   -1.20000
AFIX   0
C37A  1    0.385767    0.859528    0.377181    11.00000    0.12858
AFIX 137  1.0899
H37D  2    0.341426    0.825099    0.378840    11.00000   -1.50000
H37E  2    0.364923    0.913573    0.355373    11.00000   -1.50000
H37F  2    0.424173    0.870298    0.422083    11.00000   -1.50000
AFIX   0
C38A  1    0.467613    0.867026    0.316490    11.00000    0.07253
AFIX  33  1.0899
H38D  2    0.520116    0.879042    0.350953    11.00000   -1.50000
H38E  2    0.438877    0.920358    0.300667    11.00000   -1.50000
H38F  2    0.474802    0.837631    0.279829    11.00000   -1.50000
AFIX   0
C39A  1    0.409848    0.677389    0.405038    11.00000    0.10472
AFIX  13  1.0900
H39A  2    0.399113    0.649828    0.362521    11.00000   -1.20000
AFIX   0
C40A  1    0.456323    0.608091    0.437601    11.00000    0.17249
AFIX 137  1.0899
H40D  2    0.442205    0.558587    0.408442    11.00000   -1.50000
H40E  2    0.446207    0.595644    0.477451    11.00000   -1.50000
H40F  2    0.513147    0.621448    0.449743    11.00000   -1.50000
AFIX   0
C41A  1    0.340407    0.643434    0.406721    11.00000    0.29397
AFIX  33  1.0900
H41D  2    0.309990    0.616016    0.364480    11.00000   -1.50000
H41E  2    0.308030    0.688686    0.414684    11.00000   -1.50000
H41F  2    0.353798    0.601444    0.442196    11.00000   -1.50000
AFIX   0

O53   5    0.703605    0.282500    0.370049    11.00000    0.12370
O56   5    0.805682    0.229730    0.367320    11.00000    0.11391
C51   1    0.644231    0.240450    0.434036    11.00000    0.10385
AFIX  33  1.0900
H51A  2    0.604947    0.196043    0.412648    11.00000   -1.50000
H51B  2    0.619611    0.296214    0.420250    11.00000   -1.50000
H51C  2    0.662003    0.235080    0.481966    11.00000   -1.50000
AFIX   0
C52   1    0.708249    0.232144    0.416332    11.00000    0.11001
AFIX  23  1.0900
H52A  2    0.757555    0.243676    0.454565    11.00000   -1.20000
H52B  2    0.710866    0.173703    0.402149    11.00000   -1.20000
AFIX   0
C54   1    0.763330    0.280387    0.361177    11.00000    0.23116
C55   1    0.748674    0.321100    0.306573    11.00000    0.19154
AFIX  33  1.0900
H55A  2    0.696043    0.304351    0.274376    11.00000   -1.50000
H55B  2    0.789910    0.307544    0.289304    11.00000   -1.50000
H55C  2    0.748983    0.382203    0.314734    11.00000   -1.50000
AFIX   0

O53A  5    0.896031    0.467028    0.421629    11.00000    0.23401
O56A  5    0.804416    0.530889    0.385945    11.00000    0.10420
C51A  1    1.013502    0.511032    0.417472    11.00000    0.18325
AFIX  33  1.0900
H51D  2    1.036040    0.546188    0.391998    11.00000   -1.50000
H51E  2    1.030170    0.452017    0.416889    11.00000   -1.50000
H51F  2    1.032880    0.531415    0.463049    11.00000   -1.50000
AFIX   0
C52A  1    0.931697    0.515885    0.390215    11.00000    0.11820
AFIX  23  1.0900
H52C  2    0.915495    0.574977    0.391285    11.00000   -1.20000
H52D  2    0.912972    0.498351    0.343966    11.00000   -1.20000
AFIX   0
C54A  1    0.830446    0.477756    0.418923    11.00000    0.34570
C55A  1    0.812316    0.420587    0.454216    11.00000    0.15289
AFIX  33  1.0900
H55D  2    0.829239    0.364554    0.445184    11.00000   -1.50000
H55E  2    0.754304    0.420551    0.442775    11.00000   -1.50000
H55F  2    0.839840    0.433880    0.501096    11.00000   -1.50000
AFIX   0
HKLF 5

REM  New: P21/c
REM R1 =  0.2692 for    8219 Fo > 4sig(Fo)  and  0.2916 for all    9907 data
REM    475 parameters refined using     34 restraints

END

WGHT      0.2000      0.0000

REM Instructions for potential hydrogen bonds
EQIV $1 -x+1, y-1/2, -z+1/2
HTAB C55 O2_$1
HTAB C51A Cl1_$1
EQIV $2 -x+2, -y+1, -z+1
HTAB C51A O53A_$2
HTAB C55A Cl2A

REM Highest difference peak  1.691,  deepest hole -1.068,  1-sigma level  0.211
Q1    1  -0.1418  0.4753  0.0520  11.00000  0.05    1.69
Q2    1   0.3765  0.7153  0.4418  11.00000  0.05    1.12
Q3    1   0.3442  0.8101  0.2802  11.00000  0.05    1.09
Q4    1   0.4895  0.5856  0.4578  11.00000  0.05    1.03
Q5    1   0.4485  0.6738  0.4414  11.00000  0.05    1.00
;
_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.
;
_shelxl_version_number           2013-4
_database_code_depnum_ccdc_archive 'CCDC 952132'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_d081112_0m

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H38 O2 Si1'
_chemical_formula_sum            'C39 H38 O2 Si1'
_chemical_formula_weight         566.78

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.703(15)
_cell_length_b                   14.833(16)
_cell_length_c                   15.051(16)
_cell_angle_alpha                85.804(18)
_cell_angle_beta                 87.160(19)
_cell_angle_gamma                66.309(15)
_cell_volume                     2997(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1330
_cell_measurement_theta_min      5.70
_cell_measurement_theta_max      22.27

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9866
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 Diffractometer crash did not allow to measure complete data set. 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8295
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2188
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.71
_diffrn_reflns_theta_max         23.49
_reflns_number_total             8295
_reflns_number_gt                3970
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  
'OLEX2 (Dolomanov, 2009), SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Platon, Ortep'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Two components of twinned crystal refined (BASF 0.23). 
;

_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^)+(0.1600P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8295
_refine_ls_number_parameters     770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2153
_refine_ls_R_factor_gt           0.1187
_refine_ls_wR_factor_ref         0.3506
_refine_ls_wR_factor_gt          0.3035
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.002
_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 0.87810(19) 0.84680(18) 0.29508(19) 0.0418(8) Uani 1 1 d . . .
O1 O 0.8332(5) 0.8095(5) 0.7146(5) 0.0561(19) Uani 1 1 d . . .
O2 O 0.7881(5) 0.5102(5) 0.6179(4) 0.0465(17) Uani 1 1 d . . .
C1 C 0.8577(6) 0.7429(6) 0.3582(7) 0.036(2) Uani 1 1 d . . .
C2 C 0.8307(6) 0.7383(7) 0.4435(7) 0.039(2) Uani 1 1 d . . .
C3 C 0.8007(7) 0.7901(7) 0.5289(6) 0.040(2) Uani 1 1 d . . .
H3 H 0.8026 0.8628 0.5284 0.048 Uiso 1 1 calc R . .
C4 C 0.6996(7) 0.7867(6) 0.5403(6) 0.041(2) Uani 1 1 d . . .
C5 C 0.6102(7) 0.8545(7) 0.5782(7) 0.045(3) Uani 1 1 d . . .
H5 H 0.6101 0.9175 0.6100 0.054 Uiso 1 1 calc R . .
C6 C 0.5263(8) 0.8406(7) 0.5746(7) 0.046(3) Uani 1 1 d . . .
H6 H 0.4584 0.8945 0.6015 0.056 Uiso 1 1 calc R . .
C7 C 0.5241(7) 0.7565(7) 0.5360(6) 0.041(2) Uani 1 1 d . . .
C8 C 0.4364(7) 0.7434(6) 0.5325(7) 0.043(2) Uani 1 1 d . . .
H8 H 0.3687 0.7973 0.5599 0.052 Uiso 1 1 calc R . .
C9 C 0.4342(7) 0.6616(7) 0.4942(7) 0.048(3) Uani 1 1 d . . .
H9 H 0.3664 0.6498 0.4935 0.057 Uiso 1 1 calc R . .
C10 C 0.5226(7) 0.5954(7) 0.4567(7) 0.042(2) Uani 1 1 d . . .
H10 H 0.5199 0.5350 0.4225 0.050 Uiso 1 1 calc R . .
C11 C 0.6096(7) 0.6023(7) 0.4607(6) 0.040(2) Uani 1 1 d . . .
H11 H 0.6759 0.5449 0.4352 0.048 Uiso 1 1 calc R . .
C12 C 0.6164(6) 0.6861(6) 0.4990(6) 0.035(2) Uani 1 1 d . . .
C13 C 0.7010(7) 0.7016(6) 0.5051(6) 0.040(2) Uani 1 1 d . . .
C14 C 0.8102(6) 0.6441(6) 0.4741(6) 0.036(2) Uani 1 1 d . . .
C15 C 0.8404(6) 0.5899(6) 0.3904(7) 0.038(2) Uani 1 1 d . . .
C16 C 0.8526(6) 0.4913(6) 0.3719(7) 0.039(2) Uani 1 1 d . . .
C17 C 0.8424(6) 0.4236(6) 0.4381(7) 0.039(2) Uani 1 1 d . . .
H17 H 0.8237 0.4443 0.5060 0.047 Uiso 1 1 calc R . .
C18 C 0.8567(7) 0.3289(6) 0.4147(7) 0.044(3) Uani 1 1 d . . .
H18 H 0.8475 0.2773 0.4649 0.053 Uiso 1 1 calc R . .
C19 C 0.8822(7) 0.3010(7) 0.3296(8) 0.048(3) Uani 1 1 d . . .
H19 H 0.8948 0.2270 0.3137 0.058 Uiso 1 1 calc R . .
C20 C 0.8919(7) 0.3658(7) 0.2640(8) 0.044(3) Uani 1 1 d . . .
H20 H 0.9106 0.3429 0.1966 0.053 Uiso 1 1 calc R . .
C21 C 0.8776(7) 0.4630(7) 0.2837(7) 0.041(2) Uani 1 1 d . . .
C22 C 0.8899(7) 0.5268(7) 0.2170(7) 0.043(2) Uani 1 1 d . . .
H22 H 0.9042 0.5044 0.1493 0.051 Uiso 1 1 calc R . .
C23 C 0.8841(7) 0.6205(7) 0.2361(7) 0.042(2) Uani 1 1 d . . .
H23 H 0.8964 0.6695 0.1848 0.051 Uiso 1 1 calc R . .
C24 C 0.8618(7) 0.6473(6) 0.3237(7) 0.039(2) Uani 1 1 d . . .
C25 C 0.8741(7) 0.7083(6) 0.5929(6) 0.038(2) Uani 1 1 d . . .
H25 H 0.9480 0.7060 0.5769 0.046 Uiso 1 1 calc R . .
C26 C 0.8545(7) 0.7271(7) 0.6883(7) 0.042(2) Uani 1 1 d . . .
C27 C 0.8660(7) 0.6448(7) 0.7505(7) 0.046(3) Uani 1 1 d . . .
H27 H 0.8812 0.6483 0.8194 0.055 Uiso 1 1 calc R . .
C28 C 0.8581(7) 0.5644(7) 0.7241(7) 0.044(2) Uani 1 1 d . . .
H28 H 0.8684 0.5033 0.7719 0.052 Uiso 1 1 calc R . .
C29 C 0.8360(7) 0.5573(7) 0.6332(7) 0.045(3) Uani 1 1 d . . .
C30 C 0.8727(7) 0.6101(7) 0.5623(7) 0.044(3) Uani 1 1 d . . .
H30 H 0.9485 0.5617 0.5442 0.052 Uiso 1 1 calc R . .
C31 C 0.8851(8) 0.9283(7) 0.3798(7) 0.051(3) Uani 1 1 d . . .
H31 H 0.8202 0.9414 0.4234 0.061 Uiso 1 1 calc R . .
C32 C 0.8779(8) 1.0323(7) 0.3453(8) 0.055(3) Uani 1 1 d . . .
H32D H 0.9472 1.0256 0.3110 0.083 Uiso 1 1 calc R . .
H32E H 0.8648 1.0787 0.4015 0.083 Uiso 1 1 calc R . .
H32F H 0.8167 1.0655 0.2993 0.083 Uiso 1 1 calc R . .
C33 C 0.9760(8) 0.8820(7) 0.4416(7) 0.052(3) Uani 1 1 d . . .
H33D H 0.9807 0.8105 0.4698 0.079 Uiso 1 1 calc R . .
H33E H 0.9673 0.9305 0.4953 0.079 Uiso 1 1 calc R . .
H33F H 1.0437 0.8726 0.4032 0.079 Uiso 1 1 calc R . .
C34 C 0.9927(7) 0.7909(7) 0.2222(7) 0.050(3) Uani 1 1 d . . .
H34 H 0.9724 0.7552 0.1703 0.060 Uiso 1 1 calc R . .
C35 C 1.0270(8) 0.8677(7) 0.1735(7) 0.050(3) Uani 1 1 d . . .
H35D H 0.9690 0.9166 0.1291 0.075 Uiso 1 1 calc R . .
H35E H 1.0947 0.8298 0.1347 0.075 Uiso 1 1 calc R . .
H35F H 1.0416 0.9108 0.2223 0.075 Uiso 1 1 calc R . .
C36 C 1.0793(7) 0.7102(7) 0.2708(8) 0.052(3) Uani 1 1 d . . .
H36D H 1.1010 0.7412 0.3254 0.079 Uiso 1 1 calc R . .
H36E H 1.1420 0.6798 0.2245 0.079 Uiso 1 1 calc R . .
H36F H 1.0567 0.6518 0.2974 0.079 Uiso 1 1 calc R . .
C37 C 0.7654(7) 0.9206(7) 0.2276(7) 0.049(3) Uani 1 1 d . . .
H37 H 0.7713 0.9900 0.2066 0.059 Uiso 1 1 calc R . .
C38 C 0.7575(9) 0.8749(8) 0.1436(8) 0.060(3) Uani 1 1 d . . .
H38D H 0.8248 0.8598 0.1028 0.091 Uiso 1 1 calc R . .
H38E H 0.6934 0.9256 0.1065 0.091 Uiso 1 1 calc R . .
H38F H 0.7488 0.8061 0.1610 0.091 Uiso 1 1 calc R . .
C39 C 0.6705(8) 0.9470(8) 0.2846(8) 0.055(3) Uani 1 1 d . . .
H39D H 0.6581 0.8804 0.3033 0.083 Uiso 1 1 calc R . .
H39E H 0.6078 0.9991 0.2467 0.083 Uiso 1 1 calc R . .
H39F H 0.6779 0.9804 0.3444 0.083 Uiso 1 1 calc R . .
Si1A Si 0.39194(19) 0.84007(17) 0.18234(19) 0.0417(8) Uani 1 1 d . . .
O1A O 0.3563(5) 0.8263(5) -0.2319(5) 0.0514(18) Uani 1 1 d . . .
O2A O 0.4151(5) 0.4684(5) -0.0958(5) 0.0539(19) Uani 1 1 d . . .
C1A C 0.3621(6) 0.7424(6) 0.1325(7) 0.037(2) Uani 1 1 d . . .
C2A C 0.3336(6) 0.7455(5) 0.0500(7) 0.035(2) Uani 1 1 d . . .
C3A C 0.3108(7) 0.8029(6) -0.0397(6) 0.039(2) Uani 1 1 d . . .
H3A H 0.3109 0.8766 -0.0436 0.047 Uiso 1 1 calc R . .
C4A C 0.2145(6) 0.7960(6) -0.0533(6) 0.036(2) Uani 1 1 d . . .
C5A C 0.1314(7) 0.8627(7) -0.1014(7) 0.043(2) Uani 1 1 d . . .
H5A H 0.1335 0.9283 -0.1358 0.051 Uiso 1 1 calc R . .
C6A C 0.0488(7) 0.8428(6) -0.1036(7) 0.042(2) Uani 1 1 d . . .
H6A H -0.0136 0.8929 -0.1417 0.050 Uiso 1 1 calc R . .
C7A C 0.0417(7) 0.7571(6) -0.0568(7) 0.040(2) Uani 1 1 d . . .
C8A C -0.0437(7) 0.7402(6) -0.0581(7) 0.045(3) Uani 1 1 d . . .
H8A H -0.1060 0.7903 -0.0964 0.054 Uiso 1 1 calc R . .
C9A C -0.0505(7) 0.6600(7) -0.0109(7) 0.044(2) Uani 1 1 d . . .
H9A H -0.1183 0.6481 -0.0115 0.053 Uiso 1 1 calc R . .
C10A C 0.0308(7) 0.5935(7) 0.0380(7) 0.043(2) Uani 1 1 d . . .
H10A H 0.0252 0.5304 0.0746 0.051 Uiso 1 1 calc R . .
C11A C 0.1154(7) 0.6078(6) 0.0398(6) 0.040(2) Uani 1 1 d . . .
H11A H 0.1761 0.5565 0.0791 0.048 Uiso 1 1 calc R . .
C12A C 0.1272(7) 0.6903(6) -0.0099(7) 0.041(2) Uani 1 1 d . . .
C13A C 0.2129(7) 0.7087(6) -0.0117(6) 0.037(2) Uani 1 1 d . . .
C14A C 0.3176(6) 0.6553(6) 0.0273(6) 0.036(2) Uani 1 1 d . . .
C15A C 0.3431(6) 0.5945(6) 0.1125(7) 0.037(2) Uani 1 1 d . . .
C16A C 0.3524(6) 0.4943(6) 0.1374(7) 0.036(2) Uani 1 1 d . . .
C17A C 0.3327(7) 0.4339(6) 0.0808(7) 0.045(3) Uani 1 1 d . . .
H17A H 0.3093 0.4606 0.0136 0.054 Uiso 1 1 calc R . .
C18A C 0.3434(6) 0.3393(7) 0.1110(7) 0.040(2) Uani 1 1 d . . .
H18A H 0.3272 0.2933 0.0674 0.048 Uiso 1 1 calc R . .
C19A C 0.3743(7) 0.3043(7) 0.1957(7) 0.045(3) Uani 1 1 d . . .
H19A H 0.3838 0.2299 0.2170 0.054 Uiso 1 1 calc R . .
C20A C 0.3928(7) 0.3584(7) 0.2521(7) 0.044(3) Uani 1 1 d . . .
H20A H 0.4149 0.3290 0.3191 0.053 Uiso 1 1 calc R . .
C21A C 0.3836(7) 0.4567(6) 0.2248(6) 0.038(2) Uani 1 1 d . . .
C22A C 0.4027(7) 0.5138(7) 0.2858(7) 0.042(2) Uani 1 1 d . . .
H22A H 0.4238 0.4844 0.3530 0.051 Uiso 1 1 calc R . .
C23A C 0.3945(7) 0.6079(7) 0.2594(7) 0.042(2) Uani 1 1 d . . .
H23A H 0.4086 0.6527 0.3058 0.051 Uiso 1 1 calc R . .
C24A C 0.3678(6) 0.6442(6) 0.1726(7) 0.039(2) Uani 1 1 d . . .
C25A C 0.3900(7) 0.7245(6) -0.0994(6) 0.042(2) Uani 1 1 d . . .
H25A H 0.4613 0.7293 -0.0928 0.050 Uiso 1 1 calc R . .
C26A C 0.3606(7) 0.7495(8) -0.1941(7) 0.046(3) Uani 1 1 d . . .
C27A C 0.3363(7) 0.6800(7) -0.2401(8) 0.050(3) Uani 1 1 d . . .
H27A H 0.3097 0.7008 -0.3072 0.060 Uiso 1 1 calc R . .
C28A C 0.3449(7) 0.5913(7) -0.2046(7) 0.052(3) Uani 1 1 d . . .
H28A H 0.3214 0.5454 -0.2420 0.062 Uiso 1 1 calc R . .
C29A C 0.3853(7) 0.5565(7) -0.1165(7) 0.046(3) Uani 1 1 d . . .
C30A C 0.3968(7) 0.6243(6) -0.0548(7) 0.039(2) Uani 1 1 d . . .
H30A H 0.4704 0.5876 -0.0264 0.047 Uiso 1 1 calc R . .
C31A C 0.3355(8) 0.9559(7) 0.1078(7) 0.049(3) Uani 1 1 d . . .
H31A H 0.3610 0.9344 0.0403 0.058 Uiso 1 1 calc R . .
C32A C 0.3711(9) 1.0393(7) 0.1257(8) 0.059(3) Uani 1 1 d . . .
H32A H 0.3324 1.0769 0.1846 0.088 Uiso 1 1 calc R . .
H32B H 0.3548 1.0922 0.0684 0.088 Uiso 1 1 calc R . .
H32C H 0.4509 1.0069 0.1366 0.088 Uiso 1 1 calc R . .
C33A C 0.2236(7) 0.9969(7) 0.1067(8) 0.053(3) Uani 1 1 d . . .
H33A H 0.1992 0.9364 0.1107 0.080 Uiso 1 1 calc R . .
H33B H 0.1977 1.0418 0.0451 0.080 Uiso 1 1 calc R . .
H33C H 0.1931 1.0423 0.1635 0.080 Uiso 1 1 calc R . .
C34A C 0.3485(7) 0.8517(6) 0.3013(8) 0.050(3) Uani 1 1 d . . .
H34A H 0.3974 0.7840 0.3367 0.060 Uiso 1 1 calc R . .
C35A C 0.3626(9) 0.9365(7) 0.3446(8) 0.057(3) Uani 1 1 d . . .
H35A H 0.4384 0.9305 0.3318 0.085 Uiso 1 1 calc R . .
H35B H 0.3489 0.9317 0.4162 0.085 Uiso 1 1 calc R . .
H35C H 0.3105 1.0071 0.3162 0.085 Uiso 1 1 calc R . .
C36A C 0.2439(8) 0.8579(8) 0.3202(8) 0.055(3) Uani 1 1 d . . .
H36A H 0.1907 0.9269 0.2900 0.082 Uiso 1 1 calc R . .
H36B H 0.2302 0.8554 0.3919 0.082 Uiso 1 1 calc R . .
H36C H 0.2358 0.7960 0.2920 0.082 Uiso 1 1 calc R . .
C37A C 0.5311(7) 0.8015(7) 0.1777(7) 0.045(3) Uani 1 1 d . . .
H37A H 0.5462 0.8637 0.1964 0.054 Uiso 1 1 calc R . .
C38A C 0.5876(7) 0.7124(8) 0.2421(7) 0.050(3) Uani 1 1 d . . .
H38A H 0.5576 0.7281 0.3095 0.074 Uiso 1 1 calc R . .
H38B H 0.6662 0.6989 0.2403 0.074 Uiso 1 1 calc R . .
H38C H 0.5789 0.6473 0.2218 0.074 Uiso 1 1 calc R . .
C39A C 0.5728(8) 0.7776(8) 0.0823(8) 0.054(3) Uani 1 1 d . . .
H39A H 0.5565 0.7173 0.0607 0.081 Uiso 1 1 calc R . .
H39B H 0.6529 0.7561 0.0813 0.081 Uiso 1 1 calc R . .
H39C H 0.5384 0.8426 0.0374 0.081 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 0.0474(16) 0.0221(13) 0.0516(19) 0.0026(12) -0.0095(13) -0.0093(11)
O1 0.067(5) 0.036(4) 0.059(5) -0.010(4) -0.009(4) -0.012(3)
O2 0.058(4) 0.030(4) 0.052(4) 0.003(3) -0.006(3) -0.017(3)
C1 0.036(5) 0.011(4) 0.053(7) -0.001(4) -0.012(5) 0.001(4)
C2 0.036(5) 0.031(5) 0.047(7) 0.004(5) -0.003(5) -0.010(4)
C3 0.056(6) 0.026(5) 0.041(6) 0.007(4) -0.014(5) -0.017(4)
C4 0.058(6) 0.021(5) 0.040(6) 0.005(4) -0.015(5) -0.009(4)
C5 0.049(6) 0.029(5) 0.049(7) 0.005(5) -0.008(5) -0.008(5)
C6 0.053(6) 0.029(5) 0.051(7) 0.005(5) -0.012(5) -0.011(5)
C7 0.043(6) 0.030(5) 0.042(6) 0.002(4) -0.002(4) -0.007(4)
C8 0.039(6) 0.024(5) 0.059(7) 0.006(5) -0.012(5) -0.005(4)
C9 0.049(6) 0.041(6) 0.054(7) 0.007(5) -0.011(5) -0.019(5)
C10 0.046(6) 0.036(5) 0.046(6) 0.010(5) -0.014(5) -0.019(5)
C11 0.058(6) 0.030(5) 0.033(6) 0.003(4) -0.013(5) -0.017(5)
C12 0.039(5) 0.023(5) 0.042(6) 0.007(4) -0.010(4) -0.012(4)
C13 0.053(6) 0.019(5) 0.039(6) 0.007(4) -0.013(5) -0.005(4)
C14 0.040(5) 0.024(5) 0.047(6) 0.009(4) -0.006(4) -0.017(4)
C15 0.043(5) 0.025(5) 0.046(6) 0.002(5) -0.008(4) -0.013(4)
C16 0.037(5) 0.022(5) 0.049(7) -0.005(5) -0.010(4) 0.000(4)
C17 0.040(5) 0.022(5) 0.053(7) 0.003(5) -0.006(4) -0.011(4)
C18 0.057(6) 0.019(5) 0.048(7) 0.004(5) -0.012(5) -0.005(4)
C19 0.063(7) 0.016(5) 0.065(8) -0.008(5) -0.020(6) -0.013(4)
C20 0.041(5) 0.023(5) 0.065(7) -0.011(5) -0.010(5) -0.007(4)
C21 0.045(6) 0.031(5) 0.046(7) -0.002(5) -0.014(5) -0.014(4)
C22 0.051(6) 0.025(5) 0.049(7) -0.007(5) -0.004(5) -0.011(4)
C23 0.047(6) 0.028(5) 0.045(7) 0.004(5) -0.010(5) -0.007(4)
C24 0.042(5) 0.024(5) 0.043(7) 0.005(5) -0.007(5) -0.005(4)
C25 0.044(5) 0.023(5) 0.045(7) 0.006(4) -0.012(5) -0.010(4)
C26 0.040(5) 0.028(6) 0.047(7) -0.001(5) -0.008(5) -0.002(4)
C27 0.043(6) 0.045(6) 0.046(6) -0.004(5) -0.006(5) -0.013(5)
C28 0.044(6) 0.038(6) 0.045(7) -0.003(5) -0.004(5) -0.011(4)
C29 0.053(6) 0.020(5) 0.060(8) 0.003(5) -0.013(5) -0.012(5)
C30 0.044(6) 0.030(5) 0.052(7) -0.005(5) -0.011(5) -0.008(4)
C31 0.054(6) 0.031(5) 0.063(7) 0.015(5) -0.021(5) -0.013(5)
C32 0.072(7) 0.023(5) 0.073(8) 0.009(5) -0.023(6) -0.021(5)
C33 0.066(7) 0.034(6) 0.059(7) 0.002(5) -0.014(6) -0.021(5)
C34 0.051(6) 0.023(5) 0.073(8) 0.011(5) -0.015(5) -0.015(4)
C35 0.063(7) 0.027(5) 0.063(7) -0.001(5) -0.004(5) -0.020(5)
C36 0.041(6) 0.019(5) 0.081(8) 0.007(5) -0.013(5) 0.004(4)
C37 0.052(6) 0.029(5) 0.058(7) -0.002(5) -0.016(5) -0.005(4)
C38 0.067(7) 0.038(6) 0.064(8) -0.001(5) -0.016(6) -0.007(5)
C39 0.054(7) 0.037(6) 0.067(8) -0.009(5) -0.008(6) -0.008(5)
Si1A 0.0509(16) 0.0198(13) 0.0532(19) 0.0013(12) -0.0103(13) -0.0123(11)
O1A 0.064(4) 0.021(4) 0.058(5) 0.015(3) -0.005(3) -0.008(3)
O2A 0.067(5) 0.021(4) 0.070(5) 0.005(3) -0.007(4) -0.014(3)
C1A 0.031(5) 0.026(5) 0.046(7) 0.000(4) -0.001(4) -0.004(4)
C2A 0.035(5) 0.006(4) 0.053(7) -0.001(4) -0.005(4) 0.003(3)
C3A 0.048(6) 0.022(5) 0.040(6) 0.005(4) -0.009(5) -0.006(4)
C4A 0.043(5) 0.020(5) 0.039(6) 0.001(4) -0.006(4) -0.006(4)
C5A 0.040(6) 0.029(5) 0.049(7) 0.004(5) -0.010(5) -0.004(4)
C6A 0.046(6) 0.023(5) 0.049(6) 0.000(4) -0.015(5) -0.005(4)
C7A 0.044(6) 0.019(5) 0.053(7) -0.004(4) -0.013(5) -0.007(4)
C8A 0.054(6) 0.020(5) 0.053(7) -0.005(5) -0.018(5) -0.004(4)
C9A 0.050(6) 0.029(5) 0.050(7) -0.004(5) -0.004(5) -0.012(4)
C10A 0.045(6) 0.030(5) 0.049(7) 0.001(5) -0.001(5) -0.012(4)
C11A 0.043(6) 0.026(5) 0.044(6) -0.006(4) -0.012(5) -0.003(4)
C12A 0.041(6) 0.023(5) 0.048(6) 0.001(4) -0.012(5) -0.001(4)
C13A 0.043(6) 0.016(4) 0.046(6) -0.005(4) -0.011(4) -0.004(4)
C14A 0.030(5) 0.026(5) 0.044(6) -0.002(4) -0.008(4) -0.004(4)
C15A 0.031(5) 0.025(5) 0.050(6) -0.001(4) -0.008(4) -0.006(4)
C16A 0.035(5) 0.017(4) 0.052(7) 0.003(4) -0.006(4) -0.006(4)
C17A 0.049(6) 0.014(5) 0.068(7) 0.004(5) -0.014(5) -0.009(4)
C18A 0.039(5) 0.030(5) 0.049(7) 0.001(5) -0.004(5) -0.013(4)
C19A 0.044(6) 0.027(5) 0.063(8) 0.001(5) -0.011(5) -0.013(4)
C20A 0.040(5) 0.026(5) 0.059(7) 0.007(5) -0.011(5) -0.005(4)
C21A 0.043(5) 0.025(5) 0.041(6) 0.007(4) -0.006(4) -0.009(4)
C22A 0.050(6) 0.030(5) 0.047(6) 0.002(5) -0.010(5) -0.015(4)
C23A 0.043(5) 0.032(5) 0.050(7) 0.000(5) -0.003(5) -0.013(4)
C24A 0.036(5) 0.029(5) 0.049(7) 0.012(5) -0.014(5) -0.012(4)
C25A 0.047(6) 0.027(5) 0.040(6) 0.002(4) -0.001(5) -0.003(4)
C26A 0.033(5) 0.042(6) 0.050(7) 0.005(5) -0.006(5) -0.002(4)
C27A 0.058(6) 0.025(5) 0.064(7) 0.002(5) -0.015(5) -0.012(5)
C28A 0.052(6) 0.035(6) 0.064(8) 0.000(5) -0.021(5) -0.012(5)
C29A 0.056(6) 0.027(6) 0.052(7) 0.000(5) -0.006(5) -0.013(5)
C30A 0.038(5) 0.019(5) 0.058(7) -0.001(4) -0.005(5) -0.007(4)
C31A 0.072(7) 0.023(5) 0.053(7) 0.005(5) -0.014(5) -0.023(5)
C32A 0.084(8) 0.032(6) 0.063(8) 0.007(5) -0.021(6) -0.025(5)
C33A 0.054(7) 0.027(5) 0.070(8) 0.006(5) -0.005(5) -0.009(5)
C34A 0.058(6) 0.017(5) 0.076(8) -0.002(5) -0.025(6) -0.013(4)
C35A 0.090(8) 0.028(5) 0.052(7) -0.005(5) -0.010(6) -0.022(5)
C36A 0.060(7) 0.038(6) 0.068(8) -0.004(5) -0.008(6) -0.021(5)
C37A 0.066(7) 0.027(5) 0.043(7) 0.005(5) -0.015(5) -0.020(5)
C38A 0.044(6) 0.044(6) 0.058(7) 0.008(5) -0.009(5) -0.015(5)
C39A 0.053(6) 0.042(6) 0.063(8) -0.003(5) -0.012(5) -0.012(5)

_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 C31 1.854(11) . ?
Si1 C1 1.870(10) . ?
Si1 C37 1.877(9) . ?
Si1 C34 1.886(11) . ?
O1 C26 1.224(11) . ?
O2 C29 1.214(11) . ?
C1 C2 1.330(13) . ?
C1 C24 1.522(12) . ?
C2 C3 1.501(15) . ?
C2 C14 1.577(13) . ?
C3 C4 1.508(14) . ?
C3 C25 1.563(12) . ?
C3 H3 1.0900 . ?
C4 C13 1.397(12) . ?
C4 C5 1.418(14) . ?
C5 C6 1.334(14) . ?
C5 H5 1.0800 . ?
C6 C7 1.428(13) . ?
C6 H6 1.0800 . ?
C7 C8 1.383(13) . ?
C7 C12 1.454(13) . ?
C8 C9 1.393(13) . ?
C8 H8 1.0800 . ?
C9 C10 1.398(14) . ?
C9 H9 1.0800 . ?
C10 C11 1.329(13) . ?
C10 H10 1.0800 . ?
C11 C12 1.448(12) . ?
C11 H11 1.0800 . ?
C12 C13 1.360(13) . ?
C13 C14 1.552(13) . ?
C14 C15 1.496(13) . ?
C14 C30 1.584(13) . ?
C15 C24 1.375(14) . ?
C15 C16 1.448(12) . ?
C16 C21 1.408(14) . ?
C16 C17 1.408(14) . ?
C17 C18 1.402(13) . ?
C17 H17 1.0800 . ?
C18 C19 1.363(14) . ?
C18 H18 1.0800 . ?
C19 C20 1.370(15) . ?
C19 H19 1.0800 . ?
C20 C21 1.422(13) . ?
C20 H20 1.0800 . ?
C21 C22 1.385(14) . ?
C22 C23 1.407(13) . ?
C22 H22 1.0800 . ?
C23 C24 1.391(14) . ?
C23 H23 1.0800 . ?
C25 C26 1.476(14) . ?
C25 C30 1.567(13) . ?
C25 H25 1.0900 . ?
C26 C27 1.442(14) . ?
C27 C28 1.334(14) . ?
C27 H27 1.0800 . ?
C28 C29 1.443(14) . ?
C28 H28 1.0800 . ?
C29 C30 1.484(15) . ?
C30 H30 1.0900 . ?
C31 C33 1.554(13) . ?
C31 C32 1.555(14) . ?
C31 H31 1.0900 . ?
C32 H32D 1.0899 . ?
C32 H32E 1.0899 . ?
C32 H32F 1.0899 . ?
C33 H33D 1.0899 . ?
C33 H33E 1.0899 . ?
C33 H33F 1.0899 . ?
C34 C36 1.527(13) . ?
C34 C35 1.547(14) . ?
C34 H34 1.0900 . ?
C35 H35D 1.0899 . ?
C35 H35E 1.0899 . ?
C35 H35F 1.0899 . ?
C36 H36D 1.0899 . ?
C36 H36E 1.0899 . ?
C36 H36F 1.0899 . ?
C37 C38 1.507(15) . ?
C37 C39 1.526(16) . ?
C37 H37 1.0900 . ?
C38 H38D 1.0899 . ?
C38 H38E 1.0899 . ?
C38 H38F 1.0899 . ?
C39 H39D 1.0899 . ?
C39 H39E 1.0899 . ?
C39 H39F 1.0899 . ?
Si1A C34A 1.868(12) . ?
Si1A C1A 1.886(10) . ?
Si1A C31A 1.887(10) . ?
Si1A C37A 1.889(11) . ?
O1A C26A 1.215(12) . ?
O2A C29A 1.220(11) . ?
C1A C2A 1.322(12) . ?
C1A C24A 1.507(13) . ?
C2A C14A 1.514(12) . ?
C2A C3A 1.520(14) . ?
C3A C4A 1.486(13) . ?
C3A C25A 1.574(13) . ?
C3A H3A 1.0900 . ?
C4A C13A 1.405(13) . ?
C4A C5A 1.416(12) . ?
C5A C6A 1.362(13) . ?
C5A H5A 1.0800 . ?
C6A C7A 1.447(14) . ?
C6A H6A 1.0800 . ?
C7A C8A 1.377(13) . ?
C7A C12A 1.430(12) . ?
C8A C9A 1.376(14) . ?
C8A H8A 1.0800 . ?
C9A C10A 1.407(13) . ?
C9A H9A 1.0800 . ?
C10A C11A 1.344(13) . ?
C10A H10A 1.0800 . ?
C11A C12A 1.454(14) . ?
C11A H11A 1.0800 . ?
C12A C13A 1.390(13) . ?
C13A C14A 1.543(12) . ?
C14A C15A 1.485(13) . ?
C14A C30A 1.614(14) . ?
C15A C24A 1.357(13) . ?
C15A C16A 1.459(13) . ?
C16A C17A 1.399(13) . ?
C16A C21A 1.413(13) . ?
C17A C18A 1.391(13) . ?
C17A H17A 1.0800 . ?
C18A C19A 1.368(14) . ?
C18A H18A 1.0800 . ?
C19A C20A 1.319(13) . ?
C19A H19A 1.0800 . ?
C20A C21A 1.439(13) . ?
C20A H20A 1.0800 . ?
C21A C22A 1.405(13) . ?
C22A C23A 1.380(13) . ?
C22A H22A 1.0800 . ?
C23A C24A 1.388(13) . ?
C23A H23A 1.0800 . ?
C25A C26A 1.487(14) . ?
C25A C30A 1.552(13) . ?
C25A H25A 1.0900 . ?
C26A C27A 1.446(14) . ?
C27A C28A 1.342(14) . ?
C27A H27A 1.0800 . ?
C28A C29A 1.453(14) . ?
C28A H28A 1.0800 . ?
C29A C30A 1.481(13) . ?
C30A H30A 1.0900 . ?
C31A C33A 1.508(14) . ?
C31A C32A 1.570(14) . ?
C31A H31A 1.0900 . ?
C32A H32A 1.0899 . ?
C32A H32B 1.0899 . ?
C32A H32C 1.0899 . ?
C33A H33A 1.0899 . ?
C33A H33B 1.0899 . ?
C33A H33C 1.0899 . ?
C34A C36A 1.516(15) . ?
C34A C35A 1.547(13) . ?
C34A H34A 1.0900 . ?
C35A H35A 1.0899 . ?
C35A H35B 1.0899 . ?
C35A H35C 1.0899 . ?
C36A H36A 1.0899 . ?
C36A H36B 1.0899 . ?
C36A H36C 1.0899 . ?
C37A C39A 1.542(16) . ?
C37A C38A 1.544(13) . ?
C37A H37A 1.0900 . ?
C38A H38A 1.0899 . ?
C38A H38B 1.0899 . ?
C38A H38C 1.0899 . ?
C39A H39A 1.0899 . ?
C39A H39B 1.0899 . ?
C39A H39C 1.0899 . ?

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
C31 Si1 C1 106.2(5) . . ?
C31 Si1 C37 106.7(4) . . ?
C1 Si1 C37 108.9(5) . . ?
C31 Si1 C34 115.7(5) . . ?
C1 Si1 C34 107.3(4) . . ?
C37 Si1 C34 111.7(5) . . ?
C2 C1 C24 103.9(8) . . ?
C2 C1 Si1 127.4(7) . . ?
C24 C1 Si1 128.6(8) . . ?
C1 C2 C3 147.1(9) . . ?
C1 C2 C14 114.6(8) . . ?
C3 C2 C14 97.9(8) . . ?
C2 C3 C4 97.5(7) . . ?
C2 C3 C25 98.9(7) . . ?
C4 C3 C25 108.7(8) . . ?
C2 C3 H3 116.3 . . ?
C4 C3 H3 116.3 . . ?
C25 C3 H3 116.3 . . ?
C13 C4 C5 119.7(9) . . ?
C13 C4 C3 110.0(8) . . ?
C5 C4 C3 130.2(8) . . ?
C6 C5 C4 120.1(9) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.7(9) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 120.9(8) . . ?
C8 C7 C12 121.1(8) . . ?
C6 C7 C12 117.9(8) . . ?
C7 C8 C9 120.8(9) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 117.9(9) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
C11 C10 C9 123.9(9) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 C11 C12 120.6(9) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 125.6(8) . . ?
C13 C12 C7 118.9(8) . . ?
C11 C12 C7 115.5(8) . . ?
C12 C13 C4 121.5(9) . . ?
C12 C13 C14 133.2(8) . . ?
C4 C13 C14 105.2(8) . . ?
C15 C14 C13 124.3(7) . . ?
C15 C14 C2 99.5(8) . . ?
C13 C14 C2 95.8(7) . . ?
C15 C14 C30 123.4(7) . . ?
C13 C14 C30 105.7(8) . . ?
C2 C14 C30 100.0(7) . . ?
C24 C15 C16 118.7(9) . . ?
C24 C15 C14 110.2(8) . . ?
C16 C15 C14 131.1(9) . . ?
C21 C16 C17 119.8(8) . . ?
C21 C16 C15 117.4(9) . . ?
C17 C16 C15 122.8(9) . . ?
C18 C17 C16 119.2(9) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 121.1(10) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.7(8) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 120.6(10) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C16 121.6(8) . . ?
C22 C21 C20 119.9(9) . . ?
C16 C21 C20 118.6(10) . . ?
C21 C22 C23 121.0(9) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 117.2(9) . . ?
C24 C23 H23 121.4 . . ?
C22 C23 H23 121.4 . . ?
C15 C24 C23 123.7(9) . . ?
C15 C24 C1 111.4(9) . . ?
C23 C24 C1 124.9(9) . . ?
C26 C25 C3 114.3(7) . . ?
C26 C25 C30 117.1(8) . . ?
C3 C25 C30 104.0(7) . . ?
C26 C25 H25 106.9 . . ?
C3 C25 H25 106.9 . . ?
C30 C25 H25 106.9 . . ?
O1 C26 C27 120.7(9) . . ?
O1 C26 C25 121.1(9) . . ?
C27 C26 C25 118.2(8) . . ?
C28 C27 C26 120.8(9) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 121.5(10) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
O2 C29 C28 119.5(10) . . ?
O2 C29 C30 123.1(9) . . ?
C28 C29 C30 117.4(9) . . ?
C29 C30 C25 113.0(8) . . ?
C29 C30 C14 116.1(8) . . ?
C25 C30 C14 103.3(7) . . ?
C29 C30 H30 108.0 . . ?
C25 C30 H30 108.0 . . ?
C14 C30 H30 108.0 . . ?
C33 C31 C32 107.7(8) . . ?
C33 C31 Si1 115.1(7) . . ?
C32 C31 Si1 116.6(8) . . ?
C33 C31 H31 105.4 . . ?
C32 C31 H31 105.4 . . ?
Si1 C31 H31 105.4 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C31 C33 H33D 109.5 . . ?
C31 C33 H33E 109.5 . . ?
H33D C33 H33E 109.5 . . ?
C31 C33 H33F 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C36 C34 C35 110.3(8) . . ?
C36 C34 Si1 113.4(8) . . ?
C35 C34 Si1 113.8(7) . . ?
C36 C34 H34 106.2 . . ?
C35 C34 H34 106.2 . . ?
Si1 C34 H34 106.2 . . ?
C34 C35 H35D 109.5 . . ?
C34 C35 H35E 109.5 . . ?
H35D C35 H35E 109.5 . . ?
C34 C35 H35F 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C34 C36 H36D 109.5 . . ?
C34 C36 H36E 109.5 . . ?
H36D C36 H36E 109.5 . . ?
C34 C36 H36F 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C38 C37 C39 110.9(9) . . ?
C38 C37 Si1 114.9(7) . . ?
C39 C37 Si1 111.2(7) . . ?
C38 C37 H37 106.4 . . ?
C39 C37 H37 106.4 . . ?
Si1 C37 H37 106.4 . . ?
C37 C38 H38D 109.5 . . ?
C37 C38 H38E 109.5 . . ?
H38D C38 H38E 109.5 . . ?
C37 C38 H38F 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C37 C39 H39D 109.5 . . ?
C37 C39 H39E 109.5 . . ?
H39D C39 H39E 109.5 . . ?
C37 C39 H39F 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
C34A Si1A C1A 109.7(4) . . ?
C34A Si1A C31A 115.3(5) . . ?
C1A Si1A C31A 106.7(4) . . ?
C34A Si1A C37A 108.8(4) . . ?
C1A Si1A C37A 108.7(4) . . ?
C31A Si1A C37A 107.5(5) . . ?
C2A C1A C24A 104.2(8) . . ?
C2A C1A Si1A 125.7(7) . . ?
C24A C1A Si1A 130.0(7) . . ?
C1A C2A C14A 114.3(8) . . ?
C1A C2A C3A 146.5(8) . . ?
C14A C2A C3A 99.2(7) . . ?
C4A C3A C2A 97.3(8) . . ?
C4A C3A C25A 106.3(7) . . ?
C2A C3A C25A 99.2(7) . . ?
C4A C3A H3A 117.0 . . ?
C2A C3A H3A 117.0 . . ?
C25A C3A H3A 117.0 . . ?
C13A C4A C5A 120.2(8) . . ?
C13A C4A C3A 111.0(7) . . ?
C5A C4A C3A 128.8(8) . . ?
C6A C5A C4A 119.1(9) . . ?
C6A C5A H5A 120.5 . . ?
C4A C5A H5A 120.5 . . ?
C5A C6A C7A 122.4(8) . . ?
C5A C6A H6A 118.8 . . ?
C7A C6A H6A 118.8 . . ?
C8A C7A C12A 121.5(9) . . ?
C8A C7A C6A 121.3(8) . . ?
C12A C7A C6A 117.2(8) . . ?
C9A C8A C7A 120.6(8) . . ?
C9A C8A H8A 119.7 . . ?
C7A C8A H8A 119.7 . . ?
C8A C9A C10A 120.0(9) . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C11A C10A C9A 120.6(9) . . ?
C11A C10A H10A 119.7 . . ?
C9A C10A H10A 119.7 . . ?
C10A C11A C12A 121.7(8) . . ?
C10A C11A H11A 119.1 . . ?
C12A C11A H11A 119.1 . . ?
C13A C12A C7A 119.9(9) . . ?
C13A C12A C11A 124.6(8) . . ?
C7A C12A C11A 115.5(8) . . ?
C12A C13A C4A 120.9(8) . . ?
C12A C13A C14A 135.2(8) . . ?
C4A C13A C14A 103.9(8) . . ?
C15A C14A C2A 101.3(7) . . ?
C15A C14A C13A 126.5(8) . . ?
C2A C14A C13A 98.0(6) . . ?
C15A C14A C30A 118.3(7) . . ?
C2A C14A C30A 97.2(7) . . ?
C13A C14A C30A 107.9(7) . . ?
C24A C15A C16A 118.7(9) . . ?
C24A C15A C14A 109.1(8) . . ?
C16A C15A C14A 132.0(8) . . ?
C17A C16A C21A 118.5(8) . . ?
C17A C16A C15A 124.4(9) . . ?
C21A C16A C15A 117.1(8) . . ?
C18A C17A C16A 120.1(9) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C19A C18A C17A 120.4(9) . . ?
C19A C18A H18A 119.8 . . ?
C17A C18A H18A 119.8 . . ?
C20A C19A C18A 122.0(9) . . ?
C20A C19A H19A 119.0 . . ?
C18A C19A H19A 119.0 . . ?
C19A C20A C21A 120.2(9) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
C22A C21A C16A 121.6(8) . . ?
C22A C21A C20A 119.6(9) . . ?
C16A C21A C20A 118.8(8) . . ?
C23A C22A C21A 119.6(9) . . ?
C23A C22A H22A 120.2 . . ?
C21A C22A H22A 120.2 . . ?
C22A C23A C24A 119.4(9) . . ?
C22A C23A H23A 120.3 . . ?
C24A C23A H23A 120.3 . . ?
C15A C24A C23A 123.5(9) . . ?
C15A C24A C1A 111.1(8) . . ?
C23A C24A C1A 125.5(9) . . ?
C26A C25A C30A 119.3(8) . . ?
C26A C25A C3A 108.8(7) . . ?
C30A C25A C3A 103.6(8) . . ?
C26A C25A H25A 108.2 . . ?
C30A C25A H25A 108.2 . . ?
C3A C25A H25A 108.2 . . ?
O1A C26A C27A 120.7(9) . . ?
O1A C26A C25A 121.2(9) . . ?
C27A C26A C25A 118.1(9) . . ?
C28A C27A C26A 124.2(10) . . ?
C28A C27A H27A 117.9 . . ?
C26A C27A H27A 117.9 . . ?
C27A C28A C29A 120.8(9) . . ?
C27A C28A H28A 119.6 . . ?
C29A C28A H28A 119.6 . . ?
O2A C29A C28A 118.5(9) . . ?
O2A C29A C30A 120.1(9) . . ?
C28A C29A C30A 121.3(9) . . ?
C29A C30A C25A 114.5(8) . . ?
C29A C30A C14A 116.1(8) . . ?
C25A C30A C14A 103.9(7) . . ?
C29A C30A H30A 107.3 . . ?
C25A C30A H30A 107.3 . . ?
C14A C30A H30A 107.3 . . ?
C33A C31A C32A 110.1(8) . . ?
C33A C31A Si1A 113.4(7) . . ?
C32A C31A Si1A 114.5(7) . . ?
C33A C31A H31A 106.0 . . ?
C32A C31A H31A 106.0 . . ?
Si1A C31A H31A 106.0 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C36A C34A C35A 110.0(9) . . ?
C36A C34A Si1A 116.1(7) . . ?
C35A C34A Si1A 112.6(8) . . ?
C36A C34A H34A 105.7 . . ?
C35A C34A H34A 105.7 . . ?
Si1A C34A H34A 105.7 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C39A C37A C38A 109.0(8) . . ?
C39A C37A Si1A 110.9(6) . . ?
C38A C37A Si1A 113.7(7) . . ?
C39A C37A H37A 107.7 . . ?
C38A C37A H37A 107.7 . . ?
Si1A C37A H37A 107.7 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?

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
C31 Si1 C1 C2 14.1(9) . . . . ?
C37 Si1 C1 C2 -100.4(8) . . . . ?
C34 Si1 C1 C2 138.5(8) . . . . ?
C31 Si1 C1 C24 -169.9(7) . . . . ?
C37 Si1 C1 C24 75.6(8) . . . . ?
C34 Si1 C1 C24 -45.5(8) . . . . ?
C24 C1 C2 C3 -173.7(13) . . . . ?
Si1 C1 C2 C3 3.1(19) . . . . ?
C24 C1 C2 C14 -2.2(9) . . . . ?
Si1 C1 C2 C14 174.6(6) . . . . ?
C1 C2 C3 C4 119.8(15) . . . . ?
C14 C2 C3 C4 -52.4(7) . . . . ?
C1 C2 C3 C25 -129.8(14) . . . . ?
C14 C2 C3 C25 58.0(7) . . . . ?
C2 C3 C4 C13 31.9(9) . . . . ?
C25 C3 C4 C13 -70.2(10) . . . . ?
C2 C3 C4 C5 -147.2(10) . . . . ?
C25 C3 C4 C5 110.7(11) . . . . ?
C13 C4 C5 C6 -4.8(14) . . . . ?
C3 C4 C5 C6 174.3(9) . . . . ?
C4 C5 C6 C7 2.3(14) . . . . ?
C5 C6 C7 C8 -179.8(9) . . . . ?
C5 C6 C7 C12 -1.0(14) . . . . ?
C6 C7 C8 C9 179.5(9) . . . . ?
C12 C7 C8 C9 0.7(14) . . . . ?
C7 C8 C9 C10 -2.2(14) . . . . ?
C8 C9 C10 C11 4.6(15) . . . . ?
C9 C10 C11 C12 -5.2(14) . . . . ?
C10 C11 C12 C13 -178.8(9) . . . . ?
C10 C11 C12 C7 3.3(13) . . . . ?
C8 C7 C12 C13 -179.2(9) . . . . ?
C6 C7 C12 C13 2.0(13) . . . . ?
C8 C7 C12 C11 -1.1(13) . . . . ?
C6 C7 C12 C11 -179.9(8) . . . . ?
C11 C12 C13 C4 177.6(9) . . . . ?
C7 C12 C13 C4 -4.6(13) . . . . ?
C11 C12 C13 C14 2.2(16) . . . . ?
C7 C12 C13 C14 -179.9(9) . . . . ?
C5 C4 C13 C12 6.0(14) . . . . ?
C3 C4 C13 C12 -173.3(8) . . . . ?
C5 C4 C13 C14 -177.5(8) . . . . ?
C3 C4 C13 C14 3.2(10) . . . . ?
C12 C13 C14 C15 35.4(15) . . . . ?
C4 C13 C14 C15 -140.5(9) . . . . ?
C12 C13 C14 C2 141.0(10) . . . . ?
C4 C13 C14 C2 -34.9(9) . . . . ?
C12 C13 C14 C30 -116.9(11) . . . . ?
C4 C13 C14 C30 67.2(8) . . . . ?
C1 C2 C14 C15 5.1(9) . . . . ?
C3 C2 C14 C15 -179.5(7) . . . . ?
C1 C2 C14 C13 -121.2(8) . . . . ?
C3 C2 C14 C13 54.2(7) . . . . ?
C1 C2 C14 C30 131.7(8) . . . . ?
C3 C2 C14 C30 -52.9(8) . . . . ?
C13 C14 C15 C24 97.7(10) . . . . ?
C2 C14 C15 C24 -6.0(9) . . . . ?
C30 C14 C15 C24 -114.7(9) . . . . ?
C13 C14 C15 C16 -84.6(12) . . . . ?
C2 C14 C15 C16 171.7(8) . . . . ?
C30 C14 C15 C16 63.0(13) . . . . ?
C24 C15 C16 C21 -5.4(12) . . . . ?
C14 C15 C16 C21 177.0(8) . . . . ?
C24 C15 C16 C17 173.3(8) . . . . ?
C14 C15 C16 C17 -4.2(14) . . . . ?
C21 C16 C17 C18 -0.4(12) . . . . ?
C15 C16 C17 C18 -179.2(8) . . . . ?
C16 C17 C18 C19 1.3(13) . . . . ?
C17 C18 C19 C20 -1.7(14) . . . . ?
C18 C19 C20 C21 1.3(14) . . . . ?
C17 C16 C21 C22 -179.0(8) . . . . ?
C15 C16 C21 C22 -0.2(12) . . . . ?
C17 C16 C21 C20 0.0(12) . . . . ?
C15 C16 C21 C20 178.8(8) . . . . ?
C19 C20 C21 C22 178.6(9) . . . . ?
C19 C20 C21 C16 -0.5(13) . . . . ?
C16 C21 C22 C23 4.1(14) . . . . ?
C20 C21 C22 C23 -174.9(8) . . . . ?
C21 C22 C23 C24 -2.4(13) . . . . ?
C16 C15 C24 C23 7.5(13) . . . . ?
C14 C15 C24 C23 -174.5(8) . . . . ?
C16 C15 C24 C1 -172.6(7) . . . . ?
C14 C15 C24 C1 5.4(10) . . . . ?
C22 C23 C24 C15 -3.6(13) . . . . ?
C22 C23 C24 C1 176.6(8) . . . . ?
C2 C1 C24 C15 -1.9(10) . . . . ?
Si1 C1 C24 C15 -178.7(7) . . . . ?
C2 C1 C24 C23 177.9(8) . . . . ?
Si1 C1 C24 C23 1.2(12) . . . . ?
C2 C3 C25 C26 -170.4(8) . . . . ?
C4 C3 C25 C26 -69.3(10) . . . . ?
C2 C3 C25 C30 -41.4(9) . . . . ?
C4 C3 C25 C30 59.7(9) . . . . ?
C3 C25 C26 O1 -42.1(12) . . . . ?
C30 C25 C26 O1 -164.1(8) . . . . ?
C3 C25 C26 C27 140.9(8) . . . . ?
C30 C25 C26 C27 18.8(11) . . . . ?
O1 C26 C27 C28 158.7(9) . . . . ?
C25 C26 C27 C28 -24.2(13) . . . . ?
C26 C27 C28 C29 -1.1(14) . . . . ?
C27 C28 C29 O2 -147.8(10) . . . . ?
C27 C28 C29 C30 31.4(13) . . . . ?
O2 C29 C30 C25 145.9(9) . . . . ?
C28 C29 C30 C25 -33.2(11) . . . . ?
O2 C29 C30 C14 26.8(13) . . . . ?
C28 C29 C30 C14 -152.3(8) . . . . ?
C26 C25 C30 C29 9.0(11) . . . . ?
C3 C25 C30 C29 -118.2(9) . . . . ?
C26 C25 C30 C14 135.2(8) . . . . ?
C3 C25 C30 C14 8.0(9) . . . . ?
C15 C14 C30 C29 -100.9(10) . . . . ?
C13 C14 C30 C29 51.7(9) . . . . ?
C2 C14 C30 C29 150.6(8) . . . . ?
C15 C14 C30 C25 134.9(9) . . . . ?
C13 C14 C30 C25 -72.5(8) . . . . ?
C2 C14 C30 C25 26.4(9) . . . . ?
C1 Si1 C31 C33 65.8(9) . . . . ?
C37 Si1 C31 C33 -178.2(8) . . . . ?
C34 Si1 C31 C33 -53.2(10) . . . . ?
C1 Si1 C31 C32 -166.6(7) . . . . ?
C37 Si1 C31 C32 -50.6(9) . . . . ?
C34 Si1 C31 C32 74.5(8) . . . . ?
C31 Si1 C34 C36 72.3(8) . . . . ?
C1 Si1 C34 C36 -46.0(8) . . . . ?
C37 Si1 C34 C36 -165.3(7) . . . . ?
C31 Si1 C34 C35 -54.9(8) . . . . ?
C1 Si1 C34 C35 -173.2(7) . . . . ?
C37 Si1 C34 C35 67.5(8) . . . . ?
C31 Si1 C37 C38 168.4(9) . . . . ?
C1 Si1 C37 C38 -77.4(10) . . . . ?
C34 Si1 C37 C38 40.9(10) . . . . ?
C31 Si1 C37 C39 -64.6(8) . . . . ?
C1 Si1 C37 C39 49.6(8) . . . . ?
C34 Si1 C37 C39 168.0(7) . . . . ?
C34A Si1A C1A C2A 143.3(8) . . . . ?
C31A Si1A C1A C2A 17.7(9) . . . . ?
C37A Si1A C1A C2A -98.0(8) . . . . ?
C34A Si1A C1A C24A -39.3(9) . . . . ?
C31A Si1A C1A C24A -164.9(8) . . . . ?
C37A Si1A C1A C24A 79.4(9) . . . . ?
C24A C1A C2A C14A 0.3(10) . . . . ?
Si1A C1A C2A C14A 178.3(6) . . . . ?
C24A C1A C2A C3A -176.9(13) . . . . ?
Si1A C1A C2A C3A 1.1(19) . . . . ?
C1A C2A C3A C4A -132.3(14) . . . . ?
C14A C2A C3A C4A 50.3(7) . . . . ?
C1A C2A C3A C25A 119.8(14) . . . . ?
C14A C2A C3A C25A -57.6(8) . . . . ?
C2A C3A C4A C13A -30.0(9) . . . . ?
C25A C3A C4A C13A 71.9(9) . . . . ?
C2A C3A C4A C5A 151.1(9) . . . . ?
C25A C3A C4A C5A -107.0(10) . . . . ?
C13A C4A C5A C6A 2.6(14) . . . . ?
C3A C4A C5A C6A -178.5(9) . . . . ?
C4A C5A C6A C7A 1.5(14) . . . . ?
C5A C6A C7A C8A 178.1(9) . . . . ?
C5A C6A C7A C12A -2.4(13) . . . . ?
C12A C7A C8A C9A 2.6(14) . . . . ?
C6A C7A C8A C9A -177.9(9) . . . . ?
C7A C8A C9A C10A -1.0(14) . . . . ?
C8A C9A C10A C11A 0.4(14) . . . . ?
C9A C10A C11A C12A -1.4(14) . . . . ?
C8A C7A C12A C13A 178.6(9) . . . . ?
C6A C7A C12A C13A -1.0(13) . . . . ?
C8A C7A C12A C11A -3.4(13) . . . . ?
C6A C7A C12A C11A 177.1(8) . . . . ?
C10A C11A C12A C13A -179.3(9) . . . . ?
C10A C11A C12A C7A 2.8(13) . . . . ?
C7A C12A C13A C4A 5.1(13) . . . . ?
C11A C12A C13A C4A -172.8(9) . . . . ?
C7A C12A C13A C14A -178.5(9) . . . . ?
C11A C12A C13A C14A 3.6(16) . . . . ?
C5A C4A C13A C12A -6.0(13) . . . . ?
C3A C4A C13A C12A 175.0(8) . . . . ?
C5A C4A C13A C14A 176.6(8) . . . . ?
C3A C4A C13A C14A -2.4(10) . . . . ?
C1A C2A C14A C15A -0.7(9) . . . . ?
C3A C2A C14A C15A 177.8(7) . . . . ?
C1A C2A C14A C13A 129.2(8) . . . . ?
C3A C2A C14A C13A -52.3(8) . . . . ?
C1A C2A C14A C30A -121.4(8) . . . . ?
C3A C2A C14A C30A 57.0(7) . . . . ?
C12A C13A C14A C15A -32.4(15) . . . . ?
C4A C13A C14A C15A 144.4(9) . . . . ?
C12A C13A C14A C2A -142.8(11) . . . . ?
C4A C13A C14A C2A 34.0(9) . . . . ?
C12A C13A C14A C30A 116.8(11) . . . . ?
C4A C13A C14A C30A -66.3(8) . . . . ?
C2A C14A C15A C24A 0.7(9) . . . . ?
C13A C14A C15A C24A -108.2(10) . . . . ?
C30A C14A C15A C24A 105.3(9) . . . . ?
C2A C14A C15A C16A -174.2(9) . . . . ?
C13A C14A C15A C16A 76.9(13) . . . . ?
C30A C14A C15A C16A -69.6(12) . . . . ?
C24A C15A C16A C17A -177.7(9) . . . . ?
C14A C15A C16A C17A -3.1(15) . . . . ?
C24A C15A C16A C21A 2.1(12) . . . . ?
C14A C15A C16A C21A 176.7(9) . . . . ?
C21A C16A C17A C18A 0.4(13) . . . . ?
C15A C16A C17A C18A -179.8(8) . . . . ?
C16A C17A C18A C19A -0.8(14) . . . . ?
C17A C18A C19A C20A 1.6(14) . . . . ?
C18A C19A C20A C21A -1.9(14) . . . . ?
C17A C16A C21A C22A -178.7(9) . . . . ?
C15A C16A C21A C22A 1.4(13) . . . . ?
C17A C16A C21A C20A -0.7(13) . . . . ?
C15A C16A C21A C20A 179.5(8) . . . . ?
C19A C20A C21A C22A 179.5(9) . . . . ?
C19A C20A C21A C16A 1.4(13) . . . . ?
C16A C21A C22A C23A -2.3(14) . . . . ?
C20A C21A C22A C23A 179.6(9) . . . . ?
C21A C22A C23A C24A -0.4(13) . . . . ?
C16A C15A C24A C23A -5.0(14) . . . . ?
C14A C15A C24A C23A 179.3(8) . . . . ?
C16A C15A C24A C1A 175.1(7) . . . . ?
C14A C15A C24A C1A -0.6(10) . . . . ?
C22A C23A C24A C15A 4.2(14) . . . . ?
C22A C23A C24A C1A -175.9(8) . . . . ?
C2A C1A C24A C15A 0.2(10) . . . . ?
Si1A C1A C24A C15A -177.6(7) . . . . ?
C2A C1A C24A C23A -179.7(9) . . . . ?
Si1A C1A C24A C23A 2.5(14) . . . . ?
C4A C3A C25A C26A 60.7(10) . . . . ?
C2A C3A C25A C26A 161.2(8) . . . . ?
C4A C3A C25A C30A -67.2(8) . . . . ?
C2A C3A C25A C30A 33.3(8) . . . . ?
C30A C25A C26A O1A -178.5(8) . . . . ?
C3A C25A C26A O1A 63.0(12) . . . . ?
C30A C25A C26A C27A 1.9(13) . . . . ?
C3A C25A C26A C27A -116.5(9) . . . . ?
O1A C26A C27A C28A 175.9(10) . . . . ?
C25A C26A C27A C28A -4.5(15) . . . . ?
C26A C27A C28A C29A -3.3(16) . . . . ?
C27A C28A C29A O2A -161.7(10) . . . . ?
C27A C28A C29A C30A 14.2(15) . . . . ?
O2A C29A C30A C25A 160.3(9) . . . . ?
C28A C29A C30A C25A -15.6(13) . . . . ?
O2A C29A C30A C14A -78.6(11) . . . . ?
C28A C29A C30A C14A 105.5(11) . . . . ?
C26A C25A C30A C29A 7.6(12) . . . . ?
C3A C25A C30A C29A 128.7(8) . . . . ?
C26A C25A C30A C14A -120.0(8) . . . . ?
C3A C25A C30A C14A 1.1(9) . . . . ?
C15A C14A C30A C29A 91.4(10) . . . . ?
C2A C14A C30A C29A -161.7(8) . . . . ?
C13A C14A C30A C29A -60.8(9) . . . . ?
C15A C14A C30A C25A -142.0(8) . . . . ?
C2A C14A C30A C25A -35.0(8) . . . . ?
C13A C14A C30A C25A 65.9(8) . . . . ?
C34A Si1A C31A C33A -57.1(8) . . . . ?
C1A Si1A C31A C33A 64.9(8) . . . . ?
C37A Si1A C31A C33A -178.6(7) . . . . ?
C34A Si1A C31A C32A 70.5(9) . . . . ?
C1A Si1A C31A C32A -167.5(8) . . . . ?
C37A Si1A C31A C32A -51.0(9) . . . . ?
C1A Si1A C34A C36A -47.1(8) . . . . ?
C31A Si1A C34A C36A 73.3(8) . . . . ?
C37A Si1A C34A C36A -165.8(7) . . . . ?
C1A Si1A C34A C35A -175.3(7) . . . . ?
C31A Si1A C34A C35A -54.8(8) . . . . ?
C37A Si1A C34A C35A 66.0(8) . . . . ?
C34A Si1A C37A C39A 172.6(7) . . . . ?
C1A Si1A C37A C39A 53.3(8) . . . . ?
C31A Si1A C37A C39A -61.9(8) . . . . ?
C34A Si1A C37A C38A 49.4(8) . . . . ?
C1A Si1A C37A C38A -69.9(8) . . . . ?
C31A Si1A C37A C38A 174.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        23.49
_diffrn_measured_fraction_theta_full 0.935
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 952133'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_d050413_0m
_audit_creation_date             2013-07-22
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H34 O2 Si, 0.25(C4 H10 O)'
_chemical_formula_sum            'C34 H36.50 O3.25 Si'
_chemical_formula_weight         525.22
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.218(8)
_cell_length_b                   19.296(4)
_cell_length_c                   8.5140(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.665(4)
_cell_angle_gamma                90
_cell_volume                     6278(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9264
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.27

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2244
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9748
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_process_details   SADABS

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42742
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.61
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.998
_reflns_number_total             7289
_reflns_number_gt                5487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       
;
Bruker (2010). SAINT Release 7.68A. Integration Software for Single Crystal
Data. Bruker AXS Inc., Madison, USA.
;

_computing_data_reduction        
;
Bruker (2010). SAINT Release 7.68A. Integration Software for Single Crystal
Data. Bruker AXS Inc., Madison, USA.
;

_computing_structure_solution    
;SHELXS-97 (Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;SHELXS-97 (Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1886
_refine_special_details          
;
A structural model consisting of the host plus 1 ether solvate molecule was
 developed; however, positions for the idealized solvate molecule was poorly
 determined. This model converged with wR2 = 0.266 and R1 = 0.09 for 348
 parameters with 0 restraints against 7289 data. Since positions for the
 solvate molecules were poorly determined a second structural model was
 refined with contributions from the solvate molecules removed from the
 diffraction data using the mask procedure in OLEX2.
 No positions for the host network differed by more than two su's between
 these two refined models. The electron count from the "mask" model
 suggests two disordered solvate molecules in the unit cell.
 The "mask" data are reported here.

Contains 2 disordered ether per unit cell.
The voids are extremely large due to "channel" formations that extend
indefinitely along the b-axis.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C28(H28), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Si1 Si 0.41540(2) 0.17902(3) 1.14333(7) 0.02679(17) Uani 1 1 d . . . . .
O1 O 0.37405(4) 0.03826(8) 0.70771(18) 0.0333(4) Uani 1 1 d . . . . .
O2 O 0.29974(4) 0.18861(7) 1.07246(17) 0.0265(3) Uani 1 1 d . . . . .
C1 C 0.44740(9) 0.29831(19) 1.2836(5) 0.0772(11) Uani 1 1 d . . . . .
H1A H 0.4485 0.3547 1.2883 0.116 Uiso 1 1 calc R U . . .
H1B H 0.4725 0.2781 1.2444 0.116 Uiso 1 1 calc R U . . .
H1C H 0.4418 0.2780 1.4001 0.116 Uiso 1 1 calc R U . . .
C2 C 0.41851(6) 0.27599(13) 1.1686(3) 0.0354(5) Uani 1 1 d . . . . .
H2 H 0.4256 0.2970 1.0544 0.042 Uiso 1 1 calc R U . . .
C3 C 0.38348(5) 0.15864(11) 0.9761(2) 0.0248(4) Uani 1 1 d . . . . .
C4 C 0.37505(5) 0.09193(11) 0.9533(2) 0.0251(4) Uani 1 1 d . . . . .
H4 H 0.3823 0.0559 1.0452 0.030 Uiso 1 1 calc R U . . .
C5 C 0.35643(6) 0.06264(10) 0.8114(2) 0.0246(4) Uani 1 1 d . . . . .
C6 C 0.31757(6) 0.05542(10) 0.8081(2) 0.0240(4) Uani 1 1 d . . . . .
C7 C 0.30457(6) -0.00712(11) 0.7402(2) 0.0282(5) Uani 1 1 d . . . . .
H7 H 0.3225 -0.0437 0.6892 0.034 Uiso 1 1 calc R U . . .
C8 C 0.26976(6) -0.02099(11) 0.7394(2) 0.0288(5) Uani 1 1 d . . . . .
H8 H 0.2604 -0.0691 0.6894 0.035 Uiso 1 1 calc R U . . .
C9 C 0.24560(6) 0.02640(10) 0.8029(2) 0.0252(4) Uani 1 1 d . . . . .
C10 C 0.20913(6) 0.01263(11) 0.7988(3) 0.0299(5) Uani 1 1 d . . . . .
H10 H 0.1996 -0.0343 0.7437 0.036 Uiso 1 1 calc R U . . .
C11 C 0.18586(6) 0.05785(12) 0.8634(3) 0.0325(5) Uani 1 1 d . . . . .
H11 H 0.1582 0.0463 0.8609 0.039 Uiso 1 1 calc R U . . .
C12 C 0.38401(7) 0.30981(13) 1.2121(3) 0.0446(6) Uani 1 1 d . . . . .
H12A H 0.3779 0.2975 1.3337 0.067 Uiso 1 1 calc R U . . .
H12B H 0.3632 0.2903 1.1353 0.067 Uiso 1 1 calc R U . . .
H12C H 0.3861 0.3658 1.1985 0.067 Uiso 1 1 calc R U . . .
C13 C 0.36825(5) 0.21043(11) 0.8667(2) 0.0245(4) Uani 1 1 d . . . . .
C14 C 0.38969(6) 0.25737(11) 0.7817(2) 0.0293(5) Uani 1 1 d . . . . .
H14 H 0.4177 0.2563 0.7997 0.035 Uiso 1 1 calc R U . . .
C15 C 0.37545(6) 0.30369(11) 0.6778(3) 0.0308(5) Uani 1 1 d . . . . .
H15 H 0.3924 0.3384 0.6147 0.037 Uiso 1 1 calc R U . . .
C16 C 0.33893(6) 0.30700(11) 0.6513(2) 0.0276(5) Uani 1 1 d . . . . .
C17 C 0.32362(6) 0.35444(11) 0.5434(3) 0.0325(5) Uani 1 1 d . . . . .
H17 H 0.3402 0.3888 0.4772 0.039 Uiso 1 1 calc R U . . .
C18 C 0.28811(7) 0.35720(11) 0.5222(3) 0.0340(5) Uani 1 1 d . . . . .
H18 H 0.2769 0.3931 0.4384 0.041 Uiso 1 1 calc R U . . .
C19 C 0.26596(6) 0.31324(11) 0.6097(3) 0.0310(5) Uani 1 1 d . . . . .
H19 H 0.2379 0.3169 0.5947 0.037 Uiso 1 1 calc R U . . .
C20 C 0.27984(6) 0.26617(11) 0.7128(2) 0.0271(5) Uani 1 1 d . . . . .
H20 H 0.2627 0.2325 0.7777 0.033 Uiso 1 1 calc R U . . .
C21 C 0.31686(6) 0.26100(10) 0.7356(2) 0.0245(4) Uani 1 1 d . . . . .
C22 C 0.33235(5) 0.21339(10) 0.8435(2) 0.0225(4) Uani 1 1 d . . . . .
C23 C 0.30851(5) 0.16911(10) 0.9426(2) 0.0210(4) Uani 1 1 d . . . . .
C24 C 0.29478(5) 0.10260(10) 0.8734(2) 0.0224(4) Uani 1 1 d . . . . .
C25 C 0.25792(5) 0.08938(10) 0.8724(2) 0.0233(4) Uani 1 1 d . . . . .
C26 C 0.23293(6) 0.13516(11) 0.9377(2) 0.0270(5) Uani 1 1 d . . . . .
H26 H 0.2416 0.1830 0.9914 0.032 Uiso 1 1 calc R U . . .
C27 C 0.19811(6) 0.11973(12) 0.9336(3) 0.0310(5) Uani 1 1 d . . . . .
H27 H 0.1796 0.1553 0.9847 0.037 Uiso 1 1 calc R U . . .
C28 C 0.40020(6) 0.13052(12) 1.3222(2) 0.0301(5) Uani 1 1 d . . . . .
H28 H 0.3981 0.0764 1.2864 0.036 Uiso 1 1 calc R U . . .
C29 C 0.36397(6) 0.15088(13) 1.3813(3) 0.0348(5) Uani 1 1 d . . . . .
H29A H 0.3552 0.1128 1.4669 0.052 Uiso 1 1 calc R U . . .
H29B H 0.3455 0.1525 1.2827 0.052 Uiso 1 1 calc R U . . .
H29C H 0.3654 0.2018 1.4363 0.052 Uiso 1 1 calc R U . . .
C30 C 0.42703(6) 0.13172(16) 1.4583(3) 0.0437(6) Uani 1 1 d . . . . .
H30A H 0.4284 0.1838 1.5076 0.066 Uiso 1 1 calc R U . . .
H30B H 0.4527 0.1168 1.4148 0.066 Uiso 1 1 calc R U . . .
H30C H 0.4190 0.0954 1.5491 0.066 Uiso 1 1 calc R U . . .
C31 C 0.45992(6) 0.14445(14) 1.0863(3) 0.0405(6) Uani 1 1 d . . . . .
H31 H 0.4781 0.1603 1.1792 0.049 Uiso 1 1 calc R U . . .
C32 C 0.46160(8) 0.06501(17) 1.0791(4) 0.0593(8) Uani 1 1 d . . . . .
H32A H 0.4453 0.0465 0.9819 0.089 Uiso 1 1 calc R U . . .
H32B H 0.4521 0.0434 1.1890 0.089 Uiso 1 1 calc R U . . .
H32C H 0.4886 0.0487 1.0614 0.089 Uiso 1 1 calc R U . . .
C33 C 0.47335(7) 0.1767(2) 0.9347(4) 0.0669(10) Uani 1 1 d . . . . .
H33A H 0.5003 0.1603 0.9158 0.100 Uiso 1 1 calc R U . . .
H33B H 0.4724 0.2330 0.9440 0.100 Uiso 1 1 calc R U . . .
H33C H 0.4570 0.1599 0.8362 0.100 Uiso 1 1 calc R U . . .

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 0.0237(3) 0.0358(3) 0.0208(3) -0.0018(2) -0.0007(2) 0.0036(2)
O1 0.0405(9) 0.0355(9) 0.0240(8) -0.0045(6) 0.0074(7) 0.0031(7)
O2 0.0294(8) 0.0313(8) 0.0187(7) -0.0038(6) -0.0002(6) 0.0022(6)
C1 0.0524(19) 0.065(2) 0.113(3) -0.026(2) -0.032(2) -0.0081(16)
C2 0.0329(12) 0.0413(13) 0.0319(13) -0.0007(10) -0.0011(10) -0.0038(10)
C3 0.0246(10) 0.0319(11) 0.0179(10) 0.0001(8) 0.0029(8) 0.0033(8)
C4 0.0268(10) 0.0307(11) 0.0179(10) 0.0019(8) 0.0012(8) 0.0050(8)
C5 0.0357(11) 0.0188(9) 0.0192(10) 0.0023(8) 0.0024(8) 0.0040(8)
C6 0.0349(11) 0.0229(10) 0.0142(9) 0.0014(7) 0.0007(8) 0.0019(8)
C7 0.0404(12) 0.0268(11) 0.0175(10) -0.0009(8) 0.0016(9) 0.0008(9)
C8 0.0432(13) 0.0245(10) 0.0187(10) 0.0008(8) -0.0002(9) -0.0037(9)
C9 0.0351(11) 0.0253(10) 0.0152(9) 0.0038(7) -0.0034(8) -0.0038(8)
C10 0.0391(12) 0.0278(11) 0.0226(11) 0.0039(8) -0.0044(9) -0.0049(9)
C11 0.0325(12) 0.0360(12) 0.0287(12) 0.0057(9) -0.0054(9) -0.0039(10)
C12 0.0508(16) 0.0333(13) 0.0494(16) -0.0084(11) -0.0063(13) 0.0081(11)
C13 0.0304(11) 0.0265(10) 0.0167(10) -0.0025(8) -0.0011(8) 0.0002(8)
C14 0.0321(11) 0.0330(11) 0.0229(11) 0.0001(9) 0.0026(9) -0.0012(9)
C15 0.0396(13) 0.0289(11) 0.0240(11) 0.0011(8) 0.0036(9) -0.0025(9)
C16 0.0408(13) 0.0241(10) 0.0179(10) -0.0031(8) 0.0004(9) 0.0043(9)
C17 0.0503(14) 0.0261(11) 0.0211(11) 0.0010(8) 0.0029(10) 0.0031(10)
C18 0.0556(15) 0.0264(11) 0.0199(11) -0.0007(8) -0.0079(10) 0.0085(10)
C19 0.0432(13) 0.0269(11) 0.0226(11) -0.0044(8) -0.0093(9) 0.0065(9)
C20 0.0352(12) 0.0251(10) 0.0209(10) -0.0049(8) -0.0045(9) 0.0021(9)
C21 0.0339(11) 0.0229(10) 0.0167(10) -0.0038(7) -0.0023(8) 0.0010(8)
C22 0.0298(11) 0.0221(10) 0.0157(9) -0.0031(7) -0.0007(8) 0.0034(8)
C23 0.0249(10) 0.0215(9) 0.0165(10) -0.0001(7) -0.0046(8) 0.0060(8)
C24 0.0310(11) 0.0236(10) 0.0125(9) 0.0005(7) -0.0022(8) 0.0009(8)
C25 0.0308(11) 0.0246(10) 0.0144(9) 0.0029(7) -0.0021(8) -0.0005(8)
C26 0.0341(11) 0.0275(11) 0.0193(10) 0.0011(8) -0.0046(9) 0.0010(9)
C27 0.0332(12) 0.0347(12) 0.0250(11) 0.0001(9) -0.0039(9) 0.0017(9)
C28 0.0330(12) 0.0361(12) 0.0212(11) -0.0019(9) -0.0036(9) 0.0018(9)
C29 0.0346(12) 0.0467(14) 0.0234(11) 0.0004(10) 0.0028(9) -0.0037(10)
C30 0.0367(13) 0.0691(18) 0.0253(12) 0.0052(11) -0.0057(10) 0.0002(12)
C31 0.0278(12) 0.0625(17) 0.0312(13) -0.0063(11) -0.0007(10) 0.0152(11)
C32 0.0432(16) 0.073(2) 0.062(2) -0.0167(16) -0.0003(14) 0.0291(15)
C33 0.0336(15) 0.123(3) 0.0439(17) 0.0126(18) 0.0124(12) 0.0242(16)

_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 C2 1.887(3) . ?
Si1 C3 1.905(2) . ?
Si1 C28 1.885(2) . ?
Si1 C31 1.896(2) . ?
O1 C5 1.211(2) . ?
O2 C23 1.219(2) . ?
C1 H1A 1.0899 . ?
C1 H1B 1.0899 . ?
C1 H1C 1.0899 . ?
C1 C2 1.529(4) . ?
C2 H2 1.0900 . ?
C2 C12 1.521(4) . ?
C3 C4 1.340(3) . ?
C3 C13 1.481(3) . ?
C4 H4 1.0800 . ?
C4 C5 1.506(3) . ?
C5 C6 1.492(3) . ?
C6 C7 1.425(3) . ?
C6 C24 1.381(3) . ?
C7 H7 1.0800 . ?
C7 C8 1.357(3) . ?
C8 H8 1.0800 . ?
C8 C9 1.411(3) . ?
C9 C10 1.419(3) . ?
C9 C25 1.429(3) . ?
C10 H10 1.0800 . ?
C10 C11 1.366(3) . ?
C11 H11 1.0800 . ?
C11 C27 1.412(3) . ?
C12 H12A 1.0899 . ?
C12 H12B 1.0899 . ?
C12 H12C 1.0899 . ?
C13 C14 1.424(3) . ?
C13 C22 1.385(3) . ?
C14 H14 1.0800 . ?
C14 C15 1.366(3) . ?
C15 H15 1.0800 . ?
C15 C16 1.412(3) . ?
C16 C17 1.418(3) . ?
C16 C21 1.424(3) . ?
C17 H17 1.0800 . ?
C17 C18 1.368(3) . ?
C18 H18 1.0800 . ?
C18 C19 1.416(3) . ?
C19 H19 1.0800 . ?
C19 C20 1.366(3) . ?
C20 H20 1.0800 . ?
C20 C21 1.429(3) . ?
C21 C22 1.423(3) . ?
C22 C23 1.513(3) . ?
C23 C24 1.504(3) . ?
C24 C25 1.431(3) . ?
C25 C26 1.419(3) . ?
C26 H26 1.0800 . ?
C26 C27 1.364(3) . ?
C27 H27 1.0800 . ?
C28 H28 1.0900 . ?
C28 C29 1.530(3) . ?
C28 C30 1.539(3) . ?
C29 H29A 1.0899 . ?
C29 H29B 1.0899 . ?
C29 H29C 1.0899 . ?
C30 H30A 1.0899 . ?
C30 H30B 1.0899 . ?
C30 H30C 1.0899 . ?
C31 H31 1.0900 . ?
C31 C32 1.536(4) . ?
C31 C33 1.527(4) . ?
C32 H32A 1.0899 . ?
C32 H32B 1.0899 . ?
C32 H32C 1.0899 . ?
C33 H33A 1.0899 . ?
C33 H33B 1.0899 . ?
C33 H33C 1.0899 . ?

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
C2 Si1 C3 109.19(10) . . ?
C2 Si1 C31 108.82(12) . . ?
C28 Si1 C2 114.83(11) . . ?
C28 Si1 C3 107.48(10) . . ?
C28 Si1 C31 108.56(11) . . ?
C31 Si1 C3 107.74(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
Si1 C2 H2 106.4 . . ?
C1 C2 Si1 113.4(2) . . ?
C1 C2 H2 106.4 . . ?
C12 C2 Si1 113.56(16) . . ?
C12 C2 C1 110.2(2) . . ?
C12 C2 H2 106.4 . . ?
C4 C3 Si1 117.19(16) . . ?
C4 C3 C13 117.72(19) . . ?
C13 C3 Si1 125.05(15) . . ?
C3 C4 H4 117.0 . . ?
C3 C4 C5 125.96(19) . . ?
C5 C4 H4 117.0 . . ?
O1 C5 C4 117.97(19) . . ?
O1 C5 C6 120.79(19) . . ?
C6 C5 C4 120.76(17) . . ?
C7 C6 C5 115.40(18) . . ?
C24 C6 C5 124.28(18) . . ?
C24 C6 C7 120.2(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 121.07(19) . . ?
C8 C9 C25 119.70(19) . . ?
C10 C9 C25 119.23(19) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C27 119.7(2) . . ?
C27 C11 H11 120.1 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C3 121.66(19) . . ?
C22 C13 C3 119.92(19) . . ?
C22 C13 C14 118.42(19) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 122.1(2) . . ?
C15 C16 C21 118.77(19) . . ?
C17 C16 C21 119.1(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 118.63(19) . . ?
C22 C21 C16 118.89(19) . . ?
C22 C21 C20 122.44(19) . . ?
C13 C22 C21 121.50(19) . . ?
C13 C22 C23 119.95(17) . . ?
C21 C22 C23 118.40(18) . . ?
O2 C23 C22 120.34(17) . . ?
O2 C23 C24 121.35(18) . . ?
C24 C23 C22 118.24(16) . . ?
C6 C24 C23 120.09(18) . . ?
C6 C24 C25 120.34(18) . . ?
C25 C24 C23 119.55(17) . . ?
C9 C25 C24 118.27(18) . . ?
C26 C25 C9 118.12(19) . . ?
C26 C25 C24 123.61(19) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C11 C27 H27 119.5 . . ?
C26 C27 C11 120.9(2) . . ?
C26 C27 H27 119.5 . . ?
Si1 C28 H28 105.8 . . ?
C29 C28 Si1 115.27(15) . . ?
C29 C28 H28 105.8 . . ?
C29 C28 C30 110.24(19) . . ?
C30 C28 Si1 113.08(16) . . ?
C30 C28 H28 105.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31 106.4 . . ?
C32 C31 Si1 113.54(19) . . ?
C32 C31 H31 106.4 . . ?
C33 C31 Si1 112.61(18) . . ?
C33 C31 H31 106.4 . . ?
C33 C31 C32 111.0(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
Si1 C3 C4 C5 -167.05(16) . . . . ?
Si1 C3 C13 C14 52.9(3) . . . . ?
Si1 C3 C13 C22 -127.94(18) . . . . ?
O1 C5 C6 C7 33.1(3) . . . . ?
O1 C5 C6 C24 -150.8(2) . . . . ?
O2 C23 C24 C6 -131.5(2) . . . . ?
O2 C23 C24 C25 50.0(3) . . . . ?
C2 Si1 C28 C29 59.59(19) . . . . ?
C2 Si1 C28 C30 -68.5(2) . . . . ?
C2 Si1 C31 C32 174.0(2) . . . . ?
C2 Si1 C31 C33 -58.8(2) . . . . ?
C3 Si1 C2 C1 -171.6(2) . . . . ?
C3 Si1 C2 C12 61.7(2) . . . . ?
C3 Si1 C28 C29 -62.10(18) . . . . ?
C3 Si1 C28 C30 169.80(17) . . . . ?
C3 Si1 C31 C32 -67.7(2) . . . . ?
C3 Si1 C31 C33 59.5(2) . . . . ?
C3 C4 C5 O1 95.5(3) . . . . ?
C3 C4 C5 C6 -92.4(3) . . . . ?
C3 C13 C14 C15 178.2(2) . . . . ?
C3 C13 C22 C21 -178.00(18) . . . . ?
C3 C13 C22 C23 6.5(3) . . . . ?
C4 C3 C13 C14 -124.9(2) . . . . ?
C4 C3 C13 C22 54.2(3) . . . . ?
C4 C5 C6 C7 -138.72(19) . . . . ?
C4 C5 C6 C24 37.4(3) . . . . ?
C5 C6 C7 C8 176.13(18) . . . . ?
C5 C6 C24 C23 5.1(3) . . . . ?
C5 C6 C24 C25 -176.43(17) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C6 C24 C25 C9 0.2(3) . . . . ?
C6 C24 C25 C26 179.75(18) . . . . ?
C7 C6 C24 C23 -179.00(17) . . . . ?
C7 C6 C24 C25 -0.5(3) . . . . ?
C7 C8 C9 C10 178.54(19) . . . . ?
C7 C8 C9 C25 -1.4(3) . . . . ?
C8 C9 C10 C11 178.5(2) . . . . ?
C8 C9 C25 C24 0.8(3) . . . . ?
C8 C9 C25 C26 -178.82(18) . . . . ?
C9 C10 C11 C27 0.9(3) . . . . ?
C9 C25 C26 C27 -0.3(3) . . . . ?
C10 C9 C25 C24 -179.21(18) . . . . ?
C10 C9 C25 C26 1.2(3) . . . . ?
C10 C11 C27 C26 0.1(3) . . . . ?
C13 C3 C4 C5 11.0(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C13 C22 C23 O2 83.4(2) . . . . ?
C13 C22 C23 C24 -99.4(2) . . . . ?
C14 C13 C22 C21 1.2(3) . . . . ?
C14 C13 C22 C23 -174.30(17) . . . . ?
C14 C15 C16 C17 -179.7(2) . . . . ?
C14 C15 C16 C21 0.2(3) . . . . ?
C15 C16 C17 C18 -178.9(2) . . . . ?
C15 C16 C21 C20 177.78(18) . . . . ?
C15 C16 C21 C22 0.0(3) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C16 C21 C22 C13 -0.7(3) . . . . ?
C16 C21 C22 C23 174.81(17) . . . . ?
C17 C16 C21 C20 -2.4(3) . . . . ?
C17 C16 C21 C22 179.87(18) . . . . ?
C17 C18 C19 C20 -1.9(3) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C16 1.4(3) . . . . ?
C19 C20 C21 C22 179.06(19) . . . . ?
C20 C21 C22 C13 -178.37(19) . . . . ?
C20 C21 C22 C23 -2.8(3) . . . . ?
C21 C16 C17 C18 1.3(3) . . . . ?
C21 C22 C23 O2 -92.2(2) . . . . ?
C21 C22 C23 C24 85.0(2) . . . . ?
C22 C13 C14 C15 -1.0(3) . . . . ?
C22 C23 C24 C6 51.3(2) . . . . ?
C22 C23 C24 C25 -127.15(19) . . . . ?
C23 C24 C25 C9 178.68(17) . . . . ?
C23 C24 C25 C26 -1.8(3) . . . . ?
C24 C6 C7 C8 -0.1(3) . . . . ?
C24 C25 C26 C27 -179.85(19) . . . . ?
C25 C9 C10 C11 -1.5(3) . . . . ?
C25 C26 C27 C11 -0.4(3) . . . . ?
C28 Si1 C2 C1 67.7(2) . . . . ?
C28 Si1 C2 C12 -59.1(2) . . . . ?
C28 Si1 C31 C32 48.4(2) . . . . ?
C28 Si1 C31 C33 175.6(2) . . . . ?
C31 Si1 C2 C1 -54.2(3) . . . . ?
C31 Si1 C2 C12 179.06(18) . . . . ?
C31 Si1 C28 C29 -178.38(16) . . . . ?
C31 Si1 C28 C30 53.5(2) . . . . ?

_olex_mask_details               
;
Total solvent accessible volume / cell = 1238.7 Ang^3 [19.7%]
Total electron count / cell = 86.9

gridding: (200,108,48)
Void #Grid points Vol/A^3 Vol/%  Centre of mass (frac)   Eigenvectors (frac)
 1   98492   596.4   9.5  (-0.000, 0.000,-0.331)  1  (-0.004, 1.000,-0.000)
                                                  2  ( 0.998, 0.004, 0.062)
                                                  3  (-0.062, 0.000, 0.998)
 2    1894    11.5   0.2  (-0.000, 0.448, 0.250)  1  ( 0.006, 0.000, 1.000)
                                                  2  ( 0.000, 1.000, 0.000)
                                                  3  ( 1.000, 0.000,-0.006)
 3    1894    11.5   0.2  ( 0.000, 0.552, 0.750)  1  ( 0.006, 0.000, 1.000)
                                                  2  ( 0.000, 1.000, 0.000)
                                                  3  ( 1.000, 0.000,-0.006)
 4   98492   596.4   9.5  ( 0.500, 0.500,-0.383)  1  ( 0.002, 1.000, 0.000)
                                                  2  ( 0.996,-0.002, 0.087)
                                                  3  (-0.087,-0.000, 0.996)
 5    1894    11.5   0.2  ( 0.500, 0.052, 0.750)  1  ( 0.006, 0.000, 1.000)
                                                  2  ( 0.000, 1.000, 0.000)
                                                  3  ( 1.000, 0.000,-0.006)
 6    1894    11.5   0.2  ( 0.500, 0.948, 0.250)  1  ( 0.006, 0.000, 1.000)
                                                  2  ( 0.000, 1.000, 0.000)
                                                  3  ( 1.000, 0.000,-0.006)

Void  Vol/Ang^3  #Electrons
   1      596.4         41.0
   2       11.5          1.2
   3       11.5          1.2
   4      596.4         41.0
   5       11.5          1.2
   6       11.5          1.2
;
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.973

_shelx_res_file                  
;
TITL mo_d050413_0m in C2/c
CELL 0.71073 38.2181 19.2956 8.514 90 90.665 90
ZERR 8 0.0081 0.004 0.0018 0 0.004 0
LATT 7
SYMM -X,+Y,0.5-Z

SFAC C H O Si
UNIT 272 292 26 8

L.S. 6
PLAN  -5 0 0
SIZE 0.08 0.18 0.26
TEMP -173.14
HTAB
BOND $H
CONF
fmap 2
acta
REM <HKL>/Users/bcher/xray/d050413/work/mo_d050413_0m-mask.hkl</HKL>

WGHT    0.100000
FVAR       0.07531
SI1   4    0.415403    0.179021    1.143327    11.00000    0.02367    0.03585 =
         0.02082   -0.00181   -0.00073    0.00360
O1    3    0.374046    0.038261    0.707712    11.00000    0.04052    0.03552 =
         0.02401   -0.00447    0.00743    0.00311
O2    3    0.299736    0.188609    1.072455    11.00000    0.02943    0.03134 =
         0.01873   -0.00380   -0.00020    0.00223
C1    1    0.447401    0.298314    1.283610    11.00000    0.05238    0.06527 =
         0.11306   -0.02617   -0.03156   -0.00814
AFIX 137  1.0899
H1A   2    0.448549    0.354717    1.288320    11.00000   -1.50000
H1B   2    0.472456    0.278108    1.244371    11.00000   -1.50000
H1C   2    0.441789    0.278031    1.400111    11.00000   -1.50000
AFIX   0
C2    1    0.418510    0.275987    1.168597    11.00000    0.03286    0.04131 =
         0.03187   -0.00071   -0.00111   -0.00384
AFIX  13  1.0900
H2    2    0.425570    0.296957    1.054389    11.00000   -1.20000
AFIX   0
C3    1    0.383476    0.158642    0.976127    11.00000    0.02458    0.03192 =
         0.01787    0.00013    0.00285    0.00332
C4    1    0.375054    0.091934    0.953347    11.00000    0.02677    0.03065 =
         0.01792    0.00193    0.00122    0.00496
AFIX  43  1.0800
H4    2    0.382290    0.055905    1.045206    11.00000   -1.20000
AFIX   0
C5    1    0.356426    0.062639    0.811380    11.00000    0.03574    0.01885 =
         0.01916    0.00232    0.00239    0.00397
C6    1    0.317566    0.055423    0.808090    11.00000    0.03495    0.02286 =
         0.01417    0.00136    0.00067    0.00185
C7    1    0.304573   -0.007121    0.740239    11.00000    0.04040    0.02680 =
         0.01750   -0.00091    0.00164    0.00084
AFIX  43  1.0800
H7    2    0.322541   -0.043721    0.689150    11.00000   -1.20000
AFIX   0
C8    1    0.269762   -0.020987    0.739412    11.00000    0.04318    0.02450 =
         0.01873    0.00080   -0.00018   -0.00373
AFIX  43  1.0800
H8    2    0.260393   -0.069061    0.689403    11.00000   -1.20000
AFIX   0
C9    1    0.245600    0.026404    0.802853    11.00000    0.03509    0.02528 =
         0.01525    0.00378   -0.00338   -0.00379
C10   1    0.209134    0.012629    0.798755    11.00000    0.03908    0.02775 =
         0.02263    0.00394   -0.00437   -0.00492
AFIX  43  1.0800
H10   2    0.199635   -0.034276    0.743734    11.00000   -1.20000
AFIX   0
C11   1    0.185860    0.057851    0.863418    11.00000    0.03249    0.03605 =
         0.02869    0.00570   -0.00545   -0.00392
AFIX  43  1.0800
H11   2    0.158205    0.046322    0.860895    11.00000   -1.20000
AFIX   0
C12   1    0.384006    0.309814    1.212111    11.00000    0.05077    0.03335 =
         0.04939   -0.00840   -0.00629    0.00808
AFIX 137  1.0899
H12A  2    0.377919    0.297537    1.333727    11.00000   -1.50000
H12B  2    0.363230    0.290328    1.135254    11.00000   -1.50000
H12C  2    0.386145    0.365816    1.198534    11.00000   -1.50000
AFIX   0
C13   1    0.368254    0.210434    0.866713    11.00000    0.03038    0.02649 =
         0.01668   -0.00245   -0.00108    0.00019
C14   1    0.389687    0.257373    0.781702    11.00000    0.03206    0.03299 =
         0.02288    0.00007    0.00265   -0.00120
AFIX  43  1.0800
H14   2    0.417702    0.256328    0.799716    11.00000   -1.20000
AFIX   0
C15   1    0.375447    0.303693    0.677786    11.00000    0.03959    0.02891 =
         0.02403    0.00106    0.00361   -0.00245
AFIX  43  1.0800
H15   2    0.392423    0.338421    0.614713    11.00000   -1.20000
AFIX   0
C16   1    0.338931    0.307002    0.651321    11.00000    0.04076    0.02412 =
         0.01792   -0.00309    0.00039    0.00426
C17   1    0.323625    0.354436    0.543416    11.00000    0.05035    0.02610 =
         0.02113    0.00100    0.00291    0.00312
AFIX  43  1.0800
H17   2    0.340196    0.388777    0.477187    11.00000   -1.20000
AFIX   0
C18   1    0.288111    0.357198    0.522244    11.00000    0.05558    0.02638 =
         0.01992   -0.00067   -0.00785    0.00851
AFIX  43  1.0800
H18   2    0.276908    0.393114    0.438369    11.00000   -1.20000
AFIX   0
C19   1    0.265961    0.313242    0.609662    11.00000    0.04320    0.02687 =
         0.02257   -0.00440   -0.00928    0.00646
AFIX  43  1.0800
H19   2    0.237922    0.316947    0.594733    11.00000   -1.20000
AFIX   0
C20   1    0.279841    0.266171    0.712782    11.00000    0.03524    0.02514 =
         0.02087   -0.00489   -0.00451    0.00213
AFIX  43  1.0800
H20   2    0.262667    0.232520    0.777712    11.00000   -1.20000
AFIX   0
C21   1    0.316858    0.261004    0.735615    11.00000    0.03389    0.02290 =
         0.01671   -0.00381   -0.00234    0.00102
C22   1    0.332350    0.213392    0.843537    11.00000    0.02981    0.02208 =
         0.01571   -0.00308   -0.00066    0.00344
C23   1    0.308508    0.169110    0.942591    11.00000    0.02486    0.02154 =
         0.01648   -0.00011   -0.00462    0.00596
C24   1    0.294780    0.102598    0.873421    11.00000    0.03103    0.02361 =
         0.01247    0.00047   -0.00215    0.00091
C25   1    0.257925    0.089378    0.872407    11.00000    0.03082    0.02460 =
         0.01442    0.00293   -0.00207   -0.00052
C26   1    0.232930    0.135161    0.937661    11.00000    0.03412    0.02750 =
         0.01930    0.00106   -0.00455    0.00102
AFIX  43  1.0800
H26   2    0.241617    0.182956    0.991385    11.00000   -1.20000
AFIX   0
C27   1    0.198106    0.119728    0.933567    11.00000    0.03317    0.03465 =
         0.02504    0.00012   -0.00385    0.00169
AFIX  43  1.0800
H27   2    0.179636    0.155320    0.984681    11.00000   -1.20000
AFIX   0
C28   1    0.400197    0.130516    1.322161    11.00000    0.03298    0.03612 =
         0.02124   -0.00190   -0.00365    0.00180
AFIX  13  1.0900
H28   2    0.398050    0.076433    1.286359    11.00000   -1.20000
AFIX   0
C29   1    0.363975    0.150879    1.381263    11.00000    0.03456    0.04667 =
         0.02336    0.00045    0.00284   -0.00372
AFIX 137  1.0899
H29A  2    0.355213    0.112845    1.466897    11.00000   -1.50000
H29B  2    0.345540    0.152483    1.282688    11.00000   -1.50000
H29C  2    0.365364    0.201816    1.436314    11.00000   -1.50000
AFIX   0
C30   1    0.427035    0.131720    1.458346    11.00000    0.03669    0.06909 =
         0.02526    0.00518   -0.00574    0.00017
AFIX 137  1.0899
H30A  2    0.428444    0.183795    1.507613    11.00000   -1.50000
H30B  2    0.452664    0.116832    1.414786    11.00000   -1.50000
H30C  2    0.418999    0.095387    1.549068    11.00000   -1.50000
AFIX   0
C31   1    0.459922    0.144451    1.086265    11.00000    0.02780    0.06250 =
         0.03125   -0.00633   -0.00074    0.01516
AFIX  13  1.0900
H31   2    0.478092    0.160258    1.179163    11.00000   -1.20000
AFIX   0
C32   1    0.461597    0.065007    1.079101    11.00000    0.04316    0.07263 =
         0.06214   -0.01665   -0.00030    0.02914
AFIX 137  1.0899
H32A  2    0.445302    0.046510    0.981912    11.00000   -1.50000
H32B  2    0.452108    0.043400    1.188953    11.00000   -1.50000
H32C  2    0.488571    0.048718    1.061351    11.00000   -1.50000
AFIX   0
C33   1    0.473346    0.176713    0.934698    11.00000    0.03363    0.12346 =
         0.04390    0.01258    0.01242    0.02419
AFIX 137  1.0899
H33A  2    0.500255    0.160282    0.915754    11.00000   -1.50000
H33B  2    0.472385    0.233018    0.943956    11.00000   -1.50000
H33C  2    0.456983    0.159871    0.836190    11.00000   -1.50000
AFIX   0
HKLF 4

REM  mo_d050413_0m in C2/c
REM R1 =  0.0599 for    5297 Fo > 4sig(Fo)  and  0.0832 for all    7289 data
REM    331 parameters refined using      0 restraints

END

WGHT      0.0879      5.8960

REM Instructions for potential hydrogen bonds
EQIV $1 x, -y, z+1/2
HTAB C4 O1_$1

REM Highest difference peak  0.281,  deepest hole -0.421,  1-sigma level  0.063
Q1    1   0.3871  0.0531  0.9855  11.00000  0.05    0.28
Q2    1   0.4450  0.3133  1.1292  11.00000  0.05    0.25
Q3    1   0.2509  0.0590  0.8140  11.00000  0.05    0.25
Q4    1   0.2998  0.1286  0.9124  11.00000  0.05    0.24
Q5    1   0.4394  0.1688  1.0739  11.00000  0.05    0.24
;
_shelxl_version_number           2013-4
_database_code_depnum_ccdc_archive 'CCDC 952134'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_d080713_0ma
_audit_creation_date             2013-07-15
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr  9 2013 14:10:59, GUI svn.r4458)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H36 Si'
_chemical_formula_sum            'C33 H36 Si'
_chemical_formula_weight         460.71
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8447(4)
_cell_length_b                   18.3363(9)
_cell_length_c                   17.4324(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.902(2)
_cell_angle_gamma                90
_cell_volume                     2564.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.57
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0501 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.9548.
The \l/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'orangish yellow'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42779
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  'Bruker/Nonius Kappa Apex2'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4967
_reflns_number_total             5905
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.064
_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/[\s^2^(Fo^2^)+(0.0435P)^2^+2.2028P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C12(H12), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Si1 Si -0.12244(5) 0.46771(2) 0.24192(3) 0.01734(11) Uani 1 1 d . . . . .
C1 C 0.0239(2) 0.55634(10) 0.39306(11) 0.0267(4) Uani 1 1 d . . . . .
H1A H 0.1304 0.5590 0.3884 0.040 Uiso 1 1 calc R U . . .
H1B H 0.0225 0.5127 0.4252 0.040 Uiso 1 1 calc R U . . .
H1C H 0.0104 0.5998 0.4223 0.040 Uiso 1 1 calc R U . . .
C2 C -0.1196(2) 0.55230(9) 0.30420(10) 0.0205(3) Uani 1 1 d . . . . .
H2 H -0.2241 0.5504 0.3130 0.025 Uiso 1 1 calc R U . . .
C3 C 0.04141(19) 0.47108(9) 0.19568(10) 0.0190(3) Uani 1 1 d . . . . .
H3 H 0.0447 0.4228 0.1697 0.023 Uiso 1 1 calc R U . . .
C4 C 0.01701(19) 0.52994(9) 0.13270(10) 0.0190(3) Uani 1 1 d . . . . .
C5 C 0.14842(19) 0.57711(8) 0.15896(9) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.1271(2) 0.62801(9) 0.08976(10) 0.0189(3) Uani 1 1 d . . . . .
C7 C 0.2332(2) 0.67775(9) 0.07331(10) 0.0220(3) Uani 1 1 d . . . . .
C8 C 0.4063(2) 0.68307(9) 0.12303(11) 0.0246(4) Uani 1 1 d . . . . .
H8 H 0.4573 0.6521 0.1708 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5028(2) 0.73211(10) 0.10384(12) 0.0299(4) Uani 1 1 d . . . . .
H9 H 0.6189 0.7352 0.1388 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4306(3) 0.77770(10) 0.03263(13) 0.0320(4) Uani 1 1 d . . . . .
H10 H 0.4967 0.8132 0.0212 0.038 Uiso 1 1 calc R U . . .
C11 C -0.0503(3) 0.31380(10) 0.27647(14) 0.0356(4) Uani 1 1 d . . . . .
H11A H -0.0142 0.2758 0.3201 0.053 Uiso 1 1 calc R U . . .
H11B H 0.0331 0.3193 0.2536 0.053 Uiso 1 1 calc R U . . .
H11C H -0.1575 0.3000 0.2309 0.053 Uiso 1 1 calc R U . . .
C12 C -0.0695(2) 0.38629(9) 0.31534(11) 0.0238(4) Uani 1 1 d . . . . .
H12 H 0.0428 0.3970 0.3615 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1139(2) 0.55006(9) 0.04765(10) 0.0218(3) Uani 1 1 d . . . . .
H13A H -0.2196 0.5639 0.0505 0.026 Uiso 1 1 calc R U . . .
H13B H -0.1353 0.5098 0.0065 0.026 Uiso 1 1 calc R U . . .
C14 C -0.0340(2) 0.61451(10) 0.02566(11) 0.0240(4) Uani 1 1 d . . . . .
C15 C 0.1631(2) 0.72083(9) -0.00275(11) 0.0254(4) Uani 1 1 d . . . . .
C16 C -0.0043(3) 0.70925(10) -0.06071(11) 0.0300(4) Uani 1 1 d . . . . .
H16 H -0.0518 0.7395 -0.1093 0.036 Uiso 1 1 calc R U . . .
C17 C -0.0998(2) 0.65563(10) -0.04872(11) 0.0288(4) Uani 1 1 d . . . . .
H17 H -0.2094 0.6465 -0.0904 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2656(3) 0.77086(10) -0.01988(12) 0.0301(4) Uani 1 1 d . . . . .
H18 H 0.2188 0.8005 -0.0691 0.036 Uiso 1 1 calc R U . . .
C19 C 0.26618(19) 0.55636(9) 0.24482(10) 0.0173(3) Uani 1 1 d . . . . .
C20 C 0.40729(19) 0.59200(9) 0.30907(10) 0.0200(3) Uani 1 1 d . . . . .
C21 C 0.4430(2) 0.66786(10) 0.30783(11) 0.0222(3) Uani 1 1 d . . . . .
H21 H 0.3691 0.6977 0.2633 0.027 Uiso 1 1 calc R U . . .
C22 C 0.5818(2) 0.69801(10) 0.36976(12) 0.0280(4) Uani 1 1 d . . . . .
H22 H 0.6045 0.7484 0.3672 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6924(2) 0.65519(11) 0.43765(11) 0.0276(4) Uani 1 1 d . . . . .
H23 H 0.7915 0.6760 0.4791 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6552(2) 0.58391(11) 0.44290(11) 0.0256(4) Uani 1 1 d . . . . .
H24 H 0.7282 0.5557 0.4895 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5107(2) 0.55038(10) 0.38092(10) 0.0214(3) Uani 1 1 d . . . . .
C26 C 0.4658(2) 0.47806(9) 0.38979(11) 0.0229(3) Uani 1 1 d . . . . .
H26 H 0.5397 0.4492 0.4354 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3171(2) 0.44846(9) 0.33382(10) 0.0214(3) Uani 1 1 d . . . . .
H27 H 0.2848 0.4011 0.3433 0.026 Uiso 1 1 calc R U . . .
C28 C 0.21289(19) 0.48902(9) 0.26223(10) 0.0190(3) Uani 1 1 d . . . . .
C29 C -0.1294(2) 0.62338(9) 0.25604(12) 0.0282(4) Uani 1 1 d . . . . .
H29A H -0.1566 0.6638 0.2848 0.042 Uiso 1 1 calc R U . . .
H29B H -0.2161 0.6190 0.1982 0.042 Uiso 1 1 calc R U . . .
H29C H -0.0217 0.6327 0.2544 0.042 Uiso 1 1 calc R U . . .
C30 C -0.3347(2) 0.46418(10) 0.14926(11) 0.0227(3) Uani 1 1 d . . . . .
H30 H -0.3504 0.5130 0.1213 0.027 Uiso 1 1 calc R U . . .
C31 C -0.4790(2) 0.45616(13) 0.17556(13) 0.0376(5) Uani 1 1 d . . . . .
H31A H -0.5841 0.4686 0.1277 0.056 Uiso 1 1 calc R U . . .
H31B H -0.4611 0.4890 0.2229 0.056 Uiso 1 1 calc R U . . .
H31C H -0.4840 0.4057 0.1929 0.056 Uiso 1 1 calc R U . . .
C32 C -0.3526(2) 0.40852(12) 0.08081(12) 0.0347(4) Uani 1 1 d . . . . .
H32A H -0.3485 0.3591 0.1031 0.052 Uiso 1 1 calc R U . . .
H32B H -0.2614 0.4148 0.0635 0.052 Uiso 1 1 calc R U . . .
H32C H -0.4595 0.4158 0.0319 0.052 Uiso 1 1 calc R U . . .
C33 C -0.1868(3) 0.37718(12) 0.35944(14) 0.0388(5) Uani 1 1 d . . . . .
H33A H -0.2944 0.3581 0.3189 0.058 Uiso 1 1 calc R U . . .
H33B H -0.2035 0.4246 0.3807 0.058 Uiso 1 1 calc R U . . .
H33C H -0.1372 0.3430 0.4068 0.058 Uiso 1 1 calc R U . . .

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 0.0173(2) 0.0166(2) 0.0214(2) -0.00158(17) 0.01138(17) -0.00128(16)
C1 0.0239(8) 0.0297(9) 0.0255(9) -0.0063(7) 0.0093(7) -0.0004(7)
C2 0.0190(7) 0.0220(8) 0.0225(8) -0.0035(6) 0.0106(7) -0.0002(6)
C3 0.0199(7) 0.0185(8) 0.0223(8) 0.0011(6) 0.0124(6) 0.0010(6)
C4 0.0192(7) 0.0206(8) 0.0203(8) 0.0002(6) 0.0112(6) 0.0021(6)
C5 0.0176(7) 0.0181(7) 0.0159(7) 0.0019(6) 0.0095(6) 0.0026(6)
C6 0.0249(8) 0.0177(7) 0.0169(7) 0.0016(6) 0.0115(7) 0.0044(6)
C7 0.0309(9) 0.0180(8) 0.0225(8) 0.0000(6) 0.0164(7) 0.0033(7)
C8 0.0318(9) 0.0217(8) 0.0250(8) 0.0005(7) 0.0167(7) 0.0013(7)
C9 0.0352(10) 0.0274(9) 0.0348(10) -0.0022(8) 0.0222(8) -0.0033(8)
C10 0.0499(12) 0.0211(9) 0.0398(11) 0.0001(8) 0.0333(10) -0.0029(8)
C11 0.0466(12) 0.0195(9) 0.0459(12) 0.0019(8) 0.0247(10) -0.0025(8)
C12 0.0250(8) 0.0219(8) 0.0300(9) 0.0031(7) 0.0171(7) -0.0015(7)
C13 0.0199(8) 0.0255(8) 0.0185(8) 0.0010(6) 0.0066(6) 0.0016(6)
C14 0.0288(9) 0.0243(8) 0.0206(8) 0.0015(7) 0.0119(7) 0.0058(7)
C15 0.0414(10) 0.0190(8) 0.0210(8) 0.0020(6) 0.0181(8) 0.0098(7)
C16 0.0445(11) 0.0249(9) 0.0243(9) 0.0056(7) 0.0182(8) 0.0101(8)
C17 0.0308(9) 0.0304(9) 0.0213(8) 0.0025(7) 0.0072(7) 0.0067(8)
C18 0.0520(12) 0.0190(8) 0.0292(9) 0.0048(7) 0.0267(9) 0.0071(8)
C19 0.0159(7) 0.0221(8) 0.0176(7) 0.0034(6) 0.0105(6) 0.0051(6)
C20 0.0174(7) 0.0277(9) 0.0198(8) 0.0014(6) 0.0126(6) 0.0027(6)
C21 0.0200(8) 0.0275(9) 0.0208(8) 0.0029(7) 0.0102(7) -0.0005(7)
C22 0.0279(9) 0.0285(9) 0.0302(9) -0.0037(7) 0.0148(8) -0.0056(7)
C23 0.0189(8) 0.0399(10) 0.0244(9) -0.0028(8) 0.0095(7) -0.0033(7)
C24 0.0166(8) 0.0427(11) 0.0188(8) -0.0029(7) 0.0086(6) -0.0008(7)
C25 0.0180(7) 0.0292(9) 0.0203(8) 0.0011(7) 0.0112(6) 0.0023(6)
C26 0.0206(8) 0.0268(9) 0.0254(8) 0.0063(7) 0.0137(7) 0.0054(7)
C27 0.0201(8) 0.0232(8) 0.0250(8) 0.0090(7) 0.0136(7) 0.0056(6)
C28 0.0180(7) 0.0220(8) 0.0222(8) 0.0034(6) 0.0136(6) 0.0032(6)
C29 0.0361(10) 0.0196(8) 0.0308(10) -0.0038(7) 0.0159(8) 0.0026(7)
C30 0.0195(8) 0.0255(9) 0.0247(8) -0.0071(7) 0.0109(7) -0.0025(6)
C31 0.0193(8) 0.0611(14) 0.0346(10) -0.0191(10) 0.0135(8) -0.0105(9)
C32 0.0281(9) 0.0420(11) 0.0315(10) -0.0173(9) 0.0103(8) -0.0019(8)
C33 0.0412(11) 0.0386(11) 0.0504(13) 0.0144(10) 0.0328(10) 0.0024(9)

_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 C2 1.8873(17) . ?
Si1 C3 1.9333(15) . ?
Si1 C12 1.8925(17) . ?
Si1 C30 1.8931(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.536(2) . ?
C2 H2 1.0000 . ?
C2 C29 1.533(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.489(2) . ?
C3 C28 1.508(2) . ?
C4 C5 1.364(2) . ?
C4 C13 1.493(2) . ?
C5 C6 1.473(2) . ?
C5 C19 1.469(2) . ?
C6 C7 1.422(2) . ?
C6 C14 1.414(2) . ?
C7 C8 1.409(2) . ?
C7 C15 1.440(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.407(3) . ?
C10 H10 0.9500 . ?
C10 C18 1.364(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.534(3) . ?
C12 H12 1.0000 . ?
C12 C33 1.538(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.507(2) . ?
C14 C17 1.397(2) . ?
C15 C16 1.414(3) . ?
C15 C18 1.407(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.436(2) . ?
C19 C28 1.400(2) . ?
C20 C21 1.429(2) . ?
C20 C25 1.422(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.365(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.414(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.360(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.420(2) . ?
C25 C26 1.412(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.411(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.534(2) . ?
C30 C32 1.527(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C2 Si1 C3 112.50(7) . . ?
C2 Si1 C12 108.64(8) . . ?
C2 Si1 C30 106.69(7) . . ?
C12 Si1 C3 106.96(7) . . ?
C12 Si1 C30 115.10(8) . . ?
C30 Si1 C3 107.06(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
Si1 C2 H2 105.7 . . ?
C1 C2 Si1 115.15(12) . . ?
C1 C2 H2 105.7 . . ?
C29 C2 Si1 113.57(11) . . ?
C29 C2 C1 110.09(14) . . ?
C29 C2 H2 105.7 . . ?
Si1 C3 H3 109.3 . . ?
C4 C3 Si1 115.42(11) . . ?
C4 C3 H3 109.3 . . ?
C4 C3 C28 101.29(13) . . ?
C28 C3 Si1 111.96(11) . . ?
C28 C3 H3 109.3 . . ?
C3 C4 C13 136.25(15) . . ?
C5 C4 C3 111.95(14) . . ?
C5 C4 C13 111.80(14) . . ?
C4 C5 C6 109.26(14) . . ?
C4 C5 C19 108.42(14) . . ?
C19 C5 C6 142.19(14) . . ?
C7 C6 C5 134.73(15) . . ?
C14 C6 C5 105.98(14) . . ?
C14 C6 C7 118.94(15) . . ?
C6 C7 C15 118.21(16) . . ?
C8 C7 C6 123.96(15) . . ?
C8 C7 C15 117.59(16) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.38(17) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.37(18) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.1 . . ?
C18 C10 C9 119.84(17) . . ?
C18 C10 H10 120.1 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
Si1 C12 H12 105.6 . . ?
C11 C12 Si1 115.27(13) . . ?
C11 C12 H12 105.6 . . ?
C11 C12 C33 110.49(15) . . ?
C33 C12 Si1 113.38(13) . . ?
C33 C12 H12 105.6 . . ?
C4 C13 H13A 111.5 . . ?
C4 C13 H13B 111.5 . . ?
C4 C13 C14 101.28(13) . . ?
H13A C13 H13B 109.3 . . ?
C14 C13 H13A 111.5 . . ?
C14 C13 H13B 111.5 . . ?
C6 C14 C13 111.14(14) . . ?
C17 C14 C6 121.77(16) . . ?
C17 C14 C13 127.03(16) . . ?
C16 C15 C7 119.39(16) . . ?
C18 C15 C7 119.14(17) . . ?
C18 C15 C16 121.38(16) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.80(17) . . ?
C17 C16 H16 119.1 . . ?
C14 C17 H17 120.4 . . ?
C16 C17 C14 119.11(18) . . ?
C16 C17 H17 120.4 . . ?
C10 C18 C15 121.37(17) . . ?
C10 C18 H18 119.3 . . ?
C15 C18 H18 119.3 . . ?
C20 C19 C5 133.43(15) . . ?
C28 C19 C5 106.89(14) . . ?
C28 C19 C20 119.59(14) . . ?
C21 C20 C19 123.81(15) . . ?
C25 C20 C19 117.91(15) . . ?
C25 C20 C21 118.13(15) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.89(16) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.80(17) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.23(17) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.05(17) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C20 118.48(16) . . ?
C26 C25 C20 119.62(15) . . ?
C26 C25 C24 121.89(16) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.45(16) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.49(15) . . ?
C28 C27 H27 120.3 . . ?
C19 C28 C3 110.31(14) . . ?
C19 C28 C27 120.17(15) . . ?
C27 C28 C3 129.51(15) . . ?
C2 C29 H29A 109.5 . . ?
C2 C29 H29B 109.5 . . ?
C2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30 105.6 . . ?
C31 C30 Si1 113.53(12) . . ?
C31 C30 H30 105.6 . . ?
C32 C30 Si1 115.41(12) . . ?
C32 C30 H30 105.6 . . ?
C32 C30 C31 110.09(15) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C33 H33A 109.5 . . ?
C12 C33 H33B 109.5 . . ?
C12 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_shelx_res_file                  
;
TITL d080713_0mP P21/c
CELL 0.71073 8.8447 18.3363 17.4324 90 114.902 90
ZERR 4 0.0004 0.0009 0.0006 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
 
SFAC C H Si
UNIT 132 144 4
 
L.S. 5
PLAN  20
TEMP -173
BOND $H
fmap 2
acta
OMIT 0 1 1
OMIT 0 2 0
REM <HKL>D:/SMoCC_Strukturen/d080713/work/d080713_0ma.hkl</HKL>
 
WGHT    0.043500    2.202800
FVAR       0.15302
SI1   3   -0.122442    0.467710    0.241918    11.00000    0.01731    0.01659 =
         0.02141   -0.00158    0.01138   -0.00128
C1    1    0.023903    0.556336    0.393058    11.00000    0.02395    0.02967 =
         0.02546   -0.00631    0.00934   -0.00038
AFIX 137
H1A   2    0.130369    0.559041    0.388387    11.00000   -1.50000
H1B   2    0.022457    0.512713    0.425222    11.00000   -1.50000
H1C   2    0.010410    0.599830    0.422251    11.00000   -1.50000
AFIX   0
C2    1   -0.119577    0.552298    0.304197    11.00000    0.01898    0.02197 =
         0.02246   -0.00354    0.01062   -0.00016
AFIX  13
H2    2   -0.224118    0.550416    0.313043    11.00000   -1.20000
AFIX   0
C3    1    0.041411    0.471077    0.195676    11.00000    0.01993    0.01851 =
         0.02228    0.00106    0.01240    0.00102
AFIX  13
H3    2    0.044658    0.422820    0.169686    11.00000   -1.20000
AFIX   0
C4    1    0.017011    0.529936    0.132700    11.00000    0.01918    0.02062 =
         0.02025    0.00016    0.01119    0.00210
C5    1    0.148417    0.577114    0.158957    11.00000    0.01761    0.01810 =
         0.01587    0.00194    0.00952    0.00255
C6    1    0.127101    0.628007    0.089760    11.00000    0.02493    0.01768 =
         0.01691    0.00156    0.01146    0.00445
C7    1    0.233219    0.677752    0.073312    11.00000    0.03091    0.01797 =
         0.02252   -0.00003    0.01642    0.00334
C8    1    0.406291    0.683071    0.123027    11.00000    0.03184    0.02175 =
         0.02502    0.00046    0.01669    0.00127
AFIX  43
H8    2    0.457294    0.652126    0.170794    11.00000   -1.20000
AFIX   0
C9    1    0.502837    0.732106    0.103837    11.00000    0.03517    0.02741 =
         0.03477   -0.00221    0.02218   -0.00331
AFIX  43
H9    2    0.618942    0.735226    0.138846    11.00000   -1.20000
AFIX   0
C10   1    0.430647    0.777695    0.032634    11.00000    0.04994    0.02107 =
         0.03985    0.00009    0.03331   -0.00290
AFIX  43
H10   2    0.496727    0.813152    0.021176    11.00000   -1.20000
AFIX   0
C11   1   -0.050304    0.313800    0.276471    11.00000    0.04657    0.01946 =
         0.04594    0.00187    0.02466   -0.00247
AFIX 137
H11A  2   -0.014185    0.275837    0.320098    11.00000   -1.50000
H11B  2    0.033051    0.319271    0.253587    11.00000   -1.50000
H11C  2   -0.157513    0.299965    0.230886    11.00000   -1.50000
AFIX   0
C12   1   -0.069495    0.386293    0.315342    11.00000    0.02499    0.02190 =
         0.02998    0.00315    0.01706   -0.00151
AFIX  13
H12   2    0.042795    0.396999    0.361546    11.00000   -1.20000
AFIX   0
C13   1   -0.113905    0.550064    0.047652    11.00000    0.01993    0.02546 =
         0.01847    0.00102    0.00659    0.00162
AFIX  23
H13A  2   -0.219598    0.563862    0.050542    11.00000   -1.20000
H13B  2   -0.135255    0.509833    0.006513    11.00000   -1.20000
AFIX   0
C14   1   -0.033958    0.614513    0.025656    11.00000    0.02879    0.02425 =
         0.02058    0.00148    0.01192    0.00580
C15   1    0.163132    0.720833   -0.002754    11.00000    0.04142    0.01900 =
         0.02098    0.00204    0.01809    0.00978
C16   1   -0.004279    0.709247   -0.060711    11.00000    0.04446    0.02494 =
         0.02434    0.00564    0.01817    0.01010
AFIX  43
H16   2   -0.051768    0.739509   -0.109314    11.00000   -1.20000
AFIX   0
C17   1   -0.099798    0.655631   -0.048715    11.00000    0.03075    0.03041 =
         0.02126    0.00252    0.00719    0.00666
AFIX  43
H17   2   -0.209397    0.646489   -0.090390    11.00000   -1.20000
AFIX   0
C18   1    0.265601    0.770857   -0.019883    11.00000    0.05202    0.01903 =
         0.02921    0.00477    0.02671    0.00711
AFIX  43
H18   2    0.218826    0.800485   -0.069059    11.00000   -1.20000
AFIX   0
C19   1    0.266178    0.556357    0.244816    11.00000    0.01586    0.02208 =
         0.01757    0.00340    0.01054    0.00515
C20   1    0.407289    0.591998    0.309065    11.00000    0.01737    0.02766 =
         0.01981    0.00144    0.01258    0.00275
C21   1    0.442986    0.667862    0.307825    11.00000    0.02001    0.02752 =
         0.02083    0.00294    0.01022   -0.00047
AFIX  43
H21   2    0.369080    0.697727    0.263291    11.00000   -1.20000
AFIX   0
C22   1    0.581842    0.698014    0.369761    11.00000    0.02787    0.02852 =
         0.03020   -0.00373    0.01485   -0.00565
AFIX  43
H22   2    0.604471    0.748384    0.367220    11.00000   -1.20000
AFIX   0
C23   1    0.692401    0.655188    0.437652    11.00000    0.01888    0.03991 =
         0.02441   -0.00282    0.00945   -0.00334
AFIX  43
H23   2    0.791520    0.675955    0.479125    11.00000   -1.20000
AFIX   0
C24   1    0.655211    0.583912    0.442901    11.00000    0.01658    0.04271 =
         0.01877   -0.00286    0.00864   -0.00083
AFIX  43
H24   2    0.728188    0.555688    0.489485    11.00000   -1.20000
AFIX   0
C25   1    0.510712    0.550377    0.380921    11.00000    0.01796    0.02922 =
         0.02029    0.00115    0.01116    0.00235
C26   1    0.465750    0.478056    0.389794    11.00000    0.02058    0.02681 =
         0.02545    0.00629    0.01374    0.00539
AFIX  43
H26   2    0.539714    0.449168    0.435393    11.00000   -1.20000
AFIX   0
C27   1    0.317056    0.448461    0.333815    11.00000    0.02005    0.02325 =
         0.02502    0.00896    0.01365    0.00558
AFIX  43
H27   2    0.284836    0.401102    0.343314    11.00000   -1.20000
AFIX   0
C28   1    0.212895    0.489018    0.262227    11.00000    0.01798    0.02203 =
         0.02217    0.00341    0.01363    0.00325
C29   1   -0.129383    0.623380    0.256040    11.00000    0.03614    0.01964 =
         0.03076   -0.00381    0.01590    0.00261
AFIX 137
H29A  2   -0.156595    0.663839    0.284758    11.00000   -1.50000
H29B  2   -0.216116    0.619013    0.198190    11.00000   -1.50000
H29C  2   -0.021706    0.632733    0.254384    11.00000   -1.50000
AFIX   0
C30   1   -0.334689    0.464182    0.149257    11.00000    0.01953    0.02549 =
         0.02474   -0.00708    0.01089   -0.00247
AFIX  13
H30   2   -0.350360    0.512962    0.121291    11.00000   -1.20000
AFIX   0
C31   1   -0.479001    0.456158    0.175557    11.00000    0.01934    0.06105 =
         0.03456   -0.01910    0.01347   -0.01050
AFIX 137
H31A  2   -0.584139    0.468633    0.127657    11.00000   -1.50000
H31B  2   -0.461084    0.489022    0.222945    11.00000   -1.50000
H31C  2   -0.483961    0.405693    0.192870    11.00000   -1.50000
AFIX   0
C32   1   -0.352642    0.408516    0.080809    11.00000    0.02811    0.04195 =
         0.03155   -0.01735    0.01027   -0.00193
AFIX 137
H32A  2   -0.348501    0.359136    0.103116    11.00000   -1.50000
H32B  2   -0.261418    0.414835    0.063504    11.00000   -1.50000
H32C  2   -0.459530    0.415848    0.031872    11.00000   -1.50000
AFIX   0
C33   1   -0.186799    0.377175    0.359439    11.00000    0.04125    0.03859 =
         0.05045    0.01436    0.03279    0.00237
AFIX 137
H33A  2   -0.294396    0.358122    0.318935    11.00000   -1.50000
H33B  2   -0.203496    0.424567    0.380699    11.00000   -1.50000
H33C  2   -0.137225    0.343030    0.406771    11.00000   -1.50000
AFIX   0
HKLF 4 1 -1 0 0 0 -1 0 1 0 1
 
REM  d080713_0mP P21/c
REM R1 =  0.0478 for    4967 Fo > 4sig(Fo)  and  0.0590 for all    5905 data
REM    313 parameters refined using      0 restraints
 
END  
     
WGHT      0.0435      2.2027 

REM Highest difference peak  0.547,  deepest hole -0.315,  1-sigma level  0.053
Q1    1   0.5877  0.4767  0.4366  11.00000  0.05    0.55
Q2    1  -0.2042  0.4604  0.1955  11.00000  0.05    0.54
Q3    1   0.6857  0.5316  0.4692  11.00000  0.05    0.52
Q4    1   0.5195  0.7513  0.3632  11.00000  0.05    0.48
Q5    1   0.4969  0.6152  0.3528  11.00000  0.05    0.47
Q6    1   0.3203  0.6606  0.1255  11.00000  0.05    0.46
Q7    1   0.3373  0.7121  0.0730  11.00000  0.05    0.45
Q8    1   0.6630  0.7364  0.4330  11.00000  0.05    0.44
Q9    1   0.1456  0.4713  0.2277  11.00000  0.05    0.43
Q10   1   0.3915  0.5461  0.3101  11.00000  0.05    0.43
Q11   1   0.0289  0.6503  0.0227  11.00000  0.05    0.42
Q12   1   0.2478  0.5186  0.2499  11.00000  0.05    0.36
Q13   1  -0.1288  0.6077 -0.0159  11.00000  0.05    0.35
Q14   1   0.4198  0.4911  0.3448  11.00000  0.05    0.35
Q15   1   0.0868  0.5491  0.1412  11.00000  0.05    0.34
Q16   1  -0.0504  0.5357  0.0910  11.00000  0.05    0.33
Q17   1  -0.1162  0.5129  0.2756  11.00000  0.05    0.32
Q18   1   0.2135  0.5719  0.1999  11.00000  0.05    0.32
Q19   1   0.2224  0.7482  0.0001  11.00000  0.05    0.30
Q20   1  -0.1009  0.4212  0.2855  11.00000  0.05    0.30

REM The information below was added by Olex2.
REM
REM R1 = 0.0478 for 4967 Fo > 4sig(Fo) and 0.0590 for all 43670 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.55, deepest hole -0.31
REM Mean Shift 0, Max Shift 0.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0590
REM R1_gt = 0.0478
REM wR_ref = 0.1196
REM GOOF = 1.064
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 43670
REM Reflections_gt = 4967
REM Parameters = n/a
REM Hole = 0.55
REM Peak = -0.31
REM Flack = n/a

;
_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.
;
_shelxl_version_number           2013-2


_database_code_depnum_ccdc_archive 'CCDC 952135'