# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Ju Mei'
_publ_contact_author_email       'sunny1987 2007@163.com'
loop_
_publ_author_name
'Ju Mei'
'Jian Wang'
'Anjun Qin'
'Hui Zhao'
'Wangzhang Yuan'
'Zujin Zhao'
'Herman Sung'
'Chunmei Dneg'
'Shuang Zhang'
I.Williams
'Jing Zhi Sun'
'Ben Tang'

# Attachment 'c O.cif'

data_crystal_O
_database_code_depnum_ccdc_archive 'CCDC 829494'
#TrackingRef 'c O.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H40 N4 Si'
_chemical_formula_weight         652.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   30.7917(4)
_cell_length_b                   10.23740(10)
_cell_length_c                   11.7082(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4810(10)
_cell_angle_gamma                90.00
_cell_volume                     3690.61(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    4698
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      71.43

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6043
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         67.49
_reflns_number_total             3269
_reflns_number_gt                2964
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0680P)^2^+1.3862P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3269
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.5000 0.55696(4) 0.2500 0.02399(15) Uani 1 2 d S . .
N29 N 0.23114(4) 0.38946(12) 0.34883(10) 0.0362(3) Uani 1 1 d . . .
N30 N 0.17120(4) 0.65023(12) 0.09860(11) 0.0378(3) Uani 1 1 d . . .
C1 C 0.51704(5) 0.65940(15) 0.12659(14) 0.0408(3) Uani 1 1 d . . .
H1A H 0.5454 0.6987 0.1432 0.061 Uiso 1 1 calc R . .
H1B H 0.4956 0.7286 0.1135 0.061 Uiso 1 1 calc R . .
H1C H 0.5191 0.6047 0.0581 0.061 Uiso 1 1 calc R . .
C10 C 0.47607(4) 0.31018(11) 0.23509(9) 0.0223(3) Uani 1 1 d . . .
C11 C 0.45224(4) 0.18378(11) 0.22841(10) 0.0229(3) Uani 1 1 d . . .
C12 C 0.45202(4) 0.09824(12) 0.32117(11) 0.0271(3) Uani 1 1 d . . .
H12A H 0.4678 0.1199 0.3887 0.033 Uiso 1 1 calc R . .
C13 C 0.42898(4) -0.01830(13) 0.31562(12) 0.0326(3) Uani 1 1 d . . .
H13A H 0.4289 -0.0756 0.3795 0.039 Uiso 1 1 calc R . .
C14 C 0.40615(5) -0.05138(13) 0.21761(13) 0.0365(3) Uani 1 1 d . . .
H14A H 0.3905 -0.1312 0.2141 0.044 Uiso 1 1 calc R . .
C15 C 0.40620(5) 0.03199(14) 0.12492(12) 0.0360(3) Uani 1 1 d . . .
H15A H 0.3906 0.0094 0.0575 0.043 Uiso 1 1 calc R . .
C16 C 0.42911(4) 0.14903(12) 0.13007(11) 0.0284(3) Uani 1 1 d . . .
H16A H 0.4290 0.2059 0.0659 0.034 Uiso 1 1 calc R . .
C20 C 0.45791(4) 0.42961(11) 0.21801(10) 0.0239(3) Uani 1 1 d . . .
C21 C 0.41170(4) 0.45965(11) 0.19545(10) 0.0234(3) Uani 1 1 d . . .
C22 C 0.37766(4) 0.39717(11) 0.25308(10) 0.0242(3) Uani 1 1 d . . .
H22A H 0.3842 0.3294 0.3059 0.029 Uiso 1 1 calc R . .
C23 C 0.33499(4) 0.43254(11) 0.23421(10) 0.0242(3) Uani 1 1 d . . .
H23A H 0.3126 0.3896 0.2750 0.029 Uiso 1 1 calc R . .
C24 C 0.32411(4) 0.53133(12) 0.15534(10) 0.0236(3) Uani 1 1 d . . .
C25 C 0.35807(4) 0.59387(12) 0.09729(11) 0.0275(3) Uani 1 1 d . . .
H25A H 0.3516 0.6604 0.0432 0.033 Uiso 1 1 calc R . .
C26 C 0.40088(4) 0.55946(12) 0.11820(11) 0.0281(3) Uani 1 1 d . . .
H26A H 0.4234 0.6044 0.0795 0.034 Uiso 1 1 calc R . .
C27 C 0.28030(4) 0.57503(12) 0.12816(10) 0.0250(3) Uani 1 1 d . . .
H27A H 0.2783 0.6352 0.0666 0.030 Uiso 1 1 calc R . .
C28 C 0.24182(4) 0.54388(11) 0.17641(11) 0.0252(3) Uani 1 1 d . . .
C29 C 0.23608(4) 0.45750(12) 0.27197(11) 0.0273(3) Uani 1 1 d . . .
C30 C 0.20246(4) 0.60309(12) 0.13303(11) 0.0287(3) Uani 1 1 d . . .
C1S C 0.22568(4) 0.26202(13) -0.00821(11) 0.0321(3) Uani 1 1 d . . .
H1SA H 0.2199 0.3570 -0.0036 0.038 Uiso 1 1 calc R . .
H1SB H 0.2168 0.2321 -0.0854 0.038 Uiso 1 1 calc R . .
C2S C 0.19834(5) 0.19194(13) 0.08022(12) 0.0341(3) Uani 1 1 d . . .
H2SA H 0.2084 0.2183 0.1574 0.041 Uiso 1 1 calc R . .
H2SB H 0.2030 0.0967 0.0728 0.041 Uiso 1 1 calc R . .
C3S C 0.14997(5) 0.22028(15) 0.06916(13) 0.0399(3) Uani 1 1 d . . .
H3SA H 0.1342 0.1724 0.1283 0.060 Uiso 1 1 calc R . .
H3SB H 0.1396 0.1925 -0.0064 0.060 Uiso 1 1 calc R . .
H3SC H 0.1449 0.3142 0.0784 0.060 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 0.0222(2) 0.0193(2) 0.0303(3) 0.000 -0.00178(18) 0.000
N29 0.0336(6) 0.0348(6) 0.0403(7) 0.0034(5) 0.0032(5) -0.0018(5)
N30 0.0291(6) 0.0428(7) 0.0414(7) 0.0026(5) -0.0006(5) 0.0096(5)
C1 0.0376(7) 0.0367(7) 0.0481(8) 0.0142(6) -0.0051(6) -0.0116(6)
C10 0.0219(6) 0.0241(6) 0.0210(5) 0.0009(4) 0.0001(4) -0.0005(5)
C11 0.0210(5) 0.0210(6) 0.0267(6) 0.0006(5) 0.0022(4) 0.0011(4)
C12 0.0275(6) 0.0260(6) 0.0279(6) 0.0023(5) 0.0005(5) 0.0009(5)
C13 0.0379(7) 0.0250(6) 0.0348(7) 0.0063(5) 0.0074(5) -0.0009(5)
C14 0.0430(8) 0.0244(6) 0.0422(8) -0.0016(5) 0.0067(6) -0.0104(6)
C15 0.0418(8) 0.0335(7) 0.0329(7) -0.0037(6) -0.0022(6) -0.0110(6)
C16 0.0323(6) 0.0266(6) 0.0262(6) 0.0028(5) -0.0006(5) -0.0044(5)
C20 0.0228(6) 0.0235(6) 0.0254(6) 0.0016(4) 0.0003(4) -0.0013(5)
C21 0.0228(6) 0.0208(6) 0.0265(6) -0.0014(4) -0.0020(5) -0.0001(4)
C22 0.0261(6) 0.0218(6) 0.0247(6) 0.0020(4) -0.0015(4) 0.0009(4)
C23 0.0235(6) 0.0241(6) 0.0252(6) -0.0003(4) 0.0010(4) -0.0003(4)
C24 0.0235(6) 0.0224(6) 0.0249(6) -0.0032(5) -0.0020(5) 0.0018(4)
C25 0.0295(6) 0.0235(6) 0.0296(6) 0.0053(5) -0.0022(5) 0.0014(5)
C26 0.0251(6) 0.0261(6) 0.0332(7) 0.0061(5) 0.0015(5) -0.0017(5)
C27 0.0282(6) 0.0223(6) 0.0245(6) -0.0029(4) -0.0033(5) 0.0039(5)
C28 0.0252(6) 0.0234(6) 0.0269(6) -0.0046(5) -0.0043(5) 0.0034(5)
C29 0.0225(6) 0.0262(6) 0.0331(7) -0.0056(5) -0.0014(5) 0.0009(5)
C30 0.0269(7) 0.0284(6) 0.0307(6) -0.0033(5) 0.0004(5) 0.0040(5)
C1S 0.0360(8) 0.0287(6) 0.0314(7) -0.0033(5) -0.0060(5) -0.0001(5)
C2S 0.0375(7) 0.0334(7) 0.0312(7) -0.0001(5) -0.0054(5) 0.0024(6)
C3S 0.0365(8) 0.0429(8) 0.0403(8) -0.0005(6) 0.0008(6) 0.0053(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.8642(14) 2_655 ?
Si1 C1 1.8642(14) . ?
Si1 C20 1.8739(12) . ?
Si1 C20 1.8739(12) 2_655 ?
N29 C29 1.1491(18) . ?
N30 C30 1.1468(17) . ?
C10 C20 1.3585(17) . ?
C10 C11 1.4892(16) . ?
C10 C10 1.512(2) 2_655 ?
C11 C16 1.3949(18) . ?
C11 C12 1.3953(17) . ?
C12 C13 1.3894(18) . ?
C13 C14 1.383(2) . ?
C14 C15 1.381(2) . ?
C15 C16 1.3914(18) . ?
C20 C21 1.4774(16) . ?
C21 C26 1.4029(17) . ?
C21 C22 1.4054(17) . ?
C22 C23 1.3789(17) . ?
C23 C24 1.4081(17) . ?
C24 C25 1.4061(17) . ?
C24 C27 1.4539(16) . ?
C25 C26 1.3843(18) . ?
C27 C28 1.3550(18) . ?
C28 C29 1.4382(18) . ?
C28 C30 1.4436(17) . ?
C1S C2S 1.5198(19) . ?
C1S C1S 1.528(3) 7 ?
C2S C3S 1.5220(19) . ?

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 C1 111.54(11) 2_655 . ?
C1 Si1 C20 110.34(6) 2_655 . ?
C1 Si1 C20 115.79(6) . . ?
C1 Si1 C20 115.79(6) 2_655 2_655 ?
C1 Si1 C20 110.34(6) . 2_655 ?
C20 Si1 C20 91.83(8) . 2_655 ?
C20 C10 C11 124.91(10) . . ?
C20 C10 C10 115.67(7) . 2_655 ?
C11 C10 C10 119.41(6) . 2_655 ?
C16 C11 C12 118.47(11) . . ?
C16 C11 C10 120.86(11) . . ?
C12 C11 C10 120.67(11) . . ?
C13 C12 C11 120.55(12) . . ?
C14 C13 C12 120.33(12) . . ?
C15 C14 C13 119.80(12) . . ?
C14 C15 C16 120.15(13) . . ?
C15 C16 C11 120.70(12) . . ?
C10 C20 C21 127.46(11) . . ?
C10 C20 Si1 108.28(9) . . ?
C21 C20 Si1 123.66(9) . . ?
C26 C21 C22 117.84(11) . . ?
C26 C21 C20 119.35(11) . . ?
C22 C21 C20 122.72(11) . . ?
C23 C22 C21 121.14(11) . . ?
C22 C23 C24 120.99(11) . . ?
C25 C24 C23 118.05(11) . . ?
C25 C24 C27 116.52(11) . . ?
C23 C24 C27 125.43(11) . . ?
C26 C25 C24 120.64(11) . . ?
C25 C26 C21 121.33(11) . . ?
C28 C27 C24 130.49(12) . . ?
C27 C28 C29 125.64(11) . . ?
C27 C28 C30 119.27(12) . . ?
C29 C28 C30 115.06(11) . . ?
N29 C29 C28 179.21(14) . . ?
N30 C30 C28 179.94(18) . . ?
C2S C1S C1S 112.71(14) . 7 ?
C1S C2S C3S 113.54(11) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.039

data_DMTPS-ALD
_database_code_depnum_ccdc_archive 'CCDC 842864'
#TrackingRef '7023_web_deposit_cif_file_0_JuMei_1315101862.DMTPS-ALD.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26 O2 Si'
_chemical_formula_weight         470.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.7477(9)
_cell_length_b                   13.4689(6)
_cell_length_c                   35.5044(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10399.9(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4649
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      71.41

_exptl_crystal_description       bar
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3968
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28501
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         67.49
_reflns_number_total             9219
_reflns_number_gt                4805
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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
[0.00000+1.00000exp(2.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0170P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9219
_refine_ls_number_parameters     635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.33614(3) 0.27871(5) 0.248184(19) 0.03261(15) Uani 1 1 d . . .
O1 O 0.31292(12) -0.15179(18) 0.39655(5) 0.0739(8) Uani 1 1 d . . .
O2 O 0.29373(11) 0.72432(17) 0.10748(5) 0.0656(6) Uani 1 1 d . . .
C1 C 0.27792(11) 0.21257(19) 0.27766(6) 0.0319(6) Uani 1 1 d . . .
C2 C 0.22108(11) 0.24053(19) 0.26618(6) 0.0286(5) Uani 1 1 d . . .
C3 C 0.21950(11) 0.31761(18) 0.23531(6) 0.0280(5) Uani 1 1 d . . .
C4 C 0.27455(11) 0.34457(19) 0.22098(6) 0.0308(6) Uani 1 1 d . . .
C5 C 0.38500(13) 0.1903(2) 0.22141(7) 0.0506(8) Uani 1 1 d . . .
H5A H 0.4098 0.1512 0.2390 0.076 Uiso 1 1 calc R . .
H5B H 0.4122 0.2273 0.2045 0.076 Uiso 1 1 calc R . .
H5C H 0.3588 0.1458 0.2066 0.076 Uiso 1 1 calc R . .
C6 C 0.38501(13) 0.3684(2) 0.27379(8) 0.0536(8) Uani 1 1 d . . .
H6A H 0.4159 0.3324 0.2886 0.080 Uiso 1 1 calc R . .
H6B H 0.3594 0.4083 0.2907 0.080 Uiso 1 1 calc R . .
H6C H 0.4057 0.4120 0.2557 0.080 Uiso 1 1 calc R . .
C11 C 0.29137(11) 0.1373(2) 0.30655(6) 0.0347(6) Uani 1 1 d . . .
C12 C 0.33368(14) 0.1584(2) 0.33467(7) 0.0567(8) Uani 1 1 d . . .
H12A H 0.3535 0.2212 0.3349 0.068 Uiso 1 1 calc R . .
C13 C 0.34751(15) 0.0899(3) 0.36230(8) 0.0626(10) Uani 1 1 d . . .
H13A H 0.3758 0.1068 0.3817 0.075 Uiso 1 1 calc R . .
C14 C 0.32078(13) -0.0023(2) 0.36210(7) 0.0449(8) Uani 1 1 d . . .
C15 C 0.27907(13) -0.0257(2) 0.33374(6) 0.0408(7) Uani 1 1 d . . .
H15A H 0.2603 -0.0894 0.3332 0.049 Uiso 1 1 calc R . .
C16 C 0.26484(11) 0.0440(2) 0.30624(6) 0.0349(6) Uani 1 1 d . . .
H16A H 0.2364 0.0272 0.2869 0.042 Uiso 1 1 calc R . .
C17 C 0.33572(17) -0.0718(3) 0.39244(8) 0.0614(9) Uani 1 1 d . . .
H17A H 0.3659 -0.0518 0.4102 0.074 Uiso 1 1 calc R . .
C21 C 0.16246(11) 0.20304(18) 0.28270(6) 0.0294(5) Uani 1 1 d . . .
C22 C 0.15340(11) 0.20627(19) 0.32160(6) 0.0368(6) Uani 1 1 d . . .
H22A H 0.1854 0.2292 0.3376 0.044 Uiso 1 1 calc R . .
C23 C 0.09806(13) 0.1763(2) 0.33694(7) 0.0488(8) Uani 1 1 d . . .
H23A H 0.0923 0.1791 0.3634 0.059 Uiso 1 1 calc R . .
C24 C 0.05135(12) 0.1425(2) 0.31443(8) 0.0484(7) Uani 1 1 d . . .
H24A H 0.0131 0.1234 0.3252 0.058 Uiso 1 1 calc R . .
C25 C 0.06029(12) 0.1365(2) 0.27600(7) 0.0413(7) Uani 1 1 d . . .
H25A H 0.0284 0.1118 0.2603 0.050 Uiso 1 1 calc R . .
C26 C 0.11523(11) 0.16605(18) 0.26043(6) 0.0336(6) Uani 1 1 d . . .
H26A H 0.1210 0.1611 0.2340 0.040 Uiso 1 1 calc R . .
C31 C 0.15920(11) 0.35753(18) 0.22214(6) 0.0305(5) Uani 1 1 d . . .
C32 C 0.11746(11) 0.39917(19) 0.24720(7) 0.0371(6) Uani 1 1 d . . .
H32A H 0.1282 0.4052 0.2730 0.045 Uiso 1 1 calc R . .
C33 C 0.06074(12) 0.4318(2) 0.23523(8) 0.0474(7) Uani 1 1 d . . .
H33A H 0.0327 0.4601 0.2527 0.057 Uiso 1 1 calc R . .
C34 C 0.04483(13) 0.4233(2) 0.19772(8) 0.0533(8) Uani 1 1 d . . .
H34A H 0.0056 0.4453 0.1894 0.064 Uiso 1 1 calc R . .
C35 C 0.08552(13) 0.3833(2) 0.17243(7) 0.0480(7) Uani 1 1 d . . .
H35A H 0.0744 0.3778 0.1466 0.058 Uiso 1 1 calc R . .
C36 C 0.14292(11) 0.3508(2) 0.18427(6) 0.0379(6) Uani 1 1 d . . .
H36A H 0.1711 0.3239 0.1666 0.045 Uiso 1 1 calc R . .
C41 C 0.28495(11) 0.42253(19) 0.19251(6) 0.0292(6) Uani 1 1 d . . .
C42 C 0.26187(11) 0.51858(19) 0.19664(6) 0.0328(6) Uani 1 1 d . . .
H42A H 0.2381 0.5345 0.2183 0.039 Uiso 1 1 calc R . .
C43 C 0.27280(11) 0.59067(19) 0.17011(6) 0.0332(6) Uani 1 1 d . . .
H43A H 0.2571 0.6558 0.1736 0.040 Uiso 1 1 calc R . .
C44 C 0.30700(12) 0.5681(2) 0.13799(6) 0.0393(7) Uani 1 1 d . . .
C45 C 0.33069(13) 0.4746(2) 0.13391(7) 0.0465(7) Uani 1 1 d . . .
H45A H 0.3544 0.4593 0.1122 0.056 Uiso 1 1 calc R . .
C46 C 0.32079(12) 0.4016(2) 0.16077(7) 0.0434(7) Uani 1 1 d . . .
H46A H 0.3383 0.3376 0.1576 0.052 Uiso 1 1 calc R . .
C47 C 0.31567(14) 0.6417(2) 0.10800(7) 0.0525(8) Uani 1 1 d . . .
H47A H 0.3406 0.6229 0.0872 0.063 Uiso 1 1 calc R . .
Si1A Si 0.57855(3) 0.25171(6) 0.018082(18) 0.03567(16) Uani 1 1 d . . .
O1A O 0.49022(17) 0.5752(2) 0.18783(7) 0.1353(14) Uani 1 1 d . . .
O2A O 0.60780(11) -0.19926(16) -0.12279(5) 0.0632(6) Uani 1 1 d . . .
C1A C 0.50535(12) 0.31754(19) 0.03271(6) 0.0354(6) Uani 1 1 d . . .
C2A C 0.46064(12) 0.2922(2) 0.00811(6) 0.0355(6) Uani 1 1 d . . .
C3A C 0.47750(12) 0.21459(19) -0.02079(6) 0.0341(6) Uani 1 1 d . . .
C4A C 0.53729(12) 0.18486(19) -0.02036(6) 0.0344(6) Uani 1 1 d . . .
C5A C 0.63859(12) 0.3407(2) 0.00164(7) 0.0468(8) Uani 1 1 d . . .
H5AA H 0.6730 0.3038 -0.0093 0.070 Uiso 1 1 calc R . .
H5AB H 0.6533 0.3801 0.0230 0.070 Uiso 1 1 calc R . .
H5AC H 0.6210 0.3850 -0.0174 0.070 Uiso 1 1 calc R . .
C6A C 0.61274(13) 0.1639(2) 0.05253(6) 0.0464(7) Uani 1 1 d . . .
H6AA H 0.6439 0.1231 0.0399 0.070 Uiso 1 1 calc R . .
H6AB H 0.5804 0.1210 0.0628 0.070 Uiso 1 1 calc R . .
H6AC H 0.6320 0.2013 0.0731 0.070 Uiso 1 1 calc R . .
C11A C 0.49893(12) 0.3902(2) 0.06363(6) 0.0367(6) Uani 1 1 d . . .
C12A C 0.48638(13) 0.4902(2) 0.05742(7) 0.0419(7) Uani 1 1 d . . .
H12B H 0.4808 0.5135 0.0324 0.050 Uiso 1 1 calc R . .
C13A C 0.48188(14) 0.5561(2) 0.08707(7) 0.0506(8) Uani 1 1 d . . .
H13B H 0.4733 0.6240 0.0822 0.061 Uiso 1 1 calc R . .
C14A C 0.48974(15) 0.5240(3) 0.12420(7) 0.0516(8) Uani 1 1 d . . .
C15A C 0.50294(15) 0.4250(3) 0.13040(7) 0.0571(9) Uani 1 1 d . . .
H15B H 0.5088 0.4020 0.1554 0.069 Uiso 1 1 calc R . .
C16A C 0.50777(14) 0.3591(2) 0.10085(7) 0.0485(8) Uani 1 1 d . . .
H16B H 0.5173 0.2915 0.1058 0.058 Uiso 1 1 calc R . .
C17A C 0.48303(18) 0.5991(3) 0.15482(8) 0.0866(14) Uani 1 1 d . . .
H17B H 0.4731 0.6658 0.1487 0.104 Uiso 1 1 calc R . .
C21A C 0.39696(12) 0.3325(2) 0.00887(6) 0.0364(6) Uani 1 1 d . . .
C22A C 0.36155(13) 0.3264(2) 0.04124(7) 0.0464(7) Uani 1 1 d . . .
H22B H 0.3789 0.2995 0.0636 0.056 Uiso 1 1 calc R . .
C23A C 0.30081(13) 0.3593(2) 0.04142(8) 0.0537(8) Uani 1 1 d . . .
H23B H 0.2772 0.3554 0.0639 0.064 Uiso 1 1 calc R . .
C24A C 0.27493(14) 0.3972(2) 0.00925(8) 0.0558(8) Uani 1 1 d . . .
H24B H 0.2334 0.4191 0.0094 0.067 Uiso 1 1 calc R . .
C25A C 0.30914(13) 0.4036(2) -0.02327(8) 0.0508(8) Uani 1 1 d . . .
H25B H 0.2913 0.4298 -0.0456 0.061 Uiso 1 1 calc R . .
C26A C 0.36997(13) 0.3715(2) -0.02343(7) 0.0419(7) Uani 1 1 d . . .
H26B H 0.3934 0.3763 -0.0459 0.050 Uiso 1 1 calc R . .
C31A C 0.43023(13) 0.1731(2) -0.04680(7) 0.0404(6) Uani 1 1 d . . .
C32A C 0.37483(14) 0.1350(2) -0.03341(9) 0.0553(8) Uani 1 1 d . . .
H32B H 0.3661 0.1373 -0.0072 0.066 Uiso 1 1 calc R . .
C33A C 0.33258(16) 0.0941(2) -0.05779(11) 0.0750(11) Uani 1 1 d . . .
H33B H 0.2944 0.0703 -0.0484 0.090 Uiso 1 1 calc R . .
C34A C 0.34558(19) 0.0876(3) -0.09604(12) 0.0890(14) Uani 1 1 d . . .
H34B H 0.3171 0.0569 -0.1126 0.107 Uiso 1 1 calc R . .
C35A C 0.39971(18) 0.1256(3) -0.10975(9) 0.0726(11) Uani 1 1 d . . .
H35B H 0.4082 0.1223 -0.1360 0.087 Uiso 1 1 calc R . .
C36A C 0.44232(15) 0.1690(2) -0.08535(8) 0.0561(8) Uani 1 1 d . . .
H36B H 0.4795 0.1957 -0.0950 0.067 Uiso 1 1 calc R . .
C41A C 0.56287(11) 0.10334(19) -0.04332(6) 0.0324(6) Uani 1 1 d . . .
C42A C 0.53209(12) 0.01299(19) -0.04730(6) 0.0369(6) Uani 1 1 d . . .
H42B H 0.4944 0.0026 -0.0344 0.044 Uiso 1 1 calc R . .
C43A C 0.55592(12) -0.0621(2) -0.06997(7) 0.0393(6) Uani 1 1 d . . .
H43B H 0.5342 -0.1230 -0.0726 0.047 Uiso 1 1 calc R . .
C44A C 0.61141(12) -0.0485(2) -0.08886(7) 0.0391(7) Uani 1 1 d . . .
C45A C 0.64323(13) 0.0395(2) -0.08371(7) 0.0453(7) Uani 1 1 d . . .
H45B H 0.6816 0.0490 -0.0960 0.054 Uiso 1 1 calc R . .
C46A C 0.61972(12) 0.1140(2) -0.06089(6) 0.0389(6) Uani 1 1 d . . .
H46B H 0.6427 0.1732 -0.0572 0.047 Uiso 1 1 calc R . .
C47A C 0.63436(14) -0.1238(2) -0.11498(7) 0.0523(8) Uani 1 1 d . . .
H47B H 0.6730 -0.1123 -0.1266 0.063 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 0.0223(3) 0.0335(4) 0.0420(3) 0.0025(3) -0.0016(3) -0.0001(3)
O1 0.101(2) 0.0674(18) 0.0532(12) 0.0194(13) 0.0114(12) 0.0318(16)
O2 0.0731(16) 0.0604(17) 0.0633(12) 0.0235(12) -0.0041(11) -0.0123(14)
C1 0.0282(13) 0.0335(15) 0.0341(12) 0.0006(11) -0.0066(10) -0.0026(12)
C2 0.0282(12) 0.0268(14) 0.0309(11) -0.0029(10) -0.0004(9) -0.0029(11)
C3 0.0239(12) 0.0302(15) 0.0299(11) -0.0017(10) 0.0005(9) 0.0011(11)
C4 0.0254(13) 0.0325(16) 0.0344(12) -0.0035(11) -0.0002(10) 0.0020(12)
C5 0.0384(16) 0.050(2) 0.0629(17) 0.0053(15) 0.0086(13) 0.0139(15)
C6 0.0410(17) 0.053(2) 0.0663(18) -0.0026(16) -0.0125(14) -0.0113(16)
C11 0.0288(14) 0.0385(17) 0.0367(13) 0.0057(12) -0.0026(10) 0.0047(12)
C12 0.0526(19) 0.057(2) 0.0607(18) 0.0132(16) -0.0260(15) -0.0065(17)
C13 0.057(2) 0.077(3) 0.0542(18) 0.0144(17) -0.0242(15) -0.0003(19)
C14 0.0449(17) 0.057(2) 0.0332(14) 0.0094(14) -0.0011(12) 0.0184(15)
C15 0.0478(17) 0.0372(17) 0.0374(14) 0.0064(12) 0.0097(12) 0.0102(14)
C16 0.0336(15) 0.0390(18) 0.0321(13) -0.0001(11) -0.0009(10) 0.0041(12)
C17 0.076(2) 0.064(2) 0.0444(17) 0.0157(16) 0.0070(16) 0.026(2)
C21 0.0240(12) 0.0284(14) 0.0358(12) 0.0032(10) 0.0008(10) 0.0028(11)
C22 0.0341(15) 0.0404(17) 0.0358(13) 0.0002(11) 0.0009(10) 0.0038(13)
C23 0.0466(18) 0.063(2) 0.0374(14) 0.0043(14) 0.0125(12) 0.0060(16)
C24 0.0327(15) 0.052(2) 0.0601(17) 0.0060(15) 0.0143(13) -0.0044(14)
C25 0.0312(14) 0.0355(17) 0.0572(17) 0.0015(13) -0.0007(12) -0.0058(12)
C26 0.0315(14) 0.0313(15) 0.0381(13) 0.0024(11) -0.0028(10) -0.0004(12)
C31 0.0225(12) 0.0304(14) 0.0386(13) 0.0089(10) -0.0004(10) 0.0008(11)
C32 0.0314(14) 0.0334(15) 0.0466(14) 0.0087(12) 0.0040(11) 0.0030(12)
C33 0.0295(15) 0.0432(19) 0.0694(19) 0.0132(14) 0.0115(13) 0.0086(13)
C34 0.0268(15) 0.051(2) 0.082(2) 0.0241(17) -0.0039(14) 0.0005(14)
C35 0.0378(16) 0.056(2) 0.0505(16) 0.0179(14) -0.0115(13) -0.0080(15)
C36 0.0305(14) 0.0419(18) 0.0413(14) 0.0087(12) -0.0029(11) -0.0025(13)
C41 0.0241(12) 0.0331(16) 0.0303(12) -0.0002(10) 0.0007(9) -0.0026(11)
C42 0.0310(15) 0.0377(17) 0.0296(12) -0.0009(11) 0.0012(9) 0.0043(12)
C43 0.0353(14) 0.0296(16) 0.0346(13) 0.0020(11) -0.0032(10) 0.0002(12)
C44 0.0379(15) 0.0448(19) 0.0351(13) 0.0064(12) 0.0027(11) -0.0063(14)
C45 0.0474(17) 0.054(2) 0.0382(14) 0.0013(13) 0.0186(12) -0.0029(16)
C46 0.0431(17) 0.0391(18) 0.0481(15) -0.0031(13) 0.0125(12) 0.0057(14)
C47 0.057(2) 0.058(2) 0.0426(16) 0.0131(15) 0.0037(13) -0.0093(17)
Si1A 0.0404(4) 0.0334(4) 0.0332(3) -0.0057(3) 0.0001(3) -0.0015(4)
O1A 0.212(4) 0.138(3) 0.0566(16) -0.0348(17) -0.0059(19) 0.043(3)
O2A 0.0803(17) 0.0492(15) 0.0602(12) -0.0144(11) 0.0165(11) 0.0054(13)
C1A 0.0380(15) 0.0332(16) 0.0351(13) -0.0021(11) 0.0002(11) 0.0025(13)
C2A 0.0413(16) 0.0299(16) 0.0354(13) 0.0016(11) 0.0053(10) -0.0002(13)
C3A 0.0391(15) 0.0296(14) 0.0336(13) 0.0013(11) -0.0011(11) 0.0006(12)
C4A 0.0427(16) 0.0292(15) 0.0313(12) -0.0019(11) 0.0024(10) -0.0007(12)
C5A 0.0471(17) 0.044(2) 0.0492(15) -0.0062(13) 0.0016(13) -0.0134(16)
C6A 0.0501(18) 0.0464(19) 0.0425(14) -0.0043(13) -0.0026(12) 0.0024(15)
C11A 0.0370(15) 0.0377(17) 0.0354(13) -0.0027(11) -0.0016(11) 0.0000(13)
C12A 0.0594(19) 0.0353(17) 0.0310(13) -0.0027(11) 0.0014(12) 0.0036(14)
C13A 0.064(2) 0.0355(18) 0.0524(17) -0.0058(14) 0.0079(15) 0.0044(16)
C14A 0.063(2) 0.053(2) 0.0387(15) -0.0090(14) 0.0020(13) 0.0017(17)
C15A 0.070(2) 0.067(3) 0.0345(15) -0.0049(15) -0.0046(14) 0.0094(19)
C16A 0.062(2) 0.0408(19) 0.0426(15) -0.0012(13) -0.0070(13) 0.0093(15)
C17A 0.108(3) 0.112(4) 0.0400(18) -0.023(2) 0.0004(18) 0.007(3)
C21A 0.0356(15) 0.0310(16) 0.0428(14) -0.0033(12) -0.0008(11) 0.0010(13)
C22A 0.0462(17) 0.0491(19) 0.0438(15) -0.0032(14) 0.0021(12) 0.0047(15)
C23A 0.0438(18) 0.064(2) 0.0535(17) -0.0047(16) 0.0134(14) 0.0011(17)
C24A 0.0366(16) 0.061(2) 0.070(2) -0.0006(17) 0.0044(14) 0.0095(17)
C25A 0.0444(17) 0.052(2) 0.0562(17) 0.0067(15) -0.0034(14) 0.0093(16)
C26A 0.0418(17) 0.0378(17) 0.0462(15) 0.0011(13) 0.0063(12) 0.0034(14)
C31A 0.0445(17) 0.0334(16) 0.0434(15) -0.0072(12) -0.0102(12) 0.0087(13)
C32A 0.046(2) 0.046(2) 0.073(2) -0.0074(16) -0.0113(15) -0.0004(16)
C33A 0.054(2) 0.054(2) 0.117(3) -0.008(2) -0.028(2) -0.0066(19)
C34A 0.086(3) 0.072(3) 0.110(3) -0.022(2) -0.060(3) 0.010(3)
C35A 0.094(3) 0.065(3) 0.0589(19) -0.0150(18) -0.034(2) 0.014(2)
C36A 0.068(2) 0.048(2) 0.0514(17) -0.0063(15) -0.0144(15) 0.0106(18)
C41A 0.0349(14) 0.0365(16) 0.0256(12) -0.0001(11) 0.0013(10) 0.0009(12)
C42A 0.0377(15) 0.0334(16) 0.0395(14) -0.0053(11) 0.0073(11) -0.0028(13)
C43A 0.0425(16) 0.0309(16) 0.0446(14) -0.0033(12) 0.0091(12) -0.0022(13)
C44A 0.0400(16) 0.0415(18) 0.0359(14) -0.0043(12) 0.0055(11) 0.0064(14)
C45A 0.0382(16) 0.056(2) 0.0419(15) -0.0050(13) 0.0101(12) -0.0048(15)
C46A 0.0377(16) 0.0411(18) 0.0379(14) -0.0046(12) 0.0003(11) -0.0084(13)
C47A 0.0528(19) 0.053(2) 0.0514(17) -0.0092(15) 0.0146(14) 0.0022(17)

_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 C6 1.848(3) . ?
Si1 C5 1.858(3) . ?
Si1 C1 1.869(2) . ?
Si1 C4 1.875(2) . ?
O1 C17 1.194(4) . ?
O2 C47 1.211(3) . ?
C1 C2 1.355(3) . ?
C1 C11 1.472(3) . ?
C2 C21 1.492(3) . ?
C2 C3 1.510(3) . ?
C3 C4 1.350(3) . ?
C3 C31 1.492(3) . ?
C4 C41 1.475(3) . ?
C11 C16 1.383(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.379(4) . ?
C13 C14 1.371(4) . ?
C14 C15 1.391(3) . ?
C14 C17 1.464(4) . ?
C15 C16 1.389(3) . ?
C21 C26 1.389(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.370(4) . ?
C24 C25 1.381(3) . ?
C25 C26 1.375(3) . ?
C31 C32 1.389(3) . ?
C31 C36 1.393(3) . ?
C32 C33 1.377(3) . ?
C33 C34 1.381(4) . ?
C34 C35 1.371(4) . ?
C35 C36 1.388(3) . ?
C41 C42 1.395(3) . ?
C41 C46 1.399(3) . ?
C42 C43 1.373(3) . ?
C43 C44 1.395(3) . ?
C44 C45 1.369(4) . ?
C44 C47 1.467(3) . ?
C45 C46 1.386(3) . ?
Si1A C6A 1.857(3) . ?
Si1A C4A 1.865(2) . ?
Si1A C5A 1.866(3) . ?
Si1A C1A 1.895(3) . ?
O1A C17A 1.225(4) . ?
O2A C47A 1.201(3) . ?
C1A C2A 1.351(3) . ?
C1A C11A 1.477(3) . ?
C2A C21A 1.487(3) . ?
C2A C3A 1.510(3) . ?
C3A C4A 1.361(3) . ?
C3A C31A 1.491(3) . ?
C4A C41A 1.476(3) . ?
C11A C12A 1.392(3) . ?
C11A C16A 1.400(3) . ?
C12A C13A 1.380(3) . ?
C13A C14A 1.398(4) . ?
C14A C15A 1.382(4) . ?
C14A C17A 1.492(4) . ?
C15A C16A 1.378(4) . ?
C21A C22A 1.386(3) . ?
C21A C26A 1.391(3) . ?
C22A C23A 1.393(4) . ?
C23A C24A 1.372(4) . ?
C24A C25A 1.376(4) . ?
C25A C26A 1.392(4) . ?
C31A C32A 1.393(4) . ?
C31A C36A 1.395(3) . ?
C32A C33A 1.377(4) . ?
C33A C34A 1.390(5) . ?
C34A C35A 1.373(5) . ?
C35A C36A 1.397(4) . ?
C41A C46A 1.392(3) . ?
C41A C42A 1.396(3) . ?
C42A C43A 1.393(3) . ?
C43A C44A 1.393(3) . ?
C44A C45A 1.385(4) . ?
C44A C47A 1.462(3) . ?
C45A C46A 1.388(3) . ?

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
C6 Si1 C5 109.99(13) . . ?
C6 Si1 C1 115.20(12) . . ?
C5 Si1 C1 111.63(12) . . ?
C6 Si1 C4 110.80(12) . . ?
C5 Si1 C4 116.64(12) . . ?
C1 Si1 C4 91.72(10) . . ?
C2 C1 C11 125.6(2) . . ?
C2 C1 Si1 108.50(17) . . ?
C11 C1 Si1 125.74(18) . . ?
C1 C2 C21 124.6(2) . . ?
C1 C2 C3 115.5(2) . . ?
C21 C2 C3 119.9(2) . . ?
C4 C3 C31 124.3(2) . . ?
C4 C3 C2 116.0(2) . . ?
C31 C3 C2 119.7(2) . . ?
C3 C4 C41 125.8(2) . . ?
C3 C4 Si1 108.19(18) . . ?
C41 C4 Si1 125.48(18) . . ?
C16 C11 C12 117.9(2) . . ?
C16 C11 C1 122.5(2) . . ?
C12 C11 C1 119.5(3) . . ?
C13 C12 C11 121.3(3) . . ?
C14 C13 C12 120.6(3) . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 C17 118.8(3) . . ?
C15 C14 C17 122.2(3) . . ?
C16 C15 C14 120.0(3) . . ?
C11 C16 C15 121.0(2) . . ?
O1 C17 C14 125.1(4) . . ?
C26 C21 C22 118.1(2) . . ?
C26 C21 C2 122.0(2) . . ?
C22 C21 C2 120.0(2) . . ?
C23 C22 C21 120.3(2) . . ?
C24 C23 C22 120.9(2) . . ?
C23 C24 C25 119.4(3) . . ?
C26 C25 C24 120.2(2) . . ?
C25 C26 C21 121.2(2) . . ?
C32 C31 C36 118.6(2) . . ?
C32 C31 C3 121.3(2) . . ?
C36 C31 C3 120.1(2) . . ?
C33 C32 C31 121.1(2) . . ?
C32 C33 C34 119.7(3) . . ?
C35 C34 C33 120.2(3) . . ?
C34 C35 C36 120.4(2) . . ?
C35 C36 C31 120.0(3) . . ?
C42 C41 C46 118.1(2) . . ?
C42 C41 C4 122.2(2) . . ?
C46 C41 C4 119.6(2) . . ?
C43 C42 C41 121.4(2) . . ?
C42 C43 C44 119.9(2) . . ?
C45 C44 C43 119.2(2) . . ?
C45 C44 C47 119.8(2) . . ?
C43 C44 C47 121.0(3) . . ?
C44 C45 C46 121.4(2) . . ?
C45 C46 C41 119.9(3) . . ?
O2 C47 C44 125.6(3) . . ?
C6A Si1A C4A 111.54(12) . . ?
C6A Si1A C5A 109.58(13) . . ?
C4A Si1A C5A 114.70(11) . . ?
C6A Si1A C1A 117.00(11) . . ?
C4A Si1A C1A 91.27(11) . . ?
C5A Si1A C1A 111.90(13) . . ?
C2A C1A C11A 125.4(2) . . ?
C2A C1A Si1A 108.03(18) . . ?
C11A C1A Si1A 126.38(19) . . ?
C1A C2A C21A 124.5(2) . . ?
C1A C2A C3A 116.1(2) . . ?
C21A C2A C3A 119.4(2) . . ?
C4A C3A C31A 123.7(2) . . ?
C4A C3A C2A 115.4(2) . . ?
C31A C3A C2A 120.9(2) . . ?
C3A C4A C41A 125.0(2) . . ?
C3A C4A Si1A 109.02(18) . . ?
C41A C4A Si1A 125.57(19) . . ?
C12A C11A C16A 117.8(2) . . ?
C12A C11A C1A 122.8(2) . . ?
C16A C11A C1A 119.3(2) . . ?
C13A C12A C11A 121.0(2) . . ?
C12A C13A C14A 120.8(3) . . ?
C15A C14A C13A 118.3(3) . . ?
C15A C14A C17A 123.9(3) . . ?
C13A C14A C17A 117.8(3) . . ?
C16A C15A C14A 121.1(3) . . ?
C15A C16A C11A 121.0(3) . . ?
O1A C17A C14A 120.4(4) . . ?
C22A C21A C26A 118.1(3) . . ?
C22A C21A C2A 120.7(2) . . ?
C26A C21A C2A 121.0(2) . . ?
C21A C22A C23A 120.8(3) . . ?
C24A C23A C22A 120.2(3) . . ?
C23A C24A C25A 120.0(3) . . ?
C24A C25A C26A 119.9(3) . . ?
C21A C26A C25A 121.0(3) . . ?
C32A C31A C36A 118.9(3) . . ?
C32A C31A C3A 121.6(2) . . ?
C36A C31A C3A 119.5(3) . . ?
C33A C32A C31A 120.7(3) . . ?
C32A C33A C34A 120.2(4) . . ?
C35A C34A C33A 119.8(3) . . ?
C34A C35A C36A 120.3(3) . . ?
C31A C36A C35A 120.0(3) . . ?
C46A C41A C42A 118.1(2) . . ?
C46A C41A C4A 120.3(2) . . ?
C42A C41A C4A 121.6(2) . . ?
C43A C42A C41A 120.9(2) . . ?
C44A C43A C42A 120.3(3) . . ?
C45A C44A C43A 118.8(2) . . ?
C45A C44A C47A 120.5(3) . . ?
C43A C44A C47A 120.6(3) . . ?
C44A C45A C46A 120.8(2) . . ?
C45A C46A C41A 120.9(3) . . ?
O2A C47A C44A 124.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.040

# Attachment '7024_web_deposit_cif_file_1_JuMei_1315101862.DMTPS-DPA.cif'

data_DMTPS-DPA
_database_code_depnum_ccdc_archive 'CCDC 842865'
#TrackingRef '7024_web_deposit_cif_file_1_JuMei_1315101862.DMTPS-DPA.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H44 N2 Si'
_chemical_formula_weight         749.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.3587(4)
_cell_length_b                   11.0369(3)
_cell_length_c                   18.2729(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.111(2)
_cell_angle_gamma                90.00
_cell_volume                     4099.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    6520
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      71.46

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9578
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13752
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.35
_diffrn_reflns_theta_max         67.47
_reflns_number_total             7105
_reflns_number_gt                5469
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0500P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7105
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.625837(18) 0.15986(4) 0.35437(2) 0.03586(11) Uani 1 1 d . . .
N1 N 0.28448(6) 0.17463(13) 0.33955(7) 0.0390(3) Uani 1 1 d . . .
N2 N 0.96685(6) 0.12899(11) 0.36297(8) 0.0379(3) Uani 1 1 d . . .
C1 C 0.55742(7) 0.14933(13) 0.28228(9) 0.0349(3) Uani 1 1 d . . .
C2 C 0.58453(6) 0.15023(13) 0.21599(9) 0.0327(3) Uani 1 1 d . . .
C3 C 0.65865(6) 0.14653(12) 0.21815(8) 0.0308(3) Uani 1 1 d . . .
C4 C 0.69058(6) 0.14856(13) 0.28536(8) 0.0327(3) Uani 1 1 d . . .
C10 C 0.63120(8) 0.03730(19) 0.42420(10) 0.0556(5) Uani 1 1 d . . .
H10A H 0.6723 0.0456 0.4543 0.083 Uiso 1 1 calc R . .
H10B H 0.6304 -0.0416 0.3996 0.083 Uiso 1 1 calc R . .
H10C H 0.5938 0.0433 0.4555 0.083 Uiso 1 1 calc R . .
C20 C 0.62150(8) 0.31135(17) 0.39823(10) 0.0500(4) Uani 1 1 d . . .
H20A H 0.6550 0.3168 0.4387 0.075 Uiso 1 1 calc R . .
H20B H 0.5778 0.3227 0.4172 0.075 Uiso 1 1 calc R . .
H20C H 0.6294 0.3744 0.3619 0.075 Uiso 1 1 calc R . .
C11 C 0.48683(7) 0.15988(14) 0.29608(9) 0.0351(3) Uani 1 1 d . . .
C12 C 0.44357(7) 0.24039(16) 0.25916(10) 0.0451(4) Uani 1 1 d . . .
H12A H 0.4597 0.2919 0.2225 0.054 Uiso 1 1 calc R . .
C13 C 0.37793(7) 0.24685(16) 0.27468(10) 0.0455(4) Uani 1 1 d . . .
H13A H 0.3498 0.3031 0.2491 0.055 Uiso 1 1 calc R . .
C14 C 0.35267(7) 0.17150(14) 0.32763(9) 0.0359(3) Uani 1 1 d . . .
C15 C 0.39532(7) 0.09367(14) 0.36651(9) 0.0357(3) Uani 1 1 d . . .
H15A H 0.3793 0.0432 0.4037 0.043 Uiso 1 1 calc R . .
C16 C 0.46110(7) 0.08955(14) 0.35116(9) 0.0355(3) Uani 1 1 d . . .
H16A H 0.4897 0.0371 0.3791 0.043 Uiso 1 1 calc R . .
C21 C 0.54585(6) 0.16102(13) 0.14511(8) 0.0329(3) Uani 1 1 d . . .
C22 C 0.55150(7) 0.26454(14) 0.10215(9) 0.0384(3) Uani 1 1 d . . .
H22A H 0.5835 0.3242 0.1160 0.046 Uiso 1 1 calc R . .
C23 C 0.51128(8) 0.28152(16) 0.03975(10) 0.0462(4) Uani 1 1 d . . .
H23A H 0.5148 0.3538 0.0120 0.055 Uiso 1 1 calc R . .
C24 C 0.46629(8) 0.19493(19) 0.01739(10) 0.0528(4) Uani 1 1 d . . .
H24A H 0.4394 0.2061 -0.0262 0.063 Uiso 1 1 calc R . .
C25 C 0.46055(9) 0.09173(19) 0.05867(12) 0.0607(5) Uani 1 1 d . . .
H25A H 0.4294 0.0314 0.0435 0.073 Uiso 1 1 calc R . .
C26 C 0.49985(8) 0.07493(16) 0.12237(11) 0.0502(4) Uani 1 1 d . . .
H26A H 0.4951 0.0035 0.1506 0.060 Uiso 1 1 calc R . .
C31 C 0.69358(6) 0.14093(12) 0.14893(8) 0.0299(3) Uani 1 1 d . . .
C32 C 0.69137(7) 0.03771(14) 0.10554(9) 0.0392(3) Uani 1 1 d . . .
H32A H 0.6628 -0.0271 0.1166 0.047 Uiso 1 1 calc R . .
C33 C 0.73084(8) 0.02870(15) 0.04586(9) 0.0446(4) Uani 1 1 d . . .
H33A H 0.7301 -0.0432 0.0172 0.054 Uiso 1 1 calc R . .
C34 C 0.77092(7) 0.12344(14) 0.02824(9) 0.0387(3) Uani 1 1 d . . .
H34A H 0.7984 0.1162 -0.0119 0.046 Uiso 1 1 calc R . .
C35 C 0.77123(7) 0.22853(14) 0.06863(9) 0.0391(4) Uani 1 1 d . . .
H35A H 0.7975 0.2952 0.0552 0.047 Uiso 1 1 calc R . .
C36 C 0.73319(7) 0.23696(14) 0.12896(9) 0.0369(3) Uani 1 1 d . . .
H36A H 0.7341 0.3093 0.1571 0.044 Uiso 1 1 calc R . .
C41 C 0.76215(7) 0.14039(13) 0.30307(8) 0.0329(3) Uani 1 1 d . . .
C42 C 0.78872(7) 0.20093(15) 0.36445(9) 0.0388(3) Uani 1 1 d . . .
H42A H 0.7603 0.2464 0.3935 0.047 Uiso 1 1 calc R . .
C43 C 0.85545(7) 0.19732(15) 0.38483(9) 0.0385(3) Uani 1 1 d . . .
H43A H 0.8718 0.2402 0.4271 0.046 Uiso 1 1 calc R . .
C44 C 0.89819(6) 0.13148(13) 0.34381(9) 0.0331(3) Uani 1 1 d . . .
C45 C 0.87218(7) 0.06668(14) 0.28376(9) 0.0355(3) Uani 1 1 d . . .
H45A H 0.9005 0.0188 0.2560 0.043 Uiso 1 1 calc R . .
C46 C 0.80559(7) 0.07078(13) 0.26383(9) 0.0345(3) Uani 1 1 d . . .
H46A H 0.7891 0.0254 0.2227 0.041 Uiso 1 1 calc R . .
C51 C 0.23937(7) 0.16014(14) 0.27781(9) 0.0381(3) Uani 1 1 d . . .
C52 C 0.25052(10) 0.07573(18) 0.22395(11) 0.0558(5) Uani 1 1 d . . .
H52A H 0.2886 0.0260 0.2275 0.067 Uiso 1 1 calc R . .
C53 C 0.20520(13) 0.0645(2) 0.16442(12) 0.0750(7) Uani 1 1 d . . .
H53A H 0.2125 0.0070 0.1270 0.090 Uiso 1 1 calc R . .
C54 C 0.14944(11) 0.1372(3) 0.15958(13) 0.0755(7) Uani 1 1 d . . .
H54A H 0.1185 0.1289 0.1190 0.091 Uiso 1 1 calc R . .
C55 C 0.13886(9) 0.2205(2) 0.21299(12) 0.0611(6) Uani 1 1 d . . .
H55A H 0.1009 0.2706 0.2094 0.073 Uiso 1 1 calc R . .
C56 C 0.18319(7) 0.23182(16) 0.27182(10) 0.0464(4) Uani 1 1 d . . .
H56A H 0.1754 0.2894 0.3090 0.056 Uiso 1 1 calc R . .
C61 C 0.26219(6) 0.15211(13) 0.41076(8) 0.0340(3) Uani 1 1 d . . .
C62 C 0.21287(7) 0.06815(14) 0.42132(9) 0.0379(3) Uani 1 1 d . . .
H62A H 0.1945 0.0229 0.3809 0.046 Uiso 1 1 calc R . .
C63 C 0.19028(7) 0.05013(15) 0.49076(10) 0.0435(4) Uani 1 1 d . . .
H63A H 0.1569 -0.0082 0.4977 0.052 Uiso 1 1 calc R . .
C64 C 0.21566(8) 0.11564(16) 0.54961(10) 0.0478(4) Uani 1 1 d . . .
H64A H 0.1993 0.1043 0.5968 0.057 Uiso 1 1 calc R . .
C65 C 0.26559(8) 0.19866(16) 0.53929(10) 0.0473(4) Uani 1 1 d . . .
H65A H 0.2838 0.2438 0.5798 0.057 Uiso 1 1 calc R . .
C66 C 0.28901(7) 0.21605(14) 0.47041(9) 0.0400(4) Uani 1 1 d . . .
H66A H 0.3236 0.2721 0.4640 0.048 Uiso 1 1 calc R . .
C71 C 1.00233(7) 0.23546(14) 0.38197(8) 0.0346(3) Uani 1 1 d . . .
C72 C 0.97979(8) 0.34886(15) 0.35890(10) 0.0473(4) Uani 1 1 d . . .
H72A H 0.9395 0.3557 0.3304 0.057 Uiso 1 1 calc R . .
C73 C 1.01579(9) 0.45194(16) 0.37737(12) 0.0574(5) Uani 1 1 d . . .
H73A H 0.9997 0.5290 0.3617 0.069 Uiso 1 1 calc R . .
C74 C 1.07489(8) 0.44417(16) 0.41834(12) 0.0546(5) Uani 1 1 d . . .
H74A H 1.0995 0.5152 0.4304 0.066 Uiso 1 1 calc R . .
C75 C 1.09742(7) 0.33217(15) 0.44124(10) 0.0442(4) Uani 1 1 d . . .
H75A H 1.1378 0.3259 0.4695 0.053 Uiso 1 1 calc R . .
C76 C 1.06177(7) 0.22865(14) 0.42343(9) 0.0373(3) Uani 1 1 d . . .
H76A H 1.0780 0.1519 0.4396 0.045 Uiso 1 1 calc R . .
C81 C 1.00004(6) 0.01472(13) 0.36215(9) 0.0341(3) Uani 1 1 d . . .
C82 C 0.97942(7) -0.07986(14) 0.40484(9) 0.0394(3) Uani 1 1 d . . .
H82A H 0.9429 -0.0689 0.4344 0.047 Uiso 1 1 calc R . .
C83 C 1.01171(8) -0.19093(15) 0.40482(10) 0.0454(4) Uani 1 1 d . . .
H83A H 0.9970 -0.2556 0.4340 0.055 Uiso 1 1 calc R . .
C84 C 1.06490(8) -0.20740(15) 0.36262(10) 0.0453(4) Uani 1 1 d . . .
H84A H 1.0869 -0.2833 0.3625 0.054 Uiso 1 1 calc R . .
C85 C 1.08595(7) -0.11310(16) 0.32064(10) 0.0461(4) Uani 1 1 d . . .
H85A H 1.1230 -0.1239 0.2919 0.055 Uiso 1 1 calc R . .
C86 C 1.05371(7) -0.00240(15) 0.31984(10) 0.0424(4) Uani 1 1 d . . .
H86A H 1.0685 0.0618 0.2902 0.051 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 0.02272(17) 0.0499(2) 0.0352(2) 0.00322(18) 0.00403(15) 0.00628(16)
N1 0.0230(5) 0.0588(8) 0.0355(7) 0.0048(6) 0.0051(5) 0.0024(5)
N2 0.0219(5) 0.0383(7) 0.0533(9) 0.0012(6) -0.0003(5) 0.0004(5)
C1 0.0248(6) 0.0391(8) 0.0409(9) 0.0054(6) 0.0022(6) 0.0019(6)
C2 0.0236(6) 0.0318(7) 0.0429(9) 0.0035(6) 0.0039(6) -0.0003(5)
C3 0.0242(6) 0.0323(7) 0.0362(8) 0.0012(6) 0.0030(6) -0.0004(5)
C4 0.0236(6) 0.0396(8) 0.0356(9) -0.0004(6) 0.0070(6) 0.0013(6)
C10 0.0349(8) 0.0808(13) 0.0517(11) 0.0239(10) 0.0076(7) 0.0165(8)
C20 0.0340(8) 0.0649(11) 0.0515(11) -0.0133(9) 0.0065(7) 0.0077(8)
C11 0.0248(6) 0.0415(8) 0.0393(9) 0.0032(6) 0.0035(6) 0.0007(6)
C12 0.0309(7) 0.0561(10) 0.0493(11) 0.0184(8) 0.0115(7) 0.0049(7)
C13 0.0275(7) 0.0585(10) 0.0507(11) 0.0183(8) 0.0057(7) 0.0100(7)
C14 0.0241(6) 0.0467(8) 0.0374(9) 0.0025(6) 0.0056(6) 0.0022(6)
C15 0.0285(7) 0.0418(8) 0.0372(9) 0.0048(6) 0.0064(6) -0.0006(6)
C16 0.0267(7) 0.0414(8) 0.0386(9) 0.0054(6) 0.0026(6) 0.0049(6)
C21 0.0217(6) 0.0396(8) 0.0376(9) 0.0022(6) 0.0045(6) 0.0019(5)
C22 0.0298(7) 0.0414(8) 0.0441(10) 0.0050(7) 0.0039(6) 0.0000(6)
C23 0.0367(8) 0.0559(10) 0.0466(10) 0.0147(8) 0.0068(7) 0.0069(7)
C24 0.0343(8) 0.0767(12) 0.0466(11) 0.0095(9) -0.0049(7) 0.0012(8)
C25 0.0475(10) 0.0677(12) 0.0646(14) 0.0092(10) -0.0182(9) -0.0189(9)
C26 0.0409(8) 0.0511(10) 0.0572(12) 0.0111(8) -0.0088(8) -0.0107(7)
C31 0.0205(6) 0.0364(7) 0.0328(8) 0.0028(6) 0.0005(5) 0.0021(5)
C32 0.0373(7) 0.0383(8) 0.0426(10) -0.0011(7) 0.0068(7) -0.0060(6)
C33 0.0518(9) 0.0417(9) 0.0411(10) -0.0049(7) 0.0093(7) -0.0007(7)
C34 0.0325(7) 0.0498(9) 0.0344(9) 0.0046(7) 0.0064(6) 0.0036(6)
C35 0.0311(7) 0.0424(8) 0.0443(10) 0.0071(7) 0.0059(6) -0.0053(6)
C36 0.0300(7) 0.0371(8) 0.0441(10) -0.0007(6) 0.0057(6) -0.0023(6)
C41 0.0235(6) 0.0401(8) 0.0355(8) 0.0028(6) 0.0036(6) 0.0002(6)
C42 0.0277(7) 0.0502(9) 0.0390(9) -0.0060(7) 0.0052(6) 0.0053(6)
C43 0.0276(7) 0.0472(9) 0.0404(9) -0.0068(7) 0.0006(6) 0.0006(6)
C44 0.0226(6) 0.0359(7) 0.0408(9) 0.0041(6) 0.0020(6) -0.0002(5)
C45 0.0264(6) 0.0392(8) 0.0412(9) -0.0002(6) 0.0062(6) 0.0040(6)
C46 0.0279(7) 0.0387(8) 0.0368(9) -0.0021(6) 0.0010(6) 0.0020(6)
C51 0.0290(7) 0.0477(9) 0.0378(9) 0.0087(7) 0.0044(6) -0.0044(6)
C52 0.0547(10) 0.0644(12) 0.0489(12) -0.0030(9) 0.0078(8) -0.0062(9)
C53 0.0906(17) 0.0907(16) 0.0442(13) -0.0103(11) 0.0092(11) -0.0377(14)
C54 0.0527(12) 0.119(2) 0.0531(14) 0.0313(13) -0.0152(10) -0.0428(13)
C55 0.0372(9) 0.0823(14) 0.0625(14) 0.0348(11) -0.0096(9) -0.0132(9)
C56 0.0297(7) 0.0527(10) 0.0568(11) 0.0190(8) 0.0025(7) -0.0027(7)
C61 0.0231(6) 0.0410(8) 0.0384(9) 0.0045(6) 0.0070(6) 0.0077(6)
C62 0.0262(7) 0.0408(8) 0.0472(10) 0.0038(7) 0.0059(6) 0.0066(6)
C63 0.0311(7) 0.0454(9) 0.0553(11) 0.0126(8) 0.0148(7) 0.0097(7)
C64 0.0438(9) 0.0555(10) 0.0455(10) 0.0118(8) 0.0163(8) 0.0202(8)
C65 0.0479(9) 0.0525(10) 0.0415(10) -0.0043(8) 0.0015(7) 0.0170(8)
C66 0.0320(7) 0.0421(8) 0.0463(10) 0.0007(7) 0.0046(7) 0.0045(6)
C71 0.0253(6) 0.0418(8) 0.0367(9) 0.0010(6) 0.0034(6) -0.0004(6)
C72 0.0318(7) 0.0473(9) 0.0613(12) 0.0073(8) -0.0106(7) -0.0022(7)
C73 0.0429(9) 0.0417(9) 0.0860(15) 0.0052(9) -0.0110(9) 0.0002(7)
C74 0.0387(8) 0.0453(10) 0.0789(14) -0.0085(9) -0.0059(9) -0.0062(7)
C75 0.0288(7) 0.0535(10) 0.0496(10) -0.0071(8) -0.0040(7) 0.0011(7)
C76 0.0283(7) 0.0427(8) 0.0409(9) 0.0002(7) 0.0010(6) 0.0025(6)
C81 0.0220(6) 0.0394(8) 0.0403(9) -0.0023(6) -0.0024(6) -0.0004(5)
C82 0.0293(7) 0.0467(9) 0.0426(9) 0.0042(7) 0.0054(6) 0.0026(6)
C83 0.0380(8) 0.0428(9) 0.0552(11) 0.0056(8) -0.0004(7) 0.0026(7)
C84 0.0331(7) 0.0417(9) 0.0601(12) -0.0092(8) -0.0058(7) 0.0045(7)
C85 0.0292(7) 0.0561(10) 0.0536(11) -0.0147(8) 0.0071(7) 0.0024(7)
C86 0.0312(7) 0.0478(9) 0.0488(10) 0.0003(7) 0.0074(7) -0.0042(7)

_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 C20 1.8582(18) . ?
Si1 C10 1.8587(18) . ?
Si1 C1 1.8681(15) . ?
Si1 C4 1.8771(14) . ?
N1 C14 1.4172(17) . ?
N1 C61 1.4229(19) . ?
N1 C51 1.425(2) . ?
N2 C71 1.4129(19) . ?
N2 C44 1.4226(17) . ?
N2 C81 1.4313(19) . ?
C1 C2 1.358(2) . ?
C1 C11 1.4770(18) . ?
C2 C21 1.484(2) . ?
C2 C3 1.5078(18) . ?
C3 C4 1.358(2) . ?
C3 C31 1.4857(19) . ?
C4 C41 1.4781(19) . ?
C11 C16 1.395(2) . ?
C11 C12 1.399(2) . ?
C12 C13 1.383(2) . ?
C13 C14 1.395(2) . ?
C14 C15 1.389(2) . ?
C15 C16 1.384(2) . ?
C21 C26 1.382(2) . ?
C21 C22 1.395(2) . ?
C22 C23 1.380(2) . ?
C23 C24 1.371(3) . ?
C24 C25 1.375(3) . ?
C25 C26 1.389(3) . ?
C31 C32 1.387(2) . ?
C31 C36 1.392(2) . ?
C32 C33 1.393(2) . ?
C33 C34 1.375(2) . ?
C34 C35 1.375(2) . ?
C35 C36 1.384(2) . ?
C41 C42 1.390(2) . ?
C41 C46 1.398(2) . ?
C42 C43 1.390(2) . ?
C43 C44 1.385(2) . ?
C44 C45 1.390(2) . ?
C45 C46 1.385(2) . ?
C51 C52 1.383(2) . ?
C51 C56 1.390(2) . ?
C52 C53 1.393(3) . ?
C53 C54 1.389(4) . ?
C54 C55 1.367(3) . ?
C55 C56 1.371(3) . ?
C61 C66 1.386(2) . ?
C61 C62 1.388(2) . ?
C62 C63 1.387(2) . ?
C63 C64 1.373(3) . ?
C64 C65 1.389(3) . ?
C65 C66 1.383(2) . ?
C71 C72 1.391(2) . ?
C71 C76 1.394(2) . ?
C72 C73 1.385(2) . ?
C73 C74 1.385(2) . ?
C74 C75 1.376(2) . ?
C75 C76 1.383(2) . ?
C81 C82 1.382(2) . ?
C81 C86 1.385(2) . ?
C82 C83 1.391(2) . ?
C83 C84 1.375(2) . ?
C84 C85 1.375(3) . ?
C85 C86 1.387(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
C20 Si1 C10 111.17(9) . . ?
C20 Si1 C1 108.00(7) . . ?
C10 Si1 C1 116.91(8) . . ?
C20 Si1 C4 113.64(7) . . ?
C10 Si1 C4 113.31(7) . . ?
C1 Si1 C4 92.64(7) . . ?
C14 N1 C61 120.00(12) . . ?
C14 N1 C51 118.05(13) . . ?
C61 N1 C51 118.73(12) . . ?
C71 N2 C44 121.79(12) . . ?
C71 N2 C81 120.00(11) . . ?
C44 N2 C81 118.20(12) . . ?
C2 C1 C11 126.73(14) . . ?
C2 C1 Si1 107.75(10) . . ?
C11 C1 Si1 124.74(12) . . ?
C1 C2 C21 123.85(12) . . ?
C1 C2 C3 115.54(13) . . ?
C21 C2 C3 120.53(13) . . ?
C4 C3 C31 122.87(12) . . ?
C4 C3 C2 116.89(13) . . ?
C31 C3 C2 120.24(13) . . ?
C3 C4 C41 127.93(13) . . ?
C3 C4 Si1 106.83(10) . . ?
C41 C4 Si1 125.23(11) . . ?
C16 C11 C12 116.75(13) . . ?
C16 C11 C1 119.09(13) . . ?
C12 C11 C1 124.11(14) . . ?
C13 C12 C11 121.60(15) . . ?
C12 C13 C14 120.55(14) . . ?
C15 C14 C13 118.66(13) . . ?
C15 C14 N1 121.78(14) . . ?
C13 C14 N1 119.55(13) . . ?
C16 C15 C14 120.10(14) . . ?
C15 C16 C11 122.23(14) . . ?
C26 C21 C22 117.98(15) . . ?
C26 C21 C2 121.75(14) . . ?
C22 C21 C2 120.07(13) . . ?
C23 C22 C21 120.86(15) . . ?
C24 C23 C22 120.57(16) . . ?
C23 C24 C25 119.32(16) . . ?
C24 C25 C26 120.55(17) . . ?
C21 C26 C25 120.69(16) . . ?
C32 C31 C36 118.47(14) . . ?
C32 C31 C3 121.23(13) . . ?
C36 C31 C3 120.15(13) . . ?
C31 C32 C33 120.25(14) . . ?
C34 C33 C32 120.25(15) . . ?
C35 C34 C33 120.10(14) . . ?
C34 C35 C36 119.85(14) . . ?
C35 C36 C31 120.97(14) . . ?
C42 C41 C46 116.66(13) . . ?
C42 C41 C4 118.90(13) . . ?
C46 C41 C4 124.38(14) . . ?
C43 C42 C41 122.32(14) . . ?
C44 C43 C42 120.25(14) . . ?
C43 C44 C45 118.26(13) . . ?
C43 C44 N2 120.98(14) . . ?
C45 C44 N2 120.76(13) . . ?
C46 C45 C44 121.08(14) . . ?
C45 C46 C41 121.35(14) . . ?
C52 C51 C56 119.57(16) . . ?
C52 C51 N1 121.04(15) . . ?
C56 C51 N1 119.39(15) . . ?
C51 C52 C53 119.2(2) . . ?
C54 C53 C52 120.2(2) . . ?
C55 C54 C53 120.21(19) . . ?
C54 C55 C56 119.9(2) . . ?
C55 C56 C51 120.91(19) . . ?
C66 C61 C62 119.20(15) . . ?
C66 C61 N1 119.93(14) . . ?
C62 C61 N1 120.86(14) . . ?
C63 C62 C61 120.09(16) . . ?
C64 C63 C62 120.76(15) . . ?
C63 C64 C65 119.21(16) . . ?
C66 C65 C64 120.40(17) . . ?
C65 C66 C61 120.31(15) . . ?
C72 C71 C76 118.40(14) . . ?
C72 C71 N2 121.21(13) . . ?
C76 C71 N2 120.38(13) . . ?
C73 C72 C71 120.26(15) . . ?
C74 C73 C72 120.90(17) . . ?
C75 C74 C73 119.05(16) . . ?
C74 C75 C76 120.57(14) . . ?
C75 C76 C71 120.81(15) . . ?
C82 C81 C86 119.01(14) . . ?
C82 C81 N2 120.10(13) . . ?
C86 C81 N2 120.88(14) . . ?
C81 C82 C83 120.50(14) . . ?
C84 C83 C82 120.22(16) . . ?
C83 C84 C85 119.44(15) . . ?
C84 C85 C86 120.74(15) . . ?
C81 C86 C85 120.10(15) . . ?

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
C20 Si1 C1 C2 110.34(12) . . . . ?
C10 Si1 C1 C2 -123.45(11) . . . . ?
C4 Si1 C1 C2 -5.57(12) . . . . ?
C20 Si1 C1 C11 -60.06(15) . . . . ?
C10 Si1 C1 C11 66.15(15) . . . . ?
C4 Si1 C1 C11 -175.97(13) . . . . ?
C11 C1 C2 C21 -0.7(2) . . . . ?
Si1 C1 C2 C21 -170.86(11) . . . . ?
C11 C1 C2 C3 175.96(14) . . . . ?
Si1 C1 C2 C3 5.80(16) . . . . ?
C1 C2 C3 C4 -3.1(2) . . . . ?
C21 C2 C3 C4 173.72(13) . . . . ?
C1 C2 C3 C31 176.94(13) . . . . ?
C21 C2 C3 C31 -6.3(2) . . . . ?
C31 C3 C4 C41 -3.0(2) . . . . ?
C2 C3 C4 C41 177.04(14) . . . . ?
C31 C3 C4 Si1 178.53(11) . . . . ?
C2 C3 C4 Si1 -1.47(15) . . . . ?
C20 Si1 C4 C3 -107.05(11) . . . . ?
C10 Si1 C4 C3 124.79(12) . . . . ?
C1 Si1 C4 C3 3.92(11) . . . . ?
C20 Si1 C4 C41 74.38(15) . . . . ?
C10 Si1 C4 C41 -53.77(15) . . . . ?
C1 Si1 C4 C41 -174.65(13) . . . . ?
C2 C1 C11 C16 140.87(16) . . . . ?
Si1 C1 C11 C16 -50.6(2) . . . . ?
C2 C1 C11 C12 -41.8(3) . . . . ?
Si1 C1 C11 C12 126.75(16) . . . . ?
C16 C11 C12 C13 -2.2(3) . . . . ?
C1 C11 C12 C13 -179.61(17) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 2.7(3) . . . . ?
C12 C13 C14 N1 -176.26(17) . . . . ?
C61 N1 C14 C15 33.0(2) . . . . ?
C51 N1 C14 C15 -126.49(16) . . . . ?
C61 N1 C14 C13 -148.09(16) . . . . ?
C51 N1 C14 C13 52.4(2) . . . . ?
C13 C14 C15 C16 -1.7(2) . . . . ?
N1 C14 C15 C16 177.26(15) . . . . ?
C14 C15 C16 C11 -1.4(2) . . . . ?
C12 C11 C16 C15 3.3(2) . . . . ?
C1 C11 C16 C15 -179.20(15) . . . . ?
C1 C2 C21 C26 -62.0(2) . . . . ?
C3 C2 C21 C26 121.50(16) . . . . ?
C1 C2 C21 C22 112.83(17) . . . . ?
C3 C2 C21 C22 -63.68(19) . . . . ?
C26 C21 C22 C23 1.4(2) . . . . ?
C2 C21 C22 C23 -173.58(14) . . . . ?
C21 C22 C23 C24 -2.1(2) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C22 C21 C26 C25 -0.1(3) . . . . ?
C2 C21 C26 C25 174.83(17) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C4 C3 C31 C32 110.21(17) . . . . ?
C2 C3 C31 C32 -69.79(18) . . . . ?
C4 C3 C31 C36 -65.27(19) . . . . ?
C2 C3 C31 C36 114.73(15) . . . . ?
C36 C31 C32 C33 3.5(2) . . . . ?
C3 C31 C32 C33 -172.05(14) . . . . ?
C31 C32 C33 C34 -1.9(2) . . . . ?
C32 C33 C34 C35 -1.3(2) . . . . ?
C33 C34 C35 C36 2.7(2) . . . . ?
C34 C35 C36 C31 -1.0(2) . . . . ?
C32 C31 C36 C35 -2.1(2) . . . . ?
C3 C31 C36 C35 173.51(13) . . . . ?
C3 C4 C41 C42 148.20(16) . . . . ?
Si1 C4 C41 C42 -33.5(2) . . . . ?
C3 C4 C41 C46 -34.7(2) . . . . ?
Si1 C4 C41 C46 143.51(13) . . . . ?
C46 C41 C42 C43 2.5(2) . . . . ?
C4 C41 C42 C43 179.79(15) . . . . ?
C41 C42 C43 C44 -0.3(3) . . . . ?
C42 C43 C44 C45 -2.1(2) . . . . ?
C42 C43 C44 N2 178.60(15) . . . . ?
C71 N2 C44 C43 -45.3(2) . . . . ?
C81 N2 C44 C43 135.15(16) . . . . ?
C71 N2 C44 C45 135.42(15) . . . . ?
C81 N2 C44 C45 -44.1(2) . . . . ?
C43 C44 C45 C46 2.1(2) . . . . ?
N2 C44 C45 C46 -178.58(14) . . . . ?
C44 C45 C46 C41 0.2(2) . . . . ?
C42 C41 C46 C45 -2.5(2) . . . . ?
C4 C41 C46 C45 -179.60(14) . . . . ?
C14 N1 C51 C52 41.3(2) . . . . ?
C61 N1 C51 C52 -118.46(17) . . . . ?
C14 N1 C51 C56 -138.91(15) . . . . ?
C61 N1 C51 C56 61.35(19) . . . . ?
C56 C51 C52 C53 0.3(3) . . . . ?
N1 C51 C52 C53 -179.94(16) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C52 C53 C54 C55 0.4(3) . . . . ?
C53 C54 C55 C56 -0.5(3) . . . . ?
C54 C55 C56 C51 0.5(3) . . . . ?
C52 C51 C56 C55 -0.4(2) . . . . ?
N1 C51 C56 C55 179.77(15) . . . . ?
C14 N1 C61 C66 51.9(2) . . . . ?
C51 N1 C61 C66 -148.79(14) . . . . ?
C14 N1 C61 C62 -129.31(15) . . . . ?
C51 N1 C61 C62 30.0(2) . . . . ?
C66 C61 C62 C63 0.9(2) . . . . ?
N1 C61 C62 C63 -177.94(13) . . . . ?
C61 C62 C63 C64 0.7(2) . . . . ?
C62 C63 C64 C65 -1.5(2) . . . . ?
C63 C64 C65 C66 0.7(2) . . . . ?
C64 C65 C66 C61 1.0(2) . . . . ?
C62 C61 C66 C65 -1.7(2) . . . . ?
N1 C61 C66 C65 177.10(14) . . . . ?
C44 N2 C71 C72 -23.1(2) . . . . ?
C81 N2 C71 C72 156.45(16) . . . . ?
C44 N2 C71 C76 158.11(15) . . . . ?
C81 N2 C71 C76 -22.3(2) . . . . ?
C76 C71 C72 C73 -0.4(3) . . . . ?
N2 C71 C72 C73 -179.17(17) . . . . ?
C71 C72 C73 C74 0.6(3) . . . . ?
C72 C73 C74 C75 -0.6(3) . . . . ?
C73 C74 C75 C76 0.3(3) . . . . ?
C74 C75 C76 C71 0.0(3) . . . . ?
C72 C71 C76 C75 0.1(2) . . . . ?
N2 C71 C76 C75 178.89(14) . . . . ?
C71 N2 C81 C82 122.78(16) . . . . ?
C44 N2 C81 C82 -57.6(2) . . . . ?
C71 N2 C81 C86 -56.1(2) . . . . ?
C44 N2 C81 C86 123.45(16) . . . . ?
C86 C81 C82 C83 -0.6(2) . . . . ?
N2 C81 C82 C83 -179.50(14) . . . . ?
C81 C82 C83 C84 0.5(3) . . . . ?
C82 C83 C84 C85 0.2(3) . . . . ?
C83 C84 C85 C86 -0.7(3) . . . . ?
C82 C81 C86 C85 0.0(2) . . . . ?
N2 C81 C86 C85 178.93(14) . . . . ?
C84 C85 C86 C81 0.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.034