#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:27:53 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247501.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247501
loop_
_publ_author_name
'Tokoro, Yuichiro'
'Nakagawa, Tetsuya'
'Yamamoto, Shin-Ichi'
'Koizumi, Toshio'
'Oyama, Toshiyuki'
_publ_section_title
;
 Probing local structure of glass with orientation-dependent luminescence.
;
_journal_issue                   41
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              28113
_journal_page_last               28118
_journal_paper_doi               10.1039/d3cp03565d
_journal_volume                  25
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C48 H36 O2 Si2'
_chemical_formula_sum            'C48 H36 O2 Si2'
_chemical_formula_weight         700.990
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-05-23 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.306(2)
_cell_angle_beta                 91.906(2)
_cell_angle_gamma                101.613(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5209(5)
_cell_length_b                   11.6461(5)
_cell_length_c                   28.3488(12)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      72.478
_cell_measurement_theta_min      3.119
_cell_volume                     3723.5(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223.15
_diffrn_measured_fraction_theta_full 0.9833
_diffrn_measured_fraction_theta_max 0.9829
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.9833
_diffrn_reflns_Laue_measured_fraction_max 0.9829
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            157009
_diffrn_reflns_point_group_measured_fraction_full 0.9411
_diffrn_reflns_point_group_measured_fraction_max 0.9401
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         1.56
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0907 after correction.
The Ratio of minimum to maximum transmission is 0.7277.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             1477.994
_exptl_crystal_size_max          0.527
_exptl_crystal_size_mid          0.415
_exptl_crystal_size_min          0.248
_refine_diff_density_max         0.5476
_refine_diff_density_min         -0.3516
_refine_diff_density_rms         0.0512
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.252(19)
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             28.3310
_refine_ls_goodness_of_fit_ref   1.0498
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    264
_refine_ls_number_parameters     1921
_refine_ls_number_reflns         25617
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.0489
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0847P)²+3.1070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1751
_reflns_Friedel_coverage         0.897
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              34
_reflns_limit_l_min              -34
_reflns_number_gt                25265
_reflns_number_total             25617
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cp03565d3.cif
_cod_data_source_block           cu_yt4_142_EtOH_2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7247498--7247501.cif.'
_cod_original_sg_symbol_Hall     ' P 1'
_cod_database_code               7247501
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H,H) groups
2. Restrained distances
 Si30-H343 = Si30-H344 = Si26-H317 = Si26-H318 = Si21-H229 = Si21-H230 = Si17-
 H256 = Si17-H255 = Si12-H168 = Si12-H167 = Si89-H141 = Si89-H142 = Si38-H80 =
 Si38-H79 = Si1-H53 = Si1-H54
 1.49 with sigma of 0.02
 H53-H54
 2.4 with sigma of 0.04
 H142-H141
 2.4 with sigma of 0.04
 H318-H317
 2.4 with sigma of 0.04
 H343-H344
 2.4 with sigma of 0.04
 H80-H79
 2.4 with sigma of 0.04
 H230-H229
 2.4 with sigma of 0.04
 H256-H255
 2.4 with sigma of 0.04
 H167-H168
 2.4 with sigma of 0.04
 C213-H229
 2.75 with sigma of 0.04
 H229-C215
 2.75 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C15 \\sim C14: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C184(H249,H250), C207(H236,H235), C96(H148,H147), C295(H338,H337), C31(H73,
 H74), C8(H60,H59), C272(H324,H323), C119(H162,H161)
4.b Aromatic/amide H refined with riding coordinates:
 C188(H247), C270(H322), C227(H264), C44(H84), C110(H155), C217(H257),
 C268(H320), C22(H67), C136(H173), C105(H154), C122(H164), C315(H352), C27(H71),
  C269(H321), C48(H85), C187(H248), C267(H319), C276(H326), C278(H327),
 C35(H77), C99(H149), C43(H83), C11(H61), C116(H160), C17(H66), C292(H336),
 C113(H158), C34(H76), C180(H253), C121(H163), C28(H72), C112(H157), C4(H56),
 C275(H325), C23(H68), C226(H263), C14(H63), C15(H64), C36(H78), C12(H62),
 C132(H172), C42(H82), C123(H165), C198(H242), C287(H332), C100(H150),
 C115(H159), C190(H246), C104(H153), C111(H156), C281(H330), C33(H75),
 C286(H331), C91(H143), C3(H55), C193(H243), C102(H151), C200(H240), C305(H345),
  C291(H335), C182(H251), C307(H347), C306(H346), C225(H262), C179(H254),
 C103(H152), C289(H334), C297(H339), C131(H171), C203(H238), C308(H348),
 C204(H237), C212(H231), C199(H241), C218(H258), C6(H58), C181(H252), C5(H57),
 C124(H166), C94(H146), C41(H81), C16(H65), C279(H328), C300(H342), C129(H169),
 C92(H144), C288(H333), C312(H349), C211(H232), C314(H351), C224(H261),
 C220(H260), C137(H174), C298(H340), C313(H350), C299(H341), C219(H259),
 C280(H329), C201(H239), C25(H70), C209(H234), C130(H170), C24(H69), C191(H245),
  C93(H145), C50(H87), C139(H176), C49(H86), C192(H244), C51(H88), C138(H175),
 C210(H233)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Si21 Si 0.09894(10) 0.65943(9) 0.51129(4) 0.0541(3) Uani 1.000000 D .
H230 H 0.144(4) 0.722(3) 0.4688(11) 0.0650(3) Uiso 1.000000 DR .
H229 H -0.014(2) 0.575(3) 0.4976(13) 0.0650(3) Uiso 1.000000 DR .
Si26 Si 0.39185(10) 1.60193(9) 0.84317(4) 0.0555(3) Uani 1.000000 D .
H317 H 0.445(4) 1.708(3) 0.8718(13) 0.0666(3) Uiso 1.000000 DR .
H318 H 0.325(4) 1.645(4) 0.8040(11) 0.0666(3) Uiso 1.000000 DR .
Si89 Si 0.88514(10) 0.37272(9) 0.25861(4) 0.0539(3) Uani 1.000000 D .
H142 H 0.836(3) 0.304(3) 0.2169(11) 0.0647(3) Uiso 1.000000 DR .
H141 H 1.000(2) 0.451(3) 0.2469(15) 0.0647(3) Uiso 1.000000 DR .
Si17 Si 0.52063(11) 0.38466(9) 0.58788(4) 0.0603(3) Uani 1.000000 D .
H256 H 0.481(4) 0.278(3) 0.6165(14) 0.0724(4) Uiso 1.000000 DR .
H255 H 0.590(4) 0.360(4) 0.5476(12) 0.0724(4) Uiso 1.000000 DR .
Si1 Si 0.12061(10) -0.35731(9) 0.00897(4) 0.0558(3) Uani 1.000000 D .
H54 H 0.154(4) -0.294(3) -0.0348(10) 0.0669(3) Uiso 1.000000 DR .
H53 H 0.015(3) -0.451(3) -0.0019(15) 0.0669(3) Uiso 1.000000 DR .
Si38 Si 0.55592(11) -0.59852(10) 0.09859(5) 0.0629(3) Uani 1.000000 D .
H80 H 0.505(4) -0.717(2) 0.1160(16) 0.0754(4) Uiso 1.000000 DR .
H79 H 0.634(4) -0.619(4) 0.0593(13) 0.0754(4) Uiso 1.000000 DR .
Si30 Si 0.80506(10) 1.33966(10) 0.75864(4) 0.0611(3) Uani 1.000000 D .
Si12 Si 0.48420(11) 0.62911(10) 0.35650(5) 0.0676(3) Uani 1.000000 D .
H168 H 0.529(4) 0.734(3) 0.3875(14) 0.0811(4) Uiso 1.000000 DR .
H167 H 0.409(4) 0.667(4) 0.3184(13) 0.0811(4) Uiso 1.000000 DR .
O273 O 0.4835(2) 1.3349(2) 0.91476(10) 0.0495(6) Uani 1.000000 . .
O97 O 0.7014(3) 0.0644(2) 0.34999(11) 0.0603(8) Uani 1.000000 . .
O206 O 0.2964(3) 0.9390(2) 0.61956(12) 0.0665(8) Uani 1.000000 . .
O9 O 0.3101(3) -0.0524(2) 0.10872(11) 0.0622(7) Uani 1.000000 . .
O294 O 0.6354(3) 1.0560(2) 0.86611(12) 0.0664(8) Uani 1.000000 . .
O30 O 0.4815(3) -0.3151(2) 0.16772(10) 0.0597(7) Uani 1.000000 . .
O185 O 0.4372(3) 0.6518(2) 0.66216(10) 0.0578(7) Uani 1.000000 . .
O118 O 0.5638(3) 0.3259(2) 0.41761(12) 0.0637(8) Uani 1.000000 . .
C271 C 0.3213(4) 1.4368(3) 0.91691(15) 0.0510(9) Uani 1.000000 . .
C283 C 0.5896(3) 1.1947(3) 0.94275(13) 0.0454(8) Uani 1.000000 . .
C284 C 0.4967(3) 1.1009(3) 0.92121(14) 0.0470(8) Uani 1.000000 . .
C135 C 0.8070(4) 0.5335(3) 0.32016(14) 0.0536(9) Uani 1.000000 . .
C134 C 0.7706(4) 0.4440(3) 0.28647(14) 0.0507(9) Uani 1.000000 . .
C106 C 0.4474(3) 0.0589(3) 0.42616(14) 0.0490(9) Uani 1.000000 . .
C109 C 0.7537(3) 0.1285(3) 0.45881(14) 0.0504(9) Uani 1.000000 . .
C29 C 0.3889(4) -0.2862(3) 0.19031(14) 0.0554(10) Uani 1.000000 . .
C285 C 0.3810(3) 1.0702(3) 0.94000(15) 0.0537(9) Uani 1.000000 . .
C107 C 0.5628(3) 0.0921(3) 0.40832(13) 0.0439(8) Uani 1.000000 . .
C311 C 0.6329(4) 1.5657(3) 0.83364(14) 0.0500(9) Uani 1.000000 . .
C222 C 0.3991(4) 0.4607(3) 0.56676(14) 0.0545(10) Uani 1.000000 . .
C18 C 0.5870(3) -0.0453(3) 0.17926(14) 0.0518(9) Uani 1.000000 . .
C188 C 0.1547(4) 0.6135(4) 0.72301(16) 0.0605(10) Uani 1.000000 . .
H247 H 0.0910(4) 0.5543(4) 0.73027(16) 0.0726(12) Uiso 1.000000 R .
C195 C 0.3410(3) 0.7915(3) 0.69560(14) 0.0493(8) Uani 1.000000 . .
C20 C 0.3798(3) -0.1695(3) 0.19005(14) 0.0507(9) Uani 1.000000 . .
C98 C 0.5844(4) 0.0481(3) 0.36489(14) 0.0519(9) Uani 1.000000 . .
C316 C 0.7194(4) 1.5025(3) 0.81670(15) 0.0542(9) Uani 1.000000 . .
C310 C 0.5110(3) 1.5277(3) 0.82079(14) 0.0496(9) Uani 1.000000 . .
C270 C 0.2367(4) 1.3654(4) 0.94322(17) 0.0651(11) Uani 1.000000 . .
H322 H 0.2605(4) 1.3187(4) 0.96666(17) 0.0781(14) Uiso 1.000000 R .
C186 C 0.3412(4) 0.6749(3) 0.68594(14) 0.0507(9) Uani 1.000000 . .
C266 C 0.2848(3) 1.5030(3) 0.88081(14) 0.0508(9) Uani 1.000000 . .
C227 C 0.3787(4) 0.7261(3) 0.49452(15) 0.0580(10) Uani 1.000000 . .
H264 H 0.3221(4) 0.7636(3) 0.48092(15) 0.0696(12) Uiso 1.000000 R .
C101 C 0.3563(3) -0.0138(3) 0.39800(17) 0.0567(10) Uani 1.000000 . .
C133 C 0.6480(4) 0.4074(3) 0.27487(14) 0.0546(10) Uani 1.000000 . .
C228 C 0.3400(4) 0.6238(3) 0.52281(14) 0.0487(9) Uani 1.000000 . .
C277 C 0.7804(3) 1.2595(4) 0.98671(14) 0.0541(9) Uani 1.000000 . .
C205 C 0.4122(4) 0.9473(3) 0.63715(15) 0.0556(10) Uani 1.000000 . .
C21 C 0.2864(3) -0.1346(4) 0.21422(15) 0.0587(11) Uani 1.000000 . .
C39 C 0.4293(4) -0.5299(3) 0.07533(15) 0.0553(9) Uani 1.000000 . .
C189 C 0.1550(4) 0.7289(4) 0.73682(15) 0.0567(10) Uani 1.000000 . .
C274 C 0.5839(3) 1.3108(3) 0.93750(14) 0.0484(8) Uani 1.000000 . .
C108 C 0.6591(3) 0.1710(3) 0.43573(14) 0.0479(8) Uani 1.000000 . .
C293 C 0.5208(4) 1.0421(3) 0.88107(16) 0.0556(10) Uani 1.000000 . .
C215 C 0.2195(4) 0.5852(3) 0.53403(14) 0.0487(9) Uani 1.000000 D .
C216 C 0.1918(4) 0.4879(3) 0.56393(14) 0.0515(9) Uani 1.000000 . .
C290 C 0.2929(4) 0.9831(4) 0.9166(2) 0.0689(14) Uani 1.000000 . .
C44 C 0.3998(4) -0.2951(3) -0.01175(15) 0.0589(10) Uani 1.000000 . .
H84 H 0.3409(4) -0.2637(3) -0.02711(15) 0.0707(12) Uiso 1.000000 R .
C110 C 0.7593(4) 0.0076(3) 0.45855(16) 0.0569(10) Uani 1.000000 . .
H155 H 0.7010(4) -0.0452(3) 0.44175(16) 0.0683(12) Uiso 1.000000 R .
C221 C 0.2767(4) 0.4211(3) 0.57803(14) 0.0515(9) Uani 1.000000 . .
C217 C 0.0738(4) 0.4531(4) 0.58107(17) 0.0606(10) Uani 1.000000 . .
H257 H 0.0174(4) 0.4970(4) 0.57289(17) 0.0727(13) Uiso 1.000000 R .
C194 C 0.2479(4) 0.8194(4) 0.72247(14) 0.0527(9) Uani 1.000000 . .
C196 C 0.4350(4) 0.8863(3) 0.67674(14) 0.0509(9) Uani 1.000000 . .
C127 C 0.6015(4) 0.5594(4) 0.32921(15) 0.0583(10) Uani 1.000000 . .
C282 C 0.6899(3) 1.1682(3) 0.96849(15) 0.0522(9) Uani 1.000000 . .
C125 C 0.3784(4) 0.5239(4) 0.39231(15) 0.0605(11) Uani 1.000000 . .
C268 C 0.0819(4) 1.4306(5) 0.9005(2) 0.0748(13) Uani 1.000000 . .
H320 H 0.0016(4) 1.4294(5) 0.8949(2) 0.0897(16) Uiso 1.000000 R .
C183 C 0.6003(4) 0.5484(4) 0.66465(14) 0.0537(9) Uani 1.000000 . .
C46 C 0.2460(4) -0.4214(3) 0.03541(14) 0.0506(9) Uani 1.000000 . .
C47 C 0.2220(4) -0.5092(3) 0.06981(15) 0.0537(9) Uani 1.000000 . .
C32 C 0.6428(4) -0.4205(3) 0.17042(14) 0.0550(10) Uani 1.000000 . .
C19 C 0.4663(3) -0.0817(3) 0.16335(14) 0.0487(9) Uani 1.000000 . .
C45 C 0.3666(4) -0.3834(3) 0.02280(13) 0.0484(9) Uani 1.000000 . .
C197 C 0.5508(4) 0.9115(3) 0.69821(15) 0.0551(9) Uani 1.000000 . .
C22 C 0.2750(4) -0.0160(4) 0.21732(19) 0.0733(14) Uani 1.000000 . .
H67 H 0.3294(4) 0.0414(4) 0.20262(19) 0.0880(17) Uiso 1.000000 R .
C184 C 0.4717(4) 0.5442(3) 0.67594(13) 0.0510(9) Uani 1.000000 . .
H249 H 0.4614(4) 0.5326(3) 0.70952(13) 0.0612(11) Uiso 1.000000 R .
H250 H 0.4215(4) 0.4786(3) 0.65926(13) 0.0612(11) Uiso 1.000000 R .
C223 C 0.4298(4) 0.5628(3) 0.54017(13) 0.0499(9) Uani 1.000000 . .
C10 C 0.4308(4) -0.0345(3) 0.12217(16) 0.0561(10) Uani 1.000000 . .
C128 C 0.5632(4) 0.4626(3) 0.29800(14) 0.0532(9) Uani 1.000000 . .
C136 C 0.9297(4) 0.5668(4) 0.33611(18) 0.0655(11) Uani 1.000000 . .
H173 H 0.9845(4) 0.5263(4) 0.32435(18) 0.0786(13) Uiso 1.000000 R .
C7 C 0.1283(4) -0.1749(3) 0.08040(15) 0.0561(10) Uani 1.000000 . .
C105 C 0.4208(4) 0.0912(4) 0.47196(16) 0.0617(11) Uani 1.000000 . .
H154 H 0.4793(4) 0.1365(4) 0.49135(16) 0.0741(13) Uiso 1.000000 R .
C122 C 0.2083(5) 0.3716(5) 0.44130(19) 0.0776(14) Uani 1.000000 . .
H164 H 0.1517(5) 0.3191(5) 0.45723(19) 0.0931(17) Uiso 1.000000 R .
C315 C 0.8389(4) 1.5390(4) 0.83429(17) 0.0635(11) Uani 1.000000 . .
H352 H 0.8950(4) 1.4968(4) 0.82508(17) 0.0762(13) Uiso 1.000000 R .
C27 C 0.2124(4) -0.3371(5) 0.2344(2) 0.0770(14) Uani 1.000000 . .
H71 H 0.1554(4) -0.3940(5) 0.2480(2) 0.0924(17) Uiso 1.000000 R .
C117 C 0.6584(4) 0.2909(3) 0.43874(15) 0.0545(9) Uani 1.000000 . .
C269 C 0.1168(5) 1.3632(4) 0.9348(2) 0.0749(13) Uani 1.000000 . .
H321 H 0.0606(5) 1.3155(4) 0.9527(2) 0.0899(16) Uiso 1.000000 R .
C48 C 0.1021(4) -0.5451(4) 0.08700(17) 0.0655(11) Uani 1.000000 . .
H85 H 0.0433(4) -0.5064(4) 0.07631(17) 0.0786(14) Uiso 1.000000 R .
C2 C 0.0613(4) -0.2583(3) 0.04980(15) 0.0543(9) Uani 1.000000 . .
C207 C 0.2468(4) 0.8416(4) 0.59123(16) 0.0616(11) Uani 1.000000 . .
H236 H 0.2688(4) 0.7718(4) 0.60426(16) 0.0740(13) Uiso 1.000000 R .
H235 H 0.2771(4) 0.8523(4) 0.55969(16) 0.0740(13) Uiso 1.000000 R .
C309 C 0.4771(3) 1.4296(3) 0.79068(13) 0.0475(8) Uani 1.000000 . .
C96 C 0.7503(4) 0.1731(3) 0.32863(16) 0.0596(11) Uani 1.000000 . .
H148 H 0.7276(4) 0.2370(3) 0.34582(16) 0.0715(13) Uiso 1.000000 R .
H147 H 0.7194(4) 0.1736(3) 0.29639(16) 0.0715(13) Uiso 1.000000 R .
C187 C 0.2470(4) 0.5862(3) 0.69890(16) 0.0580(10) Uani 1.000000 . .
H248 H 0.2470(4) 0.5085(3) 0.69114(16) 0.0696(12) Uiso 1.000000 R .
C267 C 0.1640(4) 1.5004(4) 0.87410(16) 0.0645(11) Uani 1.000000 . .
H319 H 0.1388(4) 1.5474(4) 0.85108(16) 0.0774(13) Uiso 1.000000 R .
C303 C 0.6859(4) 1.4085(3) 0.78398(15) 0.0530(9) Uani 1.000000 . .
C276 C 0.7715(4) 1.3758(4) 0.97763(17) 0.0631(11) Uani 1.000000 . .
H326 H 0.8323(4) 1.4364(4) 0.98834(17) 0.0757(13) Uiso 1.000000 R .
C202 C 0.6394(4) 0.9956(4) 0.67691(18) 0.0624(11) Uani 1.000000 . .
C278 C 0.8759(4) 1.2316(4) 1.01374(17) 0.0667(12) Uani 1.000000 . .
H327 H 0.9348(4) 1.2919(4) 1.02612(17) 0.0800(14) Uiso 1.000000 R .
C120 C 0.4127(4) 0.4400(3) 0.42322(15) 0.0573(10) Uani 1.000000 . .
C296 C 0.8106(4) 1.1705(4) 0.83444(16) 0.0595(10) Uani 1.000000 . .
C35 C 0.8776(5) -0.4249(5) 0.1542(2) 0.0836(16) Uani 1.000000 . .
H77 H 0.9563(5) -0.4274(5) 0.1490(2) 0.1003(19) Uiso 1.000000 R .
C99 C 0.4954(4) -0.0198(4) 0.33743(16) 0.0638(11) Uani 1.000000 . .
H149 H 0.5126(4) -0.0460(4) 0.30791(16) 0.0766(13) Uiso 1.000000 R .
C43 C 0.5144(4) -0.2553(4) -0.02290(16) 0.0647(11) Uani 1.000000 . .
H83 H 0.5329(4) -0.1971(4) -0.04533(16) 0.0776(14) Uiso 1.000000 R .
C178 C 0.6309(4) 0.4799(4) 0.62864(15) 0.0576(10) Uani 1.000000 . .
C295 C 0.6765(4) 1.1532(4) 0.83734(16) 0.0585(10) Uani 1.000000 . .
H338 H 0.6556(4) 1.2229(4) 0.85059(16) 0.0702(12) Uiso 1.000000 R .
H337 H 0.6397(4) 1.1397(4) 0.80599(16) 0.0702(12) Uiso 1.000000 R .
C11 C 0.5089(5) 0.0417(4) 0.09561(18) 0.0705(13) Uani 1.000000 . .
H61 H 0.4816(5) 0.0710(4) 0.06782(18) 0.0846(15) Uiso 1.000000 R .
C116 C 0.7552(4) 0.3691(4) 0.4616(2) 0.0696(12) Uani 1.000000 . .
H160 H 0.7571(4) 0.4493(4) 0.4614(2) 0.0835(15) Uiso 1.000000 R .
C31 C 0.5177(4) -0.4198(3) 0.18372(16) 0.0601(11) Uani 1.000000 . .
H73 H 0.5123(4) -0.4247(3) 0.21774(16) 0.0721(13) Uiso 1.000000 R .
H74 H 0.4648(4) -0.4879(3) 0.16981(16) 0.0721(13) Uiso 1.000000 R .
C95 C 0.8826(4) 0.1900(3) 0.32898(14) 0.0540(9) Uani 1.000000 . .
C17 C 0.6309(4) -0.0828(4) 0.22210(17) 0.0682(12) Uani 1.000000 . .
H66 H 0.5807(4) -0.1362(4) 0.24026(17) 0.0819(15) Uiso 1.000000 R .
C301 C 0.8726(4) 1.2482(4) 0.80182(16) 0.0592(10) Uani 1.000000 . .
C292 C 0.4329(5) 0.9600(4) 0.85813(18) 0.0694(12) Uani 1.000000 . .
H336 H 0.4503(5) 0.9233(4) 0.83078(18) 0.0832(15) Uiso 1.000000 R .
C113 C 0.9389(4) 0.1617(5) 0.50801(19) 0.0750(13) Uani 1.000000 . .
H158 H 0.9999(4) 0.2121(5) 0.52442(19) 0.0900(16) Uiso 1.000000 R .
C34 C 0.8496(5) -0.3498(5) 0.1877(2) 0.0793(15) Uani 1.000000 . .
H76 H 0.9095(5) -0.2995(5) 0.2048(2) 0.0952(18) Uiso 1.000000 R .
C180 C 0.8378(4) 0.5538(5) 0.65083(19) 0.0802(15) Uani 1.000000 . .
H253 H 0.9175(4) 0.5547(5) 0.64617(19) 0.0962(18) Uiso 1.000000 R .
C121 C 0.3240(5) 0.3655(4) 0.44677(18) 0.0706(13) Uani 1.000000 . .
H163 H 0.3450(5) 0.3097(4) 0.46692(18) 0.0847(16) Uiso 1.000000 R .
C28 C 0.3027(4) -0.3709(4) 0.21164(19) 0.0707(13) Uani 1.000000 . .
H72 H 0.3073(4) -0.4497(4) 0.21025(19) 0.0849(15) Uiso 1.000000 R .
C8 C 0.2639(4) -0.1563(4) 0.08226(17) 0.0625(11) Uani 1.000000 . .
H60 H 0.2935(4) -0.1492(4) 0.05055(17) 0.0749(13) Uiso 1.000000 R .
H59 H 0.2887(4) -0.2228(4) 0.09707(17) 0.0749(13) Uiso 1.000000 R .
C114 C 0.8467(4) 0.2079(4) 0.48312(17) 0.0606(10) Uani 1.000000 . .
C112 C 0.9357(4) 0.0456(5) 0.50729(19) 0.0740(13) Uani 1.000000 . .
H157 H 0.9941(4) 0.0164(5) 0.52400(19) 0.0888(16) Uiso 1.000000 R .
C4 C -0.1177(4) -0.2039(4) 0.0769(2) 0.0718(13) Uani 1.000000 . .
H56 H -0.1998(4) -0.2132(4) 0.0751(2) 0.0862(15) Uiso 1.000000 R .
C275 C 0.6763(4) 1.4022(3) 0.95356(18) 0.0608(11) Uani 1.000000 . .
H325 H 0.6723(4) 1.4799(3) 0.94778(18) 0.0730(13) Uiso 1.000000 R .
C23 C 0.1853(5) 0.0154(5) 0.2416(2) 0.0924(19) Uani 1.000000 . .
H68 H 0.1786(5) 0.0936(5) 0.2427(2) 0.111(2) Uiso 1.000000 R .
C226 C 0.4933(4) 0.7688(4) 0.48722(18) 0.0693(12) Uani 1.000000 . .
H263 H 0.5149(4) 0.8371(4) 0.47004(18) 0.0832(15) Uiso 1.000000 R .
C90 C 0.9501(4) 0.2747(3) 0.30005(15) 0.0549(10) Uani 1.000000 . .
C14 C 0.7841(4) 0.0733(4) 0.1693(2) 0.0738(14) Uani 1.000000 . U
H63 H 0.8364(4) 0.1250(4) 0.1512(2) 0.0885(17) Uiso 1.000000 R .
C15 C 0.8227(4) 0.0360(5) 0.2112(2) 0.0862(16) Uani 1.000000 . U
H64 H 0.9005(4) 0.0632(5) 0.2221(2) 0.103(2) Uiso 1.000000 R .
C36 C 0.7894(4) -0.4951(5) 0.12888(19) 0.0743(13) Uani 1.000000 . .
H78 H 0.8093(4) -0.5452(5) 0.10622(19) 0.0891(16) Uiso 1.000000 R .
C12 C 0.6239(4) 0.0747(4) 0.1091(2) 0.0714(13) Uani 1.000000 . .
H62 H 0.6762(4) 0.1235(4) 0.0901(2) 0.0856(16) Uiso 1.000000 R .
C26 C 0.2029(4) -0.2194(5) 0.23787(16) 0.0685(13) Uani 1.000000 . .
C272 C 0.4480(4) 1.4398(3) 0.93068(15) 0.0531(9) Uani 1.000000 . .
H324 H 0.4585(4) 1.4467(3) 0.96474(15) 0.0637(11) Uiso 1.000000 R .
H323 H 0.4977(4) 1.5077(3) 0.91693(15) 0.0637(11) Uiso 1.000000 R .
C13 C 0.6658(4) 0.0346(3) 0.15276(18) 0.0602(11) Uani 1.000000 . .
C132 C 0.6020(4) 0.3165(3) 0.24118(16) 0.0626(11) Uani 1.000000 . .
H172 H 0.6551(4) 0.2830(3) 0.22445(16) 0.0751(14) Uiso 1.000000 R .
C42 C 0.6040(4) -0.3011(4) -0.00098(18) 0.0721(13) Uani 1.000000 . .
H82 H 0.6825(4) -0.2722(4) -0.00817(18) 0.0865(16) Uiso 1.000000 R .
C123 C 0.1730(4) 0.4532(5) 0.41290(19) 0.0773(14) Uani 1.000000 . .
H165 H 0.0938(4) 0.4591(5) 0.41009(19) 0.0927(17) Uiso 1.000000 R .
C198 C 0.5792(4) 0.8609(4) 0.74104(18) 0.0672(12) Uani 1.000000 . .
H242 H 0.5218(4) 0.8060(4) 0.75547(18) 0.0806(14) Uiso 1.000000 R .
C287 C 0.2422(5) 1.0848(5) 1.0009(2) 0.0935(19) Uani 1.000000 . .
H332 H 0.2247(5) 1.1174(5) 1.0292(2) 0.112(2) Uiso 1.000000 R .
C100 C 0.3840(4) -0.0491(4) 0.3525(2) 0.0710(13) Uani 1.000000 . .
H150 H 0.3247(4) -0.0929(4) 0.3330(2) 0.0853(15) Uiso 1.000000 R .
C304 C 0.5642(4) 1.3729(3) 0.77004(14) 0.0539(10) Uani 1.000000 . .
C115 C 0.8449(4) 0.3280(4) 0.4838(2) 0.0765(14) Uani 1.000000 . .
H159 H 0.9057(4) 0.3801(4) 0.4996(2) 0.0918(16) Uiso 1.000000 R .
C190 C 0.0653(4) 0.7562(5) 0.76522(18) 0.0738(13) Uani 1.000000 . .
H246 H 0.0048(4) 0.6969(5) 0.77517(18) 0.0885(16) Uiso 1.000000 R .
C104 C 0.3068(5) 0.0548(4) 0.4879(2) 0.0775(15) Uani 1.000000 . .
H153 H 0.2890(5) 0.0783(4) 0.5178(2) 0.0930(18) Uiso 1.000000 R .
C140 C 0.7236(4) 0.5953(4) 0.34003(15) 0.0584(10) Uani 1.000000 . .
C213 C 0.0433(4) 0.7507(4) 0.55594(16) 0.0584(10) Uani 1.000000 D .
C111 C 0.8465(4) -0.0326(4) 0.48194(18) 0.0698(12) Uani 1.000000 . .
H156 H 0.8475(4) -0.1123(4) 0.48128(18) 0.0837(15) Uiso 1.000000 R .
C52 C 0.3120(4) -0.5685(4) 0.08759(15) 0.0584(10) Uani 1.000000 . .
C281 C 0.7001(4) 1.0513(4) 0.97725(18) 0.0673(12) Uani 1.000000 . .
H330 H 0.6430(4) 0.9895(4) 0.96490(18) 0.0808(14) Uiso 1.000000 R .
C33 C 0.7320(5) -0.3496(4) 0.19580(18) 0.0732(14) Uani 1.000000 . .
H75 H 0.7133(5) -0.3002(4) 0.21900(18) 0.0879(16) Uiso 1.000000 R .
C286 C 0.3536(4) 1.1191(4) 0.98203(18) 0.0660(12) Uani 1.000000 . .
H331 H 0.4105(4) 1.1756(4) 0.99772(18) 0.0792(14) Uiso 1.000000 R .
C91 C 1.0729(4) 0.2909(4) 0.30290(17) 0.0650(11) Uani 1.000000 . .
H143 H 1.1176(4) 0.3477(4) 0.28431(17) 0.0780(14) Uiso 1.000000 R .
C3 C -0.0616(4) -0.2701(4) 0.04917(17) 0.0627(11) Uani 1.000000 . .
H55 H -0.1074(4) -0.3257(4) 0.02893(17) 0.0753(13) Uiso 1.000000 R .
C193 C 0.2462(5) 0.9362(4) 0.73639(18) 0.0719(13) Uani 1.000000 . .
H243 H 0.3055(5) 0.9972(4) 0.72679(18) 0.0863(15) Uiso 1.000000 R .
C102 C 0.2433(4) -0.0482(4) 0.4166(2) 0.0778(16) Uani 1.000000 . .
H151 H 0.1832(4) -0.0948(4) 0.3984(2) 0.0933(19) Uiso 1.000000 R .
C200 C 0.7781(5) 0.9730(5) 0.7401(3) 0.0906(19) Uani 1.000000 . .
H240 H 0.8536(5) 0.9925(5) 0.7543(3) 0.109(2) Uiso 1.000000 R .
C305 C 0.5244(4) 1.2801(4) 0.73666(16) 0.0627(11) Uani 1.000000 . .
H345 H 0.5792(4) 1.2427(4) 0.72301(16) 0.0752(13) Uiso 1.000000 R .
C37 C 0.6695(4) -0.4956(4) 0.13532(15) 0.0601(10) Uani 1.000000 . .
C208 C 0.1129(4) 0.8267(4) 0.58897(16) 0.0600(11) Uani 1.000000 . .
C291 C 0.3244(5) 0.9328(4) 0.8746(2) 0.0805(16) Uani 1.000000 . .
H335 H 0.2670(5) 0.8788(4) 0.8579(2) 0.0966(19) Uiso 1.000000 R .
C182 C 0.6849(4) 0.6180(4) 0.69185(17) 0.0656(11) Uani 1.000000 . .
H251 H 0.6625(4) 0.6644(4) 0.71535(17) 0.0787(14) Uiso 1.000000 R .
C307 C 0.3216(4) 1.2953(4) 0.74665(17) 0.0678(12) Uani 1.000000 . .
H347 H 0.2415(4) 1.2670(4) 0.73962(17) 0.0814(14) Uiso 1.000000 R .
C306 C 0.4073(5) 1.2458(4) 0.72451(18) 0.0703(13) Uani 1.000000 . .
H346 H 0.3836(5) 1.1886(4) 0.70118(18) 0.0844(15) Uiso 1.000000 R .
C225 C 0.5811(4) 0.7121(4) 0.5050(2) 0.0712(13) Uani 1.000000 . .
H262 H 0.6603(4) 0.7428(4) 0.4994(2) 0.0854(15) Uiso 1.000000 R .
C179 C 0.7515(4) 0.4831(5) 0.62258(17) 0.0731(14) Uani 1.000000 . .
H254 H 0.7742(4) 0.4368(5) 0.59913(17) 0.0877(17) Uiso 1.000000 R .
C103 C 0.2200(4) -0.0152(4) 0.4605(2) 0.0828(17) Uani 1.000000 . .
H152 H 0.1446(4) -0.0401(4) 0.4721(2) 0.099(2) Uiso 1.000000 R .
C289 C 0.1821(4) 0.9513(5) 0.9359(3) 0.0887(19) Uani 1.000000 . .
H334 H 0.1241(4) 0.8953(5) 0.9205(3) 0.106(2) Uiso 1.000000 R .
C297 C 0.8718(5) 1.1076(4) 0.86331(18) 0.0724(13) Uani 1.000000 . .
H339 H 0.8310(5) 1.0560(4) 0.88486(18) 0.0869(15) Uiso 1.000000 R .
C40 C 0.4575(4) -0.4352(3) 0.04406(15) 0.0546(9) Uani 1.000000 . .
C131 C 0.4857(5) 0.2775(4) 0.23275(19) 0.0783(15) Uani 1.000000 . .
H171 H 0.4598(5) 0.2169(4) 0.21103(19) 0.0940(18) Uiso 1.000000 R .
C203 C 0.6133(5) 1.0492(4) 0.6350(2) 0.0781(15) Uani 1.000000 . .
H238 H 0.6724(5) 1.1009(4) 0.6200(2) 0.0937(18) Uiso 1.000000 R .
C308 C 0.3553(4) 1.3840(4) 0.77811(15) 0.0579(10) Uani 1.000000 . .
H348 H 0.2973(4) 1.4165(4) 0.79211(15) 0.0695(12) Uiso 1.000000 R .
C204 C 0.5002(5) 1.0251(4) 0.61615(18) 0.0748(14) Uani 1.000000 . .
H237 H 0.4825(5) 1.0621(4) 0.58862(18) 0.0898(17) Uiso 1.000000 R .
C212 C -0.0806(4) 0.7383(4) 0.5570(2) 0.0732(14) Uani 1.000000 . .
H231 H -0.1278(4) 0.6866(4) 0.5357(2) 0.0878(16) Uiso 1.000000 R .
C199 C 0.6902(5) 0.8918(5) 0.7615(2) 0.0805(15) Uani 1.000000 . .
H241 H 0.7074(5) 0.8585(5) 0.7900(2) 0.0966(18) Uiso 1.000000 R .
C218 C 0.0426(4) 0.3579(4) 0.60887(19) 0.0740(14) Uani 1.000000 . .
H258 H -0.0334(4) 0.3390(4) 0.62045(19) 0.0888(16) Uiso 1.000000 R .
C6 C 0.0754(4) -0.1055(4) 0.10890(16) 0.0632(11) Uani 1.000000 . .
H58 H 0.1210(4) -0.0484(4) 0.12860(16) 0.0758(13) Uiso 1.000000 R .
C181 C 0.8064(5) 0.6217(5) 0.6853(2) 0.0826(15) Uani 1.000000 . .
H252 H 0.8640(5) 0.6699(5) 0.7042(2) 0.0992(18) Uiso 1.000000 R .
C5 C -0.0510(4) -0.1234(4) 0.10740(19) 0.0731(13) Uani 1.000000 . .
H57 H -0.0885(4) -0.0798(4) 0.12738(19) 0.0877(16) Uiso 1.000000 R .
C124 C 0.2598(4) 0.5274(5) 0.38820(18) 0.0740(13) Uani 1.000000 . .
H166 H 0.2365(4) 0.5819(5) 0.36799(18) 0.0887(16) Uiso 1.000000 R .
C94 C 0.9405(5) 0.1250(4) 0.35899(17) 0.0697(13) Uani 1.000000 . .
H146 H 0.8972(5) 0.0693(4) 0.37840(17) 0.0836(15) Uiso 1.000000 R .
C41 C 0.5776(4) -0.3880(4) 0.03090(16) 0.0625(11) Uani 1.000000 . .
H81 H 0.6390(4) -0.4182(4) 0.04481(16) 0.0750(13) Uiso 1.000000 R .
C16 C 0.7456(5) -0.0427(5) 0.2377(2) 0.0843(16) Uani 1.000000 . .
H65 H 0.7720(5) -0.0684(5) 0.2664(2) 0.1012(19) Uiso 1.000000 R .
C279 C 0.8835(4) 1.1176(5) 1.02210(19) 0.0779(15) Uani 1.000000 . .
H328 H 0.9475(4) 1.1003(5) 1.03957(19) 0.0935(18) Uiso 1.000000 R .
C300 C 0.9957(4) 1.2593(4) 0.79982(19) 0.0717(13) Uani 1.000000 . .
H342 H 1.0370(4) 1.3103(4) 0.77820(19) 0.0861(15) Uiso 1.000000 R .
C129 C 0.4384(4) 0.4174(4) 0.28743(17) 0.0659(12) Uani 1.000000 . .
H169 H 0.3822(4) 0.4509(4) 0.30222(17) 0.0790(14) Uiso 1.000000 R .
C92 C 1.1307(4) 0.2253(4) 0.33247(19) 0.0730(13) Uani 1.000000 . .
H144 H 1.2130(4) 0.2367(4) 0.33360(19) 0.0876(15) Uiso 1.000000 R .
C288 C 0.1569(5) 1.0001(5) 0.9768(3) 0.098(2) Uani 1.000000 . .
H333 H 0.0819(5) 0.9773(5) 0.9890(3) 0.118(3) Uiso 1.000000 R .
C312 C 0.6763(4) 1.6634(4) 0.86414(18) 0.0661(12) Uani 1.000000 . .
H349 H 0.6230(4) 1.7071(4) 0.87478(18) 0.0794(14) Uiso 1.000000 R .
C211 C -0.1348(5) 0.7996(5) 0.5882(2) 0.0900(17) Uani 1.000000 . .
H232 H -0.2168(5) 0.7909(5) 0.5877(2) 0.108(2) Uiso 1.000000 R .
C314 C 0.8737(5) 1.6314(5) 0.8635(2) 0.0787(14) Uani 1.000000 . .
H351 H 0.9526(5) 1.6524(5) 0.8738(2) 0.0944(17) Uiso 1.000000 R .
C224 C 0.5518(4) 0.6120(4) 0.53073(15) 0.0589(10) Uani 1.000000 . .
H261 H 0.6113(4) 0.5752(4) 0.54224(15) 0.0707(12) Uiso 1.000000 R .
C220 C 0.2384(4) 0.3178(4) 0.60554(17) 0.0679(12) Uani 1.000000 . .
H260 H 0.2920(4) 0.2705(4) 0.61352(17) 0.0815(15) Uiso 1.000000 R .
C137 C 0.9671(5) 0.6548(5) 0.3675(2) 0.0795(14) Uani 1.000000 . .
H174 H 1.0463(5) 0.6716(5) 0.3778(2) 0.0954(17) Uiso 1.000000 R .
C298 C 0.9956(5) 1.1202(5) 0.8608(2) 0.0852(16) Uani 1.000000 . .
H340 H 1.0364(5) 1.0771(5) 0.8804(2) 0.102(2) Uiso 1.000000 R .
C313 C 0.7919(4) 1.6958(4) 0.8784(2) 0.0730(13) Uani 1.000000 . .
H350 H 0.8165(4) 1.7609(4) 0.8981(2) 0.0876(16) Uiso 1.000000 R .
C299 C 1.0561(5) 1.1975(4) 0.8287(2) 0.0797(15) Uani 1.000000 . .
H341 H 1.1379(5) 1.2069(4) 0.8269(2) 0.0957(18) Uiso 1.000000 R .
C219 C 0.1259(5) 0.2884(4) 0.61996(19) 0.0747(14) Uani 1.000000 . .
H259 H 0.1032(5) 0.2209(4) 0.63755(19) 0.0896(16) Uiso 1.000000 R .
C119 C 0.5402(4) 0.4364(3) 0.43346(15) 0.0603(11) Uani 1.000000 . .
H162 H 0.5906(4) 0.5001(3) 0.41743(15) 0.0724(13) Uiso 1.000000 R .
H161 H 0.5579(4) 0.4462(3) 0.46711(15) 0.0724(13) Uiso 1.000000 R .
C280 C 0.7953(5) 1.0290(5) 1.0043(2) 0.0851(17) Uani 1.000000 . .
H329 H 0.7997(5) 0.9517(5) 1.0106(2) 0.102(2) Uiso 1.000000 R .
C201 C 0.7551(4) 1.0234(4) 0.6992(2) 0.0783(15) Uani 1.000000 . .
H239 H 0.8149(4) 1.0767(4) 0.6853(2) 0.0940(18) Uiso 1.000000 R .
C25 C 0.1118(4) -0.1813(5) 0.26272(19) 0.0813(16) Uani 1.000000 . .
H70 H 0.0565(4) -0.2367(5) 0.27796(19) 0.0975(19) Uiso 1.000000 R .
C209 C 0.0599(5) 0.8879(5) 0.62097(18) 0.0822(16) Uani 1.000000 . .
H234 H 0.1057(5) 0.9384(5) 0.64304(18) 0.0986(19) Uiso 1.000000 R .
C130 C 0.4020(4) 0.3278(5) 0.25656(19) 0.0769(15) Uani 1.000000 . .
H170 H 0.3214(4) 0.2989(5) 0.25095(19) 0.0923(17) Uiso 1.000000 R .
C24 C 0.1030(4) -0.0696(6) 0.2649(2) 0.096(2) Uani 1.000000 . .
H69 H 0.0429(4) -0.0476(6) 0.2817(2) 0.115(3) Uiso 1.000000 R .
C191 C 0.0679(5) 0.8714(5) 0.7781(2) 0.0860(17) Uani 1.000000 . .
H245 H 0.0086(5) 0.8895(5) 0.7966(2) 0.103(2) Uiso 1.000000 R .
C93 C 1.0641(5) 0.1431(5) 0.36006(19) 0.0768(14) Uani 1.000000 . .
H145 H 1.1020(5) 0.0982(5) 0.38005(19) 0.0922(17) Uiso 1.000000 R .
C50 C 0.1626(5) -0.6949(5) 0.1335(2) 0.0909(18) Uani 1.000000 . .
H87 H 0.1419(5) -0.7585(5) 0.1533(2) 0.109(2) Uiso 1.000000 R .
C139 C 0.7725(5) 0.6932(5) 0.3717(2) 0.0873(17) Uani 1.000000 . .
H176 H 0.7217(5) 0.7383(5) 0.3834(2) 0.105(2) Uiso 1.000000 R .
C49 C 0.0750(5) -0.6322(5) 0.1177(2) 0.0845(16) Uani 1.000000 . .
H86 H -0.0014(5) -0.6519(5) 0.1288(2) 0.1014(19) Uiso 1.000000 R .
C192 C 0.1584(5) 0.9600(5) 0.7637(2) 0.0891(17) Uani 1.000000 . .
H244 H 0.1594(5) 1.0370(5) 0.7728(2) 0.107(2) Uiso 1.000000 R .
C51 C 0.2759(5) -0.6627(4) 0.1198(2) 0.0827(16) Uani 1.000000 . .
H88 H 0.3323(5) -0.7030(4) 0.1317(2) 0.0992(19) Uiso 1.000000 R .
C138 C 0.8890(5) 0.7211(5) 0.3847(2) 0.0909(18) Uani 1.000000 . .
H175 H 0.9169(5) 0.7842(5) 0.4051(2) 0.109(2) Uiso 1.000000 R .
C210 C -0.0663(5) 0.8724(6) 0.6196(2) 0.096(2) Uani 1.000000 . .
H233 H -0.1022(5) 0.9139(6) 0.6409(2) 0.115(3) Uiso 1.000000 R .
H344 H 0.754(4) 1.262(3) 0.7185(12) 0.0734(4) Uiso 1.000000 DR .
H343 H 0.927(2) 1.407(4) 0.7491(16) 0.0734(4) Uiso 1.000000 DR .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.25537 0.32541 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 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
C213 Si21 C215 114.45(18) . . ?
C266 Si26 C310 112.31(16) . . ?
C90 Si89 C134 113.30(17) . . ?
C178 Si17 C222 112.05(18) . . ?
C2 Si1 C46 114.35(18) . . ?
C37 Si38 C39 113.49(19) . . ?
C301 Si30 C303 113.79(18) . . ?
C125 Si12 C127 112.90(18) . . ?
C272 O273 C274 115.1(3) . . ?
C96 O97 C98 117.7(3) . . ?
C207 O206 C205 117.7(3) . . ?
C8 O9 C10 115.9(3) . . ?
C295 O294 C293 117.0(3) . . ?
C31 O30 C29 115.6(3) . . ?
C184 O185 C186 113.8(3) . . ?
C119 O118 C117 116.3(3) . . ?
C266 C271 C270 119.3(4) . . ?
C272 C271 C270 116.7(4) . . ?
C272 C271 C266 123.9(4) . . ?
C274 C283 C284 120.8(3) . . ?
C282 C283 C284 121.4(3) . . ?
C282 C283 C274 117.8(3) . . ?
C285 C284 C283 121.9(4) . . ?
C293 C284 C283 119.6(3) . . ?
C293 C284 C285 118.6(4) . . ?
C136 C135 C134 121.0(4) . . ?
C140 C135 C134 121.2(4) . . ?
C140 C135 C136 117.8(4) . . ?
C135 C134 Si89 119.4(3) . . ?
C133 C134 Si89 121.6(3) . . ?
C133 C134 C135 119.1(4) . . ?
C101 C106 C107 119.4(4) . . ?
C105 C106 C107 122.0(4) . . ?
C105 C106 C101 118.6(4) . . ?
C110 C109 C108 122.2(4) . . ?
C114 C109 C108 120.1(3) . . ?
C114 C109 C110 117.8(4) . . ?
C20 C29 O30 117.2(3) . . ?
C28 C29 O30 122.0(4) . . ?
C28 C29 C20 120.7(4) . . ?
C290 C285 C284 119.7(4) . . ?
C286 C285 C284 121.6(4) . . ?
C286 C285 C290 118.7(4) . . ?
C98 C107 C106 118.4(4) . . ?
C108 C107 C106 121.2(3) . . ?
C108 C107 C98 120.4(3) . . ?
C310 C311 C316 120.1(4) . . ?
C312 C311 C316 116.7(4) . . ?
C312 C311 C310 123.2(4) . . ?
C221 C222 Si17 123.0(3) . . ?
C223 C222 Si17 118.5(3) . . ?
C223 C222 C221 118.5(4) . . ?
C17 C18 C19 122.5(4) . . ?
C13 C18 C19 120.0(4) . . ?
C13 C18 C17 117.4(4) . . ?
C187 C188 C189 121.0(4) . . ?
C194 C195 C186 118.8(4) . . ?
C196 C195 C186 120.3(3) . . ?
C196 C195 C194 120.8(3) . . ?
C21 C20 C29 119.3(3) . . ?
C19 C20 C29 120.1(3) . . ?
C19 C20 C21 120.6(4) . . ?
C107 C98 O97 119.3(4) . . ?
C99 C98 O97 118.8(4) . . ?
C99 C98 C107 121.7(4) . . ?
C315 C316 C311 117.3(4) . . ?
C303 C316 C311 120.8(4) . . ?
C303 C316 C315 121.9(4) . . ?
C311 C310 Si26 122.8(3) . . ?
C309 C310 Si26 118.5(3) . . ?
C309 C310 C311 118.7(3) . . ?
C269 C270 C271 120.6(5) . . ?
C195 C186 O185 116.7(3) . . ?
C187 C186 O185 122.4(3) . . ?
C187 C186 C195 120.9(4) . . ?
C271 C266 Si26 122.7(3) . . ?
C267 C266 Si26 118.8(3) . . ?
C267 C266 C271 118.4(4) . . ?
C226 C227 C228 122.2(4) . . ?
C100 C101 C106 118.6(4) . . ?
C102 C101 C106 118.7(5) . . ?
C102 C101 C100 122.8(5) . . ?
C128 C133 C134 119.6(4) . . ?
C132 C133 C134 123.3(4) . . ?
C132 C133 C128 117.1(4) . . ?
C215 C228 C227 121.9(4) . . ?
C223 C228 C227 117.2(4) . . ?
C223 C228 C215 120.9(3) . . ?
C276 C277 C282 118.5(4) . . ?
C278 C277 C282 119.5(4) . . ?
C278 C277 C276 122.0(4) . . ?
C196 C205 O206 120.5(4) . . ?
C204 C205 O206 117.6(4) . . ?
C204 C205 C196 121.6(4) . . ?
C22 C21 C20 122.3(4) . . ?
C26 C21 C20 119.9(4) . . ?
C26 C21 C22 117.8(4) . . ?
C52 C39 Si38 123.3(3) . . ?
C40 C39 Si38 117.4(3) . . ?
C40 C39 C52 119.3(4) . . ?
C194 C189 C188 118.9(4) . . ?
C190 C189 C188 121.3(4) . . ?
C190 C189 C194 119.8(4) . . ?
C283 C274 O273 117.1(3) . . ?
C275 C274 O273 120.7(3) . . ?
C275 C274 C283 122.1(4) . . ?
C107 C108 C109 121.9(3) . . ?
C117 C108 C109 118.7(4) . . ?
C117 C108 C107 119.4(3) . . ?
C284 C293 O294 120.2(4) . . ?
C292 C293 O294 118.6(4) . . ?
C292 C293 C284 120.8(4) . . ?
C228 C215 Si21 122.6(3) . . ?
C216 C215 Si21 119.9(3) . . ?
C216 C215 C228 117.5(3) . . ?
C221 C216 C215 122.2(4) . . ?
C217 C216 C215 120.1(4) . . ?
C217 C216 C221 117.7(4) . . ?
C291 C290 C285 117.4(4) . . ?
C289 C290 C285 119.2(6) . . ?
C289 C290 C291 123.4(5) . . ?
C43 C44 C45 122.2(4) . . ?
C111 C110 C109 121.9(4) . . ?
C216 C221 C222 119.8(3) . . ?
C220 C221 C222 121.8(4) . . ?
C220 C221 C216 118.4(4) . . ?
C218 C217 C216 121.9(4) . . ?
C189 C194 C195 119.9(4) . . ?
C193 C194 C195 121.9(4) . . ?
C193 C194 C189 118.2(4) . . ?
C205 C196 C195 120.6(4) . . ?
C197 C196 C195 120.5(3) . . ?
C197 C196 C205 118.8(4) . . ?
C128 C127 Si12 117.9(3) . . ?
C140 C127 Si12 123.3(3) . . ?
C140 C127 C128 118.7(4) . . ?
C277 C282 C283 120.3(4) . . ?
C281 C282 C283 121.4(4) . . ?
C281 C282 C277 118.2(4) . . ?
C120 C125 Si12 124.2(3) . . ?
C124 C125 Si12 118.0(3) . . ?
C124 C125 C120 117.8(4) . . ?
C267 C268 C269 120.2(5) . . ?
C178 C183 C184 121.4(4) . . ?
C182 C183 C184 117.9(4) . . ?
C182 C183 C178 120.7(4) . . ?
C47 C46 Si1 119.7(3) . . ?
C45 C46 Si1 122.9(3) . . ?
C45 C46 C47 117.4(4) . . ?
C48 C47 C46 120.1(4) . . ?
C52 C47 C46 121.7(4) . . ?
C52 C47 C48 118.2(4) . . ?
C33 C32 C31 117.4(4) . . ?
C37 C32 C31 122.4(4) . . ?
C37 C32 C33 120.1(4) . . ?
C20 C19 C18 121.7(4) . . ?
C10 C19 C18 117.9(3) . . ?
C10 C19 C20 120.4(3) . . ?
C46 C45 C44 121.6(4) . . ?
C40 C45 C44 118.0(4) . . ?
C40 C45 C46 120.3(4) . . ?
C202 C197 C196 118.5(4) . . ?
C198 C197 C196 122.6(4) . . ?
C198 C197 C202 118.8(4) . . ?
C23 C22 C21 121.1(5) . . ?
C183 C184 O185 110.2(3) . . ?
C228 C223 C222 120.7(4) . . ?
C224 C223 C222 121.2(4) . . ?
C224 C223 C228 118.1(3) . . ?
C19 C10 O9 120.3(4) . . ?
C11 C10 O9 117.3(4) . . ?
C11 C10 C19 122.0(4) . . ?
C127 C128 C133 120.8(4) . . ?
C129 C128 C133 117.8(4) . . ?
C129 C128 C127 121.4(4) . . ?
C137 C136 C135 122.0(5) . . ?
C8 C7 C2 120.3(4) . . ?
C6 C7 C2 121.4(4) . . ?
C6 C7 C8 118.3(4) . . ?
C104 C105 C106 119.6(5) . . ?
C123 C122 C121 121.3(5) . . ?
C314 C315 C316 122.9(4) . . ?
C26 C27 C28 122.1(4) . . ?
C108 C117 O118 116.2(4) . . ?
C116 C117 O118 123.8(3) . . ?
C116 C117 C108 120.0(4) . . ?
C268 C269 C270 119.8(5) . . ?
C49 C48 C47 121.6(5) . . ?
C7 C2 Si1 126.0(3) . . ?
C3 C2 Si1 116.3(3) . . ?
C3 C2 C7 117.7(4) . . ?
C208 C207 O206 109.7(3) . . ?
C304 C309 C310 121.4(4) . . ?
C308 C309 C310 121.4(4) . . ?
C308 C309 C304 117.2(4) . . ?
C95 C96 O97 109.7(3) . . ?
C186 C187 C188 120.2(4) . . ?
C268 C267 C266 121.6(4) . . ?
C316 C303 Si30 118.7(3) . . ?
C304 C303 Si30 122.5(3) . . ?
C304 C303 C316 118.8(4) . . ?
C275 C276 C277 121.7(4) . . ?
C203 C202 C197 120.2(4) . . ?
C201 C202 C197 118.5(5) . . ?
C201 C202 C203 121.3(5) . . ?
C279 C278 C277 121.3(4) . . ?
C121 C120 C125 117.9(4) . . ?
C119 C120 C125 121.8(4) . . ?
C119 C120 C121 120.1(4) . . ?
C301 C296 C295 121.0(4) . . ?
C297 C296 C295 119.6(4) . . ?
C297 C296 C301 119.4(4) . . ?
C36 C35 C34 119.3(5) . . ?
C100 C99 C98 121.2(4) . . ?
C42 C43 C44 120.2(4) . . ?
C183 C178 Si17 123.9(3) . . ?
C179 C178 Si17 118.3(3) . . ?
C179 C178 C183 117.8(4) . . ?
C296 C295 O294 109.0(3) . . ?
C12 C11 C10 121.2(5) . . ?
C115 C116 C117 120.8(4) . . ?
C32 C31 O30 111.1(3) . . ?
C90 C95 C96 120.7(4) . . ?
C94 C95 C96 120.1(4) . . ?
C94 C95 C90 119.1(4) . . ?
C16 C17 C18 121.6(5) . . ?
C296 C301 Si30 125.9(3) . . ?
C300 C301 Si30 115.3(4) . . ?
C300 C301 C296 118.8(4) . . ?
C291 C292 C293 121.1(5) . . ?
C112 C113 C114 119.7(5) . . ?
C33 C34 C35 119.5(5) . . ?
C181 C180 C179 120.2(5) . . ?
C120 C121 C122 122.2(5) . . ?
C27 C28 C29 119.7(5) . . ?
C7 C8 O9 108.4(3) . . ?
C113 C114 C109 118.8(4) . . ?
C115 C114 C109 119.4(4) . . ?
C115 C114 C113 121.7(4) . . ?
C111 C112 C113 121.7(5) . . ?
C5 C4 C3 118.8(4) . . ?
C276 C275 C274 119.4(4) . . ?
C24 C23 C22 120.6(6) . . ?
C225 C226 C227 120.9(4) . . ?
C95 C90 Si89 124.3(3) . . ?
C91 C90 Si89 116.8(3) . . ?
C91 C90 C95 118.9(4) . . ?
C13 C14 C15 120.8(5) . . ?
C16 C15 C14 119.7(5) . . ?
C37 C36 C35 122.8(5) . . ?
C13 C12 C11 120.0(4) . . ?
C27 C26 C21 118.1(4) . . ?
C25 C26 C21 118.6(5) . . ?
C25 C26 C27 123.3(4) . . ?
C271 C272 O273 110.6(3) . . ?
C14 C13 C18 119.9(5) . . ?
C12 C13 C18 118.8(4) . . ?
C12 C13 C14 121.3(4) . . ?
C131 C132 C133 122.7(5) . . ?
C41 C42 C43 120.3(4) . . ?
C124 C123 C122 117.7(5) . . ?
C199 C198 C197 120.6(5) . . ?
C288 C287 C286 119.0(6) . . ?
C99 C100 C101 120.5(4) . . ?
C303 C304 C309 119.8(4) . . ?
C305 C304 C309 118.4(4) . . ?
C305 C304 C303 121.8(4) . . ?
C114 C115 C116 120.8(4) . . ?
C191 C190 C189 119.8(5) . . ?
C103 C104 C105 121.2(5) . . ?
C127 C140 C135 120.2(4) . . ?
C139 C140 C135 116.6(4) . . ?
C139 C140 C127 123.2(4) . . ?
C208 C213 Si21 126.0(3) . . ?
C212 C213 Si21 116.1(4) . . ?
C212 C213 C208 117.9(4) . . ?
C112 C111 C110 120.0(4) . . ?
C47 C52 C39 119.9(4) . . ?
C51 C52 C39 122.9(4) . . ?
C51 C52 C47 117.1(4) . . ?
C280 C281 C282 119.9(4) . . ?
C34 C33 C32 121.2(5) . . ?
C287 C286 C285 121.0(5) . . ?
C92 C91 C90 122.0(4) . . ?
C4 C3 C2 123.0(4) . . ?
C192 C193 C194 120.7(5) . . ?
C103 C102 C101 121.6(5) . . ?
C201 C200 C199 120.8(5) . . ?
C306 C305 C304 120.9(4) . . ?
C32 C37 Si38 124.4(3) . . ?
C36 C37 Si38 118.6(4) . . ?
C36 C37 C32 117.0(4) . . ?
C213 C208 C207 121.1(4) . . ?
C209 C208 C207 118.7(4) . . ?
C209 C208 C213 120.2(4) . . ?
C292 C291 C290 122.3(5) . . ?
C181 C182 C183 121.3(5) . . ?
C308 C307 C306 120.0(5) . . ?
C307 C306 C305 121.0(4) . . ?
C224 C225 C226 120.7(4) . . ?
C180 C179 C178 121.3(5) . . ?
C102 C103 C104 120.3(4) . . ?
C288 C289 C290 121.2(5) . . ?
C298 C297 C296 120.8(5) . . ?
C45 C40 C39 120.9(4) . . ?
C41 C40 C39 122.4(4) . . ?
C41 C40 C45 116.7(4) . . ?
C130 C131 C132 120.5(5) . . ?
C204 C203 C202 119.5(4) . . ?
C307 C308 C309 122.2(4) . . ?
C203 C204 C205 121.1(5) . . ?
C211 C212 C213 122.7(5) . . ?
C200 C199 C198 120.6(6) . . ?
C219 C218 C217 119.5(4) . . ?
C5 C6 C7 118.3(4) . . ?
C182 C181 C180 118.8(5) . . ?
C6 C5 C4 120.7(4) . . ?
C123 C124 C125 123.1(5) . . ?
C93 C94 C95 119.9(4) . . ?
C40 C41 C42 122.4(4) . . ?
C15 C16 C17 120.5(6) . . ?
C280 C279 C278 119.1(4) . . ?
C299 C300 C301 121.6(5) . . ?
C130 C129 C128 121.4(5) . . ?
C93 C92 C91 118.4(5) . . ?
C289 C288 C287 120.9(5) . . ?
C313 C312 C311 123.1(4) . . ?
C210 C211 C212 118.4(5) . . ?
C313 C314 C315 120.2(5) . . ?
C225 C224 C223 120.8(4) . . ?
C219 C220 C221 121.1(4) . . ?
C138 C137 C136 121.0(5) . . ?
C299 C298 C297 119.4(5) . . ?
C314 C313 C312 119.8(4) . . ?
C298 C299 C300 119.9(5) . . ?
C220 C219 C218 121.1(4) . . ?
C120 C119 O118 109.7(3) . . ?
C279 C280 C281 122.1(5) . . ?
C200 C201 C202 120.6(5) . . ?
C24 C25 C26 122.4(5) . . ?
C210 C209 C208 118.9(5) . . ?
C129 C130 C131 120.4(5) . . ?
C25 C24 C23 119.6(5) . . ?
C192 C191 C190 120.3(5) . . ?
C92 C93 C94 121.7(5) . . ?
C51 C50 C49 120.5(5) . . ?
C138 C139 C140 122.6(5) . . ?
C50 C49 C48 120.2(5) . . ?
C191 C192 C193 121.2(5) . . ?
C50 C51 C52 122.2(5) . . ?
C139 C138 C137 119.8(5) . . ?
C209 C210 C211 121.9(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si21 C215 1.877(4) . ?
Si21 C213 1.859(5) . ?
Si26 C310 1.888(4) . ?
Si26 C266 1.874(4) . ?
Si89 C134 1.886(4) . ?
Si89 C90 1.882(5) . ?
Si17 C222 1.885(4) . ?
Si17 C178 1.871(5) . ?
Si1 C46 1.890(4) . ?
Si1 C2 1.868(4) . ?
Si38 C39 1.900(4) . ?
Si38 C37 1.871(5) . ?
Si30 C303 1.883(4) . ?
Si30 C301 1.877(5) . ?
Si12 C127 1.895(4) . ?
Si12 C125 1.874(5) . ?
O273 C274 1.384(5) . ?
O273 C272 1.439(4) . ?
O97 C98 1.403(5) . ?
O97 C96 1.425(5) . ?
O206 C205 1.394(5) . ?
O206 C207 1.399(5) . ?
O9 C10 1.403(5) . ?
O9 C8 1.420(5) . ?
O294 C293 1.379(5) . ?
O294 C295 1.410(5) . ?
O30 C29 1.360(5) . ?
O30 C31 1.437(5) . ?
O185 C186 1.384(5) . ?
O185 C184 1.442(4) . ?
O118 C117 1.360(5) . ?
O118 C119 1.441(4) . ?
C271 C270 1.388(6) . ?
C271 C266 1.389(6) . ?
C271 C272 1.492(6) . ?
C283 C284 1.480(5) . ?
C283 C274 1.376(5) . ?
C283 C282 1.432(5) . ?
C284 C285 1.430(5) . ?
C284 C293 1.389(6) . ?
C135 C134 1.400(6) . ?
C135 C136 1.445(6) . ?
C135 C140 1.438(6) . ?
C134 C133 1.418(6) . ?
C106 C107 1.419(5) . ?
C106 C101 1.426(6) . ?
C106 C105 1.410(6) . ?
C109 C108 1.426(5) . ?
C109 C110 1.422(5) . ?
C109 C114 1.422(6) . ?
C29 C20 1.384(6) . ?
C29 C28 1.406(6) . ?
C285 C290 1.426(6) . ?
C285 C286 1.391(7) . ?
C107 C98 1.380(6) . ?
C107 C108 1.484(5) . ?
C311 C316 1.446(6) . ?
C311 C310 1.420(6) . ?
C311 C312 1.423(6) . ?
C222 C221 1.439(6) . ?
C222 C223 1.402(5) . ?
C18 C19 1.427(6) . ?
C18 C17 1.406(7) . ?
C18 C13 1.402(6) . ?
C188 C189 1.397(6) . ?
C188 C187 1.372(6) . ?
C195 C186 1.384(5) . ?
C195 C194 1.424(5) . ?
C195 C196 1.497(5) . ?
C20 C21 1.419(6) . ?
C20 C19 1.503(5) . ?
C98 C99 1.377(6) . ?
C316 C315 1.429(6) . ?
C316 C303 1.415(6) . ?
C310 C309 1.404(6) . ?
C270 C269 1.389(7) . ?
C186 C187 1.400(6) . ?
C266 C267 1.393(6) . ?
C227 C228 1.443(5) . ?
C227 C226 1.337(6) . ?
C101 C100 1.416(7) . ?
C101 C102 1.404(6) . ?
C133 C128 1.445(6) . ?
C133 C132 1.430(6) . ?
C228 C215 1.417(6) . ?
C228 C223 1.444(6) . ?
C277 C282 1.414(6) . ?
C277 C276 1.403(6) . ?
C277 C278 1.412(6) . ?
C205 C196 1.377(6) . ?
C205 C204 1.370(6) . ?
C21 C22 1.415(7) . ?
C21 C26 1.421(6) . ?
C39 C52 1.393(6) . ?
C39 C40 1.412(6) . ?
C189 C194 1.415(6) . ?
C189 C190 1.415(6) . ?
C274 C275 1.407(5) . ?
C108 C117 1.400(5) . ?
C293 C292 1.387(6) . ?
C215 C216 1.410(5) . ?
C216 C221 1.417(6) . ?
C216 C217 1.439(6) . ?
C290 C291 1.415(8) . ?
C290 C289 1.386(7) . ?
C44 C45 1.429(6) . ?
C44 C43 1.356(6) . ?
C110 C111 1.349(6) . ?
C221 C220 1.438(5) . ?
C217 C218 1.359(6) . ?
C194 C193 1.419(6) . ?
C196 C197 1.423(6) . ?
C127 C128 1.418(6) . ?
C127 C140 1.408(6) . ?
C282 C281 1.412(6) . ?
C125 C120 1.421(6) . ?
C125 C124 1.376(6) . ?
C268 C269 1.355(8) . ?
C268 C267 1.364(7) . ?
C183 C184 1.518(5) . ?
C183 C178 1.389(6) . ?
C183 C182 1.352(6) . ?
C46 C47 1.410(6) . ?
C46 C45 1.429(6) . ?
C47 C48 1.460(6) . ?
C47 C52 1.437(6) . ?
C32 C31 1.503(6) . ?
C32 C33 1.363(6) . ?
C32 C37 1.403(6) . ?
C19 C10 1.378(6) . ?
C45 C40 1.429(6) . ?
C197 C202 1.418(6) . ?
C197 C198 1.410(7) . ?
C22 C23 1.369(7) . ?
C223 C224 1.441(6) . ?
C10 C11 1.376(6) . ?
C128 C129 1.448(6) . ?
C136 C137 1.346(7) . ?
C7 C2 1.392(6) . ?
C7 C8 1.533(6) . ?
C7 C6 1.379(6) . ?
C105 C104 1.388(6) . ?
C122 C121 1.353(7) . ?
C122 C123 1.363(8) . ?
C315 C314 1.342(7) . ?
C27 C28 1.363(7) . ?
C27 C26 1.400(7) . ?
C117 C116 1.424(6) . ?
C48 C49 1.336(7) . ?
C2 C3 1.394(6) . ?
C207 C208 1.516(6) . ?
C309 C304 1.445(5) . ?
C309 C308 1.429(6) . ?
C96 C95 1.497(6) . ?
C303 C304 1.422(6) . ?
C276 C275 1.361(6) . ?
C202 C203 1.397(7) . ?
C202 C201 1.432(7) . ?
C278 C279 1.370(7) . ?
C120 C121 1.392(6) . ?
C120 C119 1.497(6) . ?
C296 C295 1.523(6) . ?
C296 C301 1.406(6) . ?
C296 C297 1.370(6) . ?
C35 C34 1.377(8) . ?
C35 C36 1.351(7) . ?
C99 C100 1.345(7) . ?
C43 C42 1.385(7) . ?
C178 C179 1.399(6) . ?
C11 C12 1.346(7) . ?
C116 C115 1.361(7) . ?
C95 C90 1.412(6) . ?
C95 C94 1.384(6) . ?
C17 C16 1.368(7) . ?
C301 C300 1.401(6) . ?
C292 C291 1.327(8) . ?
C113 C114 1.449(7) . ?
C113 C112 1.345(7) . ?
C34 C33 1.382(7) . ?
C180 C179 1.385(8) . ?
C180 C181 1.357(8) . ?
C114 C115 1.402(6) . ?
C112 C111 1.403(7) . ?
C4 C3 1.363(7) . ?
C4 C5 1.370(7) . ?
C23 C24 1.410(8) . ?
C226 C225 1.397(7) . ?
C90 C91 1.389(6) . ?
C14 C15 1.360(9) . ?
C14 C13 1.410(6) . ?
C15 C16 1.384(8) . ?
C36 C37 1.398(7) . ?
C12 C13 1.427(7) . ?
C26 C25 1.425(7) . ?
C132 C131 1.338(7) . ?
C42 C41 1.355(7) . ?
C123 C124 1.394(7) . ?
C198 C199 1.366(7) . ?
C287 C286 1.391(7) . ?
C287 C288 1.402(9) . ?
C304 C305 1.426(6) . ?
C190 C191 1.383(8) . ?
C104 C103 1.374(8) . ?
C140 C139 1.455(7) . ?
C213 C208 1.399(6) . ?
C213 C212 1.407(6) . ?
C52 C51 1.436(6) . ?
C281 C280 1.386(7) . ?
C91 C92 1.380(7) . ?
C193 C192 1.365(7) . ?
C102 C103 1.350(9) . ?
C200 C199 1.397(8) . ?
C200 C201 1.344(9) . ?
C305 C306 1.360(7) . ?
C208 C209 1.382(7) . ?
C182 C181 1.411(7) . ?
C307 C306 1.403(7) . ?
C307 C308 1.348(6) . ?
C225 C224 1.368(6) . ?
C289 C288 1.354(10) . ?
C297 C298 1.409(7) . ?
C40 C41 1.444(6) . ?
C131 C130 1.412(8) . ?
C203 C204 1.366(8) . ?
C212 C211 1.376(8) . ?
C218 C219 1.404(7) . ?
C6 C5 1.429(7) . ?
C94 C93 1.396(7) . ?
C279 C280 1.375(8) . ?
C300 C299 1.358(7) . ?
C129 C130 1.350(7) . ?
C92 C93 1.368(7) . ?
C312 C313 1.356(7) . ?
C211 C210 1.343(9) . ?
C314 C313 1.391(7) . ?
C220 C219 1.350(7) . ?
C137 C138 1.397(8) . ?
C298 C299 1.385(8) . ?
C25 C24 1.325(9) . ?
C209 C210 1.429(8) . ?
C191 C192 1.385(8) . ?
C50 C49 1.422(8) . ?
C50 C51 1.355(8) . ?
C139 C138 1.355(8) . ?
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
Si21 C215 C228 C227 2.5(4) . . . . ?
Si21 C215 C228 C223 -178.6(3) . . . . ?
Si21 C215 C216 C221 173.2(3) . . . . ?
Si21 C215 C216 C217 -6.7(4) . . . . ?
Si21 C213 C208 C207 -0.1(4) . . . . ?
Si21 C213 C208 C209 -178.7(4) . . . . ?
Si21 C213 C212 C211 179.7(4) . . . . ?
Si26 C310 C311 C316 177.7(3) . . . . ?
Si26 C310 C311 C312 -0.5(4) . . . . ?
Si26 C310 C309 C304 176.3(3) . . . . ?
Si26 C310 C309 C308 -1.9(3) . . . . ?
Si26 C266 C271 C270 -179.9(3) . . . . ?
Si26 C266 C271 C272 2.0(4) . . . . ?
Si26 C266 C267 C268 -179.8(4) . . . . ?
Si89 C134 C135 C136 -4.0(4) . . . . ?
Si89 C134 C135 C140 176.0(3) . . . . ?
Si89 C134 C133 C128 178.4(3) . . . . ?
Si89 C134 C133 C132 -1.0(4) . . . . ?
Si89 C90 C95 C96 -0.5(4) . . . . ?
Si89 C90 C95 C94 -178.4(3) . . . . ?
Si89 C90 C91 C92 179.2(3) . . . . ?
Si17 C222 C221 C216 175.2(3) . . . . ?
Si17 C222 C221 C220 -1.6(4) . . . . ?
Si17 C222 C223 C228 179.5(3) . . . . ?
Si17 C222 C223 C224 -2.7(4) . . . . ?
Si17 C178 C183 C184 4.4(4) . . . . ?
Si17 C178 C183 C182 -177.9(3) . . . . ?
Si17 C178 C179 C180 178.5(4) . . . . ?
Si1 C46 C47 C48 -3.8(4) . . . . ?
Si1 C46 C47 C52 173.9(3) . . . . ?
Si1 C46 C45 C44 -1.3(4) . . . . ?
Si1 C46 C45 C40 180.0(3) . . . . ?
Si1 C2 C7 C8 0.9(4) . . . . ?
Si1 C2 C7 C6 179.5(4) . . . . ?
Si1 C2 C3 C4 -179.8(3) . . . . ?
Si38 C39 C52 C47 177.7(3) . . . . ?
Si38 C39 C52 C51 1.2(5) . . . . ?
Si38 C39 C40 C45 176.2(3) . . . . ?
Si38 C39 C40 C41 -2.1(4) . . . . ?
Si38 C37 C32 C31 3.0(4) . . . . ?
Si38 C37 C32 C33 179.1(3) . . . . ?
Si38 C37 C36 C35 -179.1(4) . . . . ?
Si30 C303 C316 C311 173.9(3) . . . . ?
Si30 C303 C316 C315 -6.0(4) . . . . ?
Si30 C303 C304 C309 -179.7(3) . . . . ?
Si30 C303 C304 C305 1.6(4) . . . . ?
Si30 C301 C296 C295 0.2(4) . . . . ?
Si30 C301 C296 C297 178.8(4) . . . . ?
Si30 C301 C300 C299 -179.3(4) . . . . ?
Si12 C127 C128 C133 178.2(3) . . . . ?
Si12 C127 C128 C129 -0.4(4) . . . . ?
Si12 C127 C140 C135 176.1(3) . . . . ?
Si12 C127 C140 C139 -2.9(5) . . . . ?
Si12 C125 C120 C121 -178.5(4) . . . . ?
Si12 C125 C120 C119 6.1(4) . . . . ?
Si12 C125 C124 C123 179.7(4) . . . . ?
O273 C274 C283 C284 5.1(4) . . . . ?
O273 C274 C283 C282 -176.6(3) . . . . ?
O273 C274 C275 C276 177.1(4) . . . . ?
O273 C272 C271 C270 76.1(4) . . . . ?
O273 C272 C271 C266 -105.8(3) . . . . ?
O97 C98 C107 C106 -169.9(3) . . . . ?
O97 C98 C107 C108 9.2(4) . . . . ?
O97 C98 C99 C100 172.5(4) . . . . ?
O97 C96 C95 C90 164.2(3) . . . . ?
O97 C96 C95 C94 -17.9(4) . . . . ?
O206 C205 C196 C195 13.0(4) . . . . ?
O206 C205 C196 C197 -169.7(3) . . . . ?
O206 C205 C204 C203 171.6(4) . . . . ?
O206 C207 C208 C213 167.3(3) . . . . ?
O206 C207 C208 C209 -14.0(4) . . . . ?
O9 C10 C19 C18 -169.9(3) . . . . ?
O9 C10 C19 C20 10.6(4) . . . . ?
O9 C10 C11 C12 172.1(4) . . . . ?
O9 C8 C7 C2 168.5(3) . . . . ?
O9 C8 C7 C6 -10.1(4) . . . . ?
O294 C293 C284 C283 11.3(4) . . . . ?
O294 C293 C284 C285 -170.0(3) . . . . ?
O294 C293 C292 C291 171.7(4) . . . . ?
O294 C295 C296 C301 169.1(3) . . . . ?
O294 C295 C296 C297 -9.5(4) . . . . ?
O30 C29 C20 C21 -178.4(3) . . . . ?
O30 C29 C20 C19 3.2(4) . . . . ?
O30 C29 C28 C27 179.2(5) . . . . ?
O30 C31 C32 C33 75.1(4) . . . . ?
O30 C31 C32 C37 -108.7(4) . . . . ?
O185 C186 C195 C194 -176.2(3) . . . . ?
O185 C186 C195 C196 5.6(4) . . . . ?
O185 C186 C187 C188 179.1(4) . . . . ?
O185 C184 C183 C178 -109.6(3) . . . . ?
O185 C184 C183 C182 72.7(4) . . . . ?
O118 C117 C108 C109 -177.6(3) . . . . ?
O118 C117 C108 C107 3.1(4) . . . . ?
O118 C117 C116 C115 177.3(5) . . . . ?
O118 C119 C120 C125 -117.8(3) . . . . ?
O118 C119 C120 C121 66.9(4) . . . . ?
C271 C270 C269 C268 0.4(5) . . . . ?
C271 C266 C267 C268 -3.2(5) . . . . ?
C283 C284 C285 C290 177.0(3) . . . . ?
C283 C284 C285 C286 -6.2(4) . . . . ?
C283 C284 C293 C292 -175.2(3) . . . . ?
C283 C274 C275 C276 -4.1(5) . . . . ?
C283 C282 C277 C276 -2.1(4) . . . . ?
C283 C282 C277 C278 177.2(4) . . . . ?
C283 C282 C281 C280 -176.8(5) . . . . ?
C284 C285 C290 C291 -1.5(4) . . . . ?
C284 C285 C290 C289 178.0(4) . . . . ?
C284 C285 C286 C287 -177.3(4) . . . . ?
C284 C293 C292 C291 -1.9(5) . . . . ?
C135 C134 C133 C128 -0.2(4) . . . . ?
C135 C134 C133 C132 -179.6(3) . . . . ?
C135 C136 C137 C138 -2.5(6) . . . . ?
C135 C140 C127 C128 -0.8(5) . . . . ?
C135 C140 C139 C138 -4.4(5) . . . . ?
C134 C133 C128 C127 5.3(4) . . . . ?
C134 C133 C128 C129 -176.0(4) . . . . ?
C134 C133 C132 C131 175.6(4) . . . . ?
C106 C107 C98 C99 4.6(4) . . . . ?
C106 C107 C108 C109 106.1(4) . . . . ?
C106 C107 C108 C117 -74.6(4) . . . . ?
C106 C101 C100 C99 3.5(4) . . . . ?
C106 C101 C102 C103 -0.8(4) . . . . ?
C106 C105 C104 C103 2.0(5) . . . . ?
C109 C108 C107 C98 -73.1(4) . . . . ?
C109 C108 C117 C116 4.5(5) . . . . ?
C109 C110 C111 C112 -0.4(5) . . . . ?
C109 C114 C113 C112 0.8(5) . . . . ?
C109 C114 C115 C116 0.2(5) . . . . ?
C29 C20 C21 C22 176.9(4) . . . . ?
C29 C20 C21 C26 -0.7(5) . . . . ?
C29 C20 C19 C18 -71.3(4) . . . . ?
C29 C20 C19 C10 108.1(4) . . . . ?
C29 C28 C27 C26 -0.8(6) . . . . ?
C285 C290 C291 C292 3.3(5) . . . . ?
C285 C290 C289 C288 -0.9(5) . . . . ?
C285 C286 C287 C288 -0.5(5) . . . . ?
C107 C98 C99 C100 -2.1(5) . . . . ?
C107 C108 C117 C116 -174.8(4) . . . . ?
C311 C316 C315 C314 -3.3(5) . . . . ?
C311 C316 C303 C304 -3.5(4) . . . . ?
C311 C310 C309 C304 -4.6(4) . . . . ?
C311 C310 C309 C308 177.2(3) . . . . ?
C311 C312 C313 C314 -0.7(6) . . . . ?
C222 C221 C216 C215 7.9(5) . . . . ?
C222 C221 C216 C217 -172.2(4) . . . . ?
C222 C221 C220 C219 173.1(5) . . . . ?
C222 C223 C228 C227 -178.2(4) . . . . ?
C222 C223 C228 C215 2.9(4) . . . . ?
C222 C223 C224 C225 -179.5(4) . . . . ?
C18 C19 C20 C21 110.2(4) . . . . ?
C18 C19 C10 C11 2.7(4) . . . . ?
C18 C17 C16 C15 -0.6(5) . . . . ?
C18 C13 C14 C15 -1.3(5) . . . . ?
C18 C13 C12 C11 4.3(4) . . . . ?
C188 C189 C194 C195 -1.9(5) . . . . ?
C188 C189 C194 C193 179.4(4) . . . . ?
C188 C189 C190 C191 -179.7(5) . . . . ?
C188 C187 C186 C195 -2.4(5) . . . . ?
C195 C194 C189 C190 177.3(4) . . . . ?
C195 C194 C193 C192 -177.4(5) . . . . ?
C195 C196 C205 C204 -172.6(4) . . . . ?
C195 C196 C197 C202 175.1(4) . . . . ?
C195 C196 C197 C198 -8.4(4) . . . . ?
C20 C21 C22 C23 -178.8(5) . . . . ?
C20 C21 C26 C27 -3.2(5) . . . . ?
C20 C21 C26 C25 178.6(4) . . . . ?
C20 C19 C10 C11 -176.8(4) . . . . ?
C98 C99 C100 C101 -2.1(5) . . . . ?
C316 C315 C314 C313 0.6(6) . . . . ?
C316 C303 C304 C309 -2.3(4) . . . . ?
C316 C303 C304 C305 179.0(4) . . . . ?
C310 C309 C304 C303 6.6(4) . . . . ?
C310 C309 C304 C305 -174.7(4) . . . . ?
C310 C309 C308 C307 175.1(4) . . . . ?
C270 C269 C268 C267 0.2(6) . . . . ?
C266 C267 C268 C269 1.3(5) . . . . ?
C227 C228 C215 C216 -176.8(4) . . . . ?
C227 C228 C223 C224 3.9(4) . . . . ?
C227 C226 C225 C224 -0.5(6) . . . . ?
C101 C102 C103 C104 0.8(5) . . . . ?
C133 C128 C127 C140 -4.7(4) . . . . ?
C133 C128 C129 C130 -0.8(4) . . . . ?
C133 C132 C131 C130 1.5(5) . . . . ?
C228 C215 C216 C221 -7.5(4) . . . . ?
C228 C215 C216 C217 172.7(4) . . . . ?
C228 C223 C224 C225 -1.6(5) . . . . ?
C277 C282 C281 C280 1.9(5) . . . . ?
C277 C276 C275 C274 0.3(5) . . . . ?
C277 C278 C279 C280 -1.0(6) . . . . ?
C205 C196 C197 C202 -2.2(4) . . . . ?
C205 C196 C197 C198 174.3(4) . . . . ?
C205 C204 C203 C202 -1.4(5) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C21 C26 C27 C28 4.1(5) . . . . ?
C21 C26 C25 C24 -0.7(5) . . . . ?
C39 C52 C47 C46 8.1(5) . . . . ?
C39 C52 C47 C48 -174.3(4) . . . . ?
C39 C52 C51 C50 176.1(5) . . . . ?
C39 C40 C45 C44 -174.4(4) . . . . ?
C39 C40 C45 C46 4.3(5) . . . . ?
C39 C40 C41 C42 176.5(4) . . . . ?
C189 C194 C193 C192 1.3(5) . . . . ?
C189 C190 C191 C192 -0.5(6) . . . . ?
C108 C117 C116 C115 -4.9(5) . . . . ?
C293 C292 C291 C290 -1.6(5) . . . . ?
C215 C216 C221 C220 -175.2(4) . . . . ?
C215 C216 C217 C218 178.2(4) . . . . ?
C216 C221 C220 C219 -3.7(5) . . . . ?
C216 C217 C218 C219 -2.4(5) . . . . ?
C290 C289 C288 C287 0.0(6) . . . . ?
C44 C45 C46 C47 179.9(4) . . . . ?
C44 C45 C40 C41 4.0(4) . . . . ?
C44 C43 C42 C41 1.6(5) . . . . ?
C110 C111 C112 C113 -1.8(6) . . . . ?
C221 C220 C219 C218 -0.4(6) . . . . ?
C217 C218 C219 C220 3.5(6) . . . . ?
C194 C193 C192 C191 -0.8(6) . . . . ?
C196 C197 C202 C203 -2.0(5) . . . . ?
C196 C197 C202 C201 178.3(4) . . . . ?
C196 C197 C198 C199 -176.9(4) . . . . ?
C127 C128 C129 C130 177.8(4) . . . . ?
C127 C140 C139 C138 174.7(6) . . . . ?
C282 C281 C280 C279 -1.9(6) . . . . ?
C125 C120 C121 C122 -0.5(5) . . . . ?
C125 C124 C123 C122 -1.9(6) . . . . ?
C183 C178 C179 C180 -1.3(5) . . . . ?
C183 C182 C181 C180 0.1(5) . . . . ?
C46 C47 C48 C49 176.4(5) . . . . ?
C46 C47 C52 C51 -175.3(4) . . . . ?
C46 C45 C40 C41 -177.3(4) . . . . ?
C47 C48 C49 C50 -1.9(6) . . . . ?
C47 C52 C51 C50 -0.4(5) . . . . ?
C32 C33 C34 C35 -1.6(5) . . . . ?
C32 C37 C36 C35 -1.2(5) . . . . ?
C19 C10 C11 C12 -0.7(5) . . . . ?
C45 C40 C41 C42 -1.9(5) . . . . ?
C197 C202 C203 C204 3.8(5) . . . . ?
C197 C202 C201 C200 -1.8(5) . . . . ?
C197 C198 C199 C200 -0.9(6) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C223 C224 C225 C226 -0.2(5) . . . . ?
C10 C11 C12 C13 -2.8(5) . . . . ?
C128 C129 C130 C131 -1.7(5) . . . . ?
C136 C137 C138 C139 3.4(7) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C7 C6 C5 C4 -2.9(5) . . . . ?
C105 C104 C103 C102 -1.4(6) . . . . ?
C122 C121 C120 C119 175.0(4) . . . . ?
C315 C314 C313 C312 1.4(6) . . . . ?
C27 C26 C25 C24 -178.7(5) . . . . ?
C117 C116 C115 C114 2.5(6) . . . . ?
C48 C49 C50 C51 3.9(7) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C207 C208 C213 C212 177.8(4) . . . . ?
C207 C208 C209 C210 -178.8(4) . . . . ?
C309 C304 C305 C306 -0.0(4) . . . . ?
C309 C308 C307 C306 -0.9(5) . . . . ?
C96 C95 C90 C91 177.4(4) . . . . ?
C96 C95 C94 C93 -178.4(4) . . . . ?
C303 C304 C305 C306 178.7(4) . . . . ?
C202 C201 C200 C199 0.6(6) . . . . ?
C278 C279 C280 C281 1.4(6) . . . . ?
C296 C301 C300 C299 -0.3(5) . . . . ?
C296 C297 C298 C299 0.2(6) . . . . ?
C43 C42 C41 C40 -1.0(6) . . . . ?
C178 C179 C180 C181 0.1(5) . . . . ?
C11 C12 C13 C14 -176.0(4) . . . . ?
C116 C115 C114 C113 -177.6(5) . . . . ?
C95 C90 C91 C92 1.2(5) . . . . ?
C95 C94 C93 C92 0.9(6) . . . . ?
C17 C16 C15 C14 -0.2(6) . . . . ?
C301 C300 C299 C298 0.7(6) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C90 C91 C92 C93 -0.8(5) . . . . ?
C132 C131 C130 C129 1.4(6) . . . . ?
C198 C199 C200 C201 0.8(6) . . . . ?
C304 C305 C306 C307 -4.1(5) . . . . ?
C190 C191 C192 C193 0.4(6) . . . . ?
C140 C139 C138 C137 0.2(7) . . . . ?
C213 C208 C209 C210 -0.1(5) . . . . ?
C213 C212 C211 C210 -1.4(5) . . . . ?
C52 C51 C50 C49 -2.8(7) . . . . ?
C91 C92 C93 C94 -0.2(6) . . . . ?
C305 C306 C307 C308 4.7(5) . . . . ?
C208 C209 C210 C211 0.4(6) . . . . ?
C297 C298 C299 C300 -0.6(6) . . . . ?
C212 C211 C210 C209 0.4(6) . . . . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Si21 H230 1 1.4900 0.0200 0.0249
Si21 H229 1 1.4900 0.0200 -0.0140
H230 H229 1 2.4000 0.0400 -0.0026
H229 C215 1 2.7500 0.0400 -0.0829
Si26 H317 1 1.4900 0.0200 0.0024
Si26 H318 1 1.4900 0.0200 0.0164
H318 H317 1 2.4000 0.0400 0.0479
Si89 H142 1 1.4900 0.0200 0.0335
Si89 H141 1 1.4900 0.0200 -0.0097
H142 H141 1 2.4000 0.0400 -0.0098
Si17 H256 1 1.4900 0.0200 0.0052
Si17 H255 1 1.4900 0.0200 0.0119
H256 H255 1 2.4000 0.0400 -0.0480
Si1 H54 1 1.4900 0.0200 0.0193
Si1 H53 1 1.4900 0.0200 0.0030
H53 H54 1 2.4000 0.0400 0.0048
Si38 H80 1 1.4900 0.0200 0.0078
Si38 H79 1 1.4900 0.0200 -0.0097
H80 H79 1 2.4000 0.0400 0.0364
Si30 H344 1 1.4900 0.0200 0.0122
Si30 H343 1 1.4900 0.0200 -0.0097
Si12 H168 1 1.4900 0.0200 -0.0020
Si12 H167 1 1.4900 0.0200 0.0017
H167 H168 1 2.4000 0.0400 0.0026
C213 H229 1 2.7500 0.0400 0.1615
H343 H344 1 2.4000 0.0400 -0.0678
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C14 0.1000
C15 0.1000
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C14 C15 0.0100
