#------------------------------------------------------------------------------
#$Date: 2020-09-25 00:42:22 +0300 (Fri, 25 Sep 2020) $
#$Revision: 256734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518082.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_4518082
loop_
_publ_author_name
'Ye, Xiaohan'
'Wang, Chenhuan'
'Zhang, Shuyao'
'Wei, Jingwen'
'Shan, Chuan'
'Wojtas, Lukasz'
'Xie, Yan'
'Shi, Xiaodong'
_publ_section_title
;
 Facilitating Ir-Catalyzed C--H Alkynylation with Electrochemistry: Anodic
 Oxidation-Induced Reductive Elimination
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              11693
_journal_page_last               11699
_journal_paper_doi               10.1021/acscatal.0c03207
_journal_year                    2020
_chemical_formula_moiety         'C30 H36 N4 O Si'
_chemical_formula_sum            'C30 H36 N4 O Si'
_chemical_formula_weight         496.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                101.8688(9)
_cell_angle_beta                 102.9380(10)
_cell_angle_gamma                99.0470(8)
_cell_formula_units_Z            6
_cell_length_a                   11.2966(3)
_cell_length_b                   17.3143(4)
_cell_length_c                   23.2024(5)
_cell_measurement_reflns_used    9331
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.72
_cell_measurement_theta_min      2.67
_cell_volume                     4228.98(18)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            78536
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.083
_diffrn_reflns_theta_min         2.018
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0993 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.8004.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         17834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0841P)²+1.1794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12546
_reflns_number_total             17834
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c03207_si_004.cif
_cod_data_source_block           155
_cod_database_code               4518082
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.848
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31), C34(H34), C68(H68), C71(H71), C74(H74), C108(H108),
 C111(H111), C114(H114)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C58(H58A,H58B), C98(H98A,H98B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C11(H11), C15(H15), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C41(H41), C42(H42), C43(H43), C51(H51), C55(H55), C60(H60),
  C61(H61), C62(H62), C63(H63), C64(H64), C81(H81), C82(H82), C83(H83),
 C91(H91), C95(H95), C100(H100), C101(H101), C102(H102), C103(H103), C104(H104)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C46(H46A,
 H46B,H46C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C86(H86A,H86B,
 H86C), C109(H10A,H10B,H10C), C110(H11A,H11B,H11C), C112(H11D,H11E,H11F),
 C113(H11G,H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,H11N,H11O)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.07917(16) 0.63441(11) 0.58049(9) 0.0238(4) Uani 1 1 d . . . . .
H1 H 0.045492 0.679018 0.595402 0.029 Uiso 1 1 calc R . . . .
C2 C 0.05759(16) 0.56444(12) 0.59994(9) 0.0249(4) Uani 1 1 d . . . . .
H2 H 0.009253 0.561474 0.628377 0.030 Uiso 1 1 calc R . . . .
C3 C 0.10574(16) 0.49819(11) 0.57843(8) 0.0221(3) Uani 1 1 d . . . . .
H3 H 0.090159 0.450347 0.591992 0.027 Uiso 1 1 calc R . . . .
C4 C 0.17674(15) 0.50272(11) 0.53696(8) 0.0202(3) Uani 1 1 d . . . . .
O5 O 0.22323(11) 0.43931(8) 0.51150(6) 0.0236(3) Uani 1 1 d . . . . .
C6 C 0.19756(17) 0.36602(11) 0.53069(10) 0.0263(4) Uani 1 1 d . . . . .
H6A H 0.230066 0.324150 0.507559 0.039 Uiso 1 1 calc GR . . . .
H6B H 0.107542 0.348002 0.523201 0.039 Uiso 1 1 calc GR . . . .
H6C H 0.237570 0.375955 0.574386 0.039 Uiso 1 1 calc GR . . . .
C7 C 0.20142(15) 0.57354(10) 0.51676(8) 0.0192(3) Uani 1 1 d . . . . .
C8 C 0.15079(15) 0.63941(10) 0.53875(8) 0.0202(3) Uani 1 1 d . . . . .
C9 C 0.28049(15) 0.57971(10) 0.47407(8) 0.0191(3) Uani 1 1 d . . . . .
N10 N 0.40023(13) 0.57407(9) 0.49363(7) 0.0205(3) Uani 1 1 d . . . . .
C11 C 0.47515(15) 0.58080(11) 0.45651(8) 0.0216(3) Uani 1 1 d . . . . .
H11 H 0.557531 0.574470 0.471571 0.026 Uiso 1 1 calc R . . . .
N12 N 0.44850(13) 0.59528(9) 0.40106(7) 0.0216(3) Uani 1 1 d . . . . .
C13 C 0.33038(15) 0.60110(10) 0.38327(8) 0.0190(3) Uani 1 1 d . . . . .
N14 N 0.27081(13) 0.61411(9) 0.32923(7) 0.0213(3) Uani 1 1 d . . . . .
C15 C 0.14941(16) 0.61087(11) 0.33115(9) 0.0229(4) Uani 1 1 d . . . . .
H15 H 0.087245 0.616931 0.298264 0.027 Uiso 1 1 calc R . . . .
N16 N 0.12600(13) 0.59881(9) 0.38166(7) 0.0223(3) Uani 1 1 d . . . . .
C17 C 0.24016(15) 0.59261(10) 0.41635(8) 0.0195(3) Uani 1 1 d . . . . .
C18 C 0.32563(17) 0.62384(11) 0.27911(8) 0.0235(4) Uani 1 1 d . . . . .
H18A H 0.258665 0.608333 0.240520 0.028 Uiso 1 1 calc R . . . .
H18B H 0.383071 0.586513 0.275415 0.028 Uiso 1 1 calc R . . . .
C19 C 0.39607(18) 0.70914(12) 0.28732(9) 0.0264(4) Uani 1 1 d . . . . .
C20 C 0.52152(19) 0.73245(13) 0.31792(10) 0.0330(4) Uani 1 1 d . . . . .
H20 H 0.562763 0.695385 0.335035 0.040 Uiso 1 1 calc R . . . .
C21 C 0.5872(2) 0.81009(15) 0.32362(13) 0.0467(6) Uani 1 1 d . . . . .
H21 H 0.673342 0.825624 0.343982 0.056 Uiso 1 1 calc R . . . .
C22 C 0.5267(3) 0.86434(15) 0.29961(15) 0.0558(8) Uani 1 1 d . . . . .
H22 H 0.571177 0.917410 0.303794 0.067 Uiso 1 1 calc R . . . .
C23 C 0.4018(3) 0.84170(16) 0.26957(15) 0.0582(8) Uani 1 1 d . . . . .
H23 H 0.360723 0.879196 0.252988 0.070 Uiso 1 1 calc R . . . .
C24 C 0.3356(2) 0.76403(14) 0.26342(12) 0.0403(5) Uani 1 1 d . . . . .
H24 H 0.249450 0.748744 0.242966 0.048 Uiso 1 1 calc R . . . .
C25 C 0.17174(15) 0.71268(11) 0.51924(9) 0.0223(4) Uani 1 1 d . . . . .
C26 C 0.18504(16) 0.77477(11) 0.50305(9) 0.0254(4) Uani 1 1 d . . . . .
Si27 Si 0.21643(4) 0.86419(3) 0.47306(2) 0.02313(12) Uani 1 1 d . . . . .
C28 C 0.39202(17) 0.89677(12) 0.49369(10) 0.0305(4) Uani 1 1 d . . . . .
H28 H 0.412943 0.945451 0.478040 0.037 Uiso 1 1 calc R . . . .
C29 C 0.44889(19) 0.92033(14) 0.56310(11) 0.0367(5) Uani 1 1 d . . . . .
H29A H 0.412160 0.963150 0.582102 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.538944 0.939819 0.572076 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.431868 0.873077 0.579415 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.44885(19) 0.82993(15) 0.46246(12) 0.0406(5) Uani 1 1 d . . . . .
H30A H 0.422182 0.779704 0.473668 0.061 Uiso 1 1 calc GR . . . .
H30B H 0.539743 0.846290 0.475792 0.061 Uiso 1 1 calc GR . . . .
H30C H 0.420785 0.821273 0.418036 0.061 Uiso 1 1 calc GR . . . .
C31 C 0.15093(19) 0.83147(13) 0.38749(10) 0.0316(4) Uani 1 1 d . . . . .
H31 H 0.195962 0.789873 0.371819 0.038 Uiso 1 1 calc R . . . .
C32 C 0.1740(2) 0.90019(15) 0.35637(11) 0.0405(5) Uani 1 1 d . . . . .
H32A H 0.127682 0.941139 0.368839 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.146084 0.878713 0.311939 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.263018 0.924685 0.368422 0.061 Uiso 1 1 calc GR . . . .
C33 C 0.0122(2) 0.79039(15) 0.36886(11) 0.0407(5) Uani 1 1 d . . . . .
H33A H 0.000907 0.743749 0.386421 0.061 Uiso 1 1 calc GR . . . .
H33B H -0.017320 0.772310 0.324238 0.061 Uiso 1 1 calc GR . . . .
H33C H -0.035446 0.828943 0.384068 0.061 Uiso 1 1 calc GR . . . .
C34 C 0.14215(18) 0.94641(12) 0.50804(10) 0.0307(4) Uani 1 1 d . . . . .
H34 H 0.056484 0.937320 0.480692 0.037 Uiso 1 1 calc R . . . .
C35 C 0.2097(2) 1.03101(13) 0.50894(12) 0.0387(5) Uani 1 1 d . . . . .
H35A H 0.291686 1.044796 0.538303 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.160841 1.070574 0.520943 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.219606 1.031663 0.468137 0.058 Uiso 1 1 calc GR . . . .
C36 C 0.1268(2) 0.94381(15) 0.57119(12) 0.0416(5) Uani 1 1 d . . . . .
H36A H 0.079201 0.890530 0.569398 0.062 Uiso 1 1 calc GR . . . .
H36B H 0.082523 0.985411 0.584857 0.062 Uiso 1 1 calc GR . . . .
H36C H 0.208914 0.953821 0.599977 0.062 Uiso 1 1 calc GR . . . .
C41 C 0.74962(16) 0.63540(11) 0.24974(9) 0.0249(4) Uani 1 1 d . . . . .
H41 H 0.718027 0.680654 0.265411 0.030 Uiso 1 1 calc R . . . .
C42 C 0.72831(16) 0.56575(12) 0.26947(9) 0.0258(4) Uani 1 1 d . . . . .
H42 H 0.682215 0.563409 0.298888 0.031 Uiso 1 1 calc R . . . .
C43 C 0.77385(16) 0.49879(11) 0.24662(8) 0.0228(4) Uani 1 1 d . . . . .
H43 H 0.757712 0.450874 0.260030 0.027 Uiso 1 1 calc R . . . .
C44 C 0.84270(15) 0.50223(11) 0.20429(8) 0.0202(3) Uani 1 1 d . . . . .
O45 O 0.88732(11) 0.43854(8) 0.17821(6) 0.0235(3) Uani 1 1 d . . . . .
C46 C 0.86091(17) 0.36524(11) 0.19735(10) 0.0271(4) Uani 1 1 d . . . . .
H46A H 0.895622 0.323744 0.175236 0.041 Uiso 1 1 calc GR . . . .
H46B H 0.770725 0.346513 0.188531 0.041 Uiso 1 1 calc GR . . . .
H46C H 0.898390 0.375528 0.241335 0.041 Uiso 1 1 calc GR . . . .
C47 C 0.86699(15) 0.57295(10) 0.18395(8) 0.0190(3) Uani 1 1 d . . . . .
C48 C 0.81793(15) 0.63911(11) 0.20655(8) 0.0211(3) Uani 1 1 d . . . . .
C49 C 0.94568(15) 0.57910(10) 0.14107(8) 0.0192(3) Uani 1 1 d . . . . .
N50 N 1.06584(13) 0.57480(9) 0.16092(7) 0.0204(3) Uani 1 1 d . . . . .
C51 C 1.14088(15) 0.58108(11) 0.12374(9) 0.0219(3) Uani 1 1 d . . . . .
H51 H 1.223911 0.576308 0.139358 0.026 Uiso 1 1 calc R . . . .
N52 N 1.11334(13) 0.59320(9) 0.06749(7) 0.0219(3) Uani 1 1 d . . . . .
C53 C 0.99475(15) 0.59793(10) 0.04945(8) 0.0191(3) Uani 1 1 d . . . . .
N54 N 0.93442(13) 0.60836(9) -0.00554(7) 0.0213(3) Uani 1 1 d . . . . .
C55 C 0.81317(16) 0.60589(11) -0.00356(9) 0.0231(4) Uani 1 1 d . . . . .
H55 H 0.750764 0.610911 -0.036794 0.028 Uiso 1 1 calc R . . . .
N56 N 0.79036(13) 0.59607(9) 0.04767(7) 0.0230(3) Uani 1 1 d . . . . .
C57 C 0.90475(15) 0.59094(10) 0.08270(8) 0.0200(3) Uani 1 1 d . . . . .
C58 C 0.98813(17) 0.61320(11) -0.05668(8) 0.0226(3) Uani 1 1 d . . . . .
H58A H 0.921316 0.592059 -0.095244 0.027 Uiso 1 1 calc R . . . .
H58B H 1.049191 0.578001 -0.057137 0.027 Uiso 1 1 calc R . . . .
C59 C 1.05172(17) 0.69751(11) -0.05461(9) 0.0240(4) Uani 1 1 d . . . . .
C60 C 1.17785(18) 0.72580(12) -0.02647(10) 0.0298(4) Uani 1 1 d . . . . .
H60 H 1.223513 0.693275 -0.005902 0.036 Uiso 1 1 calc R . . . .
C61 C 1.23789(19) 0.80196(14) -0.02828(11) 0.0372(5) Uani 1 1 d . . . . .
H61 H 1.324193 0.820983 -0.008970 0.045 Uiso 1 1 calc R . . . .
C62 C 1.1722(2) 0.84956(13) -0.05803(11) 0.0385(5) Uani 1 1 d . . . . .
H62 H 1.213278 0.900992 -0.059729 0.046 Uiso 1 1 calc R . . . .
C63 C 1.0465(2) 0.82208(13) -0.08532(12) 0.0399(5) Uani 1 1 d . . . . .
H63 H 1.001024 0.855000 -0.105528 0.048 Uiso 1 1 calc R . . . .
C64 C 0.98560(19) 0.74648(12) -0.08347(10) 0.0312(4) Uani 1 1 d . . . . .
H64 H 0.898840 0.728369 -0.101946 0.037 Uiso 1 1 calc R . . . .
C65 C 0.83601(16) 0.71118(11) 0.18527(9) 0.0242(4) Uani 1 1 d . . . . .
C66 C 0.84524(17) 0.77171(12) 0.16733(9) 0.0269(4) Uani 1 1 d . . . . .
Si67 Si 0.85795(5) 0.86184(3) 0.13730(2) 0.02481(12) Uani 1 1 d . . . . .
C68 C 0.6970(2) 0.86177(13) 0.09039(11) 0.0355(5) Uani 1 1 d . . . . .
H68 H 0.702730 0.912409 0.075868 0.043 Uiso 1 1 calc R . . . .
C69 C 0.6009(2) 0.86177(15) 0.12765(13) 0.0448(6) Uani 1 1 d . . . . .
H69A H 0.598045 0.814941 0.145301 0.067 Uiso 1 1 calc GR . . . .
H69B H 0.518846 0.858895 0.100983 0.067 Uiso 1 1 calc GR . . . .
H69C H 0.624300 0.911481 0.160521 0.067 Uiso 1 1 calc GR . . . .
C70 C 0.6534(3) 0.78980(16) 0.03349(12) 0.0499(6) Uani 1 1 d . . . . .
H70A H 0.713623 0.792242 0.009006 0.075 Uiso 1 1 calc GR . . . .
H70B H 0.571962 0.792278 0.008998 0.075 Uiso 1 1 calc GR . . . .
H70C H 0.647091 0.739122 0.046306 0.075 Uiso 1 1 calc GR . . . .
C71 C 0.91934(18) 0.95256(12) 0.20533(10) 0.0304(4) Uani 1 1 d . . . . .
H71 H 1.011782 0.959271 0.217472 0.036 Uiso 1 1 calc R . . . .
C72 C 0.8745(2) 0.94088(14) 0.26106(10) 0.0380(5) Uani 1 1 d . . . . .
H72A H 0.783977 0.934750 0.251441 0.057 Uiso 1 1 calc GR . . . .
H72B H 0.913770 0.988056 0.295467 0.057 Uiso 1 1 calc GR . . . .
H72C H 0.896966 0.892369 0.271999 0.057 Uiso 1 1 calc GR . . . .
C73 C 0.8932(2) 1.03134(13) 0.18965(12) 0.0417(5) Uani 1 1 d . . . . .
H73A H 0.923234 1.037995 0.154124 0.063 Uiso 1 1 calc GR . . . .
H73B H 0.936097 1.077170 0.224594 0.063 Uiso 1 1 calc GR . . . .
H73C H 0.803493 1.029074 0.180252 0.063 Uiso 1 1 calc GR . . . .
C74 C 0.9672(2) 0.85269(14) 0.08724(12) 0.0414(5) Uani 1 1 d . . . . .
H74 H 0.927526 0.803639 0.052864 0.050 Uiso 1 1 calc R . . . .
C75 C 1.0922(2) 0.83818(18) 0.12039(15) 0.0573(8) Uani 1 1 d . . . . .
H75A H 1.135743 0.885722 0.153815 0.086 Uiso 1 1 calc GR . . . .
H75B H 1.142986 0.828652 0.091555 0.086 Uiso 1 1 calc GR . . . .
H75C H 1.077667 0.790900 0.136957 0.086 Uiso 1 1 calc GR . . . .
C76 C 0.9834(3) 0.92440(19) 0.05840(15) 0.0628(8) Uani 1 1 d . . . . .
H76A H 0.901810 0.930219 0.036426 0.094 Uiso 1 1 calc GR . . . .
H76B H 1.034794 0.914983 0.029817 0.094 Uiso 1 1 calc GR . . . .
H76C H 1.024158 0.973870 0.090515 0.094 Uiso 1 1 calc GR . . . .
C81 C 0.57879(16) 0.37127(11) 0.08434(9) 0.0245(4) Uani 1 1 d . . . . .
H81 H 0.610089 0.325930 0.068551 0.029 Uiso 1 1 calc R . . . .
C82 C 0.60120(16) 0.44132(12) 0.06509(9) 0.0255(4) Uani 1 1 d . . . . .
H82 H 0.647449 0.443579 0.035728 0.031 Uiso 1 1 calc R . . . .
C83 C 0.55704(16) 0.50846(11) 0.08807(8) 0.0227(4) Uani 1 1 d . . . . .
H83 H 0.573626 0.556395 0.074720 0.027 Uiso 1 1 calc R . . . .
C84 C 0.48848(15) 0.50517(11) 0.13068(8) 0.0203(3) Uani 1 1 d . . . . .
O85 O 0.44482(11) 0.56925(8) 0.15733(6) 0.0238(3) Uani 1 1 d . . . . .
C86 C 0.47180(17) 0.64283(11) 0.13873(10) 0.0273(4) Uani 1 1 d . . . . .
H86A H 0.433011 0.633320 0.094940 0.041 Uiso 1 1 calc GR . . . .
H86B H 0.561995 0.660771 0.146865 0.041 Uiso 1 1 calc GR . . . .
H86C H 0.438806 0.684576 0.161683 0.041 Uiso 1 1 calc GR . . . .
C87 C 0.46282(15) 0.43441(10) 0.15050(8) 0.0192(3) Uani 1 1 d . . . . .
C88 C 0.50987(15) 0.36749(11) 0.12714(8) 0.0207(3) Uani 1 1 d . . . . .
C89 C 0.38516(15) 0.42917(10) 0.19410(8) 0.0193(3) Uani 1 1 d . . . . .
N90 N 0.26555(13) 0.43557(9) 0.17481(7) 0.0204(3) Uani 1 1 d . . . . .
C91 C 0.19133(15) 0.43032(11) 0.21234(8) 0.0212(3) Uani 1 1 d . . . . .
H91 H 0.109036 0.436858 0.197348 0.025 Uiso 1 1 calc R . . . .
N92 N 0.21851(13) 0.41710(9) 0.26804(7) 0.0218(3) Uani 1 1 d . . . . .
C93 C 0.33649(15) 0.41057(10) 0.28541(8) 0.0189(3) Uani 1 1 d . . . . .
N94 N 0.39586(13) 0.39789(9) 0.33974(7) 0.0211(3) Uani 1 1 d . . . . .
C95 C 0.51644(16) 0.39876(11) 0.33727(9) 0.0229(4) Uani 1 1 d . . . . .
H95 H 0.578300 0.392174 0.370043 0.027 Uiso 1 1 calc R . . . .
N96 N 0.53953(13) 0.40936(9) 0.28626(7) 0.0228(3) Uani 1 1 d . . . . .
C97 C 0.42619(15) 0.41694(10) 0.25212(8) 0.0200(3) Uani 1 1 d . . . . .
C98 C 0.34076(17) 0.38938(11) 0.38995(8) 0.0233(4) Uani 1 1 d . . . . .
H98A H 0.284176 0.427305 0.393540 0.028 Uiso 1 1 calc R . . . .
H98B H 0.407609 0.404474 0.428572 0.028 Uiso 1 1 calc R . . . .
C99 C 0.26907(16) 0.30463(11) 0.38145(9) 0.0234(4) Uani 1 1 d . . . . .
C100 C 0.14268(17) 0.28262(12) 0.35199(9) 0.0281(4) Uani 1 1 d . . . . .
H100 H 0.101562 0.320487 0.335978 0.034 Uiso 1 1 calc R . . . .
C101 C 0.07635(19) 0.20515(13) 0.34594(12) 0.0379(5) Uani 1 1 d . . . . .
H101 H -0.009941 0.190261 0.325803 0.045 Uiso 1 1 calc R . . . .
C102 C 0.1356(2) 0.15011(14) 0.36910(13) 0.0437(6) Uani 1 1 d . . . . .
H102 H 0.090094 0.097437 0.365262 0.052 Uiso 1 1 calc R . . . .
C103 C 0.2617(2) 0.17162(14) 0.39801(13) 0.0436(6) Uani 1 1 d . . . . .
H103 H 0.302573 0.133396 0.413628 0.052 Uiso 1 1 calc R . . . .
C104 C 0.32844(19) 0.24856(13) 0.40427(11) 0.0330(4) Uani 1 1 d . . . . .
H104 H 0.414844 0.262969 0.424187 0.040 Uiso 1 1 calc R . . . .
C105 C 0.48930(16) 0.29477(11) 0.14731(9) 0.0235(4) Uani 1 1 d . . . . .
C106 C 0.47798(17) 0.23302(11) 0.16418(9) 0.0251(4) Uani 1 1 d . . . . .
Si10 Si 0.46826(5) 0.14295(3) 0.19435(2) 0.02477(12) Uani 1 1 d . . . . .
C108 C 0.3493(2) 0.14363(14) 0.23949(12) 0.0411(5) Uani 1 1 d . . . . .
H108 H 0.393039 0.177681 0.281552 0.049 Uiso 1 1 calc R . . . .
C109 C 0.2424(2) 0.18223(18) 0.21501(15) 0.0536(7) Uani 1 1 d . . . . .
H10A H 0.196591 0.150685 0.173645 0.080 Uiso 1 1 calc GR . . . .
H10B H 0.275728 0.237567 0.213971 0.080 Uiso 1 1 calc GR . . . .
H10C H 0.186293 0.183223 0.241698 0.080 Uiso 1 1 calc GR . . . .
C110 C 0.2989(3) 0.05947(17) 0.24644(17) 0.0666(9) Uani 1 1 d . . . . .
H11A H 0.259895 0.022864 0.205948 0.100 Uiso 1 1 calc GR . . . .
H11B H 0.237176 0.062916 0.270043 0.100 Uiso 1 1 calc GR . . . .
H11C H 0.367444 0.038825 0.267772 0.100 Uiso 1 1 calc GR . . . .
C111 C 0.6291(2) 0.15062(14) 0.24507(11) 0.0407(5) Uani 1 1 d . . . . .
H111 H 0.687816 0.150669 0.218575 0.049 Uiso 1 1 calc R . . . .
C112 C 0.6371(3) 0.07863(17) 0.27285(13) 0.0568(7) Uani 1 1 d . . . . .
H11D H 0.583826 0.078209 0.300859 0.085 Uiso 1 1 calc GR . . . .
H11E H 0.723306 0.082784 0.295320 0.085 Uiso 1 1 calc GR . . . .
H11F H 0.609335 0.028561 0.240260 0.085 Uiso 1 1 calc GR . . . .
C113 C 0.6744(3) 0.22920(18) 0.29539(14) 0.0594(8) Uani 1 1 d . . . . .
H11G H 0.673562 0.275295 0.276985 0.089 Uiso 1 1 calc GR . . . .
H11H H 0.759267 0.231659 0.318816 0.089 Uiso 1 1 calc GR . . . .
H11I H 0.619434 0.231016 0.322650 0.089 Uiso 1 1 calc GR . . . .
C114 C 0.4291(2) 0.05327(13) 0.12659(10) 0.0359(5) Uani 1 1 d . . . . .
H114 H 0.419552 0.003127 0.141662 0.043 Uiso 1 1 calc R . . . .
C115 C 0.5322(3) 0.05312(16) 0.09370(12) 0.0456(6) Uani 1 1 d . . . . .
H11J H 0.541808 0.101276 0.077738 0.068 Uiso 1 1 calc GR . . . .
H11K H 0.510455 0.004608 0.059835 0.068 Uiso 1 1 calc GR . . . .
H11L H 0.610531 0.053396 0.122437 0.068 Uiso 1 1 calc GR . . . .
C116 C 0.3063(3) 0.05094(19) 0.08109(14) 0.0605(8) Uani 1 1 d . . . . .
H11M H 0.239358 0.049096 0.101655 0.091 Uiso 1 1 calc GR . . . .
H11N H 0.287078 0.002821 0.047064 0.091 Uiso 1 1 calc GR . . . .
H11O H 0.313875 0.099431 0.065447 0.091 Uiso 1 1 calc GR . . . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 120.1 . . ?
C2 C1 C8 119.90(17) . . ?
C8 C1 H1 120.1 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.95(17) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.44(17) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C7 120.92(16) . . ?
O5 C4 C3 123.28(16) . . ?
O5 C4 C7 115.76(16) . . ?
C4 O5 C6 116.76(14) . . ?
O5 C6 H6A 109.5 . . ?
O5 C6 H6B 109.5 . . ?
O5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 C9 121.18(16) . . ?
C8 C7 C4 118.55(16) . . ?
C8 C7 C9 120.26(15) . . ?
C1 C8 C7 120.23(16) . . ?
C1 C8 C25 118.81(16) . . ?
C7 C8 C25 120.95(16) . . ?
N10 C9 C7 117.24(15) . . ?
N10 C9 C17 118.46(16) . . ?
C17 C9 C7 124.28(15) . . ?
C11 N10 C9 118.83(15) . . ?
N10 C11 H11 115.8 . . ?
N12 C11 N10 128.30(16) . . ?
N12 C11 H11 115.8 . . ?
C13 N12 C11 111.43(15) . . ?
N12 C13 N14 127.43(16) . . ?
N12 C13 C17 126.51(16) . . ?
N14 C13 C17 106.04(14) . . ?
C13 N14 C15 105.53(15) . . ?
C13 N14 C18 125.98(15) . . ?
C15 N14 C18 128.37(15) . . ?
N14 C15 H15 122.5 . . ?
N16 C15 N14 114.91(16) . . ?
N16 C15 H15 122.5 . . ?
C15 N16 C17 103.74(15) . . ?
C9 C17 C13 116.40(15) . . ?
C9 C17 N16 133.84(16) . . ?
N16 C17 C13 109.75(15) . . ?
N14 C18 H18A 108.9 . . ?
N14 C18 H18B 108.9 . . ?
N14 C18 C19 113.49(15) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C20 C19 C18 120.28(18) . . ?
C20 C19 C24 119.7(2) . . ?
C24 C19 C18 120.02(19) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.7(2) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C8 177.54(18) . . ?
C25 C26 Si27 173.39(17) . . ?
C26 Si27 C28 105.43(9) . . ?
C26 Si27 C31 107.56(9) . . ?
C26 Si27 C34 110.41(9) . . ?
C28 Si27 C34 112.02(9) . . ?
C31 Si27 C28 110.43(10) . . ?
C31 Si27 C34 110.78(9) . . ?
Si27 C28 H28 107.9 . . ?
C29 C28 Si27 111.79(14) . . ?
C29 C28 H28 107.9 . . ?
C29 C28 C30 110.66(18) . . ?
C30 C28 Si27 110.63(14) . . ?
C30 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si27 C31 H31 106.8 . . ?
C32 C31 Si27 112.95(15) . . ?
C32 C31 H31 106.8 . . ?
C32 C31 C33 111.10(18) . . ?
C33 C31 Si27 112.03(16) . . ?
C33 C31 H31 106.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si27 C34 H34 106.5 . . ?
C35 C34 Si27 112.19(14) . . ?
C35 C34 H34 106.5 . . ?
C36 C34 Si27 114.31(14) . . ?
C36 C34 H34 106.5 . . ?
C36 C34 C35 110.35(19) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C48 119.80(17) . . ?
C48 C41 H41 120.1 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.62(18) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.96(17) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C47 120.52(16) . . ?
O45 C44 C43 123.63(16) . . ?
O45 C44 C47 115.81(15) . . ?
C44 O45 C46 116.60(14) . . ?
O45 C46 H46A 109.5 . . ?
O45 C46 H46B 109.5 . . ?
O45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 C49 121.22(15) . . ?
C48 C47 C44 118.59(16) . . ?
C48 C47 C49 120.16(16) . . ?
C41 C48 C47 120.48(17) . . ?
C41 C48 C65 118.98(16) . . ?
C47 C48 C65 120.54(16) . . ?
N50 C49 C47 117.11(15) . . ?
N50 C49 C57 118.34(16) . . ?
C57 C49 C47 124.53(15) . . ?
C51 N50 C49 119.06(15) . . ?
N50 C51 H51 115.9 . . ?
N52 C51 N50 128.24(15) . . ?
N52 C51 H51 115.9 . . ?
C53 N52 C51 111.29(15) . . ?
N52 C53 N54 127.13(16) . . ?
N52 C53 C57 126.90(16) . . ?
N54 C53 C57 105.95(14) . . ?
C53 N54 C55 105.57(15) . . ?
C53 N54 C58 125.74(15) . . ?
C55 N54 C58 128.46(15) . . ?
N54 C55 H55 122.6 . . ?
N56 C55 N54 114.81(16) . . ?
N56 C55 H55 122.6 . . ?
C55 N56 C57 103.74(15) . . ?
C49 C57 C53 116.16(15) . . ?
N56 C57 C49 133.89(16) . . ?
N56 C57 C53 109.93(16) . . ?
N54 C58 H58A 108.8 . . ?
N54 C58 H58B 108.8 . . ?
N54 C58 C59 113.90(15) . . ?
H58A C58 H58B 107.7 . . ?
C59 C58 H58A 108.8 . . ?
C59 C58 H58B 108.8 . . ?
C60 C59 C58 120.60(17) . . ?
C60 C59 C64 119.20(18) . . ?
C64 C59 C58 120.13(17) . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.26(19) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.21(19) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.7(2) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.6(2) . . ?
C64 C63 H63 119.7 . . ?
C59 C64 C63 120.06(19) . . ?
C59 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C48 176.82(19) . . ?
C65 C66 Si67 178.05(18) . . ?
C66 Si67 C68 107.42(9) . . ?
C66 Si67 C71 107.10(9) . . ?
C66 Si67 C74 107.23(10) . . ?
C71 Si67 C68 112.37(9) . . ?
C74 Si67 C68 110.22(11) . . ?
C74 Si67 C71 112.19(10) . . ?
Si67 C68 H68 107.6 . . ?
C69 C68 Si67 112.66(16) . . ?
C69 C68 H68 107.6 . . ?
C69 C68 C70 110.4(2) . . ?
C70 C68 Si67 110.81(16) . . ?
C70 C68 H68 107.6 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si67 C71 H71 106.5 . . ?
C72 C71 Si67 113.30(15) . . ?
C72 C71 H71 106.5 . . ?
C72 C71 C73 110.69(18) . . ?
C73 C71 Si67 112.69(15) . . ?
C73 C71 H71 106.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si67 C74 H74 106.6 . . ?
C75 C74 Si67 112.30(19) . . ?
C75 C74 H74 106.6 . . ?
C76 C74 Si67 112.03(18) . . ?
C76 C74 H74 106.6 . . ?
C76 C74 C75 112.1(2) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C82 C81 H81 120.2 . . ?
C82 C81 C88 119.68(17) . . ?
C88 C81 H81 120.2 . . ?
C81 C82 H82 119.5 . . ?
C81 C82 C83 120.95(18) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 120.2 . . ?
C82 C83 C84 119.69(17) . . ?
C84 C83 H83 120.2 . . ?
C83 C84 C87 120.63(16) . . ?
O85 C84 C83 123.71(16) . . ?
O85 C84 C87 115.63(15) . . ?
C84 O85 C86 116.77(14) . . ?
O85 C86 H86A 109.5 . . ?
O85 C86 H86B 109.5 . . ?
O85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 C88 118.64(16) . . ?
C84 C87 C89 121.01(15) . . ?
C88 C87 C89 120.33(15) . . ?
C81 C88 C87 120.39(17) . . ?
C81 C88 C105 118.89(16) . . ?
C87 C88 C105 120.72(16) . . ?
N90 C89 C87 116.70(15) . . ?
N90 C89 C97 118.55(16) . . ?
C97 C89 C87 124.74(15) . . ?
C91 N90 C89 118.90(15) . . ?
N90 C91 H91 115.9 . . ?
N92 C91 N90 128.26(15) . . ?
N92 C91 H91 115.9 . . ?
C93 N92 C91 111.25(15) . . ?
N92 C93 N94 126.95(16) . . ?
N92 C93 C97 127.11(16) . . ?
N94 C93 C97 105.93(14) . . ?
C93 N94 C95 105.47(15) . . ?
C93 N94 C98 125.85(14) . . ?
C95 N94 C98 128.61(15) . . ?
N94 C95 H95 122.6 . . ?
N96 C95 N94 114.85(16) . . ?
N96 C95 H95 122.6 . . ?
C95 N96 C97 103.63(15) . . ?
C89 C97 C93 115.90(15) . . ?
N96 C97 C89 134.00(16) . . ?
N96 C97 C93 110.11(16) . . ?
N94 C98 H98A 109.0 . . ?
N94 C98 H98B 109.0 . . ?
N94 C98 C99 112.86(15) . . ?
H98A C98 H98B 107.8 . . ?
C99 C98 H98A 109.0 . . ?
C99 C98 H98B 109.0 . . ?
C100 C99 C98 120.40(17) . . ?
C104 C99 C98 120.14(17) . . ?
C104 C99 C100 119.45(18) . . ?
C99 C100 H100 119.9 . . ?
C99 C100 C101 120.11(19) . . ?
C101 C100 H100 119.9 . . ?
C100 C101 H101 119.9 . . ?
C102 C101 C100 120.1(2) . . ?
C102 C101 H101 119.9 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 119.9(2) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 119.8 . . ?
C102 C103 C104 120.4(2) . . ?
C104 C103 H103 119.8 . . ?
C99 C104 H104 120.0 . . ?
C103 C104 C99 120.0(2) . . ?
C103 C104 H104 120.0 . . ?
C106 C105 C88 176.67(18) . . ?
C105 C106 Si10 176.32(18) . . ?
C106 Si10 C108 108.67(10) . . ?
C106 Si10 C111 106.13(10) . . ?
C106 Si10 C114 106.55(10) . . ?
C108 Si10 C111 111.13(12) . . ?
C108 Si10 C114 113.79(11) . . ?
C114 Si10 C111 110.16(10) . . ?
Si10 C108 H108 106.6 . . ?
C109 C108 Si10 113.60(18) . . ?
C109 C108 H108 106.6 . . ?
C109 C108 C110 110.4(2) . . ?
C110 C108 Si10 112.55(17) . . ?
C110 C108 H108 106.6 . . ?
C108 C109 H10A 109.5 . . ?
C108 C109 H10B 109.5 . . ?
C108 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
Si10 C111 H111 107.1 . . ?
C112 C111 Si10 112.57(19) . . ?
C112 C111 H111 107.1 . . ?
C112 C111 C113 110.0(2) . . ?
C113 C111 Si10 112.56(16) . . ?
C113 C111 H111 107.1 . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C111 C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
C111 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
Si10 C114 H114 108.2 . . ?
C115 C114 Si10 111.64(16) . . ?
C115 C114 H114 108.2 . . ?
C115 C114 C116 109.2(2) . . ?
C116 C114 Si10 111.37(17) . . ?
C116 C114 H114 108.2 . . ?
C114 C115 H11J 109.5 . . ?
C114 C115 H11K 109.5 . . ?
C114 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C114 C116 H11M 109.5 . . ?
C114 C116 H11N 109.5 . . ?
C114 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
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
C1 H1 0.9500 . ?
C1 C2 1.383(3) . ?
C1 C8 1.401(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 O5 1.372(2) . ?
C4 C7 1.410(2) . ?
O5 C6 1.438(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.409(2) . ?
C7 C9 1.483(2) . ?
C8 C25 1.435(3) . ?
C9 N10 1.353(2) . ?
C9 C17 1.390(2) . ?
N10 C11 1.345(2) . ?
C11 H11 0.9500 . ?
C11 N12 1.339(2) . ?
N12 C13 1.332(2) . ?
C13 N14 1.364(2) . ?
C13 C17 1.414(2) . ?
N14 C15 1.375(2) . ?
N14 C18 1.461(2) . ?
C15 H15 0.9500 . ?
C15 N16 1.307(3) . ?
N16 C17 1.392(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.516(3) . ?
C19 C20 1.388(3) . ?
C19 C24 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.208(3) . ?
C26 Si27 1.841(2) . ?
Si27 C28 1.896(2) . ?
Si27 C31 1.886(2) . ?
Si27 C34 1.896(2) . ?
C28 H28 1.0000 . ?
C28 C29 1.535(3) . ?
C28 C30 1.541(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.531(3) . ?
C31 C33 1.539(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.535(3) . ?
C34 C36 1.522(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.381(3) . ?
C41 C48 1.400(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(3) . ?
C44 O45 1.369(2) . ?
C44 C47 1.410(2) . ?
O45 C46 1.438(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.406(2) . ?
C47 C49 1.484(2) . ?
C48 C65 1.436(3) . ?
C49 N50 1.351(2) . ?
C49 C57 1.398(2) . ?
N50 C51 1.346(2) . ?
C51 H51 0.9500 . ?
C51 N52 1.340(2) . ?
N52 C53 1.332(2) . ?
C53 N54 1.367(2) . ?
C53 C57 1.412(2) . ?
N54 C55 1.375(2) . ?
N54 C58 1.460(2) . ?
C55 H55 0.9500 . ?
C55 N56 1.309(3) . ?
N56 C57 1.391(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.508(3) . ?
C59 C60 1.389(3) . ?
C59 C64 1.391(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.398(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.380(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.380(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.393(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.203(3) . ?
C66 Si67 1.834(2) . ?
Si67 C68 1.898(2) . ?
Si67 C71 1.894(2) . ?
Si67 C74 1.877(2) . ?
C68 H68 1.0000 . ?
C68 C69 1.532(3) . ?
C68 C70 1.542(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.529(3) . ?
C71 C73 1.537(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 1.0000 . ?
C74 C75 1.534(4) . ?
C74 C76 1.532(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 H81 0.9500 . ?
C81 C82 1.382(3) . ?
C81 C88 1.398(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.390(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.390(3) . ?
C84 O85 1.372(2) . ?
C84 C87 1.406(2) . ?
O85 C86 1.437(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.408(2) . ?
C87 C89 1.487(2) . ?
C88 C105 1.435(3) . ?
C89 N90 1.355(2) . ?
C89 C97 1.393(2) . ?
N90 C91 1.344(2) . ?
C91 H91 0.9500 . ?
C91 N92 1.335(2) . ?
N92 C93 1.333(2) . ?
C93 N94 1.367(2) . ?
C93 C97 1.409(2) . ?
N94 C95 1.374(2) . ?
N94 C98 1.460(2) . ?
C95 H95 0.9500 . ?
C95 N96 1.309(3) . ?
N96 C97 1.388(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.511(3) . ?
C99 C100 1.391(3) . ?
C99 C104 1.389(3) . ?
C100 H100 0.9500 . ?
C100 C101 1.393(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.377(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.386(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.386(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.210(3) . ?
C106 Si10 1.834(2) . ?
Si10 C108 1.880(2) . ?
Si10 C111 1.899(2) . ?
Si10 C114 1.883(2) . ?
C108 H108 1.0000 . ?
C108 C109 1.526(4) . ?
C108 C110 1.533(3) . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H111 1.0000 . ?
C111 C112 1.522(3) . ?
C111 C113 1.529(3) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H114 1.0000 . ?
C114 C115 1.529(3) . ?
C114 C116 1.533(4) . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
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
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C1 C8 C7 -0.3(3) . . . . ?
C2 C1 C8 C25 179.95(17) . . . . ?
C2 C3 C4 O5 -177.15(16) . . . . ?
C2 C3 C4 C7 0.5(3) . . . . ?
C3 C4 O5 C6 -1.3(2) . . . . ?
C3 C4 C7 C8 -1.0(2) . . . . ?
C3 C4 C7 C9 178.00(15) . . . . ?
C4 C7 C8 C1 0.9(2) . . . . ?
C4 C7 C8 C25 -179.32(15) . . . . ?
C4 C7 C9 N10 -62.3(2) . . . . ?
C4 C7 C9 C17 119.19(19) . . . . ?
O5 C4 C7 C8 176.76(14) . . . . ?
O5 C4 C7 C9 -4.2(2) . . . . ?
C7 C4 O5 C6 -179.05(15) . . . . ?
C7 C9 N10 C11 -178.87(15) . . . . ?
C7 C9 C17 C13 176.74(16) . . . . ?
C7 C9 C17 N16 -3.9(3) . . . . ?
C8 C1 C2 C3 -0.3(3) . . . . ?
C8 C7 C9 N10 116.71(18) . . . . ?
C8 C7 C9 C17 -61.8(2) . . . . ?
C9 C7 C8 C1 -178.09(15) . . . . ?
C9 C7 C8 C25 1.6(2) . . . . ?
C9 N10 C11 N12 2.2(3) . . . . ?
N10 C9 C17 C13 -1.7(2) . . . . ?
N10 C9 C17 N16 177.65(17) . . . . ?
N10 C11 N12 C13 -1.7(3) . . . . ?
C11 N12 C13 N14 -178.80(17) . . . . ?
C11 N12 C13 C17 -0.8(3) . . . . ?
N12 C13 N14 C15 176.82(17) . . . . ?
N12 C13 N14 C18 0.5(3) . . . . ?
N12 C13 C17 C9 2.4(3) . . . . ?
N12 C13 C17 N16 -177.11(16) . . . . ?
C13 N14 C15 N16 1.4(2) . . . . ?
C13 N14 C18 C19 -83.5(2) . . . . ?
N14 C13 C17 C9 -179.22(15) . . . . ?
N14 C13 C17 N16 1.25(19) . . . . ?
N14 C15 N16 C17 -0.6(2) . . . . ?
N14 C18 C19 C20 89.2(2) . . . . ?
N14 C18 C19 C24 -91.7(2) . . . . ?
C15 N14 C18 C19 101.0(2) . . . . ?
C15 N16 C17 C9 -179.83(19) . . . . ?
C15 N16 C17 C13 -0.41(19) . . . . ?
C17 C9 N10 C11 -0.3(2) . . . . ?
C17 C13 N14 C15 -1.53(18) . . . . ?
C17 C13 N14 C18 -177.88(16) . . . . ?
C18 N14 C15 N16 177.65(17) . . . . ?
C18 C19 C20 C21 177.8(2) . . . . ?
C18 C19 C24 C23 -178.1(2) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C20 C19 C24 C23 1.0(3) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C19 -0.5(4) . . . . ?
C24 C19 C20 C21 -1.3(3) . . . . ?
C26 Si27 C28 C29 -61.64(17) . . . . ?
C26 Si27 C28 C30 62.16(18) . . . . ?
C26 Si27 C31 C32 -178.45(15) . . . . ?
C26 Si27 C31 C33 55.18(17) . . . . ?
C26 Si27 C34 C35 154.02(15) . . . . ?
C26 Si27 C34 C36 27.40(19) . . . . ?
C28 Si27 C31 C32 -63.88(17) . . . . ?
C28 Si27 C31 C33 169.74(15) . . . . ?
C28 Si27 C34 C35 36.85(19) . . . . ?
C28 Si27 C34 C36 -89.77(18) . . . . ?
C31 Si27 C28 C29 -177.54(15) . . . . ?
C31 Si27 C28 C30 -53.73(18) . . . . ?
C31 Si27 C34 C35 -86.94(17) . . . . ?
C31 Si27 C34 C36 146.44(17) . . . . ?
C34 Si27 C28 C29 58.48(17) . . . . ?
C34 Si27 C28 C30 -177.71(16) . . . . ?
C34 Si27 C31 C32 60.81(17) . . . . ?
C34 Si27 C31 C33 -65.57(17) . . . . ?
C41 C42 C43 C44 0.9(3) . . . . ?
C42 C41 C48 C47 -1.2(3) . . . . ?
C42 C41 C48 C65 178.20(17) . . . . ?
C42 C43 C44 O45 -177.86(16) . . . . ?
C42 C43 C44 C47 -0.1(3) . . . . ?
C43 C44 O45 C46 -0.8(2) . . . . ?
C43 C44 C47 C48 -1.2(2) . . . . ?
C43 C44 C47 C49 176.92(15) . . . . ?
C44 C47 C48 C41 1.9(2) . . . . ?
C44 C47 C48 C65 -177.47(16) . . . . ?
C44 C47 C49 N50 -63.3(2) . . . . ?
C44 C47 C49 C57 118.39(19) . . . . ?
O45 C44 C47 C48 176.66(14) . . . . ?
O45 C44 C47 C49 -5.2(2) . . . . ?
C47 C44 O45 C46 -178.59(15) . . . . ?
C47 C49 N50 C51 -179.22(15) . . . . ?
C47 C49 C57 C53 177.95(16) . . . . ?
C47 C49 C57 N56 -3.7(3) . . . . ?
C48 C41 C42 C43 -0.2(3) . . . . ?
C48 C47 C49 N50 114.85(18) . . . . ?
C48 C47 C49 C57 -63.5(2) . . . . ?
C49 C47 C48 C41 -176.28(16) . . . . ?
C49 C47 C48 C65 4.4(2) . . . . ?
C49 N50 C51 N52 1.5(3) . . . . ?
N50 C49 C57 C53 -0.4(2) . . . . ?
N50 C49 C57 N56 178.01(18) . . . . ?
N50 C51 N52 C53 -0.9(3) . . . . ?
C51 N52 C53 N54 -178.62(17) . . . . ?
C51 N52 C53 C57 -0.5(3) . . . . ?
N52 C53 N54 C55 177.45(17) . . . . ?
N52 C53 N54 C58 2.6(3) . . . . ?
N52 C53 C57 C49 1.1(3) . . . . ?
N52 C53 C57 N56 -177.67(16) . . . . ?
C53 N54 C55 N56 1.0(2) . . . . ?
C53 N54 C58 C59 -88.3(2) . . . . ?
N54 C53 C57 C49 179.53(15) . . . . ?
N54 C53 C57 N56 0.77(19) . . . . ?
N54 C55 N56 C57 -0.5(2) . . . . ?
N54 C58 C59 C60 91.6(2) . . . . ?
N54 C58 C59 C64 -91.4(2) . . . . ?
C55 N54 C58 C59 98.1(2) . . . . ?
C55 N56 C57 C49 -178.7(2) . . . . ?
C55 N56 C57 C53 -0.21(19) . . . . ?
C57 C49 N50 C51 -0.8(2) . . . . ?
C57 C53 N54 C55 -0.98(19) . . . . ?
C57 C53 N54 C58 -175.82(15) . . . . ?
C58 N54 C55 N56 175.60(17) . . . . ?
C58 C59 C60 C61 175.70(19) . . . . ?
C58 C59 C64 C63 -175.4(2) . . . . ?
C59 C60 C61 C62 0.0(3) . . . . ?
C60 C59 C64 C63 1.7(3) . . . . ?
C60 C61 C62 C63 0.9(4) . . . . ?
C61 C62 C63 C64 -0.5(4) . . . . ?
C62 C63 C64 C59 -0.8(4) . . . . ?
C64 C59 C60 C61 -1.3(3) . . . . ?
C66 Si67 C68 C69 58.56(18) . . . . ?
C66 Si67 C68 C70 -65.7(2) . . . . ?
C66 Si67 C71 C72 -33.58(17) . . . . ?
C66 Si67 C71 C73 -160.24(15) . . . . ?
C66 Si67 C74 C75 -53.8(2) . . . . ?
C66 Si67 C74 C76 178.97(19) . . . . ?
C68 Si67 C71 C72 84.15(17) . . . . ?
C68 Si67 C71 C73 -42.50(19) . . . . ?
C68 Si67 C74 C75 -170.40(17) . . . . ?
C68 Si67 C74 C76 62.3(2) . . . . ?
C71 Si67 C68 C69 -58.99(18) . . . . ?
C71 Si67 C68 C70 176.73(17) . . . . ?
C71 Si67 C74 C75 63.6(2) . . . . ?
C71 Si67 C74 C76 -63.7(2) . . . . ?
C74 Si67 C68 C69 175.07(16) . . . . ?
C74 Si67 C68 C70 50.8(2) . . . . ?
C74 Si67 C71 C72 -150.98(16) . . . . ?
C74 Si67 C71 C73 82.36(18) . . . . ?
C81 C82 C83 C84 -0.5(3) . . . . ?
C82 C81 C88 C87 0.3(3) . . . . ?
C82 C81 C88 C105 -178.99(16) . . . . ?
C82 C83 C84 O85 177.72(16) . . . . ?
C82 C83 C84 C87 -0.3(3) . . . . ?
C83 C84 O85 C86 0.7(2) . . . . ?
C83 C84 C87 C88 1.1(2) . . . . ?
C83 C84 C87 C89 -177.44(15) . . . . ?
C84 C87 C88 C81 -1.1(2) . . . . ?
C84 C87 C88 C105 178.16(16) . . . . ?
C84 C87 C89 N90 63.1(2) . . . . ?
C84 C87 C89 C97 -118.01(19) . . . . ?
O85 C84 C87 C88 -177.09(14) . . . . ?
O85 C84 C87 C89 4.3(2) . . . . ?
C87 C84 O85 C86 178.87(15) . . . . ?
C87 C89 N90 C91 179.29(15) . . . . ?
C87 C89 C97 C93 -177.54(16) . . . . ?
C87 C89 C97 N96 2.6(3) . . . . ?
C88 C81 C82 C83 0.5(3) . . . . ?
C88 C87 C89 N90 -115.43(18) . . . . ?
C88 C87 C89 C97 63.5(2) . . . . ?
C89 C87 C88 C81 177.49(16) . . . . ?
C89 C87 C88 C105 -3.3(2) . . . . ?
C89 N90 C91 N92 -1.9(3) . . . . ?
N90 C89 C97 C93 1.3(2) . . . . ?
N90 C89 C97 N96 -178.57(18) . . . . ?
N90 C91 N92 C93 1.4(3) . . . . ?
C91 N92 C93 N94 179.22(17) . . . . ?
C91 N92 C93 C97 0.6(3) . . . . ?
N92 C93 N94 C95 -177.72(17) . . . . ?
N92 C93 N94 C98 -0.3(3) . . . . ?
N92 C93 C97 C89 -1.9(3) . . . . ?
N92 C93 C97 N96 177.99(16) . . . . ?
C93 N94 C95 N96 -1.1(2) . . . . ?
C93 N94 C98 C99 83.2(2) . . . . ?
N94 C93 C97 C89 179.24(15) . . . . ?
N94 C93 C97 N96 -0.84(19) . . . . ?
N94 C95 N96 C97 0.6(2) . . . . ?
N94 C98 C99 C100 -90.9(2) . . . . ?
N94 C98 C99 C104 90.5(2) . . . . ?
C95 N94 C98 C99 -100.1(2) . . . . ?
C95 N96 C97 C89 -179.9(2) . . . . ?
C95 N96 C97 C93 0.2(2) . . . . ?
C97 C89 N90 C91 0.3(2) . . . . ?
C97 C93 N94 C95 1.12(18) . . . . ?
C97 C93 N94 C98 178.49(16) . . . . ?
C98 N94 C95 N96 -178.40(17) . . . . ?
C98 C99 C100 C101 -178.05(19) . . . . ?
C98 C99 C104 C103 178.1(2) . . . . ?
C99 C100 C101 C102 0.0(3) . . . . ?
C100 C99 C104 C103 -0.5(3) . . . . ?
C100 C101 C102 C103 -0.6(4) . . . . ?
C101 C102 C103 C104 0.6(4) . . . . ?
C102 C103 C104 C99 -0.1(4) . . . . ?
C104 C99 C100 C101 0.5(3) . . . . ?
C106 Si10 C108 C109 32.3(2) . . . . ?
C106 Si10 C108 C110 158.7(2) . . . . ?
C106 Si10 C111 C112 -178.83(18) . . . . ?
C106 Si10 C111 C113 56.2(2) . . . . ?
C106 Si10 C114 C115 63.55(18) . . . . ?
C106 Si10 C114 C116 -58.8(2) . . . . ?
C108 Si10 C111 C112 63.2(2) . . . . ?
C108 Si10 C111 C113 -61.8(2) . . . . ?
C108 Si10 C114 C115 -176.71(16) . . . . ?
C108 Si10 C114 C116 60.9(2) . . . . ?
C111 Si10 C108 C109 148.74(18) . . . . ?
C111 Si10 C108 C110 -84.8(2) . . . . ?
C111 Si10 C114 C115 -51.1(2) . . . . ?
C111 Si10 C114 C116 -173.55(19) . . . . ?
C114 Si10 C108 C109 -86.2(2) . . . . ?
C114 Si10 C108 C110 40.2(3) . . . . ?
C114 Si10 C111 C112 -63.9(2) . . . . ?
C114 Si10 C111 C113 171.2(2) . . . . ?
