#------------------------------------------------------------------------------
#$Date: 2022-01-23 00:49:04 +0200 (Sun, 23 Jan 2022) $
#$Revision: 272205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129605.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_7129605
loop_
_publ_author_name
'Li, Xiang'
'Chen, Pinhong'
'Liu, Guosheng'
_publ_section_title
;
 Palladium-Catalyzed Intermolecular Alkynylcarbonylation of Unactivated
 Alkenes: Easy Access to β-Alkynylcarboxylic Esters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07092D
_journal_year                    2022
_chemical_formula_sum            'C27 H38 O5 Si'
_chemical_formula_weight         470.66
_chemical_name_systematic
'methyl 6-((2-oxo-2H-chromen-4-yl)oxy)-3-((triisopropylsilyl)ethynyl)hexanoate'
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc29ghx6
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                109.976(2)
_cell_angle_beta                 113.932(2)
_cell_angle_gamma                98.587(2)
_cell_formula_units_Z            4
_cell_length_a                   13.9071(10)
_cell_length_b                   14.9140(12)
_cell_length_c                   16.1401(13)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.925
_cell_measurement_theta_min      5.348
_cell_volume                     2709.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37764
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.700
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0076(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         10067
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0727
_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)+(0.0729P)²+2.5746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6856
_reflns_number_total             10067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc07092d2.cif
_cod_data_source_block           mo_d8v19162_0m
_cod_database_code               7129605
_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_min   0.977
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
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
Si1 Si 0.72293(8) 0.40833(7) 0.75120(7) 0.0493(3) Uani 1 1 d . . . . .
Si2 Si 0.22765(9) 0.09042(8) 0.26077(9) 0.0580(3) Uani 1 1 d . . . . .
O1 O 0.13664(19) -0.33159(16) 0.51220(17) 0.0543(6) Uani 1 1 d . . . . .
O2 O 0.03702(17) -0.26447(15) 0.42161(15) 0.0447(5) Uani 1 1 d . . . . .
O3 O 0.26295(17) 0.02268(15) 0.61778(15) 0.0440(5) Uani 1 1 d . . . . .
O4 O 0.7358(2) 0.48346(18) 1.09269(18) 0.0609(7) Uani 1 1 d . . . . .
O5 O 0.84482(18) 0.41792(16) 1.18063(17) 0.0520(6) Uani 1 1 d . . . . .
O6 O 0.42487(19) 0.87293(16) 0.79463(17) 0.0547(6) Uani 1 1 d . . . . .
O7 O 0.51439(18) 0.80750(15) 0.89262(16) 0.0468(6) Uani 1 1 d . . . . .
O8 O 0.30974(16) 0.51703(14) 0.67926(15) 0.0409(5) Uani 1 1 d . . . . .
O9 O -0.17384(19) 0.05792(17) 0.20613(17) 0.0540(6) Uani 1 1 d . . . . .
O10 O -0.25308(19) 0.12368(16) 0.10176(17) 0.0539(6) Uani 1 1 d . . . . .
C1 C 0.1304(3) -0.2539(2) 0.5051(2) 0.0418(7) Uani 1 1 d . . . . .
C2 C 0.2089(2) -0.1540(2) 0.5747(2) 0.0397(7) Uani 1 1 d . . . . .
H2 H 0.2724 -0.1444 0.6341 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1945(2) -0.0735(2) 0.5577(2) 0.0370(7) Uani 1 1 d . . . . .
C4 C 0.0981(2) -0.0863(2) 0.4676(2) 0.0359(7) Uani 1 1 d . . . . .
C5 C 0.0214(2) -0.1827(2) 0.4033(2) 0.0403(7) Uani 1 1 d . . . . .
C6 C -0.0745(3) -0.2019(3) 0.3167(3) 0.0522(9) Uani 1 1 d . . . . .
H6 H -0.1269 -0.2685 0.2734 0.063 Uiso 1 1 calc R U . . .
C7 C -0.0925(3) -0.1227(3) 0.2945(3) 0.0560(9) Uani 1 1 d . . . . .
H7 H -0.1581 -0.1350 0.2352 0.067 Uiso 1 1 calc R U . . .
C8 C -0.0167(3) -0.0250(3) 0.3571(2) 0.0481(8) Uani 1 1 d . . . . .
H8 H -0.0301 0.0288 0.3405 0.058 Uiso 1 1 calc R U . . .
C9 C 0.0778(3) -0.0068(2) 0.4431(2) 0.0441(7) Uani 1 1 d . . . . .
H9 H 0.1299 0.0600 0.4863 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3584(3) 0.0420(2) 0.7119(2) 0.0466(8) Uani 1 1 d . . . . .
H10A H 0.4054 0.0019 0.6979 0.056 Uiso 1 1 calc R U . . .
H10B H 0.3332 0.0227 0.7545 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4236(3) 0.1530(2) 0.7651(2) 0.0482(8) Uani 1 1 d . . . . .
H11A H 0.3771 0.1926 0.7812 0.058 Uiso 1 1 calc R U . . .
H11B H 0.4451 0.1725 0.7206 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5281(3) 0.1759(2) 0.8624(2) 0.0484(8) Uani 1 1 d . . . . .
H12A H 0.5053 0.1533 0.9047 0.058 Uiso 1 1 calc R U . . .
H12B H 0.5739 0.1361 0.8450 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5995(3) 0.2870(2) 0.9242(2) 0.0434(7) Uani 1 1 d . . . . .
H13 H 0.5531 0.3261 0.9431 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6992(3) 0.3032(2) 1.0214(2) 0.0468(8) Uani 1 1 d . . . . .
H14A H 0.6729 0.2642 1.0515 0.056 Uiso 1 1 calc R U . . .
H14B H 0.7525 0.2753 1.0042 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7594(3) 0.4110(2) 1.0989(2) 0.0411(7) Uani 1 1 d . . . . .
C16 C 0.9082(3) 0.5190(2) 1.2621(2) 0.0538(9) Uani 1 1 d . . . . .
H16A H 0.9452 0.5598 1.2402 0.081 Uiso 1 1 calc R U . . .
H16B H 0.9646 0.5157 1.3210 0.081 Uiso 1 1 calc R U . . .
H16C H 0.8579 0.5500 1.2802 0.081 Uiso 1 1 calc R U . . .
C17 C 0.6363(3) 0.3259(2) 0.8651(2) 0.0464(8) Uani 1 1 d . . . . .
C18 C 0.6663(3) 0.3564(2) 0.8163(3) 0.0485(8) Uani 1 1 d . . . . .
C19 C 0.8112(3) 0.3332(3) 0.7230(3) 0.0601(10) Uani 1 1 d . . . . .
H19 H 0.8425 0.3596 0.6867 0.072 Uiso 1 1 calc R U . . .
C20 C 0.7438(4) 0.2214(3) 0.6543(4) 0.0896(15) Uani 1 1 d . . . . .
H20A H 0.7942 0.1837 0.6469 0.134 Uiso 1 1 calc R U . . .
H20B H 0.6896 0.2128 0.5877 0.134 Uiso 1 1 calc R U . . .
H20C H 0.7042 0.1956 0.6841 0.134 Uiso 1 1 calc R U . . .
C21 C 0.9098(4) 0.3453(4) 0.8201(4) 0.0895(15) Uani 1 1 d . . . . .
H21A H 0.8818 0.3279 0.8614 0.134 Uiso 1 1 calc R U . . .
H21B H 0.9604 0.4156 0.8586 0.134 Uiso 1 1 calc R U . . .
H21C H 0.9500 0.3001 0.8023 0.134 Uiso 1 1 calc R U . . .
C22 C 0.7992(4) 0.5466(3) 0.8343(4) 0.0804(13) Uani 1 1 d . . . . .
H22 H 0.7409 0.5792 0.8170 0.096 Uiso 1 1 calc R U . . .
C23 C 0.8482(4) 0.5805(4) 0.9435(3) 0.0988(17) Uani 1 1 d . . . . .
H23A H 0.9109 0.5560 0.9671 0.148 Uiso 1 1 calc R U . . .
H23B H 0.7916 0.5535 0.9582 0.148 Uiso 1 1 calc R U . . .
H23C H 0.8749 0.6546 0.9783 0.148 Uiso 1 1 calc R U . . .
C24 C 0.8860(4) 0.5935(3) 0.8110(4) 0.0978(17) Uani 1 1 d . . . . .
H24A H 0.9225 0.6658 0.8577 0.147 Uiso 1 1 calc R U . . .
H24B H 0.8484 0.5848 0.7413 0.147 Uiso 1 1 calc R U . . .
H24C H 0.9421 0.5597 0.8193 0.147 Uiso 1 1 calc R U . . .
C25 C 0.6030(4) 0.3848(4) 0.6261(3) 0.0753(12) Uani 1 1 d . . . . .
H25 H 0.5688 0.3096 0.5852 0.090 Uiso 1 1 calc R U . . .
C26 C 0.5115(4) 0.4218(4) 0.6334(4) 0.0949(16) Uani 1 1 d . . . . .
H26A H 0.5408 0.4955 0.6733 0.142 Uiso 1 1 calc R U . . .
H26B H 0.4819 0.3905 0.6664 0.142 Uiso 1 1 calc R U . . .
H26C H 0.4517 0.4036 0.5653 0.142 Uiso 1 1 calc R U . . .
C27 C 0.6434(4) 0.4242(5) 0.5654(4) 0.1074(19) Uani 1 1 d . . . . .
H27A H 0.5792 0.4088 0.5006 0.161 Uiso 1 1 calc R U . . .
H27B H 0.6954 0.3913 0.5530 0.161 Uiso 1 1 calc R U . . .
H27C H 0.6814 0.4976 0.6040 0.161 Uiso 1 1 calc R U . . .
C28 C 0.4295(2) 0.7956(2) 0.8022(2) 0.0406(7) Uani 1 1 d . . . . .
C29 C 0.3572(2) 0.6951(2) 0.7281(2) 0.0379(7) Uani 1 1 d . . . . .
H29 H 0.2976 0.6851 0.6659 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3717(2) 0.6139(2) 0.7445(2) 0.0350(6) Uani 1 1 d . . . . .
C31 C 0.4618(2) 0.6275(2) 0.8394(2) 0.0374(7) Uani 1 1 d . . . . .
C32 C 0.5314(3) 0.7252(2) 0.9098(2) 0.0410(7) Uani 1 1 d . . . . .
C33 C 0.6220(3) 0.7460(3) 1.0007(2) 0.0501(8) Uani 1 1 d . . . . .
H33 H 0.6692 0.8137 1.0480 0.060 Uiso 1 1 calc R U . . .
C34 C 0.6421(3) 0.6660(3) 1.0210(3) 0.0572(9) Uani 1 1 d . . . . .
H34 H 0.7041 0.6787 1.0830 0.069 Uiso 1 1 calc R U . . .
C35 C 0.5732(3) 0.5674(3) 0.9521(3) 0.0561(9) Uani 1 1 d . . . . .
H35 H 0.5881 0.5131 0.9673 0.067 Uiso 1 1 calc R U . . .
C36 C 0.4839(3) 0.5475(2) 0.8624(2) 0.0479(8) Uani 1 1 d . . . . .
H36 H 0.4367 0.4797 0.8156 0.057 Uiso 1 1 calc R U . . .
C37 C 0.2209(2) 0.4983(2) 0.5817(2) 0.0405(7) Uani 1 1 d . . . . .
H37A H 0.2517 0.5292 0.5484 0.049 Uiso 1 1 calc R U . . .
H37B H 0.1650 0.5287 0.5905 0.049 Uiso 1 1 calc R U . . .
C38 C 0.1668(3) 0.3853(2) 0.5174(2) 0.0427(7) Uani 1 1 d . . . . .
H38A H 0.2218 0.3558 0.5052 0.051 Uiso 1 1 calc R U . . .
H38B H 0.1409 0.3540 0.5531 0.051 Uiso 1 1 calc R U . . .
C39 C 0.0693(3) 0.3636(2) 0.4180(2) 0.0434(7) Uani 1 1 d . . . . .
H39A H 0.0965 0.3956 0.3835 0.052 Uiso 1 1 calc R U . . .
H39B H 0.0161 0.3951 0.4315 0.052 Uiso 1 1 calc R U . . .
C40 C 0.0071(2) 0.2501(2) 0.3467(2) 0.0409(7) Uani 1 1 d . . . . .
H40 H -0.0175 0.2179 0.3831 0.049 Uiso 1 1 calc R U . . .
C41 C -0.0960(3) 0.2361(2) 0.2537(2) 0.0509(8) Uani 1 1 d . . . . .
H41A H -0.1364 0.2796 0.2761 0.061 Uiso 1 1 calc R U . . .
H41B H -0.0719 0.2601 0.2129 0.061 Uiso 1 1 calc R U . . .
C42 C -0.1760(3) 0.1290(2) 0.1870(2) 0.0415(7) Uani 1 1 d . . . . .
C43 C -0.3378(3) 0.0252(2) 0.0314(3) 0.0562(9) Uani 1 1 d . . . . .
H43A H -0.3022 -0.0248 0.0141 0.084 Uiso 1 1 calc R U . . .
H43B H -0.3891 0.0280 -0.0302 0.084 Uiso 1 1 calc R U . . .
H43C H -0.3795 0.0058 0.0626 0.084 Uiso 1 1 calc R U . . .
C44 C 0.0807(3) 0.2003(2) 0.3182(2) 0.0441(8) Uani 1 1 d . . . . .
C45 C 0.1411(3) 0.1598(2) 0.2968(3) 0.0535(9) Uani 1 1 d . . . . .
C46 C 0.2886(4) 0.1547(3) 0.2043(3) 0.0689(11) Uani 1 1 d . . . . .
H46 H 0.3366 0.1177 0.1859 0.083 Uiso 1 1 calc R U . . .
C47 C 0.3622(5) 0.2635(4) 0.2781(6) 0.135(3) Uani 1 1 d . . . . .
H47A H 0.3914 0.2946 0.2448 0.202 Uiso 1 1 calc R U . . .
H47B H 0.4245 0.2651 0.3368 0.202 Uiso 1 1 calc R U . . .
H47C H 0.3184 0.3011 0.3006 0.202 Uiso 1 1 calc R U . . .
C48 C 0.1998(6) 0.1511(5) 0.1079(5) 0.130(2) Uani 1 1 d . . . . .
H48A H 0.1449 0.1782 0.1214 0.194 Uiso 1 1 calc R U . . .
H48B H 0.1623 0.0808 0.0553 0.194 Uiso 1 1 calc R U . . .
H48C H 0.2350 0.1918 0.0849 0.194 Uiso 1 1 calc R U . . .
C49 C 0.1550(7) -0.0422(5) 0.1981(7) 0.0609(17) Uani 0.5 1 d . U P A 1
H49 H 0.1631 -0.0649 0.2515 0.073 Uiso 0.5 1 calc R U P A 1
C50 C 0.2067(10) -0.1019(8) 0.1377(8) 0.078(3) Uani 0.5 1 d . U P A 1
H50A H 0.1615 -0.1739 0.1003 0.118 Uiso 0.5 1 calc R U P A 1
H50B H 0.2830 -0.0936 0.1848 0.118 Uiso 0.5 1 calc R U P A 1
H50C H 0.2083 -0.0758 0.0900 0.118 Uiso 0.5 1 calc R U P A 1
C51 C 0.0300(12) -0.0666(8) 0.1306(9) 0.071(3) Uani 0.5 1 d . U P A 1
H51A H 0.0189 -0.0478 0.0756 0.106 Uiso 0.5 1 calc R U P A 1
H51B H 0.0000 -0.0284 0.1709 0.106 Uiso 0.5 1 calc R U P A 1
H51C H -0.0088 -0.1393 0.1019 0.106 Uiso 0.5 1 calc R U P A 1
C52 C 0.3038(7) 0.0588(8) 0.3597(7) 0.0740(18) Uani 0.5 1 d . U P A 1
H52 H 0.2516 -0.0093 0.3366 0.089 Uiso 0.5 1 calc R U P A 1
C53 C 0.3494(10) 0.0995(9) 0.4663(10) 0.073(3) Uani 0.5 1 d . U P A 1
H53A H 0.3750 0.0502 0.4891 0.110 Uiso 0.5 1 d R U P A 1
H53B H 0.2921 0.1144 0.4840 0.110 Uiso 0.5 1 d R U P A 1
H53C H 0.4126 0.1619 0.4993 0.110 Uiso 0.5 1 d R U P A 1
C54 C 0.4066(9) 0.0309(8) 0.3521(10) 0.087(3) Uani 0.5 1 d . U P A 1
H54A H 0.4520 0.0857 0.3494 0.130 Uiso 0.5 1 calc R U P A 1
H54B H 0.3791 -0.0321 0.2907 0.130 Uiso 0.5 1 calc R U P A 1
H54C H 0.4521 0.0219 0.4116 0.130 Uiso 0.5 1 calc R U P A 1
C49' C 0.1144(8) -0.0367(6) 0.1338(7) 0.0617(17) Uani 0.5 1 d . U P A 2
H49' H 0.0720 -0.0148 0.0819 0.074 Uiso 0.5 1 calc R U P A 2
C50' C 0.1665(9) -0.1085(8) 0.0887(8) 0.076(3) Uani 0.5 1 d . U P A 2
H50D H 0.1949 -0.1429 0.1307 0.114 Uiso 0.5 1 calc R U P A 2
H50E H 0.2282 -0.0698 0.0865 0.114 Uiso 0.5 1 calc R U P A 2
H50F H 0.1100 -0.1588 0.0199 0.114 Uiso 0.5 1 calc R U P A 2
C51' C 0.0289(12) -0.0958(8) 0.1506(9) 0.069(3) Uani 0.5 1 d . U P A 2
H51D H -0.0239 -0.1564 0.0874 0.103 Uiso 0.5 1 calc R U P A 2
H51E H -0.0118 -0.0528 0.1715 0.103 Uiso 0.5 1 calc R U P A 2
H51F H 0.0680 -0.1158 0.2035 0.103 Uiso 0.5 1 calc R U P A 2
C52' C 0.3682(7) 0.1290(7) 0.3913(6) 0.0624(16) Uani 0.5 1 d . U P A 2
H52' H 0.4047 0.2015 0.4108 0.075 Uiso 0.5 1 calc R U P A 2
C53' C 0.3383(11) 0.1388(9) 0.4651(11) 0.085(3) Uani 0.5 1 d . U P A 2
H53D H 0.2768 0.0781 0.4408 0.128 Uiso 0.5 1 d R U P A 2
H53E H 0.3145 0.1982 0.4803 0.128 Uiso 0.5 1 d R U P A 2
H53F H 0.4026 0.1472 0.5265 0.128 Uiso 0.5 1 d R U P A 2
C54' C 0.4528(8) 0.0817(9) 0.3728(9) 0.079(2) Uani 0.5 1 d . U P A 2
H54D H 0.5236 0.1102 0.4363 0.118 Uiso 0.5 1 calc R U P A 2
H54E H 0.4649 0.0964 0.3224 0.118 Uiso 0.5 1 calc R U P A 2
H54F H 0.4236 0.0082 0.3478 0.118 Uiso 0.5 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 Si1 C22 108.20(17) . . ?
C18 Si1 C19 106.15(16) . . ?
C22 Si1 C19 114.7(2) . . ?
C18 Si1 C25 108.65(17) . . ?
C22 Si1 C25 111.1(2) . . ?
C19 Si1 C25 107.78(19) . . ?
C49 Si2 C52 81.0(5) . . ?
C49 Si2 C45 110.1(3) . . ?
C52 Si2 C45 108.2(3) . . ?
C49 Si2 C46 122.0(3) . . ?
C52 Si2 C46 125.6(3) . . ?
C45 Si2 C46 107.50(17) . . ?
C45 Si2 C52' 106.0(3) . . ?
C46 Si2 C52' 98.9(3) . . ?
C45 Si2 C49' 103.7(3) . . ?
C46 Si2 C49' 99.4(3) . . ?
C52' Si2 C49' 138.3(4) . . ?
C5 O2 C1 121.5(2) . . ?
C3 O3 C10 116.8(2) . . ?
C15 O5 C16 115.5(3) . . ?
C32 O7 C28 121.5(2) . . ?
C30 O8 C37 116.6(2) . . ?
C42 O10 C43 115.4(2) . . ?
O1 C1 O2 115.7(3) . . ?
O1 C1 C2 126.6(3) . . ?
O2 C1 C2 117.7(3) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
O3 C3 C2 126.0(3) . . ?
O3 C3 C4 113.7(2) . . ?
C2 C3 C4 120.3(3) . . ?
C5 C4 C9 118.6(3) . . ?
C5 C4 C3 117.4(3) . . ?
C9 C4 C3 124.0(3) . . ?
O2 C5 C4 121.7(3) . . ?
O2 C5 C6 116.8(3) . . ?
C4 C5 C6 121.5(3) . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C4 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
O3 C10 C11 107.5(3) . . ?
O3 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
O3 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C10 C11 C12 109.2(3) . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 C11 113.9(3) . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C17 C13 C12 111.6(3) . . ?
C17 C13 C14 111.0(3) . . ?
C12 C13 C14 110.2(3) . . ?
C17 C13 H13 108.0 . . ?
C12 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C15 C14 C13 114.6(3) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
O4 C15 O5 122.6(3) . . ?
O4 C15 C14 126.9(3) . . ?
O5 C15 C14 110.5(3) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C13 179.1(4) . . ?
C17 C18 Si1 175.4(3) . . ?
C20 C19 C21 109.6(4) . . ?
C20 C19 Si1 112.1(3) . . ?
C21 C19 Si1 111.8(3) . . ?
C20 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
Si1 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 109.8(4) . . ?
C23 C22 Si1 116.9(3) . . ?
C24 C22 Si1 114.4(3) . . ?
C23 C22 H22 104.8 . . ?
C24 C22 H22 104.8 . . ?
Si1 C22 H22 104.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 110.8(4) . . ?
C26 C25 Si1 115.0(3) . . ?
C27 C25 Si1 112.1(3) . . ?
C26 C25 H25 106.1 . . ?
C27 C25 H25 106.1 . . ?
Si1 C25 H25 106.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 O7 115.6(3) . . ?
O6 C28 C29 126.7(3) . . ?
O7 C28 C29 117.7(3) . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
O8 C30 C29 125.8(3) . . ?
O8 C30 C31 113.9(2) . . ?
C29 C30 C31 120.2(3) . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 C30 117.5(3) . . ?
C36 C31 C30 124.1(3) . . ?
O7 C32 C31 121.6(3) . . ?
O7 C32 C33 116.4(3) . . ?
C31 C32 C33 121.9(3) . . ?
C34 C33 C32 118.4(3) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
O8 C37 C38 108.2(2) . . ?
O8 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
O8 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C39 C38 C37 109.3(3) . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 C40 113.7(3) . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C44 C40 C41 111.1(3) . . ?
C44 C40 C39 111.2(2) . . ?
C41 C40 C39 109.6(2) . . ?
C44 C40 H40 108.3 . . ?
C41 C40 H40 108.3 . . ?
C39 C40 H40 108.3 . . ?
C42 C41 C40 115.1(3) . . ?
C42 C41 H41A 108.5 . . ?
C40 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
O9 C42 O10 123.6(3) . . ?
O9 C42 C41 126.9(3) . . ?
O10 C42 C41 109.4(3) . . ?
O10 C43 H43A 109.5 . . ?
O10 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O10 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C40 178.7(4) . . ?
C44 C45 Si2 176.6(3) . . ?
C47 C46 C48 109.6(5) . . ?
C47 C46 Si2 112.3(4) . . ?
C48 C46 Si2 112.4(3) . . ?
C47 C46 H46 107.4 . . ?
C48 C46 H46 107.4 . . ?
Si2 C46 H46 107.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C50 111.6(8) . . ?
C51 C49 Si2 111.3(6) . . ?
C50 C49 Si2 111.7(6) . . ?
C51 C49 H49 107.4 . . ?
C50 C49 H49 107.4 . . ?
Si2 C49 H49 107.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 98.7(9) . . ?
C53 C52 Si2 137.9(8) . . ?
C54 C52 Si2 111.0(7) . . ?
C53 C52 H52 101.3 . . ?
C54 C52 H52 101.3 . . ?
Si2 C52 H52 101.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.4 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50' C49' C51' 108.8(8) . . ?
C50' C49' Si2 113.8(6) . . ?
C51' C49' Si2 112.3(6) . . ?
C50' C49' H49' 107.2 . . ?
C51' C49' H49' 107.2 . . ?
Si2 C49' H49' 107.2 . . ?
C49' C50' H50D 109.5 . . ?
C49' C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C49' C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C49' C51' H51D 109.5 . . ?
C49' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C49' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C53' C52' C54' 129.0(9) . . ?
C53' C52' Si2 107.6(7) . . ?
C54' C52' Si2 112.0(6) . . ?
C53' C52' H52' 101.2 . . ?
C54' C52' H52' 101.2 . . ?
Si2 C52' H52' 101.2 . . ?
C52' C53' H53D 109.5 . . ?
C52' C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C52' C53' H53F 109.4 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C52' C54' H54D 109.5 . . ?
C52' C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C52' C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 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
Si1 C18 1.835(4) . ?
Si1 C22 1.865(4) . ?
Si1 C19 1.867(4) . ?
Si1 C25 1.895(4) . ?
Si2 C49 1.779(7) . ?
Si2 C52 1.784(9) . ?
Si2 C45 1.839(4) . ?
Si2 C46 1.857(4) . ?
Si2 C52' 2.022(8) . ?
Si2 C49' 2.027(8) . ?
O1 C1 1.215(4) . ?
O2 C5 1.376(3) . ?
O2 C1 1.379(4) . ?
O3 C3 1.340(3) . ?
O3 C10 1.450(4) . ?
O4 C15 1.200(4) . ?
O5 C15 1.326(4) . ?
O5 C16 1.444(4) . ?
O6 C28 1.208(3) . ?
O7 C32 1.380(3) . ?
O7 C28 1.385(3) . ?
O8 C30 1.338(3) . ?
O8 C37 1.450(3) . ?
O9 C42 1.203(4) . ?
O10 C42 1.323(4) . ?
O10 C43 1.446(4) . ?
C1 C2 1.431(4) . ?
C2 C3 1.346(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.449(4) . ?
C4 C5 1.381(4) . ?
C4 C9 1.404(4) . ?
C5 C6 1.383(4) . ?
C6 C7 1.376(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.500(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.527(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.518(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C17 1.480(5) . ?
C13 C14 1.523(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.492(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.207(4) . ?
C19 C20 1.522(6) . ?
C19 C21 1.536(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.463(6) . ?
C22 C24 1.543(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.491(6) . ?
C25 C27 1.536(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.428(4) . ?
C29 C30 1.352(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.454(4) . ?
C31 C32 1.381(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.382(4) . ?
C33 C34 1.379(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.365(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.509(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.507(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.537(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C44 1.478(4) . ?
C40 C41 1.517(4) . ?
C40 H40 1.0000 . ?
C41 C42 1.507(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.198(4) . ?
C46 C47 1.514(6) . ?
C46 C48 1.520(7) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.531(17) . ?
C49 C50 1.559(13) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.420(16) . ?
C52 C54 1.586(13) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C49' C50' 1.526(12) . ?
C49' C51' 1.542(15) . ?
C49' H49' 1.0000 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' C53' 1.383(17) . ?
C52' C54' 1.536(12) . ?
C52' H52' 1.0000 . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 0.9800 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O6 0.95 2.49 3.435(4) 173.9 1_545
C29 H29 O1 0.95 2.48 3.424(4) 175.2 1_565
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
C5 O2 C1 O1 -178.3(3) . . . . ?
C5 O2 C1 C2 2.4(4) . . . . ?
O1 C1 C2 C3 178.4(3) . . . . ?
O2 C1 C2 C3 -2.4(5) . . . . ?
C10 O3 C3 C2 -2.9(4) . . . . ?
C10 O3 C3 C4 177.0(2) . . . . ?
C1 C2 C3 O3 -179.9(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
O3 C3 C4 C5 -177.9(3) . . . . ?
C2 C3 C4 C5 2.1(4) . . . . ?
O3 C3 C4 C9 1.3(4) . . . . ?
C2 C3 C4 C9 -178.8(3) . . . . ?
C1 O2 C5 C4 -0.1(4) . . . . ?
C1 O2 C5 C6 179.2(3) . . . . ?
C9 C4 C5 O2 178.7(3) . . . . ?
C3 C4 C5 O2 -2.1(4) . . . . ?
C9 C4 C5 C6 -0.6(5) . . . . ?
C3 C4 C5 C6 178.5(3) . . . . ?
O2 C5 C6 C7 -178.9(3) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C4 0.2(5) . . . . ?
C5 C4 C9 C8 0.3(5) . . . . ?
C3 C4 C9 C8 -178.9(3) . . . . ?
C3 O3 C10 C11 178.8(3) . . . . ?
O3 C10 C11 C12 -177.4(3) . . . . ?
C10 C11 C12 C13 -178.6(3) . . . . ?
C11 C12 C13 C17 -58.3(4) . . . . ?
C11 C12 C13 C14 177.9(3) . . . . ?
C17 C13 C14 C15 69.9(4) . . . . ?
C12 C13 C14 C15 -166.0(3) . . . . ?
C16 O5 C15 O4 -0.1(5) . . . . ?
C16 O5 C15 C14 -178.7(3) . . . . ?
C13 C14 C15 O4 1.7(5) . . . . ?
C13 C14 C15 O5 -179.8(3) . . . . ?
C18 Si1 C19 C20 61.0(3) . . . . ?
C22 Si1 C19 C20 -179.5(3) . . . . ?
C25 Si1 C19 C20 -55.2(3) . . . . ?
C18 Si1 C19 C21 -62.4(3) . . . . ?
C22 Si1 C19 C21 57.0(4) . . . . ?
C25 Si1 C19 C21 -178.7(3) . . . . ?
C18 Si1 C22 C23 28.5(5) . . . . ?
C19 Si1 C22 C23 -89.8(4) . . . . ?
C25 Si1 C22 C23 147.7(4) . . . . ?
C18 Si1 C22 C24 158.8(4) . . . . ?
C19 Si1 C22 C24 40.5(5) . . . . ?
C25 Si1 C22 C24 -82.1(4) . . . . ?
C18 Si1 C25 C26 53.4(4) . . . . ?
C22 Si1 C25 C26 -65.5(4) . . . . ?
C19 Si1 C25 C26 168.1(4) . . . . ?
C18 Si1 C25 C27 -178.8(4) . . . . ?
C22 Si1 C25 C27 62.3(4) . . . . ?
C19 Si1 C25 C27 -64.2(4) . . . . ?
C32 O7 C28 O6 -177.7(3) . . . . ?
C32 O7 C28 C29 2.1(4) . . . . ?
O6 C28 C29 C30 178.9(3) . . . . ?
O7 C28 C29 C30 -1.0(4) . . . . ?
C37 O8 C30 C29 1.5(4) . . . . ?
C37 O8 C30 C31 -177.9(2) . . . . ?
C28 C29 C30 O8 -178.8(3) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
O8 C30 C31 C32 178.3(3) . . . . ?
C29 C30 C31 C32 -1.0(4) . . . . ?
O8 C30 C31 C36 0.2(4) . . . . ?
C29 C30 C31 C36 -179.2(3) . . . . ?
C28 O7 C32 C31 -2.8(4) . . . . ?
C28 O7 C32 C33 176.9(3) . . . . ?
C36 C31 C32 O7 -179.5(3) . . . . ?
C30 C31 C32 O7 2.2(4) . . . . ?
C36 C31 C32 C33 0.8(5) . . . . ?
C30 C31 C32 C33 -177.5(3) . . . . ?
O7 C32 C33 C34 180.0(3) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C34 C35 C36 C31 0.3(5) . . . . ?
C32 C31 C36 C35 -0.7(5) . . . . ?
C30 C31 C36 C35 177.4(3) . . . . ?
C30 O8 C37 C38 176.1(2) . . . . ?
O8 C37 C38 C39 176.3(2) . . . . ?
C37 C38 C39 C40 -179.4(3) . . . . ?
C38 C39 C40 C44 -62.4(4) . . . . ?
C38 C39 C40 C41 174.3(3) . . . . ?
C44 C40 C41 C42 67.5(4) . . . . ?
C39 C40 C41 C42 -169.1(3) . . . . ?
C43 O10 C42 O9 0.8(5) . . . . ?
C43 O10 C42 C41 -178.2(3) . . . . ?
C40 C41 C42 O9 10.3(5) . . . . ?
C40 C41 C42 O10 -170.7(3) . . . . ?
C49 Si2 C46 C47 -170.5(4) . . . . ?
C52 Si2 C46 C47 -67.8(5) . . . . ?
C45 Si2 C46 C47 61.1(4) . . . . ?
C52' Si2 C46 C47 -48.8(4) . . . . ?
C49' Si2 C46 C47 168.8(4) . . . . ?
C49 Si2 C46 C48 65.3(5) . . . . ?
C52 Si2 C46 C48 168.1(5) . . . . ?
C45 Si2 C46 C48 -63.0(4) . . . . ?
C52' Si2 C46 C48 -173.0(4) . . . . ?
C49' Si2 C46 C48 44.6(4) . . . . ?
C52 Si2 C49 C51 143.2(8) . . . . ?
C45 Si2 C49 C51 37.0(8) . . . . ?
C46 Si2 C49 C51 -90.2(8) . . . . ?
C52' Si2 C49 C51 154.0(7) . . . . ?
C49' Si2 C49 C51 -45.4(8) . . . . ?
C52 Si2 C49 C50 -91.4(7) . . . . ?
C45 Si2 C49 C50 162.4(6) . . . . ?
C46 Si2 C49 C50 35.2(8) . . . . ?
C52' Si2 C49 C50 -80.6(8) . . . . ?
C49' Si2 C49 C50 80.0(10) . . . . ?
C49 Si2 C52 C53 -138.5(13) . . . . ?
C45 Si2 C52 C53 -30.2(14) . . . . ?
C46 Si2 C52 C53 98.4(13) . . . . ?
C52' Si2 C52 C53 61.0(13) . . . . ?
C49' Si2 C52 C53 -143.0(12) . . . . ?
C49 Si2 C52 C54 89.7(7) . . . . ?
C45 Si2 C52 C54 -162.0(6) . . . . ?
C46 Si2 C52 C54 -33.4(8) . . . . ?
C52' Si2 C52 C54 -70.8(8) . . . . ?
C49' Si2 C52 C54 85.2(7) . . . . ?
