#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:27:40 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289403 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/06/1570602.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_1570602
loop_
_publ_author_name
'Seidler, Gesa'
'Schwenzer, Max'
'Clausen, Florian'
'Daniliuc, Constantin G.'
'Studer, Armido'
_publ_section_title
;
 Borylative transition metal-free couplings of vinyl iodides with various
 nucleophiles, alkenes or alkynes.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1672
_journal_page_last               1678
_journal_paper_doi               10.1039/d3sc06131k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C21 H33 B O2 Si'
_chemical_formula_weight         356.37
_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
_atom_sites_solution_primary     direct
_audit_creation_method           'APEX4 v2022.10-1'
_audit_update_record
;
2023-09-07 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.330(3)
_cell_angle_beta                 102.067(2)
_cell_angle_gamma                103.257(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2744(3)
_cell_length_b                   11.9893(4)
_cell_length_c                   21.6544(9)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      66.5513
_cell_measurement_theta_min      3.8681
_cell_volume                     2244.36(15)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker APEX4 v2022.10-1 Photon III'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_publication_material  'SHELXT 2011/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2019/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32918
_diffrn_reflns_theta_full        66.63
_diffrn_reflns_theta_max         66.63
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'Cu ImS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'micro focus tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         7881
_refine_ls_number_restraints     553
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+1.2725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5696
_reflns_number_total             7881
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06131k2.cif
_cod_data_source_block           stu10504_3ah
_cod_depositor_comments
'Adding full bibliography for 1570601--1570606.cif.'
_cod_original_cell_volume        2244.36(14)
_cod_database_code               1570602
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1A 0.77897(7) 0.51135(5) 0.37325(3) 0.03389(17) Uani d . . . 1.000000 . .
C C1A 0.7933(3) 1.08121(18) 0.38053(12) 0.0318(5) Uani d U . . 1.000000 . .
H H1A 0.789189 1.105880 0.426119 0.038000 Uiso calc U . R 1.000000 . .
C C2A 0.7572(2) 0.94701(18) 0.36629(11) 0.0271(5) Uani d U . . 1.000000 . .
H H2A 0.765870 0.921280 0.321483 0.033000 Uiso calc U . R 1.000000 . .
C C3A 0.6738(3) 1.1240(2) 0.33820(15) 0.0466(7) Uani d U . . 1.000000 . .
H H3A1 0.702962 1.209725 0.347288 0.070000 Uiso calc U . R 1.000000 . .
H H3A2 0.574178 1.095111 0.347236 0.070000 Uiso calc U . R 1.000000 . .
H H3A3 0.667110 1.094705 0.292738 0.070000 Uiso calc U . R 1.000000 . .
C C4A 0.8717(3) 0.90420(19) 0.41243(12) 0.0351(5) Uani d U . . 1.000000 . .
H H4A1 0.976704 0.941985 0.410110 0.042000 Uiso calc U . R 1.000000 . .
H H4A2 0.864412 0.928601 0.457092 0.042000 Uiso calc U . R 1.000000 . .
C C5A 0.8457(3) 0.7764(2) 0.39778(12) 0.0350(5) Uani d U . . 1.000000 . .
C C6A 0.8189(3) 0.6711(2) 0.38622(12) 0.0350(6) Uani d U . . 1.000000 . .
C C7A 0.9658(3) 0.4747(2) 0.38489(15) 0.0484(7) Uani d U . . 1.000000 . .
H H7A1 1.020123 0.505394 0.354081 0.073000 Uiso calc U . R 1.000000 . .
H H7A2 0.948199 0.389582 0.377780 0.073000 Uiso calc U . R 1.000000 . .
H H7A3 1.027598 0.509974 0.428940 0.073000 Uiso calc U . R 1.000000 . .
C C8A 0.6773(3) 0.4615(2) 0.43405(14) 0.0480(7) Uani d U . . 1.000000 . .
H H8A1 0.741249 0.498796 0.477500 0.072000 Uiso calc U . R 1.000000 . .
H H8A2 0.656847 0.376275 0.428808 0.072000 Uiso calc U . R 1.000000 . .
H H8A3 0.580319 0.483043 0.427822 0.072000 Uiso calc U . R 1.000000 . .
C C9A 0.6580(3) 0.4475(2) 0.29005(13) 0.0468(7) Uani d U . . 1.000000 . .
H H9A1 0.557170 0.462245 0.286330 0.070000 Uiso calc U . R 1.000000 . .
H H9A2 0.646120 0.363007 0.280730 0.070000 Uiso calc U . R 1.000000 . .
H H9A3 0.706933 0.483733 0.259214 0.070000 Uiso calc U . R 1.000000 . .
C C11A 0.9549(2) 1.13773(17) 0.37635(11) 0.0297(5) Uani d U . . 1.000000 . .
C C12A 0.9963(3) 1.1242(2) 0.31870(13) 0.0442(6) Uani d U . . 1.000000 . .
H H12A 0.922510 1.080623 0.280391 0.053000 Uiso calc U . R 1.000000 . .
C C13A 1.1447(4) 1.1739(3) 0.31646(17) 0.0623(8) Uani d U . . 1.000000 . .
H H13A 1.172055 1.164318 0.276509 0.075000 Uiso calc U . R 1.000000 . .
C C14A 1.2534(3) 1.2371(3) 0.3717(2) 0.0666(9) Uani d U . . 1.000000 . .
H H14A 1.355225 1.270878 0.369768 0.080000 Uiso calc U . R 1.000000 . .
C C15A 1.2139(3) 1.2508(2) 0.42893(17) 0.0578(8) Uani d U . . 1.000000 . .
H H15A 1.288149 1.293970 0.467205 0.069000 Uiso calc U . R 1.000000 . .
C C16A 1.0648(3) 1.2013(2) 0.43103(13) 0.0400(6) Uani d U . . 1.000000 . .
H H16A 1.037825 1.211565 0.471046 0.048000 Uiso calc U . R 1.000000 . .
B B1A 0.5899(3) 0.8858(2) 0.36989(12) 0.0268(5) Uani d U . D 1.000000 . .
O O1A 0.5535(5) 0.8921(4) 0.4285(2) 0.0293(10) Uani d U P D 0.740(12) A 1
O O2A 0.4750(6) 0.8225(5) 0.3190(3) 0.0362(14) Uani d U P D 0.740(12) A 1
C C21A 0.3878(6) 0.8395(4) 0.4145(3) 0.0328(12) Uani d U P D 0.740(12) A 1
C C22A 0.3535(7) 0.7616(6) 0.3463(3) 0.040(2) Uani d U P D 0.740(12) A 1
C C23A 0.3119(5) 0.9400(4) 0.4135(4) 0.0541(16) Uani d U P D 0.740(12) A 1
H H23A 0.355848 0.997171 0.454234 0.081000 Uiso calc U P R 0.740(12) A 1
H H23B 0.201629 0.909257 0.408087 0.081000 Uiso calc U P R 0.740(12) A 1
H H23C 0.329704 0.977902 0.377599 0.081000 Uiso calc U P R 0.740(12) A 1
C C24A 0.3549(6) 0.7762(6) 0.4675(3) 0.0507(14) Uani d U P D 0.740(12) A 1
H H24A 0.414746 0.718846 0.471314 0.076000 Uiso calc U P R 0.740(12) A 1
H H24B 0.245620 0.735951 0.457122 0.076000 Uiso calc U P R 0.740(12) A 1
H H24C 0.383105 0.832822 0.508339 0.076000 Uiso calc U P R 0.740(12) A 1
C C25A 0.2011(7) 0.7518(7) 0.3010(4) 0.058(2) Uani d U P D 0.740(12) A 1
H H25A 0.193008 0.830124 0.295700 0.087000 Uiso calc U P R 0.740(12) A 1
H H25B 0.118136 0.714702 0.319034 0.087000 Uiso calc U P R 0.740(12) A 1
H H25C 0.193296 0.704321 0.259035 0.087000 Uiso calc U P R 0.740(12) A 1
C C26A 0.3757(9) 0.6393(6) 0.3478(4) 0.0470(17) Uani d U P D 0.740(12) A 1
H H26A 0.370154 0.599859 0.304100 0.070000 Uiso calc U P R 0.740(12) A 1
H H26B 0.295182 0.593816 0.364137 0.070000 Uiso calc U P R 0.740(12) A 1
H H26C 0.475995 0.646028 0.376090 0.070000 Uiso calc U P R 0.740(12) A 1
O O1C 0.5255(14) 0.9137(11) 0.4179(6) 0.028(3) Uani d U P D 0.260(12) A 2
O O2C 0.4885(16) 0.7971(12) 0.3210(7) 0.021(3) Uani d U P D 0.260(12) A 2
C C21C 0.3612(15) 0.8535(11) 0.3970(7) 0.032(4) Uani d U P D 0.260(12) A 2
C C22C 0.3563(19) 0.7470(14) 0.3449(8) 0.030(5) Uani d U P D 0.260(12) A 2
C C23C 0.2763(17) 0.9387(10) 0.3723(10) 0.050(4) Uani d U P D 0.260(12) A 2
H H23D 0.314663 1.014324 0.402582 0.075000 Uiso calc U P R 0.260(12) A 2
H H23E 0.166636 0.907836 0.368315 0.075000 Uiso calc U P R 0.260(12) A 2
H H23F 0.292732 0.949128 0.329985 0.075000 Uiso calc U P R 0.260(12) A 2
C C24C 0.313(2) 0.8174(16) 0.4559(7) 0.053(4) Uani d U P D 0.260(12) A 2
H H24D 0.380085 0.772970 0.475524 0.080000 Uiso calc U P R 0.260(12) A 2
H H24E 0.206874 0.768632 0.442764 0.080000 Uiso calc U P R 0.260(12) A 2
H H24F 0.320536 0.887498 0.487348 0.080000 Uiso calc U P R 0.260(12) A 2
C C25C 0.2089(18) 0.7100(16) 0.2917(9) 0.040(4) Uani d U P D 0.260(12) A 2
H H25D 0.202068 0.773732 0.268441 0.061000 Uiso calc U P R 0.260(12) A 2
H H25E 0.121168 0.692140 0.310585 0.061000 Uiso calc U P R 0.260(12) A 2
H H25F 0.208305 0.640322 0.261618 0.061000 Uiso calc U P R 0.260(12) A 2
C C26C 0.393(3) 0.6434(15) 0.3723(10) 0.044(5) Uani d U P D 0.260(12) A 2
H H26D 0.410137 0.587950 0.338352 0.066000 Uiso calc U P R 0.260(12) A 2
H H26E 0.307564 0.604375 0.388172 0.066000 Uiso calc U P R 0.260(12) A 2
H H26F 0.485913 0.671549 0.407851 0.066000 Uiso calc U P R 0.260(12) A 2
Si Si1B 0.45295(7) 0.10591(5) 0.12284(3) 0.02876(16) Uani d . . . 1.000000 . .
C C1B 0.4522(2) 0.67135(18) 0.11492(12) 0.0309(5) Uani d U . . 1.000000 . .
H H1B 0.407563 0.662467 0.067692 0.037000 Uiso calc U . R 1.000000 . .
C C3B 0.3700(3) 0.7456(2) 0.14931(13) 0.0397(6) Uani d U . . 1.000000 . .
H H3B1 0.407927 0.754794 0.196019 0.060000 Uiso calc U . R 1.000000 . .
H H3B2 0.259824 0.707523 0.136476 0.060000 Uiso calc U . R 1.000000 . .
H H3B3 0.388926 0.822782 0.137706 0.060000 Uiso calc U . R 1.000000 . .
C C4B 0.4867(3) 0.46894(19) 0.08372(12) 0.0351(5) Uani d U . . 1.000000 . .
H H4B1 0.425009 0.458192 0.038999 0.042000 Uiso calc U . R 1.000000 . .
H H4B2 0.593645 0.509403 0.085305 0.042000 Uiso calc U . R 1.000000 . .
C C5B 0.4825(3) 0.3528(2) 0.09947(12) 0.0346(5) Uani d U . . 1.000000 . .
C C6B 0.4743(2) 0.25636(19) 0.11079(11) 0.0315(5) Uani d U . . 1.000000 . .
C C7B 0.6451(3) 0.0786(2) 0.14159(12) 0.0361(6) Uani d U . . 1.000000 . .
H H7B1 0.691181 0.087710 0.105182 0.054000 Uiso calc U . R 1.000000 . .
H H7B2 0.634996 -0.001117 0.149191 0.054000 Uiso calc U . R 1.000000 . .
H H7B3 0.710496 0.134814 0.180277 0.054000 Uiso calc U . R 1.000000 . .
C C8B 0.3611(3) 0.0869(2) 0.19056(12) 0.0376(6) Uani d U . . 1.000000 . .
H H8B1 0.415531 0.150491 0.227778 0.056000 Uiso calc U . R 1.000000 . .
H H8B2 0.365340 0.011682 0.202398 0.056000 Uiso calc U . R 1.000000 . .
H H8B3 0.254095 0.088651 0.177194 0.056000 Uiso calc U . R 1.000000 . .
C C9B 0.3282(3) 0.0066(2) 0.04658(13) 0.0492(7) Uani d U . . 1.000000 . .
H H9B1 0.224429 0.016497 0.040123 0.074000 Uiso calc U . R 1.000000 . .
H H9B2 0.324975 -0.074782 0.049408 0.074000 Uiso calc U . R 1.000000 . .
H H9B3 0.369541 0.025782 0.010181 0.074000 Uiso calc U . R 1.000000 . .
C C11B 0.6214(2) 0.73355(17) 0.12786(11) 0.0294(5) Uani d U . . 1.000000 . .
C C12B 0.6833(3) 0.7651(2) 0.07813(13) 0.0388(6) Uani d U . . 1.000000 . .
H H12B 0.620121 0.747793 0.035454 0.047000 Uiso calc U . R 1.000000 . .
C C13B 0.8400(3) 0.8229(2) 0.09068(17) 0.0564(8) Uani d U . . 1.000000 . .
H H13B 0.883480 0.844452 0.056684 0.068000 Uiso calc U . R 1.000000 . .
C C14B 0.9306(3) 0.8482(2) 0.15393(18) 0.0592(8) Uani d U . . 1.000000 . .
H H14B 1.036460 0.887037 0.162981 0.071000 Uiso calc U . R 1.000000 . .
C C15B 0.8680(3) 0.8175(2) 0.20269(16) 0.0529(7) Uani d U . . 1.000000 . .
H H15B 0.930045 0.835829 0.245610 0.063000 Uiso calc U . R 1.000000 . .
C C16B 0.7160(3) 0.7604(2) 0.18994(13) 0.0399(6) Uani d U . . 1.000000 . .
H H16B 0.674216 0.738679 0.224298 0.048000 Uiso calc U . R 1.000000 . .
C C2B 0.4268(2) 0.54702(17) 0.12869(11) 0.0269(5) Uani d U . D 1.000000 . .
H H2B 0.490362 0.554651 0.173283 0.032000 Uiso calc U . R 1.000000 B 1
B B1B 0.2560(7) 0.4877(10) 0.1289(5) 0.028(2) Uani d U P D 0.737(6) C 1
O O1B 0.2071(4) 0.4549(3) 0.17837(18) 0.0352(8) Uani d U P D 0.737(6) C 1
O O2B 0.1415(3) 0.4607(3) 0.07130(17) 0.0309(7) Uani d U P D 0.737(6) C 1
C C21B 0.0514(4) 0.3799(4) 0.15280(18) 0.0381(10) Uani d U P D 0.737(6) C 1
C C22B -0.0022(4) 0.4200(3) 0.08950(18) 0.0381(10) Uani d U P D 0.737(6) C 1
C C23B -0.0418(12) 0.3966(9) 0.2016(5) 0.0541(19) Uani d U P D 0.737(6) C 1
H H23G 0.000291 0.369817 0.240441 0.081000 Uiso calc U P R 0.737(6) C 1
H H23H -0.148416 0.351064 0.182956 0.081000 Uiso calc U P R 0.737(6) C 1
H H23I -0.037433 0.479654 0.212991 0.081000 Uiso calc U P R 0.737(6) C 1
C C24B 0.0673(5) 0.2544(3) 0.1409(3) 0.0490(12) Uani d U P D 0.737(6) C 1
H H24G 0.122125 0.244831 0.107236 0.073000 Uiso calc U P R 0.737(6) C 1
H H24H -0.034657 0.199006 0.126996 0.073000 Uiso calc U P R 0.737(6) C 1
H H24I 0.124493 0.239233 0.180821 0.073000 Uiso calc U P R 0.737(6) C 1
C C25B -0.1126(12) 0.3234(11) 0.0354(5) 0.055(3) Uani d U P D 0.737(6) C 1
H H25G -0.139227 0.355476 -0.003284 0.083000 Uiso calc U P R 0.737(6) C 1
H H25H -0.205605 0.291765 0.048839 0.083000 Uiso calc U P R 0.737(6) C 1
H H25I -0.063811 0.260799 0.025787 0.083000 Uiso calc U P R 0.737(6) C 1
C C26B -0.0657(6) 0.5261(4) 0.0998(3) 0.0523(14) Uani d U P D 0.737(6) C 1
H H26G 0.003807 0.584792 0.136578 0.078000 Uiso calc U P R 0.737(6) C 1
H H26H -0.166670 0.501820 0.108403 0.078000 Uiso calc U P R 0.737(6) C 1
H H26I -0.074979 0.559738 0.060975 0.078000 Uiso calc U P R 0.737(6) C 1
B B1D 0.2489(17) 0.483(3) 0.1171(11) 0.013(4) Uani d U P D 0.263(6) C 2
O O1D 0.1541(9) 0.4127(7) 0.0664(4) 0.0249(19) Uani d U P D 0.263(6) C 2
O O2D 0.1859(10) 0.4946(8) 0.1714(5) 0.029(2) Uani d U P D 0.263(6) C 2
C C21D 0.0177(9) 0.3520(8) 0.0837(4) 0.031(2) Uani d U P D 0.263(6) C 2
C C22D 0.0204(10) 0.4357(8) 0.1445(5) 0.035(3) Uani d U P D 0.263(6) C 2
C C23D 0.0441(13) 0.2345(8) 0.0936(7) 0.048(3) Uani d U P D 0.263(6) C 2
H H23J 0.044011 0.188543 0.052306 0.073000 Uiso calc U P R 0.263(6) C 2
H H23K -0.037729 0.192142 0.110465 0.073000 Uiso calc U P R 0.263(6) C 2
H H23L 0.143042 0.247242 0.124388 0.073000 Uiso calc U P R 0.263(6) C 2
C C24D -0.117(3) 0.338(3) 0.0265(13) 0.045(6) Uani d U P D 0.263(6) C 2
H H24J -0.123639 0.414956 0.018384 0.068000 Uiso calc U P R 0.263(6) C 2
H H24K -0.211992 0.297432 0.036055 0.068000 Uiso calc U P R 0.263(6) C 2
H H24L -0.102470 0.291548 -0.011775 0.068000 Uiso calc U P R 0.263(6) C 2
C C25D -0.056(2) 0.5330(14) 0.1351(9) 0.074(5) Uani d U P D 0.263(6) C 2
H H25J -0.042182 0.583333 0.177043 0.110000 Uiso calc U P R 0.263(6) C 2
H H25K -0.165769 0.499134 0.115224 0.110000 Uiso calc U P R 0.263(6) C 2
H H25L -0.010150 0.579515 0.107063 0.110000 Uiso calc U P R 0.263(6) C 2
C C26D -0.032(4) 0.373(3) 0.1961(14) 0.072(9) Uani d U P D 0.263(6) C 2
H H26J 0.018480 0.310805 0.201676 0.108000 Uiso calc U P R 0.263(6) C 2
H H26K -0.143348 0.339520 0.182538 0.108000 Uiso calc U P R 0.263(6) C 2
H H26L -0.005351 0.429564 0.237014 0.108000 Uiso calc U P R 0.263(6) C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6A Si1A C9A . . 108.72(12) ?
C6A Si1A C7A . . 107.50(11) ?
C9A Si1A C7A . . 111.15(13) ?
C6A Si1A C8A . . 107.87(12) ?
C9A Si1A C8A . . 110.86(13) ?
C7A Si1A C8A . . 110.60(13) ?
C3A C1A C11A . . 112.14(19) ?
C3A C1A C2A . . 111.82(19) ?
C11A C1A C2A . . 111.53(17) ?
C3A C1A H1A . . 107.000000 ?
C11A C1A H1A . . 107.000000 ?
C2A C1A H1A . . 107.000000 ?
C4A C2A C1A . . 111.52(18) ?
C4A C2A B1A . . 108.75(18) ?
C1A C2A B1A . . 112.73(17) ?
C4A C2A H2A . . 107.900000 ?
C1A C2A H2A . . 107.900000 ?
B1A C2A H2A . . 107.900000 ?
C1A C3A H3A1 . . 109.500000 ?
C1A C3A H3A2 . . 109.500000 ?
H3A1 C3A H3A2 . . 109.500000 ?
C1A C3A H3A3 . . 109.500000 ?
H3A1 C3A H3A3 . . 109.500000 ?
H3A2 C3A H3A3 . . 109.500000 ?
C5A C4A C2A . . 112.9(2) ?
C5A C4A H4A1 . . 109.000000 ?
C2A C4A H4A1 . . 109.000000 ?
C5A C4A H4A2 . . 109.000000 ?
C2A C4A H4A2 . . 109.000000 ?
H4A1 C4A H4A2 . . 107.800000 ?
C6A C5A C4A . . 177.5(2) ?
C5A C6A Si1A . . 177.0(2) ?
Si1A C7A H7A1 . . 109.500000 ?
Si1A C7A H7A2 . . 109.500000 ?
H7A1 C7A H7A2 . . 109.500000 ?
Si1A C7A H7A3 . . 109.500000 ?
H7A1 C7A H7A3 . . 109.500000 ?
H7A2 C7A H7A3 . . 109.500000 ?
Si1A C8A H8A1 . . 109.500000 ?
Si1A C8A H8A2 . . 109.500000 ?
H8A1 C8A H8A2 . . 109.500000 ?
Si1A C8A H8A3 . . 109.500000 ?
H8A1 C8A H8A3 . . 109.500000 ?
H8A2 C8A H8A3 . . 109.500000 ?
Si1A C9A H9A1 . . 109.500000 ?
Si1A C9A H9A2 . . 109.500000 ?
H9A1 C9A H9A2 . . 109.500000 ?
Si1A C9A H9A3 . . 109.500000 ?
H9A1 C9A H9A3 . . 109.500000 ?
H9A2 C9A H9A3 . . 109.500000 ?
C16A C11A C12A . . 118.4(2) ?
C16A C11A C1A . . 120.3(2) ?
C12A C11A C1A . . 121.3(2) ?
C11A C12A C13A . . 120.2(3) ?
C11A C12A H12A . . 119.900000 ?
C13A C12A H12A . . 119.900000 ?
C14A C13A C12A . . 120.7(3) ?
C14A C13A H13A . . 119.700000 ?
C12A C13A H13A . . 119.700000 ?
C15A C14A C13A . . 119.6(3) ?
C15A C14A H14A . . 120.200000 ?
C13A C14A H14A . . 120.200000 ?
C14A C15A C16A . . 119.7(3) ?
C14A C15A H15A . . 120.200000 ?
C16A C15A H15A . . 120.200000 ?
C11A C16A C15A . . 121.5(3) ?
C11A C16A H16A . . 119.300000 ?
C15A C16A H16A . . 119.300000 ?
O2A B1A O1A . . 114.8(4) ?
O1C B1A O2C . . 111.5(9) ?
O1C B1A C2A . . 125.6(5) ?
O2A B1A C2A . . 125.1(3) ?
O1A B1A C2A . . 120.0(3) ?
O2C B1A C2A . . 122.8(7) ?
B1A O1A C21A . . 106.3(3) ?
B1A O2A C22A . . 106.0(5) ?
O1A C21A C24A . . 108.6(4) ?
O1A C21A C23A . . 106.8(4) ?
C24A C21A C23A . . 110.2(4) ?
O1A C21A C22A . . 102.1(4) ?
C24A C21A C22A . . 116.1(4) ?
C23A C21A C22A . . 112.2(5) ?
O2A C22A C25A . . 107.8(6) ?
O2A C22A C26A . . 106.0(5) ?
C25A C22A C26A . . 109.6(5) ?
O2A C22A C21A . . 102.9(4) ?
C25A C22A C21A . . 116.1(5) ?
C26A C22A C21A . . 113.5(6) ?
C21A C23A H23A . . 109.500000 ?
C21A C23A H23B . . 109.500000 ?
H23A C23A H23B . . 109.500000 ?
C21A C23A H23C . . 109.500000 ?
H23A C23A H23C . . 109.500000 ?
H23B C23A H23C . . 109.500000 ?
C21A C24A H24A . . 109.500000 ?
C21A C24A H24B . . 109.500000 ?
H24A C24A H24B . . 109.500000 ?
C21A C24A H24C . . 109.500000 ?
H24A C24A H24C . . 109.500000 ?
H24B C24A H24C . . 109.500000 ?
C22A C25A H25A . . 109.500000 ?
C22A C25A H25B . . 109.500000 ?
H25A C25A H25B . . 109.500000 ?
C22A C25A H25C . . 109.500000 ?
H25A C25A H25C . . 109.500000 ?
H25B C25A H25C . . 109.500000 ?
C22A C26A H26A . . 109.500000 ?
C22A C26A H26B . . 109.500000 ?
H26A C26A H26B . . 109.500000 ?
C22A C26A H26C . . 109.500000 ?
H26A C26A H26C . . 109.500000 ?
H26B C26A H26C . . 109.500000 ?
B1A O1C C21C . . 108.4(9) ?
B1A O2C C22C . . 108.1(11) ?
O1C C21C C23C . . 108.2(10) ?
O1C C21C C24C . . 107.2(10) ?
C23C C21C C24C . . 110.4(10) ?
O1C C21C C22C . . 102.1(10) ?
C23C C21C C22C . . 115.2(10) ?
C24C C21C C22C . . 113.0(11) ?
O2C C22C C25C . . 111.6(13) ?
O2C C22C C26C . . 105.3(14) ?
C25C C22C C26C . . 112.1(13) ?
O2C C22C C21C . . 100.4(11) ?
C25C C22C C21C . . 112.4(12) ?
C26C C22C C21C . . 114.3(13) ?
C21C C23C H23D . . 109.500000 ?
C21C C23C H23E . . 109.500000 ?
H23D C23C H23E . . 109.500000 ?
C21C C23C H23F . . 109.500000 ?
H23D C23C H23F . . 109.500000 ?
H23E C23C H23F . . 109.500000 ?
C21C C24C H24D . . 109.500000 ?
C21C C24C H24E . . 109.500000 ?
H24D C24C H24E . . 109.500000 ?
C21C C24C H24F . . 109.500000 ?
H24D C24C H24F . . 109.500000 ?
H24E C24C H24F . . 109.500000 ?
C22C C25C H25D . . 109.500000 ?
C22C C25C H25E . . 109.500000 ?
H25D C25C H25E . . 109.500000 ?
C22C C25C H25F . . 109.500000 ?
H25D C25C H25F . . 109.500000 ?
H25E C25C H25F . . 109.500000 ?
C22C C26C H26D . . 109.500000 ?
C22C C26C H26E . . 109.500000 ?
H26D C26C H26E . . 109.500000 ?
C22C C26C H26F . . 109.500000 ?
H26D C26C H26F . . 109.500000 ?
H26E C26C H26F . . 109.500000 ?
C6B Si1B C7B . . 108.94(10) ?
C6B Si1B C8B . . 108.80(11) ?
C7B Si1B C8B . . 110.51(11) ?
C6B Si1B C9B . . 107.39(11) ?
C7B Si1B C9B . . 110.91(12) ?
C8B Si1B C9B . . 110.20(12) ?
C3B C1B C11B . . 111.15(18) ?
C3B C1B C2B . . 113.63(19) ?
C11B C1B C2B . . 112.02(18) ?
C3B C1B H1B . . 106.500000 ?
C11B C1B H1B . . 106.500000 ?
C2B C1B H1B . . 106.500000 ?
C1B C3B H3B1 . . 109.500000 ?
C1B C3B H3B2 . . 109.500000 ?
H3B1 C3B H3B2 . . 109.500000 ?
C1B C3B H3B3 . . 109.500000 ?
H3B1 C3B H3B3 . . 109.500000 ?
H3B2 C3B H3B3 . . 109.500000 ?
C5B C4B C2B . . 114.1(2) ?
C5B C4B H4B1 . . 108.700000 ?
C2B C4B H4B1 . . 108.700000 ?
C5B C4B H4B2 . . 108.700000 ?
C2B C4B H4B2 . . 108.700000 ?
H4B1 C4B H4B2 . . 107.600000 ?
C6B C5B C4B . . 177.7(3) ?
C5B C6B Si1B . . 176.3(2) ?
Si1B C7B H7B1 . . 109.500000 ?
Si1B C7B H7B2 . . 109.500000 ?
H7B1 C7B H7B2 . . 109.500000 ?
Si1B C7B H7B3 . . 109.500000 ?
H7B1 C7B H7B3 . . 109.500000 ?
H7B2 C7B H7B3 . . 109.500000 ?
Si1B C8B H8B1 . . 109.500000 ?
Si1B C8B H8B2 . . 109.500000 ?
H8B1 C8B H8B2 . . 109.500000 ?
Si1B C8B H8B3 . . 109.500000 ?
H8B1 C8B H8B3 . . 109.500000 ?
H8B2 C8B H8B3 . . 109.500000 ?
Si1B C9B H9B1 . . 109.500000 ?
Si1B C9B H9B2 . . 109.500000 ?
H9B1 C9B H9B2 . . 109.500000 ?
Si1B C9B H9B3 . . 109.500000 ?
H9B1 C9B H9B3 . . 109.500000 ?
H9B2 C9B H9B3 . . 109.500000 ?
C12B C11B C16B . . 118.9(2) ?
C12B C11B C1B . . 120.5(2) ?
C16B C11B C1B . . 120.6(2) ?
C11B C12B C13B . . 120.0(3) ?
C11B C12B H12B . . 120.000000 ?
C13B C12B H12B . . 120.000000 ?
C14B C13B C12B . . 119.0(3) ?
C14B C13B H13B . . 120.500000 ?
C12B C13B H13B . . 120.500000 ?
C15B C14B C13B . . 120.4(3) ?
C15B C14B H14B . . 119.800000 ?
C13B C14B H14B . . 119.800000 ?
C14B C15B C16B . . 120.1(3) ?
C14B C15B H15B . . 119.900000 ?
C16B C15B H15B . . 119.900000 ?
C15B C16B C11B . . 121.5(3) ?
C15B C16B H16B . . 119.200000 ?
C11B C16B H16B . . 119.200000 ?
C4B C2B C1B . . 111.49(18) ?
C4B C2B B1B . . 111.6(4) ?
C1B C2B B1B . . 113.9(5) ?
C4B C2B B1D . . 105.7(8) ?
C1B C2B B1D . . 111.8(13) ?
C4B C2B H2B . . 106.400000 ?
C1B C2B H2B . . 106.400000 ?
B1B C2B H2B . . 106.400000 ?
O1B B1B O2B . . 114.1(4) ?
O1B B1B C2B . . 126.7(7) ?
O2B B1B C2B . . 119.1(7) ?
B1B O1B C21B . . 107.2(4) ?
B1B O2B C22B . . 105.1(4) ?
O1B C21B C23B . . 109.6(5) ?
O1B C21B C24B . . 105.6(3) ?
C23B C21B C24B . . 111.3(4) ?
O1B C21B C22B . . 102.6(3) ?
C23B C21B C22B . . 114.7(5) ?
C24B C21B C22B . . 112.3(4) ?
O2B C22B C25B . . 109.3(6) ?
O2B C22B C26B . . 106.3(3) ?
C25B C22B C26B . . 111.0(5) ?
O2B C22B C21B . . 102.4(3) ?
C25B C22B C21B . . 114.5(6) ?
C26B C22B C21B . . 112.5(4) ?
C21B C23B H23G . . 109.500000 ?
C21B C23B H23H . . 109.500000 ?
H23G C23B H23H . . 109.500000 ?
C21B C23B H23I . . 109.500000 ?
H23G C23B H23I . . 109.500000 ?
H23H C23B H23I . . 109.500000 ?
C21B C24B H24G . . 109.500000 ?
C21B C24B H24H . . 109.500000 ?
H24G C24B H24H . . 109.500000 ?
C21B C24B H24I . . 109.500000 ?
H24G C24B H24I . . 109.500000 ?
H24H C24B H24I . . 109.500000 ?
C22B C25B H25G . . 109.500000 ?
C22B C25B H25H . . 109.500000 ?
H25G C25B H25H . . 109.500000 ?
C22B C25B H25I . . 109.500000 ?
H25G C25B H25I . . 109.500000 ?
H25H C25B H25I . . 109.500000 ?
C22B C26B H26G . . 109.500000 ?
C22B C26B H26H . . 109.500000 ?
H26G C26B H26H . . 109.500000 ?
C22B C26B H26I . . 109.500000 ?
H26G C26B H26I . . 109.500000 ?
H26H C26B H26I . . 109.500000 ?
O1D B1D O2D . . 113.3(9) ?
O1D B1D C2B . . 129.6(13) ?
O2D B1D C2B . . 116.7(13) ?
B1D O1D C21D . . 109.5(10) ?
B1D O2D C22D . . 104.0(9) ?
O1D C21D C23D . . 104.7(7) ?
O1D C21D C24D . . 106.5(15) ?
C23D C21D C24D . . 111.6(14) ?
O1D C21D C22D . . 101.9(6) ?
C23D C21D C22D . . 115.6(9) ?
C24D C21D C22D . . 115.0(15) ?
O2D C22D C25D . . 105.6(9) ?
O2D C22D C21D . . 103.0(7) ?
C25D C22D C21D . . 116.8(11) ?
O2D C22D C26D . . 106.3(15) ?
C25D C22D C26D . . 110.5(14) ?
C21D C22D C26D . . 113.5(14) ?
C21D C23D H23J . . 109.500000 ?
C21D C23D H23K . . 109.500000 ?
H23J C23D H23K . . 109.500000 ?
C21D C23D H23L . . 109.500000 ?
H23J C23D H23L . . 109.500000 ?
H23K C23D H23L . . 109.500000 ?
C21D C24D H24J . . 109.500000 ?
C21D C24D H24K . . 109.500000 ?
H24J C24D H24K . . 109.500000 ?
C21D C24D H24L . . 109.500000 ?
H24J C24D H24L . . 109.500000 ?
H24K C24D H24L . . 109.500000 ?
C22D C25D H25J . . 109.500000 ?
C22D C25D H25K . . 109.500000 ?
H25J C25D H25K . . 109.500000 ?
C22D C25D H25L . . 109.500000 ?
H25J C25D H25L . . 109.500000 ?
H25K C25D H25L . . 109.500000 ?
C22D C26D H26J . . 109.500000 ?
C22D C26D H26K . . 109.500000 ?
H26J C26D H26K . . 109.500000 ?
C22D C26D H26L . . 109.500000 ?
H26J C26D H26L . . 109.500000 ?
H26K C26D H26L . . 109.500000 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1A C6A . 1.833(2) ?
Si1A C9A . 1.858(3) ?
Si1A C7A . 1.859(3) ?
Si1A C8A . 1.862(3) ?
C1A C3A . 1.518(3) ?
C1A C11A . 1.524(3) ?
C1A C2A . 1.537(3) ?
C1A H1A . 1.000000 ?
C2A C4A . 1.531(3) ?
C2A B1A . 1.581(3) ?
C2A H2A . 1.000000 ?
C3A H3A1 . 0.980000 ?
C3A H3A2 . 0.980000 ?
C3A H3A3 . 0.980000 ?
C4A C5A . 1.471(3) ?
C4A H4A1 . 0.990000 ?
C4A H4A2 . 0.990000 ?
C5A C6A . 1.207(3) ?
C7A H7A1 . 0.980000 ?
C7A H7A2 . 0.980000 ?
C7A H7A3 . 0.980000 ?
C8A H8A1 . 0.980000 ?
C8A H8A2 . 0.980000 ?
C8A H8A3 . 0.980000 ?
C9A H9A1 . 0.980000 ?
C9A H9A2 . 0.980000 ?
C9A H9A3 . 0.980000 ?
C11A C16A . 1.378(3) ?
C11A C12A . 1.379(3) ?
C12A C13A . 1.383(4) ?
C12A H12A . 0.950000 ?
C13A C14A . 1.380(5) ?
C13A H13A . 0.950000 ?
C14A C15A . 1.363(5) ?
C14A H14A . 0.950000 ?
C15A C16A . 1.387(4) ?
C15A H15A . 0.950000 ?
C16A H16A . 0.950000 ?
B1A O1C . 1.341(11) ?
B1A O2A . 1.350(5) ?
B1A O1A . 1.376(5) ?
B1A O2C . 1.391(12) ?
O1A C21A . 1.469(5) ?
O2A C22A . 1.476(6) ?
C21A C24A . 1.509(6) ?
C21A C23A . 1.529(6) ?
C21A C22A . 1.556(7) ?
C22A C25A . 1.511(6) ?
C22A C26A . 1.530(7) ?
C23A H23A . 0.980000 ?
C23A H23B . 0.980000 ?
C23A H23C . 0.980000 ?
C24A H24A . 0.980000 ?
C24A H24B . 0.980000 ?
C24A H24C . 0.980000 ?
C25A H25A . 0.980000 ?
C25A H25B . 0.980000 ?
C25A H25C . 0.980000 ?
C26A H26A . 0.980000 ?
C26A H26B . 0.980000 ?
C26A H26C . 0.980000 ?
O1C C21C . 1.469(13) ?
O2C C22C . 1.466(14) ?
C21C C23C . 1.517(12) ?
C21C C24C . 1.525(12) ?
C21C C22C . 1.562(14) ?
C22C C25C . 1.520(13) ?
C22C C26C . 1.528(14) ?
C23C H23D . 0.980000 ?
C23C H23E . 0.980000 ?
C23C H23F . 0.980000 ?
C24C H24D . 0.980000 ?
C24C H24E . 0.980000 ?
C24C H24F . 0.980000 ?
C25C H25D . 0.980000 ?
C25C H25E . 0.980000 ?
C25C H25F . 0.980000 ?
C26C H26D . 0.980000 ?
C26C H26E . 0.980000 ?
C26C H26F . 0.980000 ?
Si1B C6B . 1.832(2) ?
Si1B C7B . 1.858(2) ?
Si1B C8B . 1.859(2) ?
Si1B C9B . 1.867(3) ?
C1B C3B . 1.512(3) ?
C1B C11B . 1.522(3) ?
C1B C2B . 1.537(3) ?
C1B H1B . 1.000000 ?
C3B H3B1 . 0.980000 ?
C3B H3B2 . 0.980000 ?
C3B H3B3 . 0.980000 ?
C4B C5B . 1.474(3) ?
C4B C2B . 1.528(3) ?
C4B H4B1 . 0.990000 ?
C4B H4B2 . 0.990000 ?
C5B C6B . 1.206(3) ?
C7B H7B1 . 0.980000 ?
C7B H7B2 . 0.980000 ?
C7B H7B3 . 0.980000 ?
C8B H8B1 . 0.980000 ?
C8B H8B2 . 0.980000 ?
C8B H8B3 . 0.980000 ?
C9B H9B1 . 0.980000 ?
C9B H9B2 . 0.980000 ?
C9B H9B3 . 0.980000 ?
C11B C12B . 1.382(3) ?
C11B C16B . 1.390(3) ?
C12B C13B . 1.409(4) ?
C12B H12B . 0.950000 ?
C13B C14B . 1.398(4) ?
C13B H13B . 0.950000 ?
C14B C15B . 1.363(4) ?
C14B H14B . 0.950000 ?
C15B C16B . 1.368(4) ?
C15B H15B . 0.950000 ?
C16B H16B . 0.950000 ?
C2B B1B . 1.582(6) ?
C2B B1D . 1.600(11) ?
C2B H2B . 1.000000 ?
B1B O1B . 1.324(10) ?
B1B O2B . 1.400(10) ?
O1B C21B . 1.458(5) ?
O2B C22B . 1.465(4) ?
C21B C23B . 1.518(8) ?
C21B C24B . 1.535(5) ?
C21B C22B . 1.541(5) ?
C22B C25B . 1.525(9) ?
C22B C26B . 1.526(6) ?
C23B H23G . 0.980000 ?
C23B H23H . 0.980000 ?
C23B H23I . 0.980000 ?
C24B H24G . 0.980000 ?
C24B H24H . 0.980000 ?
C24B H24I . 0.980000 ?
C25B H25G . 0.980000 ?
C25B H25H . 0.980000 ?
C25B H25I . 0.980000 ?
C26B H26G . 0.980000 ?
C26B H26H . 0.980000 ?
C26B H26I . 0.980000 ?
B1D O1D . 1.297(18) ?
B1D O2D . 1.421(18) ?
O1D C21D . 1.459(10) ?
O2D C22D . 1.485(11) ?
C21D C23D . 1.521(11) ?
C21D C24D . 1.523(14) ?
C21D C22D . 1.527(11) ?
C22D C25D . 1.515(13) ?
C22D C26D . 1.531(15) ?
C23D H23J . 0.980000 ?
C23D H23K . 0.980000 ?
C23D H23L . 0.980000 ?
C24D H24J . 0.980000 ?
C24D H24K . 0.980000 ?
C24D H24L . 0.980000 ?
C25D H25J . 0.980000 ?
C25D H25K . 0.980000 ?
C25D H25L . 0.980000 ?
C26D H26J . 0.980000 ?
C26D H26K . 0.980000 ?
C26D H26L . 0.980000 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3A C1A C2A C4A . . . . -175.9(2) ?
C11A C1A C2A C4A . . . . 57.6(3) ?
C3A C1A C2A B1A . . . . -53.2(3) ?
C11A C1A C2A B1A . . . . -179.69(19) ?
C1A C2A C4A C5A . . . . -176.73(19) ?
B1A C2A C4A C5A . . . . 58.3(3) ?
C3A C1A C11A C16A . . . . 121.3(2) ?
C2A C1A C11A C16A . . . . -112.4(2) ?
C3A C1A C11A C12A . . . . -60.5(3) ?
C2A C1A C11A C12A . . . . 65.8(3) ?
C16A C11A C12A C13A . . . . -0.1(4) ?
C1A C11A C12A C13A . . . . -178.3(2) ?
C11A C12A C13A C14A . . . . 0.2(4) ?
C12A C13A C14A C15A . . . . -0.1(5) ?
C13A C14A C15A C16A . . . . -0.2(5) ?
C12A C11A C16A C15A . . . . -0.2(4) ?
C1A C11A C16A C15A . . . . 178.1(2) ?
C14A C15A C16A C11A . . . . 0.3(4) ?
C4A C2A B1A O1C . . . . 75.8(8) ?
C1A C2A B1A O1C . . . . -48.4(8) ?
C4A C2A B1A O2A . . . . -124.5(4) ?
C1A C2A B1A O2A . . . . 111.3(4) ?
C4A C2A B1A O1A . . . . 53.6(4) ?
C1A C2A B1A O1A . . . . -70.6(4) ?
C4A C2A B1A O2C . . . . -106.7(9) ?
C1A C2A B1A O2C . . . . 129.1(9) ?
O2A B1A O1A C21A . . . . -8.3(5) ?
C2A B1A O1A C21A . . . . 173.4(3) ?
O1A B1A O2A C22A . . . . -10.5(6) ?
C2A B1A O2A C22A . . . . 167.7(4) ?
B1A O1A C21A C24A . . . . 145.2(4) ?
B1A O1A C21A C23A . . . . -96.0(4) ?
B1A O1A C21A C22A . . . . 22.0(5) ?
B1A O2A C22A C25A . . . . 146.6(5) ?
B1A O2A C22A C26A . . . . -96.1(5) ?
B1A O2A C22A C21A . . . . 23.4(6) ?
O1A C21A C22A O2A . . . . -27.4(6) ?
C24A C21A C22A O2A . . . . -145.4(5) ?
C23A C21A C22A O2A . . . . 86.7(5) ?
O1A C21A C22A C25A . . . . -144.9(5) ?
C24A C21A C22A C25A . . . . 97.2(7) ?
C23A C21A C22A C25A . . . . -30.8(7) ?
O1A C21A C22A C26A . . . . 86.7(5) ?
C24A C21A C22A C26A . . . . -31.3(6) ?
C23A C21A C22A C26A . . . . -159.2(5) ?
O2C B1A O1C C21C . . . . -9.1(12) ?
C2A B1A O1C C21C . . . . 168.7(6) ?
O1C B1A O2C C22C . . . . -12.0(14) ?
C2A B1A O2C C22C . . . . 170.1(8) ?
B1A O1C C21C C23C . . . . -97.3(11) ?
B1A O1C C21C C24C . . . . 143.6(10) ?
B1A O1C C21C C22C . . . . 24.6(11) ?
B1A O2C C22C C25C . . . . 145.1(12) ?
B1A O2C C22C C26C . . . . -93.1(13) ?
B1A O2C C22C C21C . . . . 25.9(14) ?
O1C C21C C22C O2C . . . . -29.7(13) ?
C23C C21C C22C O2C . . . . 87.3(13) ?
C24C C21C C22C O2C . . . . -144.5(12) ?
O1C C21C C22C C25C . . . . -148.3(13) ?
C23C C21C C22C C25C . . . . -31.3(17) ?
C24C C21C C22C C25C . . . . 96.9(15) ?
O1C C21C C22C C26C . . . . 82.4(15) ?
C23C C21C C22C C26C . . . . -160.6(14) ?
C24C C21C C22C C26C . . . . -32.4(17) ?
C3B C1B C11B C12B . . . . -115.9(2) ?
C2B C1B C11B C12B . . . . 115.8(2) ?
C3B C1B C11B C16B . . . . 63.5(3) ?
C2B C1B C11B C16B . . . . -64.8(3) ?
C16B C11B C12B C13B . . . . 0.4(3) ?
C1B C11B C12B C13B . . . . 179.8(2) ?
C11B C12B C13B C14B . . . . -0.4(4) ?
C12B C13B C14B C15B . . . . -0.1(4) ?
C13B C14B C15B C16B . . . . 0.7(4) ?
C14B C15B C16B C11B . . . . -0.8(4) ?
C12B C11B C16B C15B . . . . 0.3(4) ?
C1B C11B C16B C15B . . . . -179.2(2) ?
C5B C4B C2B C1B . . . . 173.08(19) ?
C5B C4B C2B B1B . . . . -58.3(6) ?
C5B C4B C2B B1D . . . . -65.2(13) ?
C3B C1B C2B C4B . . . . 169.4(2) ?
C11B C1B C2B C4B . . . . -63.6(3) ?
C3B C1B C2B B1B . . . . 42.0(5) ?
C11B C1B C2B B1B . . . . 169.0(4) ?
C3B C1B C2B B1D . . . . 51.3(8) ?
C11B C1B C2B B1D . . . . 178.3(8) ?
C4B C2B B1B O1B . . . . 115.8(10) ?
C1B C2B B1B O1B . . . . -116.8(10) ?
C4B C2B B1B O2B . . . . -61.1(10) ?
C1B C2B B1B O2B . . . . 66.2(9) ?
O2B B1B O1B C21B . . . . 10.8(10) ?
C2B B1B O1B C21B . . . . -166.3(8) ?
O1B B1B O2B C22B . . . . 8.8(10) ?
C2B B1B O2B C22B . . . . -173.9(7) ?
B1B O1B C21B C23B . . . . -146.8(8) ?
B1B O1B C21B C24B . . . . 93.2(7) ?
B1B O1B C21B C22B . . . . -24.5(7) ?
B1B O2B C22B C25B . . . . -144.9(8) ?
B1B O2B C22B C26B . . . . 95.2(7) ?
B1B O2B C22B C21B . . . . -23.0(6) ?
O1B C21B C22B O2B . . . . 28.7(4) ?
C23B C21B C22B O2B . . . . 147.5(5) ?
C24B C21B C22B O2B . . . . -84.1(3) ?
O1B C21B C22B C25B . . . . 147.0(6) ?
C23B C21B C22B C25B . . . . -94.3(8) ?
C24B C21B C22B C25B . . . . 34.1(7) ?
O1B C21B C22B C26B . . . . -85.1(4) ?
C23B C21B C22B C26B . . . . 33.7(6) ?
C24B C21B C22B C26B . . . . 162.1(3) ?
C4B C2B B1D O1D . . . . -26.(4) ?
C1B C2B B1D O1D . . . . 95.(3) ?
C4B C2B B1D O2D . . . . 146.(2) ?
C1B C2B B1D O2D . . . . -92.(2) ?
O2D B1D O1D C21D . . . . -9.(3) ?
C2B B1D O1D C21D . . . . 164.(3) ?
O1D B1D O2D C22D . . . . -11.(3) ?
C2B B1D O2D C22D . . . . 175.7(19) ?
B1D O1D C21D C23D . . . . -98.(2) ?
B1D O1D C21D C24D . . . . 144.(2) ?
B1D O1D C21D C22D . . . . 23.(2) ?
B1D O2D C22D C25D . . . . -99.2(19) ?
B1D O2D C22D C21D . . . . 23.8(18) ?
B1D O2D C22D C26D . . . . 143.(2) ?
O1D C21D C22D O2D . . . . -28.1(10) ?
C23D C21D C22D O2D . . . . 84.8(9) ?
C24D C21D C22D O2D . . . . -142.8(16) ?
O1D C21D C22D C25D . . . . 87.2(11) ?
C23D C21D C22D C25D . . . . -160.0(11) ?
C24D C21D C22D C25D . . . . -27.6(19) ?
O1D C21D C22D C26D . . . . -142.5(16) ?
C23D C21D C22D C26D . . . . -29.6(18) ?
C24D C21D C22D C26D . . . . 103.(2) ?
