#------------------------------------------------------------------------------
#$Date: 2015-12-10 14:37:41 +0200 (Thu, 10 Dec 2015) $
#$Revision: 171416 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/81/7118149.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_7118149
loop_
_publ_author_name
'Aurora Lopez'
'Alejandro Parra'
'Carlos Jarava-Barrera'
'Mariola Tortosa'
_publ_section_title
;
 Copper-catalyzed silylation of p-quinone methides: new entry to
 dibenzylic silanes
;
_journal_name_full               Chem.Commun.
_journal_page_first              17684
_journal_paper_doi               10.1039/C5cc06653K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C29 H36 Br O Si'
_chemical_formula_weight         508.58
_chemical_name_common            ALG-4-9
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-07-23 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.4470(10)
_cell_angle_beta                 95.2440(10)
_cell_angle_gamma                94.6910(10)
_cell_formula_units_Z            4
_cell_length_a                   9.5769(3)
_cell_length_b                   15.5585(5)
_cell_length_c                   18.7701(6)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      21.0281
_cell_measurement_theta_min      2.3073
_cell_volume                     2741.97(15)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87080
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.839
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+0.8520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                6124
_reflns_number_total             10052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc06653k2.cif
_cod_data_source_block           I
_cod_database_code               7118149
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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.32464(5) 0.55173(4) 0.48423(3) 0.0881(2) Uani d . 1 . .
Br Br2 0.29069(7) 1.05140(4) 1.01605(3) 0.0982(2) Uani d . 1 . .
C C1 0.1881(4) 0.5558(2) 0.5513(2) 0.0514(10) Uani d . 1 . .
C C2 0.0862(5) 0.6111(3) 0.5422(3) 0.0735(13) Uani d . 1 . .
H H2 0.0876 0.6446 0.5051 0.088 Uiso calc R 1 . .
C C3 -0.0178(5) 0.6174(3) 0.5875(3) 0.0760(14) Uani d . 1 . .
H H3 -0.0876 0.6544 0.581 0.091 Uiso calc R 1 . .
C C4 -0.0182(5) 0.5687(3) 0.6426(2) 0.0667(12) Uani d . 1 . .
H H4 -0.088 0.573 0.6739 0.08 Uiso calc R 1 . .
C C5 0.0850(4) 0.5133(2) 0.6514(2) 0.0526(10) Uani d . 1 . .
H H5 0.0835 0.4809 0.6893 0.063 Uiso calc R 1 . .
C C6 0.1917(3) 0.5041(2) 0.60580(17) 0.0378(8) Uani d . 1 . .
C C7 0.2985(3) 0.4387(2) 0.61290(17) 0.0353(8) Uani d . 1 . .
H H7 0.3719 0.4548 0.5828 0.042 Uiso calc R 1 . .
C C8 0.2403(3) 0.3461(2) 0.57912(16) 0.0327(7) Uani d . 1 . .
C C9 0.3050(3) 0.2992(2) 0.52504(17) 0.0361(8) Uani d . 1 . .
H H9 0.3864 0.3249 0.5103 0.043 Uiso calc R 1 . .
C C10 0.2534(3) 0.2152(2) 0.49170(18) 0.0395(8) Uani d . 1 . .
C C11 0.1322(4) 0.1781(2) 0.51654(18) 0.0412(8) Uani d . 1 . .
C C12 0.0609(3) 0.2232(2) 0.57027(18) 0.0376(8) Uani d . 1 . .
C C13 0.1191(3) 0.3064(2) 0.60003(17) 0.0358(8) Uani d . 1 . .
H H13 0.0745 0.3374 0.6361 0.043 Uiso calc R 1 . .
C C14 0.3266(4) 0.1673(2) 0.4296(2) 0.0545(10) Uani d . 1 . .
C C15 0.2234(5) 0.1463(3) 0.3600(2) 0.0784(14) Uani d . 1 . .
H H15A 0.1416 0.1111 0.3689 0.118 Uiso calc R 1 . .
H H15B 0.2686 0.1151 0.322 0.118 Uiso calc R 1 . .
H H15C 0.1956 0.1997 0.3458 0.118 Uiso calc R 1 . .
C C16 0.3817(5) 0.0836(3) 0.4508(3) 0.0783(14) Uani d . 1 . .
H H16A 0.449 0.0982 0.4928 0.117 Uiso calc R 1 . .
H H16B 0.426 0.0544 0.4114 0.117 Uiso calc R 1 . .
H H16C 0.3045 0.0457 0.4612 0.117 Uiso calc R 1 . .
C C17 0.4545(5) 0.2236(3) 0.4125(2) 0.0775(14) Uani d . 1 . .
H H17A 0.4241 0.2753 0.3962 0.116 Uiso calc R 1 . .
H H17B 0.4999 0.1911 0.3752 0.116 Uiso calc R 1 . .
H H17C 0.5196 0.2396 0.4553 0.116 Uiso calc R 1 . .
C C18 -0.0743(4) 0.1833(2) 0.5958(2) 0.0494(9) Uani d . 1 . .
C C19 -0.1331(4) 0.2490(3) 0.6523(3) 0.0742(13) Uani d . 1 . .
H H19A -0.065 0.2648 0.694 0.111 Uiso calc R 1 . .
H H19B -0.2185 0.2229 0.6664 0.111 Uiso calc R 1 . .
H H19C -0.1523 0.3003 0.6317 0.111 Uiso calc R 1 . .
C C20 -0.0438(4) 0.1044(3) 0.6331(2) 0.0627(11) Uani d . 1 . .
H H20A -0.0063 0.0614 0.5999 0.094 Uiso calc R 1 . .
H H20B -0.1295 0.0796 0.648 0.094 Uiso calc R 1 . .
H H20C 0.0235 0.1228 0.6748 0.094 Uiso calc R 1 . .
C C21 -0.1906(4) 0.1574(3) 0.5326(3) 0.0799(14) Uani d . 1 . .
H H21A -0.2031 0.2063 0.5077 0.12 Uiso calc R 1 . .
H H21B -0.2772 0.14 0.5509 0.12 Uiso calc R 1 . .
H H21C -0.1643 0.1097 0.4997 0.12 Uiso calc R 1 . .
C C22 0.2901(3) 0.3875(2) 0.76899(18) 0.0407(8) Uani d . 1 . .
C C23 0.2751(4) 0.2975(2) 0.76197(19) 0.0511(9) Uani d . 1 . .
H H23 0.3177 0.2651 0.7258 0.061 Uiso calc R 1 . .
C C24 0.1980(4) 0.2537(3) 0.8074(2) 0.0640(12) Uani d . 1 . .
H H24 0.1895 0.193 0.8017 0.077 Uiso calc R 1 . .
C C25 0.1345(5) 0.3014(4) 0.8608(2) 0.0723(13) Uani d . 1 . .
H H25 0.0812 0.2728 0.8909 0.087 Uiso calc R 1 . .
C C26 0.1492(5) 0.3894(3) 0.8696(2) 0.0785(14) Uani d . 1 . .
H H26 0.1086 0.4213 0.9068 0.094 Uiso calc R 1 . .
C C27 0.2242(4) 0.4324(3) 0.8238(2) 0.0601(11) Uani d . 1 . .
H H27 0.2308 0.4931 0.8298 0.072 Uiso calc R 1 . .
C C28 0.4360(5) 0.5617(3) 0.7460(2) 0.0768(14) Uani d . 1 . .
H H28A 0.3501 0.5888 0.7509 0.115 Uiso calc R 1 . .
H H28B 0.4912 0.5902 0.7146 0.115 Uiso calc R 1 . .
H H28C 0.4884 0.5665 0.7928 0.115 Uiso calc R 1 . .
C C29 0.5578(4) 0.3904(3) 0.6945(2) 0.0703(13) Uani d . 1 . .
H H29A 0.6062 0.387 0.7409 0.105 Uiso calc R 1 . .
H H29B 0.6176 0.4235 0.6679 0.105 Uiso calc R 1 . .
H H29C 0.5341 0.3326 0.6681 0.105 Uiso calc R 1 . .
C C30 0.1479(5) 1.0380(2) 0.9368(2) 0.0599(11) Uani d . 1 . .
C C31 0.0401(7) 1.0942(3) 0.9417(3) 0.0837(16) Uani d . 1 . .
H H31 0.0393 1.1358 0.9826 0.1 Uiso calc R 1 . .
C C32 -0.0641(6) 1.0866(3) 0.8852(4) 0.0912(17) Uani d . 1 . .
H H32 -0.1366 1.1228 0.8881 0.109 Uiso calc R 1 . .
C C33 -0.0618(5) 1.0274(3) 0.8259(3) 0.0756(13) Uani d . 1 . .
H H33 -0.1318 1.0237 0.7875 0.091 Uiso calc R 1 . .
C C34 0.0433(4) 0.9721(3) 0.8212(2) 0.0583(10) Uani d . 1 . .
H H34 0.0427 0.9318 0.7792 0.07 Uiso calc R 1 . .
C C35 0.1512(4) 0.9743(2) 0.87738(19) 0.0438(9) Uani d . 1 . .
C C36 0.2570(3) 0.9068(2) 0.87401(18) 0.0404(8) Uani d . 1 . .
H H36 0.3393 0.9343 0.9067 0.048 Uiso calc R 1 . .
C C37 0.2054(3) 0.8270(2) 0.90647(17) 0.0369(8) Uani d . 1 . .
C C38 0.0746(3) 0.7819(2) 0.88170(18) 0.0392(8) Uani d . 1 . .
H H38 0.0173 0.8033 0.8469 0.047 Uiso calc R 1 . .
C C39 0.0256(3) 0.7063(2) 0.90660(17) 0.0370(8) Uani d . 1 . .
C C40 0.1144(4) 0.6768(2) 0.95918(18) 0.0417(8) Uani d . 1 . .
C C41 0.2473(3) 0.7195(2) 0.98657(18) 0.0421(8) Uani d . 1 . .
C C42 0.2891(3) 0.7948(2) 0.95848(18) 0.0419(8) Uani d . 1 . .
H H42 0.3768 0.8244 0.9755 0.05 Uiso calc R 1 . .
C C43 0.3453(4) 0.6857(3) 1.0433(2) 0.0577(10) Uani d . 1 . .
C C44 0.2750(5) 0.6826(3) 1.1139(2) 0.0835(14) Uani d . 1 . .
H H44A 0.2497 0.7396 1.1318 0.125 Uiso calc R 1 . .
H H44B 0.3398 0.6642 1.1494 0.125 Uiso calc R 1 . .
H H44C 0.192 0.642 1.1042 0.125 Uiso calc R 1 . .
C C45 0.3881(6) 0.5961(3) 1.0132(3) 0.0954(17) Uani d . 1 . .
H H45A 0.3073 0.5538 1.0064 0.143 Uiso calc R 1 . .
H H45B 0.459 0.5794 1.0467 0.143 Uiso calc R 1 . .
H H45C 0.4249 0.5986 0.9676 0.143 Uiso calc R 1 . .
C C46 0.4825(5) 0.7465(4) 1.0643(3) 0.0908(16) Uani d . 1 . .
H H46A 0.5307 0.7502 1.022 0.136 Uiso calc R 1 . .
H H46B 0.5418 0.7237 1.0996 0.136 Uiso calc R 1 . .
H H46C 0.4606 0.8037 1.0843 0.136 Uiso calc R 1 . .
C C47 -0.1187(3) 0.6585(2) 0.87537(19) 0.0451(9) Uani d . 1 . .
C C48 -0.2189(4) 0.6591(3) 0.9345(3) 0.0813(14) Uani d . 1 . .
H H48A -0.1825 0.6273 0.9711 0.122 Uiso calc R 1 . .
H H48B -0.31 0.6321 0.9137 0.122 Uiso calc R 1 . .
H H48C -0.2268 0.7182 0.9559 0.122 Uiso calc R 1 . .
C C49 -0.1034(5) 0.5642(3) 0.8422(2) 0.0698(12) Uani d . 1 . .
H H49A -0.0328 0.5638 0.809 0.105 Uiso calc R 1 . .
H H49B -0.1917 0.5381 0.8168 0.105 Uiso calc R 1 . .
H H49C -0.0759 0.5316 0.8799 0.105 Uiso calc R 1 . .
C C50 -0.1864(4) 0.7025(3) 0.8146(2) 0.0674(12) Uani d . 1 . .
H H50A -0.2017 0.7613 0.8338 0.101 Uiso calc R 1 . .
H H50B -0.275 0.6705 0.7951 0.101 Uiso calc R 1 . .
H H50C -0.125 0.7033 0.777 0.101 Uiso calc R 1 . .
C C51 0.2034(5) 0.7924(3) 0.7187(2) 0.0680(12) Uani d . 1 . .
H H51A 0.2502 0.7718 0.6773 0.102 Uiso calc R 1 . .
H H51B 0.1234 0.8212 0.7035 0.102 Uiso calc R 1 . .
H H51C 0.1726 0.7439 0.7415 0.102 Uiso calc R 1 . .
C C52 0.4858(4) 0.8146(3) 0.8066(2) 0.0631(11) Uani d . 1 . .
H H52A 0.4595 0.766 0.8303 0.095 Uiso calc R 1 . .
H H52B 0.554 0.8547 0.8381 0.095 Uiso calc R 1 . .
H H52C 0.5258 0.794 0.7629 0.095 Uiso calc R 1 . .
C C53 0.3817(4) 0.9691(2) 0.74200(19) 0.0449(9) Uani d . 1 . .
C C54 0.3058(5) 0.9921(3) 0.6836(3) 0.0731(13) Uani d . 1 . .
H H54 0.2221 0.9586 0.6646 0.088 Uiso calc R 1 . .
C C55 0.3485(6) 1.0632(4) 0.6517(3) 0.0925(17) Uani d . 1 . .
H H55 0.2944 1.0769 0.6119 0.111 Uiso calc R 1 . .
C C56 0.4706(7) 1.1129(3) 0.6792(3) 0.0901(18) Uani d . 1 . .
H H56 0.5 1.1611 0.6584 0.108 Uiso calc R 1 . .
C C57 0.5487(6) 1.0922(3) 0.7363(3) 0.0936(17) Uani d . 1 . .
H H57 0.6328 1.1257 0.7545 0.112 Uiso calc R 1 . .
C C58 0.5049(5) 1.0215(3) 0.7682(2) 0.0745(13) Uani d . 1 . .
H H58 0.5594 1.0087 0.8082 0.089 Uiso calc R 1 . .
O O1 0.0802(3) 0.09344(16) 0.48600(15) 0.0623(7) Uani d . 1 . .
O O2 0.0674(3) 0.60149(17) 0.98510(15) 0.0609(7) Uani d . 1 . .
Si Si1 0.39399(10) 0.44474(6) 0.70715(5) 0.0418(3) Uani d . 1 . .
Si Si2 0.32750(10) 0.87071(6) 0.78406(5) 0.0412(2) Uani d . 1 . .
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'
Br Br -0.2901 2.4595 '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
C2 C1 C6 . . 122.6(4)
C2 C1 Br1 . . 116.3(3)
C6 C1 Br1 . . 121.1(3)
C3 C2 C1 . . 120.3(4)
C3 C2 H2 . . 119.9
C1 C2 H2 . . 119.9
C2 C3 C4 . . 119.5(4)
C2 C3 H3 . . 120.2
C4 C3 H3 . . 120.2
C3 C4 C5 . . 119.8(4)
C3 C4 H4 . . 120.1
C5 C4 H4 . . 120.1
C4 C5 C6 . . 122.5(4)
C4 C5 H5 . . 118.8
C6 C5 H5 . . 118.8
C1 C6 C5 . . 115.3(3)
C1 C6 C7 . . 122.6(3)
C5 C6 C7 . . 121.9(3)
C6 C7 C8 . . 112.6(3)
C6 C7 Si1 . . 115.3(2)
C8 C7 Si1 . . 112.9(2)
C6 C7 H7 . . 104.9
C8 C7 H7 . . 104.9
Si1 C7 H7 . . 104.9
C9 C8 C13 . . 117.4(3)
C9 C8 C7 . . 121.1(3)
C13 C8 C7 . . 121.4(3)
C8 C9 C10 . . 122.9(3)
C8 C9 H9 . . 118.6
C10 C9 H9 . . 118.6
C9 C10 C11 . . 116.7(3)
C9 C10 C14 . . 120.7(3)
C11 C10 C14 . . 122.6(3)
O1 C11 C10 . . 118.3(3)
O1 C11 C12 . . 118.9(3)
C10 C11 C12 . . 122.8(3)
C13 C12 C11 . . 116.5(3)
C13 C12 C18 . . 120.9(3)
C11 C12 C18 . . 122.7(3)
C12 C13 C8 . . 123.7(3)
C12 C13 H13 . . 118.2
C8 C13 H13 . . 118.2
C17 C14 C16 . . 106.6(4)
C17 C14 C15 . . 107.3(3)
C16 C14 C15 . . 110.8(3)
C17 C14 C10 . . 111.6(3)
C16 C14 C10 . . 110.7(3)
C15 C14 C10 . . 109.9(3)
C14 C15 H15A . . 109.5
C14 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C14 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
C14 C16 H16A . . 109.5
C14 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C14 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
C14 C17 H17A . . 109.5
C14 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C14 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
C21 C18 C20 . . 110.7(3)
C21 C18 C12 . . 111.2(3)
C20 C18 C12 . . 110.4(3)
C21 C18 C19 . . 106.7(3)
C20 C18 C19 . . 106.3(3)
C12 C18 C19 . . 111.3(3)
C18 C19 H19A . . 109.5
C18 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C18 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
C18 C20 H20A . . 109.5
C18 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
C18 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
C18 C21 H21A . . 109.5
C18 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C18 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
C23 C22 C27 . . 116.6(3)
C23 C22 Si1 . . 121.2(3)
C27 C22 Si1 . . 122.3(3)
C22 C23 C24 . . 122.0(4)
C22 C23 H23 . . 119.0
C24 C23 H23 . . 119.0
C25 C24 C23 . . 119.1(4)
C25 C24 H24 . . 120.4
C23 C24 H24 . . 120.4
C26 C25 C24 . . 120.2(4)
C26 C25 H25 . . 119.9
C24 C25 H25 . . 119.9
C25 C26 C27 . . 120.4(4)
C25 C26 H26 . . 119.8
C27 C26 H26 . . 119.8
C26 C27 C22 . . 121.7(4)
C26 C27 H27 . . 119.2
C22 C27 H27 . . 119.2
Si1 C28 H28A . . 109.5
Si1 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
Si1 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
Si1 C29 H29A . . 109.5
Si1 C29 H29B . . 109.5
H29A C29 H29B . . 109.5
Si1 C29 H29C . . 109.5
H29A C29 H29C . . 109.5
H29B C29 H29C . . 109.5
C35 C30 C31 . . 122.1(4)
C35 C30 Br2 . . 120.3(3)
C31 C30 Br2 . . 117.6(4)
C32 C31 C30 . . 119.0(4)
C32 C31 H31 . . 120.5
C30 C31 H31 . . 120.5
C33 C32 C31 . . 120.4(5)
C33 C32 H32 . . 119.8
C31 C32 H32 . . 119.8
C32 C33 C34 . . 120.6(5)
C32 C33 H33 . . 119.7
C34 C33 H33 . . 119.7
C33 C34 C35 . . 122.3(4)
C33 C34 H34 . . 118.8
C35 C34 H34 . . 118.8
C30 C35 C34 . . 115.4(4)
C30 C35 C36 . . 123.2(4)
C34 C35 C36 . . 121.2(3)
C35 C36 C37 . . 111.5(3)
C35 C36 Si2 . . 118.6(2)
C37 C36 Si2 . . 109.9(2)
C35 C36 H36 . . 105.2
C37 C36 H36 . . 105.2
Si2 C36 H36 . . 105.2
C42 C37 C38 . . 117.9(3)
C42 C37 C36 . . 121.6(3)
C38 C37 C36 . . 120.5(3)
C37 C38 C39 . . 122.9(3)
C37 C38 H38 . . 118.6
C39 C38 H38 . . 118.6
C38 C39 C40 . . 116.8(3)
C38 C39 C47 . . 120.1(3)
C40 C39 C47 . . 123.2(3)
O2 C40 C39 . . 117.8(3)
O2 C40 C41 . . 119.1(3)
C39 C40 C41 . . 123.1(3)
C42 C41 C40 . . 116.6(3)
C42 C41 C43 . . 120.6(3)
C40 C41 C43 . . 122.8(3)
C37 C42 C41 . . 122.8(3)
C37 C42 H42 . . 118.6
C41 C42 H42 . . 118.6
C45 C43 C41 . . 110.5(4)
C45 C43 C46 . . 106.6(4)
C41 C43 C46 . . 111.4(3)
C45 C43 C44 . . 111.0(4)
C41 C43 C44 . . 110.8(3)
C46 C43 C44 . . 106.4(4)
C43 C44 H44A . . 109.5
C43 C44 H44B . . 109.5
H44A C44 H44B . . 109.5
C43 C44 H44C . . 109.5
H44A C44 H44C . . 109.5
H44B C44 H44C . . 109.5
C43 C45 H45A . . 109.5
C43 C45 H45B . . 109.5
H45A C45 H45B . . 109.5
C43 C45 H45C . . 109.5
H45A C45 H45C . . 109.5
H45B C45 H45C . . 109.5
C43 C46 H46A . . 109.5
C43 C46 H46B . . 109.5
H46A C46 H46B . . 109.5
C43 C46 H46C . . 109.5
H46A C46 H46C . . 109.5
H46B C46 H46C . . 109.5
C48 C47 C49 . . 109.7(3)
C48 C47 C50 . . 108.1(3)
C49 C47 C50 . . 106.8(3)
C48 C47 C39 . . 110.4(3)
C49 C47 C39 . . 110.6(3)
C50 C47 C39 . . 111.1(3)
C47 C48 H48A . . 109.5
C47 C48 H48B . . 109.5
H48A C48 H48B . . 109.5
C47 C48 H48C . . 109.5
H48A C48 H48C . . 109.5
H48B C48 H48C . . 109.5
C47 C49 H49A . . 109.5
C47 C49 H49B . . 109.5
H49A C49 H49B . . 109.5
C47 C49 H49C . . 109.5
H49A C49 H49C . . 109.5
H49B C49 H49C . . 109.5
C47 C50 H50A . . 109.5
C47 C50 H50B . . 109.5
H50A C50 H50B . . 109.5
C47 C50 H50C . . 109.5
H50A C50 H50C . . 109.5
H50B C50 H50C . . 109.5
Si2 C51 H51A . . 109.5
Si2 C51 H51B . . 109.5
H51A C51 H51B . . 109.5
Si2 C51 H51C . . 109.5
H51A C51 H51C . . 109.5
H51B C51 H51C . . 109.5
Si2 C52 H52A . . 109.5
Si2 C52 H52B . . 109.5
H52A C52 H52B . . 109.5
Si2 C52 H52C . . 109.5
H52A C52 H52C . . 109.5
H52B C52 H52C . . 109.5
C54 C53 C58 . . 116.2(4)
C54 C53 Si2 . . 122.9(3)
C58 C53 Si2 . . 120.9(3)
C53 C54 C55 . . 122.6(5)
C53 C54 H54 . . 118.7
C55 C54 H54 . . 118.7
C56 C55 C54 . . 119.3(5)
C56 C55 H55 . . 120.4
C54 C55 H55 . . 120.4
C57 C56 C55 . . 120.0(5)
C57 C56 H56 . . 120.0
C55 C56 H56 . . 120.0
C56 C57 C58 . . 120.4(5)
C56 C57 H57 . . 119.8
C58 C57 H57 . . 119.8
C57 C58 C53 . . 121.6(5)
C57 C58 H58 . . 119.2
C53 C58 H58 . . 119.2
C28 Si1 C29 . . 110.9(2)
C28 Si1 C22 . . 110.00(19)
C29 Si1 C22 . . 108.67(18)
C28 Si1 C7 . . 107.88(17)
C29 Si1 C7 . . 106.00(17)
C22 Si1 C7 . . 113.39(14)
C52 Si2 C51 . . 107.8(2)
C52 Si2 C53 . . 109.11(17)
C51 Si2 C53 . . 110.14(19)
C52 Si2 C36 . . 105.54(17)
C51 Si2 C36 . . 114.31(17)
C53 Si2 C36 . . 109.73(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Br1 C1 . 1.895(4)
Br2 C30 . 1.901(5)
C1 C2 . 1.368(6)
C1 C6 . 1.391(5)
C2 C3 . 1.367(7)
C2 H2 . 0.93
C3 C4 . 1.367(7)
C3 H3 . 0.93
C4 C5 . 1.378(5)
C4 H4 . 0.93
C5 C6 . 1.395(5)
C5 H5 . 0.93
C6 C7 . 1.512(5)
C7 C8 . 1.524(4)
C7 Si1 . 1.902(3)
C7 H7 . 0.98
C8 C9 . 1.385(4)
C8 C13 . 1.386(4)
C9 C10 . 1.394(4)
C9 H9 . 0.93
C10 C11 . 1.402(5)
C10 C14 . 1.544(5)
C11 O1 . 1.390(4)
C11 C12 . 1.404(5)
C12 C13 . 1.382(4)
C12 C18 . 1.537(5)
C13 H13 . 0.93
C14 C17 . 1.533(6)
C14 C16 . 1.535(6)
C14 C15 . 1.542(6)
C15 H15A . 0.96
C15 H15B . 0.96
C15 H15C . 0.96
C16 H16A . 0.96
C16 H16B . 0.96
C16 H16C . 0.96
C17 H17A . 0.96
C17 H17B . 0.96
C17 H17C . 0.96
C18 C21 . 1.535(6)
C18 C20 . 1.535(5)
C18 C19 . 1.540(5)
C19 H19A . 0.96
C19 H19B . 0.96
C19 H19C . 0.96
C20 H20A . 0.96
C20 H20B . 0.96
C20 H20C . 0.96
C21 H21A . 0.96
C21 H21B . 0.96
C21 H21C . 0.96
C22 C23 . 1.382(5)
C22 C27 . 1.387(5)
C22 Si1 . 1.871(3)
C23 C24 . 1.392(5)
C23 H23 . 0.93
C24 C25 . 1.375(6)
C24 H24 . 0.93
C25 C26 . 1.350(6)
C25 H25 . 0.93
C26 C27 . 1.382(6)
C26 H26 . 0.93
C27 H27 . 0.93
C28 Si1 . 1.855(4)
C28 H28A . 0.96
C28 H28B . 0.96
C28 H28C . 0.96
C29 Si1 . 1.859(4)
C29 H29A . 0.96
C29 H29B . 0.96
C29 H29C . 0.96
C30 C35 . 1.384(5)
C30 C31 . 1.408(7)
C31 C32 . 1.373(7)
C31 H31 . 0.93
C32 C33 . 1.339(7)
C32 H32 . 0.93
C33 C34 . 1.378(6)
C33 H33 . 0.93
C34 C35 . 1.402(5)
C34 H34 . 0.93
C35 C36 . 1.516(5)
C36 C37 . 1.527(4)
C36 Si2 . 1.901(3)
C36 H36 . 0.98
C37 C42 . 1.383(5)
C37 C38 . 1.390(4)
C38 C39 . 1.391(4)
C38 H38 . 0.93
C39 C40 . 1.397(5)
C39 C47 . 1.537(5)
C40 O2 . 1.391(4)
C40 C41 . 1.402(5)
C41 C42 . 1.398(5)
C41 C43 . 1.534(5)
C42 H42 . 0.93
C43 C45 . 1.530(6)
C43 C46 . 1.539(6)
C43 C44 . 1.544(6)
C44 H44A . 0.96
C44 H44B . 0.96
C44 H44C . 0.96
C45 H45A . 0.96
C45 H45B . 0.96
C45 H45C . 0.96
C46 H46A . 0.96
C46 H46B . 0.96
C46 H46C . 0.96
C47 C48 . 1.531(5)
C47 C49 . 1.532(5)
C47 C50 . 1.535(5)
C48 H48A . 0.96
C48 H48B . 0.96
C48 H48C . 0.96
C49 H49A . 0.96
C49 H49B . 0.96
C49 H49C . 0.96
C50 H50A . 0.96
C50 H50B . 0.96
C50 H50C . 0.96
C51 Si2 . 1.860(4)
C51 H51A . 0.96
C51 H51B . 0.96
C51 H51C . 0.96
C52 Si2 . 1.857(4)
C52 H52A . 0.96
C52 H52B . 0.96
C52 H52C . 0.96
C53 C54 . 1.368(5)
C53 C58 . 1.384(5)
C53 Si2 . 1.880(4)
C54 C55 . 1.384(6)
C54 H54 . 0.93
C55 C56 . 1.363(8)
C55 H55 . 0.93
C56 C57 . 1.344(8)
C56 H56 . 0.93
C57 C58 . 1.382(6)
C57 H57 . 0.93
C58 H58 . 0.93
