#------------------------------------------------------------------------------
#$Date: 2020-10-03 02:26:58 +0300 (Sat, 03 Oct 2020) $
#$Revision: 256959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/88/4038861.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_4038861
loop_
_publ_author_name
'Kleiner, Yolanda'
'Hammann, Peter'
'Becker, Jonathan'
'Bauer, Armin'
'Pöverlein, Christoph'
'Schuler, Sören M M'
_publ_section_title
;
 Total Synthesis and Structure Revision of (-)-Avicennone C.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01792
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C26 H41 Br O4 Si'
_chemical_formula_weight         525.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 114.516(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.756(3)
_cell_length_b                   43.788(14)
_cell_length_c                   9.040(3)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.48
_cell_volume                     2793.4(17)
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            69631
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.860
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.7343
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
; 
 Classical Flack x used. 
;
_refine_ls_abs_structure_Flack   0.042(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         11024
_refine_ls_number_restraints     1633
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0527
_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)+6.2478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8558
_reflns_number_total             11024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01792_si_003.cif
_cod_data_source_block           D20042
_cod_original_cell_volume        2793.4(15)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4038861
_shelx_shelxl_version_number     2017/1
_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   0.850
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Br1 Br 0.57626(12) 0.37365(2) 0.79869(10) 0.0409(2) Uani 1 1 d . U . . .
O1 O 0.0934(7) 0.35447(11) 0.9198(6) 0.0266(11) Uani 1 1 d D U . . .
O2 O 0.2821(7) 0.41071(11) 1.1529(6) 0.0272(11) Uani 1 1 d . U . . .
O3 O 0.6256(7) 0.45018(12) 1.1747(6) 0.0326(12) Uani 1 1 d . U . . .
O4 O 0.8559(7) 0.44051(14) 1.0934(6) 0.0395(14) Uani 1 1 d . U . . .
C1 C 0.2193(9) 0.37715(16) 0.9064(8) 0.0235(14) Uani 1 1 d . U . . .
H1 H 0.353967 0.370644 0.967966 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1808(10) 0.40598(16) 0.9784(8) 0.0227(14) Uani 1 1 d . U . . .
H2 H 0.043830 0.411744 0.933887 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3112(10) 0.43200(16) 1.0396(8) 0.0238(15) Uani 1 1 d . U . . .
C4 C 0.2310(10) 0.46373(16) 1.0355(8) 0.0235(15) Uani 1 1 d . U . . .
H4A H 0.108458 0.462136 1.044640 0.028 Uiso 1 1 calc R U . . .
H4AB H 0.319057 0.475629 1.129642 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2016(10) 0.48021(17) 0.8805(8) 0.0241(15) Uani 1 1 d . U . . .
H5 H 0.111984 0.471431 0.782694 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2862(9) 0.50551(17) 0.8646(8) 0.0246(15) Uani 1 1 d . U . . .
C7 C 0.2325(11) 0.52014(18) 0.6992(8) 0.0314(17) Uani 1 1 d . U . . .
H7A H 0.133599 0.507942 0.615993 0.047 Uiso 1 1 calc R U . . .
H7B H 0.344203 0.521077 0.674651 0.047 Uiso 1 1 calc R U . . .
H7C H 0.185033 0.540850 0.700019 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4389(11) 0.52234(18) 1.0005(9) 0.0307(17) Uani 1 1 d . U . . .
H8A H 0.550473 0.524409 0.976498 0.046 Uiso 1 1 calc R U . . .
H8B H 0.473183 0.510957 1.102123 0.046 Uiso 1 1 calc R U . . .
H8C H 0.392709 0.542661 1.011752 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5039(10) 0.43064(17) 1.0429(9) 0.0262(16) Uani 1 1 d . U . . .
H9A H 0.551719 0.409385 1.061196 0.031 Uiso 1 1 calc R U . . .
H9AB H 0.501032 0.437840 0.938099 0.031 Uiso 1 1 calc R U . . .
C10 C 0.8033(10) 0.45348(17) 1.1831(9) 0.0292(16) Uani 1 1 d . U . . .
C11 C 0.9196(12) 0.4742(2) 1.3189(11) 0.047(2) Uani 1 1 d . U . . .
H11A H 0.890735 0.495517 1.283740 0.071 Uiso 1 1 calc R U . . .
H11B H 1.054380 0.470261 1.349439 0.071 Uiso 1 1 calc R U . . .
H11C H 0.889903 0.470560 1.412759 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1791(11) 0.38323(16) 0.7297(9) 0.0300(17) Uani 1 1 d . U . . .
C13 C 0.3210(11) 0.38373(17) 0.6717(9) 0.0323(17) Uani 1 1 d . U . . .
C14 C 0.2711(13) 0.39034(17) 0.5073(10) 0.0361(18) Uani 1 1 d . U . . .
H14 H 0.367135 0.391112 0.468015 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0863(14) 0.3957(2) 0.4020(10) 0.048(2) Uani 1 1 d . U . . .
H15 H 0.054901 0.399868 0.290597 0.058 Uiso 1 1 calc R U . . .
C16 C -0.0552(13) 0.39504(19) 0.4593(10) 0.042(2) Uani 1 1 d . U . . .
H16 H -0.183450 0.398733 0.387079 0.050 Uiso 1 1 calc R U . . .
C17 C -0.0085(12) 0.38902(17) 0.6209(9) 0.0323(17) Uani 1 1 d . U . . .
H17 H -0.105405 0.388788 0.659347 0.039 Uiso 1 1 calc R U . . .
Si1 Si 0.1367(6) 0.31768(5) 0.9602(6) 0.0284(7) Uani 0.968(12) 1 d D U P A 1
C18 C 0.3879(12) 0.3132(2) 1.1151(10) 0.0343(18) Uani 0.968(12) 1 d D U P A 1
H18 H 0.469459 0.321018 1.061936 0.041 Uiso 0.968(12) 1 calc R U P A 1
C19 C 0.4391(15) 0.3324(4) 1.2693(12) 0.044(2) Uani 0.968(12) 1 d D U P A 1
H19A H 0.392212 0.353284 1.239321 0.066 Uiso 0.968(12) 1 calc R U P A 1
H19B H 0.577061 0.332769 1.330531 0.066 Uiso 0.968(12) 1 calc R U P A 1
H19C H 0.380708 0.323393 1.336691 0.066 Uiso 0.968(12) 1 calc R U P A 1
C20 C 0.4442(12) 0.27963(18) 1.1572(10) 0.040(2) Uani 0.968(12) 1 d D U P A 1
H20A H 0.365914 0.270606 1.207425 0.061 Uiso 0.968(12) 1 calc R U P A 1
H20B H 0.578064 0.278464 1.233279 0.061 Uiso 0.968(12) 1 calc R U P A 1
H20C H 0.424719 0.268397 1.057729 0.061 Uiso 0.968(12) 1 calc R U P A 1
C21 C 0.1016(13) 0.2959(2) 0.7714(11) 0.035(2) Uani 0.968(12) 1 d D U P A 1
H21 H 0.101212 0.273803 0.798355 0.042 Uiso 0.968(12) 1 calc R U P A 1
C22 C 0.2578(14) 0.3001(2) 0.7101(12) 0.044(2) Uani 0.968(12) 1 d D U P A 1
H22A H 0.238710 0.285414 0.622906 0.066 Uiso 0.968(12) 1 calc R U P A 1
H22B H 0.381980 0.296648 0.799878 0.066 Uiso 0.968(12) 1 calc R U P A 1
H22C H 0.252289 0.320915 0.668428 0.066 Uiso 0.968(12) 1 calc R U P A 1
C23 C -0.0953(14) 0.3028(2) 0.6294(11) 0.049(3) Uani 0.968(12) 1 d D U P A 1
H23A H -0.103163 0.324507 0.601333 0.073 Uiso 0.968(12) 1 calc R U P A 1
H23B H -0.196282 0.297631 0.663618 0.073 Uiso 0.968(12) 1 calc R U P A 1
H23C H -0.109932 0.290494 0.534362 0.073 Uiso 0.968(12) 1 calc R U P A 1
C24 C -0.0564(13) 0.3068(2) 1.0255(12) 0.040(2) Uani 0.968(12) 1 d D U P A 1
H24 H -0.176644 0.313639 0.934521 0.048 Uiso 0.968(12) 1 calc R U P A 1
C25 C -0.0805(18) 0.2721(3) 1.0385(18) 0.075(4) Uani 0.968(12) 1 d D U P A 1
H25A H -0.094610 0.262227 0.936784 0.113 Uiso 0.968(12) 1 calc R U P A 1
H25B H -0.193547 0.268155 1.058241 0.113 Uiso 0.968(12) 1 calc R U P A 1
H25C H 0.031318 0.263841 1.128624 0.113 Uiso 0.968(12) 1 calc R U P A 1
C26 C -0.0508(18) 0.3236(3) 1.1741(14) 0.073(4) Uani 0.968(12) 1 d D U P A 1
H26A H -0.021192 0.345178 1.167312 0.109 Uiso 0.968(12) 1 calc R U P A 1
H26B H 0.046803 0.314564 1.272337 0.109 Uiso 0.968(12) 1 calc R U P A 1
H26C H -0.174497 0.321953 1.178791 0.109 Uiso 0.968(12) 1 calc R U P A 1
Si1A Si 0.11(2) 0.3169(7) 0.946(17) 0.0284(7) Uani 0.032(12) 1 d D U P A 2
C18A C 0.37(2) 0.314(5) 1.087(18) 0.0343(18) Uani 0.032(12) 1 d D U P A 2
H18A H 0.395044 0.291804 1.117009 0.041 Uiso 0.032(12) 1 calc R U P A 2
C19A C 0.42(3) 0.331(12) 1.25(3) 0.044(2) Uani 0.032(12) 1 d D U P A 2
H19D H 0.487061 0.350420 1.242661 0.066 Uiso 0.032(12) 1 calc R U P A 2
H19E H 0.507576 0.318814 1.337398 0.066 Uiso 0.032(12) 1 calc R U P A 2
H19F H 0.307571 0.336017 1.261480 0.066 Uiso 0.032(12) 1 calc R U P A 2
C20A C 0.50(2) 0.322(6) 1.00(2) 0.040(2) Uani 0.032(12) 1 d D U P A 2
H20D H 0.464372 0.310274 0.903431 0.061 Uiso 0.032(12) 1 calc R U P A 2
H20E H 0.631420 0.318367 1.076025 0.061 Uiso 0.032(12) 1 calc R U P A 2
H20F H 0.483735 0.344194 0.974475 0.061 Uiso 0.032(12) 1 calc R U P A 2
C21A C 0.06(3) 0.295(4) 0.756(19) 0.035(2) Uani 0.032(12) 1 d D U P A 2
H21A H 0.090073 0.272796 0.788990 0.042 Uiso 0.032(12) 1 calc R U P A 2
C22A C 0.18(3) 0.303(7) 0.66(2) 0.044(2) Uani 0.032(12) 1 d D U P A 2
H22D H 0.125128 0.293076 0.555474 0.066 Uiso 0.032(12) 1 calc R U P A 2
H22E H 0.309612 0.296751 0.722554 0.066 Uiso 0.032(12) 1 calc R U P A 2
H22F H 0.173785 0.325428 0.645866 0.066 Uiso 0.032(12) 1 calc R U P A 2
C23A C -0.16(3) 0.297(9) 0.64(3) 0.049(3) Uani 0.032(12) 1 d D U P A 2
H23D H -0.224350 0.278468 0.650289 0.073 Uiso 0.032(12) 1 calc R U P A 2
H23E H -0.171986 0.297315 0.522874 0.073 Uiso 0.032(12) 1 calc R U P A 2
H23F H -0.214228 0.314962 0.659304 0.073 Uiso 0.032(12) 1 calc R U P A 2
C24A C -0.05(2) 0.306(5) 1.05(2) 0.040(2) Uani 0.032(12) 1 d D U P A 2
H24A H -0.157179 0.320185 1.004359 0.048 Uiso 0.032(12) 1 calc R U P A 2
C25A C -0.13(6) 0.273(7) 1.01(4) 0.075(4) Uani 0.032(12) 1 d D U P A 2
H25D H -0.243807 0.271793 1.024858 0.113 Uiso 0.032(12) 1 calc R U P A 2
H25E H -0.035063 0.258520 1.073550 0.113 Uiso 0.032(12) 1 calc R U P A 2
H25F H -0.160100 0.269156 0.890632 0.113 Uiso 0.032(12) 1 calc R U P A 2
C26A C 0.04(4) 0.311(9) 1.23(2) 0.073(4) Uani 0.032(12) 1 d D U P A 2
H26D H 0.105317 0.291655 1.287749 0.109 Uiso 0.032(12) 1 calc R U P A 2
H26E H -0.053325 0.316469 1.270753 0.109 Uiso 0.032(12) 1 calc R U P A 2
H26F H 0.140068 0.326912 1.262195 0.109 Uiso 0.032(12) 1 calc R U P A 2
Br31 Br 0.14327(12) 0.63151(2) 0.13281(11) 0.0443(2) Uani 1 1 d . U . . .
O31 O 0.7424(8) 0.64858(13) 0.3226(7) 0.0451(15) Uani 1 1 d D U . . .
O32 O 0.7601(7) 0.59568(13) 0.5622(6) 0.0367(13) Uani 1 1 d . U . . .
O33 O 0.3193(7) 0.56054(12) 0.2873(6) 0.0282(11) Uani 1 1 d . U . . .
O34 O 0.0757(8) 0.56336(14) 0.3565(7) 0.0450(15) Uani 1 1 d . U . . .
C31 C 0.6052(11) 0.62528(16) 0.2996(9) 0.0324(17) Uani 1 1 d . U . . .
H31 H 0.514129 0.631988 0.345443 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7117(10) 0.59776(17) 0.3885(8) 0.0285(16) Uani 1 1 d . U . . .
H32 H 0.816374 0.591429 0.357763 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6360(10) 0.57281(17) 0.4521(8) 0.0276(15) Uani 1 1 d . U . . .
C34 C 0.7203(10) 0.54143(17) 0.4663(9) 0.0288(16) Uani 1 1 d . U . . .
H34A H 0.640074 0.529504 0.368920 0.035 Uiso 1 1 calc R U . . .
H34B H 0.846995 0.543463 0.465308 0.035 Uiso 1 1 calc R U . . .
C35 C 0.7412(10) 0.52365(18) 0.6143(9) 0.0284(16) Uani 1 1 d . U . . .
H35 H 0.827172 0.531802 0.715473 0.034 Uiso 1 1 calc R U . . .
C36 C 0.6546(10) 0.49793(17) 0.6219(8) 0.0273(16) Uani 1 1 d . U . . .
C37 C 0.5046(11) 0.4824(2) 0.4778(10) 0.041(2) Uani 1 1 d . U . . .
H37A H 0.457927 0.496581 0.385435 0.062 Uiso 1 1 calc R U . . .
H37B H 0.399429 0.476316 0.504670 0.062 Uiso 1 1 calc R U . . .
H37C H 0.558397 0.464327 0.449149 0.062 Uiso 1 1 calc R U . . .
C38 C 0.6990(11) 0.48152(19) 0.7779(9) 0.0347(18) Uani 1 1 d . U . . .
H38A H 0.585016 0.480499 0.798996 0.052 Uiso 1 1 calc R U . . .
H38B H 0.799022 0.492471 0.866758 0.052 Uiso 1 1 calc R U . . .
H38C H 0.742211 0.460776 0.770364 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4404(10) 0.57385(18) 0.4427(8) 0.0287(17) Uani 1 1 d . U . . .
H39A H 0.432122 0.562006 0.532790 0.034 Uiso 1 1 calc R U . . .
H39B H 0.402259 0.595195 0.449518 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1353(10) 0.55728(18) 0.2581(9) 0.0313(17) Uani 1 1 d . U . . .
C41 C 0.0219(11) 0.5461(2) 0.0897(10) 0.041(2) Uani 1 1 d . U . . .
H41A H 0.043039 0.559420 0.011857 0.062 Uiso 1 1 calc R U . . .
H41B H -0.112895 0.546178 0.067740 0.062 Uiso 1 1 calc R U . . .
H41C H 0.061078 0.525205 0.078900 0.062 Uiso 1 1 calc R U . . .
C42 C 0.4994(10) 0.61806(16) 0.1202(9) 0.0266(15) Uani 1 1 d . U . . .
C43 C 0.3037(10) 0.61852(17) 0.0324(10) 0.0309(16) Uani 1 1 d . U . . .
C44 C 0.2171(12) 0.61098(18) -0.1323(10) 0.0387(18) Uani 1 1 d . U . . .
H44 H 0.082855 0.611101 -0.188100 0.046 Uiso 1 1 calc R U . . .
C45 C 0.3259(12) 0.60341(19) -0.2134(10) 0.041(2) Uani 1 1 d . U . . .
H45 H 0.267035 0.598233 -0.325469 0.050 Uiso 1 1 calc R U . . .
C46 C 0.5208(12) 0.60329(18) -0.1328(10) 0.0374(18) Uani 1 1 d . U . . .
H46 H 0.596106 0.598290 -0.189649 0.045 Uiso 1 1 calc R U . . .
C47 C 0.6058(11) 0.61038(17) 0.0293(9) 0.0298(16) Uani 1 1 d . U . . .
H47 H 0.740193 0.610178 0.083009 0.036 Uiso 1 1 calc R U . . .
Si31 Si 0.757(2) 0.6852(3) 0.368(2) 0.050(3) Uani 0.518(10) 1 d D U P B 1
C48 C 0.660(4) 0.7090(9) 0.179(3) 0.042(6) Uani 0.518(10) 1 d D U P B 1
H48 H 0.679478 0.730988 0.211897 0.051 Uiso 0.518(10) 1 calc R U P B 1
C49 C 0.766(5) 0.7027(12) 0.071(4) 0.058(9) Uani 0.518(10) 1 d D U P B 1
H49A H 0.714210 0.715679 -0.025674 0.087 Uiso 0.518(10) 1 calc R U P B 1
H49B H 0.749579 0.681161 0.038117 0.087 Uiso 0.518(10) 1 calc R U P B 1
H49C H 0.900714 0.707093 0.132449 0.087 Uiso 0.518(10) 1 calc R U P B 1
C50 C 0.446(3) 0.7038(8) 0.083(3) 0.053(7) Uani 0.518(10) 1 d D U P B 1
H50A H 0.400033 0.716193 -0.016513 0.080 Uiso 0.518(10) 1 calc R U P B 1
H50B H 0.379482 0.709765 0.149690 0.080 Uiso 0.518(10) 1 calc R U P B 1
H50C H 0.422423 0.682178 0.053805 0.080 Uiso 0.518(10) 1 calc R U P B 1
C51 C 1.015(3) 0.6934(6) 0.489(3) 0.085(4) Uani 0.518(10) 1 d D U P B 1
H51 H 1.096697 0.685248 0.437307 0.102 Uiso 0.518(10) 1 calc R U P B 1
C52 C 1.061(4) 0.7265(6) 0.546(6) 0.085(4) Uani 0.518(10) 1 d D U P B 1
H52A H 1.058673 0.739122 0.455881 0.127 Uiso 0.518(10) 1 calc R U P B 1
H52B H 1.186707 0.727461 0.636211 0.127 Uiso 0.518(10) 1 calc R U P B 1
H52C H 0.966037 0.734130 0.582664 0.127 Uiso 0.518(10) 1 calc R U P B 1
C53 C 1.043(3) 0.6750(5) 0.657(3) 0.085(4) Uani 0.518(10) 1 d D U P B 1
H53A H 0.991859 0.654260 0.628964 0.127 Uiso 0.518(10) 1 calc R U P B 1
H53B H 0.974644 0.685816 0.711116 0.127 Uiso 0.518(10) 1 calc R U P B 1
H53C H 1.177673 0.674005 0.729075 0.127 Uiso 0.518(10) 1 calc R U P B 1
C54 C 0.621(3) 0.6896(4) 0.494(2) 0.053(5) Uani 0.518(10) 1 d D U P B 1
H54 H 0.493434 0.680308 0.430732 0.064 Uiso 0.518(10) 1 calc R U P B 1
C55 C 0.708(4) 0.6725(5) 0.658(2) 0.078(5) Uani 0.518(10) 1 d D U P B 1
H55A H 0.737153 0.651409 0.640107 0.117 Uiso 0.518(10) 1 calc R U P B 1
H55B H 0.617954 0.672468 0.708469 0.117 Uiso 0.518(10) 1 calc R U P B 1
H55C H 0.825180 0.682801 0.730573 0.117 Uiso 0.518(10) 1 calc R U P B 1
C56 C 0.587(3) 0.7234(4) 0.525(3) 0.070(6) Uani 0.518(10) 1 d D U P B 1
H56A H 0.487912 0.732113 0.426937 0.105 Uiso 0.518(10) 1 calc R U P B 1
H56B H 0.704430 0.734997 0.554800 0.105 Uiso 0.518(10) 1 calc R U P B 1
H56C H 0.546345 0.724435 0.614687 0.105 Uiso 0.518(10) 1 calc R U P B 1
Si3A Si 0.718(2) 0.6858(3) 0.3553(18) 0.045(3) Uani 0.482(10) 1 d D U P B 2
C48A C 0.666(4) 0.7067(9) 0.158(3) 0.036(6) Uani 0.482(10) 1 d D U P B 2
H48A H 0.671410 0.729002 0.184268 0.043 Uiso 0.482(10) 1 calc R U P B 2
C49A C 0.814(5) 0.7012(16) 0.091(5) 0.062(10) Uani 0.482(10) 1 d D U P B 2
H49D H 0.823823 0.679298 0.074079 0.093 Uiso 0.482(10) 1 calc R U P B 2
H49E H 0.937436 0.708932 0.168090 0.093 Uiso 0.482(10) 1 calc R U P B 2
H49F H 0.776578 0.711960 -0.013092 0.093 Uiso 0.482(10) 1 calc R U P B 2
C50A C 0.466(4) 0.7006(8) 0.029(3) 0.039(6) Uani 0.482(10) 1 d D U P B 2
H50D H 0.445491 0.712530 -0.069116 0.058 Uiso 0.482(10) 1 calc R U P B 2
H50E H 0.372790 0.706574 0.070182 0.058 Uiso 0.482(10) 1 calc R U P B 2
H50F H 0.452288 0.678818 0.001468 0.058 Uiso 0.482(10) 1 calc R U P B 2
C51A C 0.966(3) 0.6938(6) 0.500(4) 0.085(4) Uani 0.482(10) 1 d D U P B 2
H51A H 0.943203 0.688937 0.598139 0.102 Uiso 0.482(10) 1 calc R U P B 2
C52A C 1.014(5) 0.7270(6) 0.546(6) 0.085(4) Uani 0.482(10) 1 d D U P B 2
H52D H 0.947186 0.739945 0.450710 0.127 Uiso 0.482(10) 1 calc R U P B 2
H52E H 1.151206 0.729968 0.583678 0.127 Uiso 0.482(10) 1 calc R U P B 2
H52F H 0.975745 0.732475 0.632717 0.127 Uiso 0.482(10) 1 calc R U P B 2
C53A C 1.138(3) 0.6702(5) 0.544(3) 0.085(4) Uani 0.482(10) 1 d D U P B 2
H53D H 1.176749 0.669185 0.454170 0.127 Uiso 0.482(10) 1 calc R U P B 2
H53E H 1.096639 0.649936 0.562523 0.127 Uiso 0.482(10) 1 calc R U P B 2
H53F H 1.244497 0.677051 0.642869 0.127 Uiso 0.482(10) 1 calc R U P B 2
C54A C 0.518(3) 0.6941(5) 0.418(3) 0.062(6) Uani 0.482(10) 1 d D U P B 2
H54A H 0.402927 0.683749 0.336537 0.074 Uiso 0.482(10) 1 calc R U P B 2
C55A C 0.554(4) 0.6807(5) 0.586(3) 0.078(5) Uani 0.482(10) 1 d D U P B 2
H55D H 0.431835 0.677418 0.592760 0.117 Uiso 0.482(10) 1 calc R U P B 2
H55E H 0.630238 0.695042 0.671576 0.117 Uiso 0.482(10) 1 calc R U P B 2
H55F H 0.620833 0.661217 0.601588 0.117 Uiso 0.482(10) 1 calc R U P B 2
C56A C 0.468(4) 0.7286(5) 0.418(3) 0.075(8) Uani 0.482(10) 1 d D U P B 2
H56D H 0.416737 0.736473 0.306679 0.113 Uiso 0.482(10) 1 calc R U P B 2
H56E H 0.582062 0.740043 0.485465 0.113 Uiso 0.482(10) 1 calc R U P B 2
H56F H 0.372691 0.730885 0.462526 0.113 Uiso 0.482(10) 1 calc R U P B 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Si1 127.6(5) . . ?
C1 O1 Si1A 133(5) . . ?
C2 O2 C3 60.3(4) . . ?
C10 O3 C9 114.1(5) . . ?
O1 C1 C2 106.3(5) . . ?
O1 C1 C12 111.2(5) . . ?
C2 C1 C12 108.5(6) . . ?
O1 C1 H1 110.3 . . ?
C2 C1 H1 110.3 . . ?
C12 C1 H1 110.3 . . ?
O2 C2 C3 60.3(4) . . ?
O2 C2 C1 118.3(6) . . ?
C3 C2 C1 125.7(6) . . ?
O2 C2 H2 113.9 . . ?
C3 C2 H2 113.9 . . ?
C1 C2 H2 113.9 . . ?
O2 C3 C2 59.4(4) . . ?
O2 C3 C9 113.9(6) . . ?
C2 C3 C9 120.4(6) . . ?
O2 C3 C4 114.7(5) . . ?
C2 C3 C4 119.3(6) . . ?
C9 C3 C4 115.9(6) . . ?
C5 C4 C3 111.3(6) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4AB 109.4 . . ?
C3 C4 H4AB 109.4 . . ?
H4A C4 H4AB 108.0 . . ?
C6 C5 C4 127.6(7) . . ?
C6 C5 H5 116.2 . . ?
C4 C5 H5 116.2 . . ?
C5 C6 C8 125.4(7) . . ?
C5 C6 C7 120.9(6) . . ?
C8 C6 C7 113.6(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C3 107.4(6) . . ?
O3 C9 H9A 110.2 . . ?
C3 C9 H9A 110.2 . . ?
O3 C9 H9AB 110.2 . . ?
C3 C9 H9AB 110.2 . . ?
H9A C9 H9AB 108.5 . . ?
O4 C10 O3 122.5(7) . . ?
O4 C10 C11 126.1(7) . . ?
O3 C10 C11 111.4(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.8(7) . . ?
C17 C12 C1 118.1(6) . . ?
C13 C12 C1 123.1(7) . . ?
C14 C13 C12 119.0(7) . . ?
C14 C13 Br1 116.9(6) . . ?
C12 C13 Br1 123.9(5) . . ?
C15 C14 C13 121.4(7) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.6(8) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.8(8) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 121.3(7) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
O1 Si1 C21 110.8(4) . . ?
O1 Si1 C18 108.5(4) . . ?
C21 Si1 C18 109.9(4) . . ?
O1 Si1 C24 101.6(4) . . ?
C21 Si1 C24 108.9(4) . . ?
C18 Si1 C24 116.9(4) . . ?
C19 C18 C20 111.1(8) . . ?
C19 C18 Si1 114.8(6) . . ?
C20 C18 Si1 112.6(6) . . ?
C19 C18 H18 105.9 . . ?
C20 C18 H18 105.9 . . ?
Si1 C18 H18 105.9 . . ?
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 . . ?
C22 C21 C23 109.2(7) . . ?
C22 C21 Si1 115.5(6) . . ?
C23 C21 Si1 112.0(6) . . ?
C22 C21 H21 106.6 . . ?
C23 C21 H21 106.6 . . ?
Si1 C21 H21 106.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 111.8(9) . . ?
C26 C24 Si1 114.9(7) . . ?
C25 C24 Si1 114.2(6) . . ?
C26 C24 H24 104.9 . . ?
C25 C24 H24 104.9 . . ?
Si1 C24 H24 104.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 Si1A C21A 114(9) . . ?
O1 Si1A C24A 107(10) . . ?
C21A Si1A C24A 113(3) . . ?
O1 Si1A C18A 100(9) . . ?
C21A Si1A C18A 110(3) . . ?
C24A Si1A C18A 112(3) . . ?
C19A C18A C20A 112(4) . . ?
C19A C18A Si1A 113(4) . . ?
C20A C18A Si1A 112(3) . . ?
C19A C18A H18A 106.4 . . ?
C20A C18A H18A 106.3 . . ?
Si1A C18A H18A 106.3 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C22A C21A C23A 108(3) . . ?
C22A C21A Si1A 116(4) . . ?
C23A C21A Si1A 111(3) . . ?
C22A C21A H21A 107.0 . . ?
C23A C21A H21A 107.0 . . ?
Si1A C21A H21A 107.0 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C26A C24A C25A 111(3) . . ?
C26A C24A Si1A 114(3) . . ?
C25A C24A Si1A 113(4) . . ?
C26A C24A H24A 106.1 . . ?
C25A C24A H24A 106.1 . . ?
Si1A C24A H24A 106.1 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C31 O31 Si31 134.7(8) . . ?
C31 O31 Si3A 126.1(8) . . ?
C33 O32 C32 60.4(4) . . ?
C40 O33 C39 116.1(5) . . ?
O31 C31 C32 106.6(6) . . ?
O31 C31 C42 110.2(6) . . ?
C32 C31 C42 109.9(6) . . ?
O31 C31 H31 110.0 . . ?
C32 C31 H31 110.0 . . ?
C42 C31 H31 110.0 . . ?
O32 C32 C33 59.8(4) . . ?
O32 C32 C31 117.9(6) . . ?
C33 C32 C31 126.2(7) . . ?
O32 C32 H32 113.9 . . ?
C33 C32 H32 113.9 . . ?
C31 C32 H32 113.9 . . ?
O32 C33 C32 59.8(4) . . ?
O32 C33 C39 112.8(6) . . ?
C32 C33 C39 121.4(7) . . ?
O32 C33 C34 115.4(6) . . ?
C32 C33 C34 118.9(6) . . ?
C39 C33 C34 115.5(6) . . ?
C35 C34 C33 115.6(6) . . ?
C35 C34 H34A 108.4 . . ?
C33 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C33 C34 H34B 108.4 . . ?
H34A C34 H34B 107.4 . . ?
C36 C35 C34 128.2(7) . . ?
C36 C35 H35 115.9 . . ?
C34 C35 H35 115.9 . . ?
C35 C36 C38 122.4(7) . . ?
C35 C36 C37 124.4(7) . . ?
C38 C36 C37 113.3(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O33 C39 C33 106.2(5) . . ?
O33 C39 H39A 110.5 . . ?
C33 C39 H39A 110.5 . . ?
O33 C39 H39B 110.5 . . ?
C33 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
O34 C40 O33 122.6(7) . . ?
O34 C40 C41 126.1(7) . . ?
O33 C40 C41 111.3(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 115.5(7) . . ?
C43 C42 C31 125.9(7) . . ?
C47 C42 C31 118.7(6) . . ?
C42 C43 C44 122.2(7) . . ?
C42 C43 Br31 120.4(6) . . ?
C44 C43 Br31 117.3(6) . . ?
C45 C44 C43 119.9(8) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.2(8) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 120.0(8) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C42 122.2(7) . . ?
C46 C47 H47 118.9 . . ?
C42 C47 H47 118.9 . . ?
O31 Si31 C54 104.8(10) . . ?
O31 Si31 C51 106.3(12) . . ?
C54 Si31 C51 111.2(12) . . ?
O31 Si31 C48 110.8(16) . . ?
C54 Si31 C48 112.6(12) . . ?
C51 Si31 C48 110.8(12) . . ?
C50 C48 C49 111(2) . . ?
C50 C48 Si31 111.4(18) . . ?
C49 C48 Si31 111(2) . . ?
C50 C48 H48 107.9 . . ?
C49 C48 H48 107.9 . . ?
Si31 C48 H48 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C53 103(2) . . ?
C52 C51 Si31 115.0(16) . . ?
C53 C51 Si31 98.4(14) . . ?
C52 C51 H51 112.9 . . ?
C53 C51 H51 112.9 . . ?
Si31 C51 H51 112.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C56 108.9(15) . . ?
C55 C54 Si31 113.9(14) . . ?
C56 C54 Si31 113.3(13) . . ?
C55 C54 H54 106.7 . . ?
C56 C54 H54 106.7 . . ?
Si31 C54 H54 106.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O31 Si3A C51A 98.6(12) . . ?
O31 Si3A C48A 107.5(15) . . ?
C51A Si3A C48A 109.1(13) . . ?
O31 Si3A C54A 113.7(10) . . ?
C51A Si3A C54A 119.4(14) . . ?
C48A Si3A C54A 107.8(12) . . ?
C49A C48A C50A 111(2) . . ?
C49A C48A Si3A 113(2) . . ?
C50A C48A Si3A 113.1(17) . . ?
C49A C48A H48A 106.3 . . ?
C50A C48A H48A 106.3 . . ?
Si3A C48A H48A 106.3 . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C48A C50A H50D 109.5 . . ?
C48A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C48A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C52A C51A C53A 117.7(18) . . ?
C52A C51A Si3A 116.2(16) . . ?
C53A C51A Si3A 124.5(17) . . ?
C52A C51A H51A 94.2 . . ?
C53A C51A H51A 94.2 . . ?
Si3A C51A H51A 94.2 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51A C53A H53D 109.5 . . ?
C51A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C51A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C55A C54A C56A 107.8(15) . . ?
C55A C54A Si3A 113.0(16) . . ?
C56A C54A Si3A 115.1(14) . . ?
C55A C54A H54A 106.9 . . ?
C56A C54A H54A 106.9 . . ?
Si3A C54A H54A 106.9 . . ?
C54A C55A H55D 109.5 . . ?
C54A C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C54A C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C54A C56A H56D 109.5 . . ?
C54A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C54A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 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
Br1 C13 1.883(8) . ?
O1 C1 1.432(8) . ?
O1 Si1 1.655(5) . ?
O1 Si1A 1.66(2) . ?
O2 C2 1.456(8) . ?
O2 C3 1.470(8) . ?
O3 C10 1.356(8) . ?
O3 C9 1.452(8) . ?
O4 C10 1.193(9) . ?
C1 C2 1.506(10) . ?
C1 C12 1.519(9) . ?
C1 H1 1.0000 . ?
C2 C3 1.470(10) . ?
C2 H2 1.0000 . ?
C3 C9 1.483(9) . ?
C3 C4 1.516(10) . ?
C4 C5 1.507(9) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C6 1.325(10) . ?
C5 H5 0.9500 . ?
C6 C8 1.499(10) . ?
C6 C7 1.518(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.493(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.400(11) . ?
C12 C13 1.402(10) . ?
C13 C14 1.401(10) . ?
C14 C15 1.372(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
Si1 C21 1.872(8) . ?
Si1 C18 1.879(8) . ?
Si1 C24 1.885(8) . ?
C18 C19 1.532(10) . ?
C18 C20 1.537(11) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.538(11) . ?
C21 C23 1.563(11) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.517(13) . ?
C24 C25 1.541(12) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Si1A C21A 1.86(3) . ?
Si1A C24A 1.88(3) . ?
Si1A C18A 1.88(3) . ?
C18A C19A 1.53(3) . ?
C18A C20A 1.53(3) . ?
C18A H18A 1.0000 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A C22A 1.53(3) . ?
C21A C23A 1.60(3) . ?
C21A H21A 1.0000 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A C26A 1.54(3) . ?
C24A C25A 1.55(3) . ?
C24A H24A 1.0000 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
Br31 C43 1.906(7) . ?
O31 C31 1.426(9) . ?
O31 Si31 1.646(14) . ?
O31 Si3A 1.681(14) . ?
O32 C33 1.458(9) . ?
O32 C32 1.459(8) . ?
O33 C40 1.347(8) . ?
O33 C39 1.449(8) . ?
O34 C40 1.191(9) . ?
C31 C32 1.493(11) . ?
C31 C42 1.516(10) . ?
C31 H31 1.0000 . ?
C32 C33 1.467(10) . ?
C32 H32 1.0000 . ?
C33 C39 1.484(10) . ?
C33 C34 1.504(10) . ?
C34 C35 1.498(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.327(10) . ?
C35 H35 0.9500 . ?
C36 C38 1.490(10) . ?
C36 C37 1.501(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.490(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.391(10) . ?
C42 C47 1.426(10) . ?
C43 C44 1.396(11) . ?
C44 C45 1.368(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(11) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
Si31 C54 1.856(17) . ?
Si31 C51 1.871(17) . ?
Si31 C48 1.876(18) . ?
C48 C50 1.535(18) . ?
C48 C49 1.537(19) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.531(19) . ?
C51 C53 1.65(2) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.55(2) . ?
C54 C56 1.552(19) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Si3A C51A 1.852(17) . ?
Si3A C48A 1.889(16) . ?
Si3A C54A 1.893(17) . ?
C48A C49A 1.529(19) . ?
C48A C50A 1.530(19) . ?
C48A H48A 1.0000 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A C52A 1.515(19) . ?
C51A C53A 1.60(2) . ?
C51A H51A 1.0000 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A C55A 1.55(2) . ?
C54A C56A 1.56(2) . ?
C54A H54A 1.0000 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
