#------------------------------------------------------------------------------
#$Date: 2020-04-07 20:56:33 +0300 (Tue, 07 Apr 2020) $
#$Revision: 250444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/80/4038043.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_4038043
loop_
_publ_author_name
'Yu, Haiyong'
'Tian, Yingyuan'
'Zong, Yan'
'Zhang, Jianyu'
'Xu, Tao'
_publ_section_title
;
 Total Synthesis and Structural Reassignment of Aranorosinol A,
 Aranorosinol B, and EI-2128-1.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00028
_journal_year                    2020
_chemical_formula_sum            'C25 H33 Br N O7 Si'
_chemical_formula_weight         567.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.729(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.1583(16)
_cell_length_b                   25.873(3)
_cell_length_c                   20.170(2)
_cell_measurement_reflns_used    4948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1430
_cell_measurement_theta_min      4.1300
_cell_volume                     5605.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43770
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  0.7511
_exptl_absorpt_correction_T_min  0.7329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blank
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         10041
_refine_ls_number_restraints     1980
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.2187
_refine_ls_R_factor_gt           0.1066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3096
_refine_ls_wR_factor_ref         0.4058
_reflns_number_gt                3604
_reflns_number_total             10041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0c00028_si_002.cif
_cod_data_source_block           exp_8462
_cod_depositor_comments
;

2020-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C50 H66 Br2 N2 O14 Si2'
_cod_original_formula_weight         1135.05
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5604.8(13)
_cod_database_code               4038043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.15745(16) 0.64130(6) 0.26056(6) 0.1404(7) Uani 1 1 d U . .
Br2 Br 1.33258(14) 0.64368(6) 1.22293(5) 0.1307(7) Uani 1 1 d U . .
Si1 Si 0.8705(4) 0.53862(16) 0.8210(2) 0.1346(13) Uani 1 1 d U . .
Si2 Si 0.2852(5) 0.54375(15) 0.6468(2) 0.1376(14) Uani 1 1 d U . .
N1 N 0.2019(6) 0.6952(3) 0.5885(3) 0.0797(18) Uani 1 1 d U . .
N2 N 0.9587(7) 0.6852(3) 0.8932(3) 0.0814(19) Uani 1 1 d U . .
O1 O 0.3374(6) 0.7128(3) 0.5263(3) 0.0923(19) Uani 1 1 d U . .
O2 O 0.4131(5) 0.6477(2) 0.7471(3) 0.0838(16) Uani 1 1 d U . .
O3 O 0.2661(6) 0.6056(3) 0.6614(3) 0.0978(17) Uani 1 1 d U . .
O4 O 0.2214(5) 0.6799(2) 0.8653(3) 0.0809(16) Uani 1 1 d U . .
O5 O 0.4009(6) 0.7556(2) 0.8614(3) 0.0862(16) Uani 1 1 d U . .
O6 O 0.4410(6) 0.6961(3) 0.9947(3) 0.0897(19) Uani 1 1 d U . .
H6 H 0.3714 0.7086 0.9895 0.135 Uiso 1 1 calc R . .
O7 O 0.4640(10) 0.5723(4) 1.0063(6) 0.176(4) Uani 1 1 d U . .
O8 O 0.8247(6) 0.6996(3) 0.9570(3) 0.095(2) Uani 1 1 d U . .
O9 O 0.7450(5) 0.6486(2) 0.7298(3) 0.0862(16) Uani 1 1 d U . .
O10 O 0.8873(6) 0.6006(3) 0.8102(3) 0.0962(18) Uani 1 1 d U . .
O11 O 0.7672(6) 0.7622(3) 0.6273(3) 0.0882(17) Uani 1 1 d U . .
O12 O 0.9396(5) 0.6863(2) 0.6158(3) 0.0782(16) Uani 1 1 d U . .
O13 O 0.7240(6) 0.7085(3) 0.4885(3) 0.0872(18) Uani 1 1 d U . .
H13 H 0.7191 0.7400 0.4914 0.131 Uiso 1 1 calc R . .
O14 O 0.6947(8) 0.5838(3) 0.4715(4) 0.140(3) Uani 1 1 d U . .
C1 C -0.0391(11) 0.6600(4) 0.3441(5) 0.097(3) Uani 1 1 d U . .
C2 C -0.0765(10) 0.6678(4) 0.4017(5) 0.101(3) Uani 1 1 d U . .
H2 H -0.1600 0.6643 0.4005 0.122 Uiso 1 1 calc R . .
C3 C 0.0096(10) 0.6810(4) 0.4617(4) 0.094(2) Uani 1 1 d U . .
H3 H -0.0163 0.6850 0.5016 0.113 Uiso 1 1 calc R . .
C4 C 0.1349(9) 0.6885(4) 0.4651(4) 0.077(2) Uani 1 1 d U . .
C5 C 0.1663(10) 0.6827(4) 0.4051(4) 0.097(3) Uani 1 1 d U . .
H5 H 0.2485 0.6883 0.4049 0.116 Uiso 1 1 calc R . .
C6 C 0.0816(11) 0.6687(5) 0.3448(5) 0.104(3) Uani 1 1 d U . .
H6A H 0.1065 0.6652 0.3046 0.124 Uiso 1 1 calc R . .
C7 C 0.2316(10) 0.7003(4) 0.5279(4) 0.080(2) Uani 1 1 d U . .
C8 C 0.2981(8) 0.6955(4) 0.6536(4) 0.077(2) Uani 1 1 d U . .
H8 H 0.3618 0.7211 0.6516 0.092 Uiso 1 1 calc R . .
C9 C 0.2472(8) 0.7073(4) 0.7146(4) 0.080(2) Uani 1 1 d U . .
H9A H 0.2412 0.7443 0.7207 0.096 Uiso 1 1 calc R . .
H9B H 0.1654 0.6921 0.7082 0.096 Uiso 1 1 calc R . .
C10 C 0.3405(8) 0.6834(4) 0.7757(4) 0.077(2) Uani 1 1 d U . .
C11 C 0.3605(10) 0.6427(4) 0.6761(5) 0.090(2) Uani 1 1 d U . .
H11 H 0.4242 0.6351 0.6522 0.108 Uiso 1 1 calc R . .
C12 C 0.2800(9) 0.6521(4) 0.8195(4) 0.081(2) Uani 1 1 d U . .
H12 H 0.2342 0.6217 0.7969 0.098 Uiso 1 1 calc R . .
C13 C 0.3327(8) 0.6473(4) 0.8956(4) 0.080(2) Uani 1 1 d U . .
H13A H 0.3173 0.6145 0.9162 0.096 Uiso 1 1 calc R . .
C14 C 0.4501(9) 0.6747(4) 0.9312(4) 0.079(2) Uani 1 1 d U . .
C15 C 0.4893(9) 0.7158(4) 0.8892(4) 0.080(2) Uani 1 1 d U . .
H15 H 0.5757 0.7274 0.9066 0.096 Uiso 1 1 calc R . .
C16 C 0.4373(8) 0.7205(4) 0.8165(4) 0.079(2) Uani 1 1 d U . .
H16 H 0.4936 0.7348 0.7914 0.094 Uiso 1 1 calc R . .
C17 C 0.5550(9) 0.6346(4) 0.9512(5) 0.097(3) Uani 1 1 d U . .
H17A H 0.5533 0.6133 0.9113 0.117 Uiso 1 1 calc R . .
H17B H 0.6343 0.6525 0.9641 0.117 Uiso 1 1 calc R . .
C18 C 0.5457(12) 0.6005(5) 1.0090(6) 0.113(3) Uani 1 1 d U . .
C19 C 0.6425(13) 0.6100(7) 1.0760(7) 0.176(5) Uani 1 1 d U . .
H19A H 0.6143 0.5961 1.1132 0.263 Uiso 1 1 calc R . .
H19B H 0.6561 0.6465 1.0826 0.263 Uiso 1 1 calc R . .
H19C H 0.7190 0.5935 1.0749 0.263 Uiso 1 1 calc R . .
C20 C 0.1345(16) 0.5183(6) 0.6326(9) 0.183(5) Uani 1 1 d DU . .
H20A H 0.1385 0.4817 0.6234 0.219 Uiso 1 1 calc R . .
H20B H 0.1101 0.5218 0.6750 0.219 Uiso 1 1 calc R . .
C21 C 0.0337(17) 0.5413(7) 0.5759(9) 0.220(7) Uani 1 1 d DU . .
H21A H 0.0261 0.5774 0.5846 0.330 Uiso 1 1 calc R . .
H21B H -0.0437 0.5242 0.5738 0.330 Uiso 1 1 calc R . .
H21C H 0.0538 0.5369 0.5329 0.330 Uiso 1 1 calc R . .
C22 C 0.3935(14) 0.5349(6) 0.5923(7) 0.163(4) Uani 1 1 d DU . .
H22A H 0.4690 0.5548 0.6102 0.195 Uiso 1 1 calc R . .
H22B H 0.4157 0.4987 0.5907 0.195 Uiso 1 1 calc R . .
C23 C 0.3237(16) 0.5538(6) 0.5214(7) 0.178(6) Uani 1 1 d DU . .
H23A H 0.2420 0.5388 0.5085 0.268 Uiso 1 1 calc R . .
H23B H 0.3681 0.5439 0.4888 0.268 Uiso 1 1 calc R . .
H23C H 0.3168 0.5908 0.5221 0.268 Uiso 1 1 calc R . .
C24 C 0.4081(16) 0.5070(6) 0.7231(8) 0.178(4) Uani 1 1 d DU . .
H24A H 0.4130 0.4706 0.7125 0.214 Uiso 1 1 calc R . .
H24B H 0.4903 0.5223 0.7315 0.214 Uiso 1 1 calc R . .
C25 C 0.3570(18) 0.5142(8) 0.7834(9) 0.223(7) Uani 1 1 d DU . .
H25A H 0.3730 0.5489 0.8003 0.334 Uiso 1 1 calc R . .
H25B H 0.3963 0.4903 0.8190 0.334 Uiso 1 1 calc R . .
H25C H 0.2689 0.5081 0.7697 0.334 Uiso 1 1 calc R . .
C26 C 1.2102(11) 0.6570(4) 1.1392(4) 0.095(3) Uani 1 1 d U . .
C27 C 1.0931(11) 0.6667(4) 1.1398(4) 0.104(3) Uani 1 1 d U . .
H27 H 1.0724 0.6666 1.1815 0.125 Uiso 1 1 calc R . .
C28 C 1.0002(9) 0.6773(4) 1.0786(4) 0.093(2) Uani 1 1 d U . .
H28 H 0.9191 0.6841 1.0800 0.111 Uiso 1 1 calc R . .
C29 C 1.0289(9) 0.6774(4) 1.0175(4) 0.080(2) Uani 1 1 d U . .
C30 C 1.1525(10) 0.6680(4) 1.0187(4) 0.097(3) Uani 1 1 d U . .
H30 H 1.1755 0.6680 0.9777 0.116 Uiso 1 1 calc R . .
C31 C 1.2406(10) 0.6586(4) 1.0798(5) 0.102(3) Uani 1 1 d U . .
H31 H 1.3229 0.6533 1.0796 0.122 Uiso 1 1 calc R . .
C32 C 0.9295(9) 0.6886(4) 0.9537(4) 0.080(2) Uani 1 1 d U . .
C33 C 0.8638(8) 0.6903(4) 0.8283(4) 0.078(2) Uani 1 1 d U . .
H33 H 0.8023 0.7161 0.8332 0.094 Uiso 1 1 calc R . .
C34 C 0.7968(10) 0.6394(4) 0.8019(5) 0.093(2) Uani 1 1 d U . .
H34 H 0.7328 0.6309 0.8252 0.111 Uiso 1 1 calc R . .
C35 C 0.8191(8) 0.6859(4) 0.7048(4) 0.077(2) Uani 1 1 d U . .
C36 C 0.9152(8) 0.7053(4) 0.7701(4) 0.082(2) Uani 1 1 d U . .
H36A H 0.9956 0.6892 0.7747 0.098 Uiso 1 1 calc R . .
H36B H 0.9249 0.7425 0.7685 0.098 Uiso 1 1 calc R . .
C37 C 0.8773(8) 0.6569(4) 0.6590(4) 0.077(2) Uani 1 1 d U . .
H37 H 0.9208 0.6253 0.6791 0.092 Uiso 1 1 calc R . .
C38 C 0.8273(8) 0.6557(4) 0.5835(4) 0.077(2) Uani 1 1 d U . .
H38 H 0.8406 0.6237 0.5606 0.092 Uiso 1 1 calc R . .
C39 C 0.7117(8) 0.6852(4) 0.5501(4) 0.074(2) Uani 1 1 d U . .
C40 C 0.6739(8) 0.7244(4) 0.5953(4) 0.079(2) Uani 1 1 d U . .
H40 H 0.5885 0.7375 0.5788 0.095 Uiso 1 1 calc R . .
C41 C 0.7275(8) 0.7256(4) 0.6696(4) 0.083(2) Uani 1 1 d U . .
H41 H 0.6732 0.7392 0.6964 0.100 Uiso 1 1 calc R . .
C42 C 0.6033(9) 0.6477(4) 0.5279(5) 0.090(2) Uani 1 1 d U . .
H42A H 0.5257 0.6668 0.5154 0.108 Uiso 1 1 calc R . .
H42B H 0.6020 0.6251 0.5662 0.108 Uiso 1 1 calc R . .
C43 C 0.6140(11) 0.6148(5) 0.4663(5) 0.097(3) Uani 1 1 d U . .
C44 C 0.5214(12) 0.6243(5) 0.3998(6) 0.132(4) Uani 1 1 d U . .
H44A H 0.5316 0.6588 0.3844 0.198 Uiso 1 1 calc R . .
H44B H 0.4391 0.6205 0.4053 0.198 Uiso 1 1 calc R . .
H44C H 0.5333 0.5999 0.3663 0.198 Uiso 1 1 calc R . .
C45 C 0.7478(15) 0.5082(7) 0.7446(8) 0.183(4) Uani 1 1 d DU . .
H45A H 0.7329 0.4725 0.7548 0.219 Uiso 1 1 calc R . .
H45B H 0.6698 0.5269 0.7361 0.219 Uiso 1 1 calc R . .
C46 C 0.7968(18) 0.5109(7) 0.6834(9) 0.212(6) Uani 1 1 d DU . .
H46A H 0.8658 0.5344 0.6923 0.318 Uiso 1 1 calc R . .
H46B H 0.7324 0.5228 0.6445 0.318 Uiso 1 1 calc R . .
H46C H 0.8239 0.4772 0.6738 0.318 Uiso 1 1 calc R . .
C47 C 1.0167(15) 0.5104(6) 0.8399(9) 0.184(5) Uani 1 1 d DU . .
H47A H 1.0065 0.4745 0.8512 0.220 Uiso 1 1 calc R . .
H47B H 1.0423 0.5104 0.7976 0.220 Uiso 1 1 calc R . .
C48 C 1.1229(17) 0.5313(7) 0.8950(9) 0.222(7) Uani 1 1 d DU . .
H48A H 1.1998 0.5191 0.8882 0.333 Uiso 1 1 calc R . .
H48B H 1.1160 0.5200 0.9392 0.333 Uiso 1 1 calc R . .
H48C H 1.1214 0.5684 0.8933 0.333 Uiso 1 1 calc R . .
C49 C 0.7483(15) 0.5232(7) 0.8723(8) 0.175(4) Uani 1 1 d DU . .
H49A H 0.6727 0.5433 0.8556 0.210 Uiso 1 1 calc R . .
H49B H 0.7279 0.4867 0.8708 0.210 Uiso 1 1 calc R . .
C50 C 0.8207(18) 0.5398(8) 0.9424(9) 0.243(7) Uani 1 1 d DU . .
H50A H 0.9077 0.5335 0.9480 0.365 Uiso 1 1 calc R . .
H50B H 0.7934 0.5206 0.9763 0.365 Uiso 1 1 calc R . .
H50C H 0.8076 0.5760 0.9481 0.365 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Si1 C47 107.9(7) . . ?
O10 Si1 C45 112.0(6) . . ?
C47 Si1 C45 115.1(8) . . ?
O10 Si1 C49 113.0(6) . . ?
C47 Si1 C49 123.1(8) . . ?
C45 Si1 C49 83.9(7) . . ?
O3 Si2 C20 103.2(7) . . ?
O3 Si2 C22 111.2(6) . . ?
C20 Si2 C22 127.2(8) . . ?
O3 Si2 C24 114.7(6) . . ?
C20 Si2 C24 112.0(8) . . ?
C22 Si2 C24 88.7(7) . . ?
C7 N1 C8 120.8(8) . . ?
C32 N2 C33 121.0(8) . . ?
C11 O2 C10 110.0(7) . . ?
C11 O3 Si2 125.3(7) . . ?
C12 O4 C13 60.9(5) . . ?
C16 O5 C15 60.2(5) . . ?
C34 O9 C35 110.7(7) . . ?
C34 O10 Si1 127.8(7) . . ?
C41 O11 C40 60.9(5) . . ?
C37 O12 C38 60.1(5) . . ?
C2 C1 C6 120.1(10) . . ?
C2 C1 Br1 119.8(9) . . ?
C6 C1 Br1 119.9(7) . . ?
C1 C2 C3 119.4(10) . . ?
C2 C3 C4 122.1(8) . . ?
C5 C4 C3 116.1(8) . . ?
C5 C4 C7 119.3(9) . . ?
C3 C4 C7 124.6(8) . . ?
C4 C5 C6 122.6(10) . . ?
C1 C6 C5 119.6(9) . . ?
O1 C7 N1 121.2(8) . . ?
O1 C7 C4 121.5(8) . . ?
N1 C7 C4 117.3(9) . . ?
N1 C8 C9 112.7(7) . . ?
N1 C8 C11 115.1(8) . . ?
C9 C8 C11 100.2(7) . . ?
C10 C9 C8 104.5(7) . . ?
O2 C10 C12 106.5(8) . . ?
O2 C10 C16 103.2(7) . . ?
C12 C10 C16 113.2(7) . . ?
O2 C10 C9 105.8(6) . . ?
C12 C10 C9 112.5(7) . . ?
C16 C10 C9 114.5(8) . . ?
O3 C11 O2 111.3(8) . . ?
O3 C11 C8 107.0(8) . . ?
O2 C11 C8 104.5(7) . . ?
O4 C12 C10 117.5(8) . . ?
O4 C12 C13 60.6(5) . . ?
C10 C12 C13 122.7(8) . . ?
O4 C13 C14 117.1(8) . . ?
O4 C13 C12 58.6(5) . . ?
C14 C13 C12 120.4(8) . . ?
O6 C14 C13 110.5(7) . . ?
O6 C14 C15 109.6(8) . . ?
C13 C14 C15 114.8(7) . . ?
O6 C14 C17 105.2(7) . . ?
C13 C14 C17 108.2(8) . . ?
C15 C14 C17 108.1(8) . . ?
C16 C15 O5 59.5(5) . . ?
C16 C15 C14 122.8(8) . . ?
O5 C15 C14 117.1(8) . . ?
O5 C16 C15 60.3(5) . . ?
O5 C16 C10 118.0(7) . . ?
C15 C16 C10 122.5(8) . . ?
C18 C17 C14 113.4(9) . . ?
O7 C18 C17 123.9(12) . . ?
O7 C18 C19 120.7(14) . . ?
C17 C18 C19 114.9(12) . . ?
C21 C20 Si2 117.8(14) . . ?
C23 C22 Si2 105.6(11) . . ?
C25 C24 Si2 103.5(12) . . ?
C31 C26 C27 119.4(9) . . ?
C31 C26 Br2 120.7(9) . . ?
C27 C26 Br2 119.8(7) . . ?
C26 C27 C28 121.2(9) . . ?
C29 C28 C27 120.0(10) . . ?
C28 C29 C30 117.4(8) . . ?
C28 C29 C32 118.9(9) . . ?
C30 C29 C32 123.6(8) . . ?
C31 C30 C29 120.6(9) . . ?
C26 C31 C30 121.2(11) . . ?
O8 C32 N2 122.2(8) . . ?
O8 C32 C29 120.0(8) . . ?
N2 C32 C29 117.7(9) . . ?
N2 C33 C36 113.1(7) . . ?
N2 C33 C34 113.8(8) . . ?
C36 C33 C34 101.9(7) . . ?
O10 C34 O9 108.6(8) . . ?
O10 C34 C33 107.8(8) . . ?
O9 C34 C33 103.5(8) . . ?
O9 C35 C37 105.7(8) . . ?
O9 C35 C41 104.1(7) . . ?
C37 C35 C41 114.5(7) . . ?
O9 C35 C36 104.5(6) . . ?
C37 C35 C36 112.3(7) . . ?
C41 C35 C36 114.4(8) . . ?
C33 C36 C35 105.1(7) . . ?
O12 C37 C35 118.1(8) . . ?
O12 C37 C38 60.3(5) . . ?
C35 C37 C38 123.5(8) . . ?
C37 C38 O12 59.6(5) . . ?
C37 C38 C39 119.7(8) . . ?
O12 C38 C39 116.9(8) . . ?
O13 C39 C38 109.6(7) . . ?
O13 C39 C40 110.9(7) . . ?
C38 C39 C40 114.9(7) . . ?
O13 C39 C42 105.8(7) . . ?
C38 C39 C42 109.1(8) . . ?
C40 C39 C42 106.1(8) . . ?
O11 C40 C41 58.8(5) . . ?
O11 C40 C39 116.1(7) . . ?
C41 C40 C39 122.4(8) . . ?
O11 C41 C40 60.3(5) . . ?
O11 C41 C35 117.4(8) . . ?
C40 C41 C35 121.1(8) . . ?
C39 C42 C43 111.1(8) . . ?
O14 C43 C44 121.4(11) . . ?
O14 C43 C42 121.6(10) . . ?
C44 C43 C42 116.9(10) . . ?
C46 C45 Si1 107.7(12) . . ?
C48 C47 Si1 121.4(13) . . ?
C50 C49 Si1 99.6(13) . . ?
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 C1 1.901(10) . ?
Br2 C26 1.893(9) . ?
Si1 O10 1.636(8) . ?
Si1 C47 1.732(17) . ?
Si1 C45 1.931(16) . ?
Si1 C49 1.962(17) . ?
Si2 O3 1.650(8) . ?
Si2 C20 1.755(17) . ?
Si2 C22 1.856(16) . ?
Si2 C24 2.002(16) . ?
N1 C7 1.358(10) . ?
N1 C8 1.452(10) . ?
N2 C32 1.348(10) . ?
N2 C33 1.450(10) . ?
O1 C7 1.232(10) . ?
O2 C11 1.398(10) . ?
O2 C10 1.447(10) . ?
O3 C11 1.398(11) . ?
O4 C12 1.458(10) . ?
O4 C13 1.488(10) . ?
O5 C16 1.418(10) . ?
O5 C15 1.430(10) . ?
O6 C14 1.425(9) . ?
O7 C18 1.157(13) . ?
O8 C32 1.223(10) . ?
O9 C34 1.433(10) . ?
O9 C35 1.448(10) . ?
O10 C34 1.401(11) . ?
O11 C41 1.423(10) . ?
O11 C40 1.446(10) . ?
O12 C37 1.466(10) . ?
O12 C38 1.476(10) . ?
O13 C39 1.420(10) . ?
O14 C43 1.188(12) . ?
C1 C2 1.352(13) . ?
C1 C6 1.362(13) . ?
C2 C3 1.370(12) . ?
C3 C4 1.395(12) . ?
C4 C5 1.356(11) . ?
C4 C7 1.456(12) . ?
C5 C6 1.371(12) . ?
C8 C9 1.519(11) . ?
C8 C11 1.545(13) . ?
C9 C10 1.514(11) . ?
C10 C12 1.489(12) . ?
C10 C16 1.511(12) . ?
C12 C13 1.493(11) . ?
C13 C14 1.490(12) . ?
C14 C15 1.496(12) . ?
C14 C17 1.534(13) . ?
C15 C16 1.429(11) . ?
C17 C18 1.489(15) . ?
C18 C19 1.504(15) . ?
C20 C21 1.492(9) . ?
C22 C23 1.511(9) . ?
C24 C25 1.487(9) . ?
C26 C31 1.332(13) . ?
C26 C27 1.334(13) . ?
C27 C28 1.408(12) . ?
C28 C29 1.354(11) . ?
C29 C30 1.394(12) . ?
C29 C32 1.482(11) . ?
C30 C31 1.374(12) . ?
C33 C36 1.493(11) . ?
C33 C34 1.536(13) . ?
C35 C37 1.471(12) . ?
C35 C41 1.486(12) . ?
C35 C36 1.539(10) . ?
C37 C38 1.472(11) . ?
C38 C39 1.493(11) . ?
C39 C40 1.500(12) . ?
C39 C42 1.522(12) . ?
C40 C41 1.454(11) . ?
C42 C43 1.538(14) . ?
C43 C44 1.475(13) . ?
C45 C46 1.482(9) . ?
C47 C48 1.491(9) . ?
C49 C50 1.489(9) . ?
