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#$Date: 2025-07-06 17:12:14 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300594 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574283.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_1574283
loop_
_publ_author_name
'Cao, Qiuhui'
'Yang, Yuntian'
'Mei, Yiwen'
'Ji, Minghui'
'Wang, Fei'
'Feng, Xiaoming'
'Cao, Weidi'
_publ_section_title
;
 Catalytic asymmetric construction of 1,5-remote Si- and C-stereocenters
 via desymmetrizing ene reaction of bis(methallyl)silanes
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              8454
_journal_page_last               8459
_journal_paper_doi               10.1039/D5SC01054C
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C35 H34 Br N3 O2 Si)'
_chemical_formula_sum            'C70 H68 Br2 N6 O4 Si2'
_chemical_formula_weight         1273.30
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-10-25 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1097(2)
_cell_length_b                   31.4596(10)
_cell_length_c                   14.5274(4)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.07
_cell_volume                     3218.55(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX5'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38344
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.437
_diffrn_reflns_theta_min         3.071
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.3737
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       rod
_exptl_crystal_F_000             1320
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, PE'
_exptl_crystal_size_max          0.652
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
; 
 Flack x determined using 5379 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.042(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         11760
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0729P)²+1.0447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                11527
_reflns_number_total             11760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01054c2.cif
_cod_data_source_block           gsl032
_cod_depositor_comments
'Adding full bibliography for 1574283--1574284.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1574283
_shelx_shelxl_version_number     2019/1
_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   0.307
_shelx_estimated_absorpt_t_max   0.733
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
Br1A Br -0.03465(7) 0.63043(2) -0.15132(3) 0.04519(15) Uani 1 1 d . . . . .
Si1A Si 0.2400(3) 0.39539(5) 0.11401(11) 0.0499(4) Uani 1 1 d . . . . .
O1A O -0.1315(5) 0.48998(11) 0.2972(2) 0.0330(7) Uani 1 1 d D . . . .
H1OA H -0.234(6) 0.4963(19) 0.317(4) 0.036(15) Uiso 1 1 d D . . . .
O2A O 0.1588(4) 0.63143(10) 0.32180(19) 0.0294(6) Uani 1 1 d . . . . .
N1A N 0.0991(5) 0.55688(11) 0.3999(2) 0.0266(7) Uani 1 1 d . . . . .
N2A N 0.0608(5) 0.56284(11) 0.3051(2) 0.0266(7) Uani 1 1 d D . . . .
H2NA H -0.010(6) 0.5446(13) 0.269(3) 0.023(11) Uiso 1 1 d D . . . .
N3A N 0.2176(7) 0.50518(15) 0.9078(3) 0.0421(10) Uani 1 1 d . . . . .
C1A C 0.0769(6) 0.51887(13) 0.4311(3) 0.0254(8) Uani 1 1 d . . . . .
C2A C 0.0171(6) 0.47975(14) 0.3715(3) 0.0296(8) Uani 1 1 d . . . . .
H2AA H -0.031163 0.457619 0.411815 0.035 Uiso 1 1 calc R U . . .
C3A C 0.1855(7) 0.46147(15) 0.3301(3) 0.0367(10) Uani 1 1 d . . . . .
H3AA H 0.218694 0.480805 0.280977 0.044 Uiso 1 1 calc R U . . .
H3AB H 0.296657 0.459635 0.379062 0.044 Uiso 1 1 calc R U . . .
C4A C 0.1417(10) 0.41748(18) 0.2887(4) 0.0535(15) Uani 1 1 d . . . . .
C5A C 0.0586(10) 0.4132(2) 0.1870(5) 0.0568(15) Uani 1 1 d . . . . .
H5AA H 0.006331 0.441007 0.163959 0.068 Uiso 1 1 calc R U . . .
H5AB H -0.047080 0.392490 0.181281 0.068 Uiso 1 1 calc R U . . .
C6A C 0.1636(17) 0.3840(2) 0.3399(6) 0.084(3) Uani 1 1 d . . . . .
H6AA H 0.127845 0.356947 0.313992 0.125 Uiso 1 1 calc R U . . .
H6AB H 0.215375 0.386265 0.403526 0.125 Uiso 1 1 calc R U . . .
C7A C 0.4522(13) 0.4325(2) 0.1349(6) 0.073(2) Uani 1 1 d . . . . .
H7AA H 0.415967 0.460648 0.109648 0.110 Uiso 1 1 calc R U . . .
H7AB H 0.555771 0.421139 0.104142 0.110 Uiso 1 1 calc R U . . .
H7AC H 0.494415 0.434817 0.201868 0.110 Uiso 1 1 calc R U . . .
C8A C 0.141(2) 0.4000(3) -0.0107(6) 0.103(4) Uani 1 1 d D . . . .
H8AA H 0.002545 0.394503 -0.015298 0.123 Uiso 1 1 calc R U . . .
H8AB H 0.155278 0.430037 -0.028745 0.123 Uiso 1 1 calc R U . . .
C9A C 0.2137(15) 0.3733(2) -0.0828(5) 0.074(2) Uani 1 1 d D . . . .
C10A C 0.4190(18) 0.3699(4) -0.0840(8) 0.106(4) Uani 1 1 d D . . . .
H10A H 0.444225 0.348644 -0.130107 0.159 Uiso 1 1 calc R U . . .
H10B H 0.481007 0.361224 -0.022398 0.159 Uiso 1 1 calc R U . . .
H10C H 0.469148 0.397499 -0.100211 0.159 Uiso 1 1 calc R U . . .
C11A C 0.095(2) 0.3505(4) -0.1444(7) 0.109(4) Uani 1 1 d D . . . .
H11A H 0.145059 0.332517 -0.187694 0.163 Uiso 1 1 calc R U . . .
H11B H -0.038148 0.352380 -0.144407 0.163 Uiso 1 1 calc R U . . .
C21A C 0.0959(6) 0.60197(14) 0.2714(3) 0.0264(8) Uani 1 1 d . . . . .
C22A C 0.0581(6) 0.60671(14) 0.1678(3) 0.0254(8) Uani 1 1 d . . . . .
C23A C 0.0949(7) 0.64651(14) 0.1321(3) 0.0321(9) Uani 1 1 d . . . . .
H23A H 0.140027 0.668861 0.173250 0.038 Uiso 1 1 calc R U . . .
C24A C 0.0663(7) 0.65386(16) 0.0368(3) 0.0361(10) Uani 1 1 d . . . . .
H24A H 0.088568 0.681138 0.012392 0.043 Uiso 1 1 calc R U . . .
C25A C 0.0050(6) 0.62066(16) -0.0213(3) 0.0332(9) Uani 1 1 d . . . . .
C26A C -0.0291(7) 0.58094(16) 0.0119(3) 0.0342(9) Uani 1 1 d . . . . .
H26A H -0.070111 0.558472 -0.029769 0.041 Uiso 1 1 calc R U . . .
C27A C -0.0026(6) 0.57406(15) 0.1073(3) 0.0318(9) Uani 1 1 d . . . . .
H27A H -0.026433 0.546748 0.131121 0.038 Uiso 1 1 calc R U . . .
C31A C 0.3179(8) 0.33972(16) 0.1481(4) 0.0412(11) Uani 1 1 d . . . . .
C32A C 0.1831(8) 0.3055(2) 0.1348(4) 0.0501(12) Uani 1 1 d . . . . .
H32A H 0.056263 0.311416 0.108111 0.060 Uiso 1 1 calc R U . . .
C33A C 0.2324(9) 0.26498(19) 0.1593(5) 0.0534(14) Uani 1 1 d . . . . .
H33A H 0.140531 0.242912 0.149995 0.064 Uiso 1 1 calc R U . . .
C34A C 0.4217(9) 0.25565(19) 0.1989(4) 0.0470(12) Uani 1 1 d . . . . .
C35A C 0.4824(12) 0.2125(2) 0.2224(5) 0.0618(17) Uani 1 1 d . . . . .
H35A H 0.394891 0.189570 0.212386 0.074 Uiso 1 1 calc R U . . .
C36A C 0.6697(11) 0.2050(2) 0.2598(5) 0.0619(17) Uani 1 1 d . . . . .
H36A H 0.711546 0.176981 0.275915 0.074 Uiso 1 1 calc R U . . .
C37A C 0.7936(12) 0.2384(3) 0.2731(5) 0.0676(19) Uani 1 1 d . . . . .
H37A H 0.921440 0.232922 0.298865 0.081 Uiso 1 1 calc R U . . .
C38A C 0.7418(10) 0.2790(2) 0.2512(5) 0.0585(15) Uani 1 1 d . . . . .
H38A H 0.832801 0.301239 0.261274 0.070 Uiso 1 1 calc R U . . .
C39A C 0.5564(9) 0.28808(17) 0.2141(4) 0.0433(11) Uani 1 1 d . . . . .
C40A C 0.4946(9) 0.33035(18) 0.1872(4) 0.0456(11) Uani 1 1 d . . . . .
H40A H 0.584120 0.352855 0.197653 0.055 Uiso 1 1 calc R U . . .
C41A C 0.1178(6) 0.51492(13) 0.5337(3) 0.0252(8) Uani 1 1 d . . . . .
C42A C 0.1193(7) 0.47547(15) 0.5781(3) 0.0360(9) Uani 1 1 d . . . . .
H42A H 0.099665 0.450236 0.542108 0.043 Uiso 1 1 calc R U . . .
C43A C 0.1496(7) 0.47293(16) 0.6752(3) 0.0377(10) Uani 1 1 d . . . . .
H43A H 0.150372 0.445945 0.704590 0.045 Uiso 1 1 calc R U . . .
C44A C 0.1786(6) 0.50955(14) 0.7291(3) 0.0281(8) Uani 1 1 d . . . . .
C45A C 0.1836(6) 0.54925(14) 0.6847(3) 0.0294(8) Uani 1 1 d . . . . .
H45A H 0.208661 0.574410 0.720390 0.035 Uiso 1 1 calc R U . . .
C46A C 0.1519(6) 0.55136(13) 0.5889(3) 0.0274(8) Uani 1 1 d . . . . .
H46A H 0.153243 0.578329 0.559613 0.033 Uiso 1 1 calc R U . . .
C47A C 0.2021(6) 0.50691(15) 0.8286(3) 0.0323(9) Uani 1 1 d . . . . .
Br1B Br 0.71382(8) 0.47650(2) 0.93329(4) 0.04871(16) Uani 1 1 d . . . . .
Si1B Si 0.8370(2) 0.74271(4) 0.44882(9) 0.0408(3) Uani 1 1 d . . . . .
O1B O 0.4388(4) 0.61780(10) 0.4772(2) 0.0296(6) Uani 1 1 d D . . . .
H1OB H 0.326(4) 0.6181(15) 0.452(3) 0.023(12) Uiso 1 1 d D . . . .
O2B O 0.6541(5) 0.47037(11) 0.4590(2) 0.0396(7) Uani 1 1 d . . . . .
N1B N 0.5865(5) 0.54636(12) 0.3793(2) 0.0278(7) Uani 1 1 d . . . . .
N2B N 0.5946(5) 0.54066(12) 0.4736(3) 0.0291(7) Uani 1 1 d D . . . .
H2NB H 0.551(8) 0.5617(14) 0.507(4) 0.036(14) Uiso 1 1 d D . . . .
N3B N 0.4647(7) 0.60473(15) -0.1275(3) 0.0417(9) Uani 1 1 d . . . . .
C1B C 0.5686(6) 0.58479(13) 0.3477(3) 0.0242(8) Uani 1 1 d . . . . .
C2B C 0.5630(6) 0.62445(13) 0.4082(3) 0.0263(8) Uani 1 1 d . . . . .
H2BA H 0.517272 0.649273 0.368259 0.032 Uiso 1 1 calc R U . . .
C3B C 0.7645(6) 0.63328(14) 0.4571(3) 0.0279(8) Uani 1 1 d . . . . .
H3BA H 0.822536 0.606111 0.480789 0.034 Uiso 1 1 calc R U . . .
H3BB H 0.841885 0.644700 0.411096 0.034 Uiso 1 1 calc R U . . .
C4B C 0.7711(6) 0.66453(13) 0.5377(3) 0.0290(8) Uani 1 1 d . . . . .
C5B C 0.6900(8) 0.70807(14) 0.5184(3) 0.0370(10) Uani 1 1 d . . . . .
H5BA H 0.679314 0.722286 0.578297 0.044 Uiso 1 1 calc R U . . .
H5BB H 0.560351 0.705364 0.484019 0.044 Uiso 1 1 calc R U . . .
C6B C 0.8497(8) 0.65285(15) 0.6214(3) 0.0387(10) Uani 1 1 d . . . . .
H6BA H 0.856153 0.672306 0.671715 0.058 Uiso 1 1 calc R U . . .
H6BB H 0.899923 0.624989 0.631306 0.058 Uiso 1 1 calc R U . . .
C7B C 1.0903(9) 0.7250(2) 0.4609(4) 0.0535(13) Uani 1 1 d . . . . .
H7BA H 1.166088 0.746344 0.433471 0.080 Uiso 1 1 calc R U . . .
H7BB H 1.098170 0.697800 0.428598 0.080 Uiso 1 1 calc R U . . .
H7BC H 1.139210 0.721446 0.526840 0.080 Uiso 1 1 calc R U . . .
C8BX C 0.866(4) 0.7982(11) 0.498(3) 0.059(8) Uani 0.460(18) 1 d D . P A 1
H8BA H 0.738005 0.811381 0.490961 0.070 Uiso 0.460(18) 1 calc R U P A 1
H8BB H 0.908254 0.795497 0.565584 0.070 Uiso 0.460(18) 1 calc R U P A 1
C9BX C 0.998(4) 0.8295(7) 0.4600(17) 0.118(7) Uani 0.460(18) 1 d D . P A 1
C10X C 0.908(5) 0.8533(7) 0.3810(17) 0.118(7) Uani 0.460(18) 1 d D . P A 1
H10D H 0.774646 0.858459 0.387874 0.177 Uiso 0.460(18) 1 calc R U P A 1
H10E H 0.914822 0.837144 0.323896 0.177 Uiso 0.460(18) 1 calc R U P A 1
H10F H 0.973302 0.880608 0.377547 0.177 Uiso 0.460(18) 1 calc R U P A 1
C11X C 1.181(4) 0.8367(7) 0.5079(17) 0.118(7) Uani 0.460(18) 1 d D . P A 1
H11D H 1.257602 0.858936 0.488890 0.177 Uiso 0.460(18) 1 calc R U P A 1
H11E H 1.228736 0.819232 0.559341 0.177 Uiso 0.460(18) 1 calc R U P A 1
C8BY C 0.796(4) 0.7992(8) 0.493(2) 0.053(6) Uani 0.540(18) 1 d D . P A 2
H8BC H 0.666261 0.800199 0.510464 0.064 Uiso 0.540(18) 1 calc R U P A 2
H8BD H 0.885910 0.803782 0.550310 0.064 Uiso 0.540(18) 1 calc R U P A 2
C9BY C 0.816(3) 0.8360(5) 0.4281(15) 0.102(4) Uani 0.540(18) 1 d D . P A 2
C10Y C 0.650(3) 0.8545(5) 0.3820(16) 0.102(4) Uani 0.540(18) 1 d D . P A 2
H10G H 0.663383 0.885470 0.382518 0.152 Uiso 0.540(18) 1 calc R U P A 2
H10H H 0.541872 0.846493 0.413608 0.152 Uiso 0.540(18) 1 calc R U P A 2
H10I H 0.628196 0.844341 0.317613 0.152 Uiso 0.540(18) 1 calc R U P A 2
C11Y C 1.004(3) 0.8466(6) 0.4153(19) 0.102(4) Uani 0.540(18) 1 d D . P A 2
H11F H 1.025969 0.868045 0.372036 0.152 Uiso 0.540(18) 1 calc R U P A 2
H11G H 1.107909 0.832241 0.449927 0.152 Uiso 0.540(18) 1 calc R U P A 2
C21B C 0.6289(6) 0.50063(14) 0.5079(3) 0.0310(9) Uani 1 1 d . . . . .
C22B C 0.6433(6) 0.49663(15) 0.6116(3) 0.0301(9) Uani 1 1 d . . . . .
C23B C 0.6431(10) 0.45541(19) 0.6481(4) 0.0515(13) Uani 1 1 d . . . . .
H23B H 0.627036 0.431653 0.607415 0.062 Uiso 1 1 calc R U . . .
C24B C 0.6662(10) 0.44921(18) 0.7435(4) 0.0544(15) Uani 1 1 d . . . . .
H24B H 0.670924 0.421287 0.768566 0.065 Uiso 1 1 calc R U . . .
C25B C 0.6824(7) 0.48451(17) 0.8021(3) 0.0386(11) Uani 1 1 d . . . . .
C26B C 0.6829(7) 0.52518(16) 0.7682(3) 0.0349(9) Uani 1 1 d . . . . .
H26B H 0.697217 0.548782 0.809348 0.042 Uiso 1 1 calc R U . . .
C27B C 0.6621(6) 0.53129(14) 0.6722(3) 0.0316(9) Uani 1 1 d . . . . .
H27B H 0.660724 0.559320 0.647800 0.038 Uiso 1 1 calc R U . . .
C31B C 0.7326(8) 0.74174(15) 0.3233(3) 0.0391(10) Uani 1 1 d . . . . .
C32B C 0.8417(8) 0.73021(17) 0.2523(4) 0.0432(11) Uani 1 1 d . . . . .
H32B H 0.968793 0.720818 0.269054 0.052 Uiso 1 1 calc R U . . .
C33B C 0.7680(9) 0.73231(18) 0.1603(4) 0.0461(12) Uani 1 1 d . . . . .
H33B H 0.845888 0.725085 0.114465 0.055 Uiso 1 1 calc R U . . .
C34B C 0.5791(8) 0.74498(16) 0.1324(4) 0.0405(10) Uani 1 1 d . . . . .
C35B C 0.4981(10) 0.7476(2) 0.0376(4) 0.0514(13) Uani 1 1 d . . . . .
H35B H 0.573666 0.740617 -0.009374 0.062 Uiso 1 1 calc R U . . .
C36B C 0.3167(10) 0.7596(2) 0.0128(5) 0.0602(16) Uani 1 1 d . . . . .
H36B H 0.265712 0.760660 -0.051092 0.072 Uiso 1 1 calc R U . . .
C37B C 0.2027(10) 0.7706(3) 0.0797(6) 0.0677(19) Uani 1 1 d . . . . .
H37B H 0.074966 0.779143 0.061448 0.081 Uiso 1 1 calc R U . . .
C38B C 0.2766(9) 0.7689(3) 0.1737(5) 0.0617(17) Uani 1 1 d . . . . .
H38B H 0.199334 0.776809 0.219286 0.074 Uiso 1 1 calc R U . . .
C39B C 0.4642(8) 0.75558(18) 0.2015(4) 0.0441(11) Uani 1 1 d . . . . .
C40B C 0.5474(9) 0.75358(18) 0.2960(4) 0.0476(12) Uani 1 1 d . . . . .
H40B H 0.471365 0.760783 0.342598 0.057 Uiso 1 1 calc R U . . .
C41B C 0.5543(6) 0.58924(13) 0.2452(3) 0.0251(8) Uani 1 1 d . . . . .
C42B C 0.5876(6) 0.62760(15) 0.2031(3) 0.0301(8) Uani 1 1 d . . . . .
H42B H 0.625019 0.651726 0.240475 0.036 Uiso 1 1 calc R U . . .
C43B C 0.5668(6) 0.63119(16) 0.1066(3) 0.0318(8) Uani 1 1 d . . . . .
H43B H 0.591229 0.657518 0.078477 0.038 Uiso 1 1 calc R U . . .
C44B C 0.5108(6) 0.59644(15) 0.0522(3) 0.0291(8) Uani 1 1 d . . . . .
C45B C 0.4785(6) 0.55736(15) 0.0922(3) 0.0310(9) Uani 1 1 d . . . . .
H45B H 0.442452 0.533332 0.054193 0.037 Uiso 1 1 calc R U . . .
C46B C 0.4998(6) 0.55403(14) 0.1880(3) 0.0290(8) Uani 1 1 d . . . . .
H46B H 0.477248 0.527496 0.215748 0.035 Uiso 1 1 calc R U . . .
C47B C 0.4850(6) 0.60074(15) -0.0479(3) 0.0324(9) Uani 1 1 d . . . . .
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'
Si Si 0.2541 0.3302 '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'
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
C8A Si1A C5A 109.4(5) . . ?
C8A Si1A C31A 112.8(3) . . ?
C5A Si1A C31A 109.4(3) . . ?
C8A Si1A C7A 107.2(5) . . ?
C5A Si1A C7A 108.7(3) . . ?
C31A Si1A C7A 109.3(3) . . ?
C1A N1A N2A 117.3(3) . . ?
C21A N2A N1A 117.5(3) . . ?
N1A C1A C41A 114.3(4) . . ?
N1A C1A C2A 125.6(4) . . ?
C41A C1A C2A 120.1(4) . . ?
O1A C2A C3A 108.8(4) . . ?
O1A C2A C1A 111.3(3) . . ?
C3A C2A C1A 110.7(4) . . ?
C4A C3A C2A 111.7(4) . . ?
C6A C4A C5A 119.3(6) . . ?
C6A C4A C3A 121.0(6) . . ?
C5A C4A C3A 119.6(5) . . ?
C4A C5A Si1A 111.9(5) . . ?
C9A C8A Si1A 121.2(6) . . ?
C11A C9A C10A 119.1(9) . . ?
C11A C9A C8A 121.3(11) . . ?
C10A C9A C8A 119.5(9) . . ?
O2A C21A N2A 122.6(4) . . ?
O2A C21A C22A 121.6(4) . . ?
N2A C21A C22A 115.8(4) . . ?
C27A C22A C23A 119.3(4) . . ?
C27A C22A C21A 124.1(4) . . ?
C23A C22A C21A 116.5(4) . . ?
C24A C23A C22A 120.7(4) . . ?
C25A C24A C23A 118.4(4) . . ?
C26A C25A C24A 122.2(4) . . ?
C26A C25A Br1A 119.2(4) . . ?
C24A C25A Br1A 118.6(4) . . ?
C25A C26A C27A 119.0(4) . . ?
C22A C27A C26A 120.4(4) . . ?
C40A C31A C32A 117.5(5) . . ?
C40A C31A Si1A 122.8(4) . . ?
C32A C31A Si1A 119.7(4) . . ?
C33A C32A C31A 121.7(6) . . ?
C32A C33A C34A 119.8(6) . . ?
C39A C34A C33A 120.3(5) . . ?
C39A C34A C35A 118.1(6) . . ?
C33A C34A C35A 121.6(6) . . ?
C36A C35A C34A 119.2(6) . . ?
C37A C36A C35A 119.4(6) . . ?
C38A C37A C36A 122.8(7) . . ?
C37A C38A C39A 120.0(7) . . ?
C38A C39A C34A 120.5(5) . . ?
C38A C39A C40A 122.4(6) . . ?
C34A C39A C40A 117.1(5) . . ?
C31A C40A C39A 123.6(5) . . ?
C42A C41A C46A 118.2(4) . . ?
C42A C41A C1A 121.7(4) . . ?
C46A C41A C1A 120.1(4) . . ?
C41A C42A C43A 120.4(4) . . ?
C44A C43A C42A 120.7(4) . . ?
C43A C44A C45A 119.2(4) . . ?
C43A C44A C47A 120.4(4) . . ?
C45A C44A C47A 120.4(4) . . ?
C46A C45A C44A 119.6(4) . . ?
C45A C46A C41A 122.0(4) . . ?
N3A C47A C44A 178.7(5) . . ?
C7B Si1B C31B 109.5(3) . . ?
C7B Si1B C8BX 100.9(9) . . ?
C31B Si1B C8BX 113.1(10) . . ?
C7B Si1B C5B 111.9(3) . . ?
C31B Si1B C5B 109.6(2) . . ?
C8BX Si1B C5B 111.6(9) . . ?
C7B Si1B C8BY 115.7(9) . . ?
C31B Si1B C8BY 106.3(8) . . ?
C5B Si1B C8BY 103.5(7) . . ?
C1B N1B N2B 117.7(3) . . ?
C21B N2B N1B 117.7(4) . . ?
N1B C1B C41B 115.7(4) . . ?
N1B C1B C2B 124.6(4) . . ?
C41B C1B C2B 119.7(3) . . ?
O1B C2B C1B 110.4(3) . . ?
O1B C2B C3B 109.0(3) . . ?
C1B C2B C3B 108.5(3) . . ?
C4B C3B C2B 113.6(3) . . ?
C6B C4B C5B 122.0(4) . . ?
C6B C4B C3B 119.5(4) . . ?
C5B C4B C3B 118.5(4) . . ?
C4B C5B Si1B 113.5(3) . . ?
C9BX C8BX Si1B 120(3) . . ?
C11X C9BX C10X 126(2) . . ?
C11X C9BX C8BX 120(2) . . ?
C10X C9BX C8BX 113(2) . . ?
C9BY C8BY Si1B 118(2) . . ?
C10Y C9BY C11Y 126.1(19) . . ?
C10Y C9BY C8BY 118.0(19) . . ?
C11Y C9BY C8BY 115.7(19) . . ?
O2B C21B N2B 122.9(4) . . ?
O2B C21B C22B 121.7(4) . . ?
N2B C21B C22B 115.4(4) . . ?
C27B C22B C23B 119.3(4) . . ?
C27B C22B C21B 123.7(4) . . ?
C23B C22B C21B 117.0(4) . . ?
C24B C23B C22B 120.2(5) . . ?
C23B C24B C25B 119.1(5) . . ?
C26B C25B C24B 121.9(5) . . ?
C26B C25B Br1B 118.5(4) . . ?
C24B C25B Br1B 119.6(4) . . ?
C25B C26B C27B 118.8(5) . . ?
C26B C27B C22B 120.7(4) . . ?
C40B C31B C32B 117.2(5) . . ?
C40B C31B Si1B 120.9(4) . . ?
C32B C31B Si1B 121.9(4) . . ?
C33B C32B C31B 121.5(5) . . ?
C32B C33B C34B 121.2(5) . . ?
C33B C34B C39B 118.9(5) . . ?
C33B C34B C35B 122.7(5) . . ?
C39B C34B C35B 118.5(5) . . ?
C36B C35B C34B 121.4(6) . . ?
C35B C36B C37B 120.8(6) . . ?
C36B C37B C38B 119.8(6) . . ?
C37B C38B C39B 120.5(7) . . ?
C38B C39B C34B 118.9(6) . . ?
C38B C39B C40B 123.0(6) . . ?
C34B C39B C40B 118.0(5) . . ?
C31B C40B C39B 123.2(5) . . ?
C42B C41B C46B 118.3(4) . . ?
C42B C41B C1B 122.1(4) . . ?
C46B C41B C1B 119.5(4) . . ?
C41B C42B C43B 120.9(4) . . ?
C44B C43B C42B 119.7(4) . . ?
C43B C44B C45B 121.0(4) . . ?
C43B C44B C47B 119.3(4) . . ?
C45B C44B C47B 119.7(4) . . ?
C46B C45B C44B 119.0(4) . . ?
C45B C46B C41B 121.2(4) . . ?
N3B C47B C44B 179.1(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
Br1A C25A 1.897(4) . ?
Si1A C8A 1.858(8) . ?
Si1A C5A 1.865(7) . ?
Si1A C31A 1.883(5) . ?
Si1A C7A 1.899(9) . ?
O1A C2A 1.439(5) . ?
O2A C21A 1.227(6) . ?
N1A C1A 1.296(6) . ?
N1A N2A 1.379(5) . ?
N2A C21A 1.360(6) . ?
N3A C47A 1.142(7) . ?
C1A C41A 1.484(6) . ?
C1A C2A 1.531(6) . ?
C2A C3A 1.525(6) . ?
C3A C4A 1.524(8) . ?
C4A C6A 1.287(10) . ?
C4A C5A 1.519(10) . ?
C8A C9A 1.491(11) . ?
C9A C11A 1.348(14) . ?
C9A C10A 1.466(15) . ?
C21A C22A 1.499(6) . ?
C22A C27A 1.382(7) . ?
C22A C23A 1.394(6) . ?
C23A C24A 1.390(7) . ?
C24A C25A 1.375(7) . ?
C25A C26A 1.373(7) . ?
C26A C27A 1.390(7) . ?
C31A C40A 1.338(8) . ?
C31A C32A 1.436(8) . ?
C32A C33A 1.357(9) . ?
C33A C34A 1.420(9) . ?
C34A C39A 1.396(8) . ?
C34A C35A 1.452(9) . ?
C35A C36A 1.387(11) . ?
C36A C37A 1.368(12) . ?
C37A C38A 1.355(10) . ?
C38A C39A 1.384(9) . ?
C39A C40A 1.438(8) . ?
C41A C42A 1.398(6) . ?
C41A C46A 1.402(6) . ?
C42A C43A 1.400(7) . ?
C43A C44A 1.392(7) . ?
C44A C45A 1.408(6) . ?
C44A C47A 1.434(6) . ?
C45A C46A 1.379(6) . ?
Br1B C25B 1.905(5) . ?
Si1B C7B 1.870(7) . ?
Si1B C31B 1.872(5) . ?
Si1B C8BX 1.89(4) . ?
Si1B C5B 1.896(5) . ?
Si1B C8BY 1.92(3) . ?
O1B C2B 1.440(5) . ?
O2B C21B 1.216(6) . ?
N1B C1B 1.293(6) . ?
N1B N2B 1.374(5) . ?
N2B C21B 1.364(6) . ?
N3B C47B 1.153(7) . ?
C1B C41B 1.485(5) . ?
C1B C2B 1.530(5) . ?
C2B C3B 1.535(5) . ?
C3B C4B 1.524(6) . ?
C4B C6B 1.319(7) . ?
C4B C5B 1.498(6) . ?
C8BX C9BX 1.52(2) . ?
C9BX C11X 1.41(2) . ?
C9BX C10X 1.45(2) . ?
C8BY C9BY 1.513(19) . ?
C9BY C10Y 1.40(2) . ?
C9BY C11Y 1.41(2) . ?
C21B C22B 1.501(6) . ?
C22B C27B 1.396(7) . ?
C22B C23B 1.401(7) . ?
C23B C24B 1.386(9) . ?
C24B C25B 1.394(9) . ?
C25B C26B 1.371(7) . ?
C26B C27B 1.396(7) . ?
C31B C40B 1.373(8) . ?
C31B C32B 1.420(7) . ?
C32B C33B 1.369(8) . ?
C33B C34B 1.406(8) . ?
C34B C39B 1.419(8) . ?
C34B C35B 1.420(8) . ?
C35B C36B 1.345(10) . ?
C36B C37B 1.391(12) . ?
C37B C38B 1.395(11) . ?
C38B C39B 1.403(9) . ?
C39B C40B 1.420(8) . ?
C41B C42B 1.388(6) . ?
C41B C46B 1.406(6) . ?
C42B C43B 1.394(6) . ?
C43B C44B 1.375(7) . ?
C44B C45B 1.392(7) . ?
C44B C47B 1.448(6) . ?
C45B C46B 1.384(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A N1A N2A C21A -175.7(4) . . . . ?
N2A N1A C1A C41A -179.1(3) . . . . ?
N2A N1A C1A C2A 1.8(6) . . . . ?
N1A C1A C2A O1A -41.5(6) . . . . ?
C41A C1A C2A O1A 139.5(4) . . . . ?
N1A C1A C2A C3A 79.7(5) . . . . ?
C41A C1A C2A C3A -99.3(4) . . . . ?
O1A C2A C3A C4A -70.0(5) . . . . ?
C1A C2A C3A C4A 167.4(4) . . . . ?
C2A C3A C4A C6A -85.0(9) . . . . ?
C2A C3A C4A C5A 90.9(6) . . . . ?
C6A C4A C5A Si1A -80.2(9) . . . . ?
C3A C4A C5A Si1A 103.9(5) . . . . ?
C8A Si1A C5A C4A -170.2(5) . . . . ?
C31A Si1A C5A C4A 65.8(5) . . . . ?
C7A Si1A C5A C4A -53.5(6) . . . . ?
C5A Si1A C8A C9A -155.2(9) . . . . ?
C31A Si1A C8A C9A -33.3(12) . . . . ?
C7A Si1A C8A C9A 87.2(10) . . . . ?
Si1A C8A C9A C11A 128.6(10) . . . . ?
Si1A C8A C9A C10A -48.2(13) . . . . ?
N1A N2A C21A O2A -0.1(6) . . . . ?
N1A N2A C21A C22A 178.2(3) . . . . ?
O2A C21A C22A C27A 176.3(4) . . . . ?
N2A C21A C22A C27A -2.0(6) . . . . ?
O2A C21A C22A C23A -1.2(6) . . . . ?
N2A C21A C22A C23A -179.5(4) . . . . ?
C27A C22A C23A C24A 1.7(7) . . . . ?
C21A C22A C23A C24A 179.3(4) . . . . ?
C22A C23A C24A C25A -1.4(7) . . . . ?
C23A C24A C25A C26A 0.2(7) . . . . ?
C23A C24A C25A Br1A 179.9(3) . . . . ?
C24A C25A C26A C27A 0.7(7) . . . . ?
Br1A C25A C26A C27A -179.0(3) . . . . ?
C23A C22A C27A C26A -0.8(6) . . . . ?
C21A C22A C27A C26A -178.2(4) . . . . ?
C25A C26A C27A C22A -0.4(7) . . . . ?
C8A Si1A C31A C40A 123.6(7) . . . . ?
C5A Si1A C31A C40A -114.4(5) . . . . ?
C7A Si1A C31A C40A 4.4(6) . . . . ?
C8A Si1A C31A C32A -58.2(7) . . . . ?
C5A Si1A C31A C32A 63.8(5) . . . . ?
C7A Si1A C31A C32A -177.3(5) . . . . ?
C40A C31A C32A C33A -1.0(9) . . . . ?
Si1A C31A C32A C33A -179.3(5) . . . . ?
C31A C32A C33A C34A -0.3(9) . . . . ?
C32A C33A C34A C39A 1.1(9) . . . . ?
C32A C33A C34A C35A -177.3(6) . . . . ?
C39A C34A C35A C36A 0.7(9) . . . . ?
C33A C34A C35A C36A 179.1(6) . . . . ?
C34A C35A C36A C37A -0.4(10) . . . . ?
C35A C36A C37A C38A -0.1(11) . . . . ?
C36A C37A C38A C39A 0.4(12) . . . . ?
C37A C38A C39A C34A -0.1(10) . . . . ?
C37A C38A C39A C40A -178.3(6) . . . . ?
C33A C34A C39A C38A -178.9(6) . . . . ?
C35A C34A C39A C38A -0.4(8) . . . . ?
C33A C34A C39A C40A -0.6(8) . . . . ?
C35A C34A C39A C40A 177.8(5) . . . . ?
C32A C31A C40A C39A 1.4(8) . . . . ?
Si1A C31A C40A C39A 179.7(4) . . . . ?
C38A C39A C40A C31A 177.6(6) . . . . ?
C34A C39A C40A C31A -0.7(8) . . . . ?
N1A C1A C41A C42A -173.5(4) . . . . ?
C2A C1A C41A C42A 5.6(6) . . . . ?
N1A C1A C41A C46A 7.9(6) . . . . ?
C2A C1A C41A C46A -172.9(4) . . . . ?
C46A C41A C42A C43A 1.6(7) . . . . ?
C1A C41A C42A C43A -177.0(4) . . . . ?
C41A C42A C43A C44A 0.0(8) . . . . ?
C42A C43A C44A C45A -2.2(7) . . . . ?
C42A C43A C44A C47A 177.5(4) . . . . ?
C43A C44A C45A C46A 2.7(6) . . . . ?
C47A C44A C45A C46A -177.0(4) . . . . ?
C44A C45A C46A C41A -1.1(7) . . . . ?
C42A C41A C46A C45A -1.0(6) . . . . ?
C1A C41A C46A C45A 177.6(4) . . . . ?
C1B N1B N2B C21B -174.8(4) . . . . ?
N2B N1B C1B C41B -178.1(3) . . . . ?
N2B N1B C1B C2B 2.3(6) . . . . ?
N1B C1B C2B O1B -45.5(5) . . . . ?
C41B C1B C2B O1B 135.0(4) . . . . ?
N1B C1B C2B C3B 74.0(5) . . . . ?
C41B C1B C2B C3B -105.6(4) . . . . ?
O1B C2B C3B C4B -44.8(5) . . . . ?
C1B C2B C3B C4B -165.1(3) . . . . ?
C2B C3B C4B C6B 122.6(5) . . . . ?
C2B C3B C4B C5B -58.3(5) . . . . ?
C6B C4B C5B Si1B 108.4(5) . . . . ?
C3B C4B C5B Si1B -70.6(5) . . . . ?
C7B Si1B C5B C4B -23.5(4) . . . . ?
C31B Si1B C5B C4B 98.2(4) . . . . ?
C8BX Si1B C5B C4B -135.7(10) . . . . ?
C8BY Si1B C5B C4B -148.7(9) . . . . ?
C7B Si1B C8BX C9BX 54(2) . . . . ?
C31B Si1B C8BX C9BX -63(2) . . . . ?
C5B Si1B C8BX C9BX 172.6(18) . . . . ?
Si1B C8BX C9BX C11X -100(3) . . . . ?
Si1B C8BX C9BX C10X 88(3) . . . . ?
Si1B C8BY C9BY C10Y 102(2) . . . . ?
Si1B C8BY C9BY C11Y -74(3) . . . . ?
N1B N2B C21B O2B 0.8(6) . . . . ?
N1B N2B C21B C22B 177.8(4) . . . . ?
O2B C21B C22B C27B 163.7(4) . . . . ?
N2B C21B C22B C27B -13.4(6) . . . . ?
O2B C21B C22B C23B -14.4(7) . . . . ?
N2B C21B C22B C23B 168.5(5) . . . . ?
C27B C22B C23B C24B -1.6(9) . . . . ?
C21B C22B C23B C24B 176.5(6) . . . . ?
C22B C23B C24B C25B 2.4(10) . . . . ?
C23B C24B C25B C26B -2.4(9) . . . . ?
C23B C24B C25B Br1B 179.9(5) . . . . ?
C24B C25B C26B C27B 1.5(8) . . . . ?
Br1B C25B C26B C27B 179.3(3) . . . . ?
C25B C26B C27B C22B -0.7(7) . . . . ?
C23B C22B C27B C26B 0.8(7) . . . . ?
C21B C22B C27B C26B -177.2(4) . . . . ?
C7B Si1B C31B C40B -179.8(5) . . . . ?
C8BX Si1B C31B C40B -68.2(10) . . . . ?
C5B Si1B C31B C40B 57.1(5) . . . . ?
C8BY Si1B C31B C40B -54.2(9) . . . . ?
C7B Si1B C31B C32B -1.9(5) . . . . ?
C8BX Si1B C31B C32B 109.7(10) . . . . ?
C5B Si1B C31B C32B -125.1(4) . . . . ?
C8BY Si1B C31B C32B 123.7(9) . . . . ?
C40B C31B C32B C33B 2.4(8) . . . . ?
Si1B C31B C32B C33B -175.6(4) . . . . ?
C31B C32B C33B C34B -1.7(9) . . . . ?
C32B C33B C34B C39B -0.2(8) . . . . ?
C32B C33B C34B C35B 179.9(5) . . . . ?
C33B C34B C35B C36B 179.7(6) . . . . ?
C39B C34B C35B C36B -0.2(9) . . . . ?
C34B C35B C36B C37B 0.9(10) . . . . ?
C35B C36B C37B C38B -0.3(11) . . . . ?
C36B C37B C38B C39B -1.0(12) . . . . ?
C37B C38B C39B C34B 1.7(10) . . . . ?
C37B C38B C39B C40B 179.5(7) . . . . ?
C33B C34B C39B C38B 179.0(6) . . . . ?
C35B C34B C39B C38B -1.1(8) . . . . ?
C33B C34B C39B C40B 1.1(8) . . . . ?
C35B C34B C39B C40B -179.0(5) . . . . ?
C32B C31B C40B C39B -1.4(8) . . . . ?
Si1B C31B C40B C39B 176.6(4) . . . . ?
C38B C39B C40B C31B -178.1(6) . . . . ?
C34B C39B C40B C31B -0.3(9) . . . . ?
N1B C1B C41B C42B -161.6(4) . . . . ?
C2B C1B C41B C42B 18.0(6) . . . . ?
N1B C1B C41B C46B 20.3(6) . . . . ?
C2B C1B C41B C46B -160.0(4) . . . . ?
C46B C41B C42B C43B 0.3(6) . . . . ?
C1B C41B C42B C43B -177.8(4) . . . . ?
C41B C42B C43B C44B 0.7(6) . . . . ?
C42B C43B C44B C45B -1.5(6) . . . . ?
C42B C43B C44B C47B 178.5(4) . . . . ?
C43B C44B C45B C46B 1.4(6) . . . . ?
C47B C44B C45B C46B -178.6(4) . . . . ?
C44B C45B C46B C41B -0.4(6) . . . . ?
C42B C41B C46B C45B -0.4(6) . . . . ?
C1B C41B C46B C45B 177.7(4) . . . . ?
