# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rei1717m
_database_code_depnum_ccdc_archive 'CCDC 2269514'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H89 B4 Br N4 O2 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1029.64

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.7671(7)
_cell_length_b                   22.9883(8)
_cell_length_c                   16.9632(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.7304(16)
_cell_angle_gamma                90
_cell_volume                     5985.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.3804
_cell_measurement_theta_max      30.9242
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208

_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPAD detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            125388
_diffrn_reflns_av_R_equivalents  0.1226
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             19103
_reflns_number_gt                11934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1286
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         19103
_refine_ls_number_parameters     666
_refine_ls_number_restraints     41
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+8.3368P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.949
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.57362(17) 0.40632(11) 0.39080(17) 0.0158(5) Uani d . . . 1.000000 . .
B B2 0.56802(16) 0.27769(11) 0.42421(17) 0.0145(5) Uani d . . . 1.000000 . .
B B3 0.64139(17) 0.24628(11) 0.39583(17) 0.0153(5) Uani d . . . 1.000000 . .
B B4 0.47981(17) 0.18566(12) 0.55891(17) 0.0175(5) Uani d . . . 1.000000 . .
Br Br1 1.05200(2) 0.12892(2) 0.42479(2) 0.02753(7) Uani d . . . 1.000000 . .
C C1 0.51187(14) 0.43251(9) 0.29893(15) 0.0145(4) Uani d . . . 1.000000 . .
C C2 0.4223(4) 0.4909(2) 0.3537(3) 0.0181(13) Uani d U P D 0.713(6) A 1
H H2 0.472490 0.480834 0.408745 0.022000 Uiso calc U P R 0.713(6) A 1
C C3 0.4132(2) 0.55661(14) 0.3516(2) 0.0243(9) Uani d U P D 0.713(6) A 1
H H3A 0.356578 0.567644 0.306906 0.036000 Uiso calc U P R 0.713(6) A 1
H H3B 0.459885 0.574198 0.338878 0.036000 Uiso calc U P R 0.713(6) A 1
H H3C 0.417068 0.570438 0.407715 0.036000 Uiso calc U P R 0.713(6) A 1
C C2A 0.4078(8) 0.5006(7) 0.3372(7) 0.018(3) Uani d U P D 0.287(6) A 2
H H2A 0.374404 0.535138 0.304797 0.022000 Uiso calc U P R 0.287(6) A 2
C C3A 0.4791(5) 0.5219(4) 0.4199(5) 0.025(2) Uani d U P D 0.287(6) A 2
H H3A1 0.453731 0.546977 0.450593 0.037000 Uiso calc U P R 0.287(6) A 2
H H3A2 0.521979 0.544077 0.406528 0.037000 Uiso calc U P R 0.287(6) A 2
H H3A3 0.507691 0.488560 0.456276 0.037000 Uiso calc U P R 0.287(6) A 2
C C4 0.34339(17) 0.45943(11) 0.35435(18) 0.0271(6) Uani d . . D 1.000000 . .
H H4A 0.329994 0.473996 0.401946 0.041000 Uiso calc U . R 1.000000 A 1
H H4B 0.355539 0.417620 0.361819 0.041000 Uiso calc U . R 1.000000 A 1
H H4C 0.293472 0.466252 0.299680 0.041000 Uiso calc U . R 1.000000 A 1
C C5 0.33179(16) 0.52194(11) 0.15245(17) 0.0243(5) Uani d . . . 1.000000 . .
H H5A 0.313086 0.520933 0.089789 0.037000 Uiso calc U . R 1.000000 . .
H H5B 0.348833 0.561687 0.173319 0.037000 Uiso calc U . R 1.000000 . .
H H5C 0.283661 0.509355 0.167220 0.037000 Uiso calc U . R 1.000000 . .
C C6 0.40745(15) 0.48219(10) 0.19352(15) 0.0174(5) Uani d . . . 1.000000 . .
C C7 0.45323(15) 0.45190(10) 0.15700(15) 0.0178(5) Uani d . . . 1.000000 . .
C C8 0.43976(17) 0.44919(12) 0.06464(16) 0.0268(6) Uani d . . . 1.000000 . .
H H8A 0.423902 0.409439 0.043160 0.040000 Uiso calc U . R 1.000000 . .
H H8B 0.493669 0.460437 0.059145 0.040000 Uiso calc U . R 1.000000 . .
H H8C 0.392866 0.475898 0.030942 0.040000 Uiso calc U . R 1.000000 . .
C C9 0.64878(18) 0.41648(12) 0.18978(19) 0.0303(6) Uani d . . . 1.000000 . .
H H9A 0.618238 0.425993 0.128568 0.045000 Uiso calc U . R 1.000000 . .
H H9B 0.699789 0.392386 0.198165 0.045000 Uiso calc U . R 1.000000 . .
H H9C 0.667635 0.452451 0.223163 0.045000 Uiso calc U . R 1.000000 . .
C C10 0.58772(15) 0.38323(10) 0.22001(16) 0.0190(5) Uani d . . . 1.000000 . .
H H10 0.623387 0.370783 0.280552 0.023000 Uiso calc U . R 1.000000 . .
C C11 0.55067(19) 0.32833(12) 0.16933(19) 0.0308(6) Uani d . . . 1.000000 . .
H H11A 0.512869 0.308958 0.192746 0.046000 Uiso calc U . R 1.000000 . .
H H11B 0.598402 0.302175 0.173612 0.046000 Uiso calc U . R 1.000000 . .
H H11C 0.516731 0.338273 0.108785 0.046000 Uiso calc U . R 1.000000 . .
C C12 0.65997(15) 0.44167(10) 0.44319(15) 0.0153(4) Uani d . . . 1.000000 . .
C C13 0.68050(16) 0.49378(10) 0.41370(16) 0.0202(5) Uani d . . . 1.000000 . .
H H13 0.640683 0.508970 0.360253 0.024000 Uiso calc U . R 1.000000 . .
C C14 0.75687(16) 0.52455(10) 0.45921(16) 0.0206(5) Uani d . . . 1.000000 . .
H H14 0.767961 0.559760 0.436074 0.025000 Uiso calc U . R 1.000000 . .
C C15 0.81712(14) 0.50446(10) 0.53804(15) 0.0160(4) Uani d . . . 1.000000 . .
C C16 0.79731(15) 0.45229(10) 0.56870(15) 0.0173(5) Uani d . . . 1.000000 . .
H H16 0.836821 0.437443 0.622545 0.021000 Uiso calc U . R 1.000000 . .
C C17 0.72163(15) 0.42177(10) 0.52260(15) 0.0171(5) Uani d . . . 1.000000 . .
H H17 0.711067 0.386257 0.545382 0.021000 Uiso calc U . R 1.000000 . .
C C18 0.90002(15) 0.53853(10) 0.59163(16) 0.0193(5) Uani d . . . 1.000000 . .
C C19 0.92154(17) 0.58506(12) 0.53908(18) 0.0273(6) Uani d . . . 1.000000 . .
H H19A 0.976191 0.604369 0.575230 0.041000 Uiso calc U . R 1.000000 . .
H H19B 0.874443 0.613821 0.518642 0.041000 Uiso calc U . R 1.000000 . .
H H19C 0.927801 0.566893 0.489620 0.041000 Uiso calc U . R 1.000000 . .
C C20 0.97862(17) 0.49767(13) 0.6293(2) 0.0350(7) Uani d . . . 1.000000 . .
H H20A 0.969111 0.470043 0.668713 0.053000 Uiso calc U . R 1.000000 . .
H H20B 1.031239 0.520519 0.660859 0.053000 Uiso calc U . R 1.000000 . .
H H20C 0.985754 0.476333 0.582592 0.053000 Uiso calc U . R 1.000000 . .
C C21 0.88586(18) 0.56859(12) 0.66617(17) 0.0290(6) Uani d . . . 1.000000 . .
H H21A 0.872670 0.539218 0.701056 0.043000 Uiso calc U . R 1.000000 . .
H H21B 0.837108 0.595950 0.642708 0.043000 Uiso calc U . R 1.000000 . .
H H21C 0.938805 0.589719 0.702158 0.043000 Uiso calc U . R 1.000000 . .
C C22 0.55943(14) 0.34231(10) 0.41107(14) 0.0143(4) Uani d . . . 1.000000 . .
C C23 0.52062(14) 0.25106(10) 0.47350(14) 0.0141(4) Uani d . . . 1.000000 . .
C C24 0.45389(15) 0.28223(10) 0.49782(15) 0.0162(4) Uani d . . . 1.000000 . .
H H24A 0.400003 0.289149 0.445710 0.019000 Uiso calc U . R 1.000000 . .
H H24B 0.477196 0.320340 0.524246 0.019000 Uiso calc U . R 1.000000 . .
C C25 0.43320(15) 0.24373(10) 0.56303(15) 0.0172(5) Uani d . . . 1.000000 . .
C C26 0.50086(19) 0.07893(11) 0.59057(18) 0.0282(6) Uani d . . . 1.000000 . .
H H26A 0.470539 0.066032 0.530769 0.042000 Uiso calc U . R 1.000000 . .
H H26B 0.487371 0.052350 0.628704 0.042000 Uiso calc U . R 1.000000 . .
H H26C 0.563835 0.079020 0.606140 0.042000 Uiso calc U . R 1.000000 . .
C C27 0.59740(19) 0.30052(16) 0.6943(2) 0.0478(9) Uani d . . . 1.000000 . .
H H27A 0.634027 0.265677 0.705793 0.072000 Uiso calc U . R 1.000000 . .
H H27B 0.619623 0.326335 0.744485 0.072000 Uiso calc U . R 1.000000 . .
H H27C 0.598518 0.320875 0.643998 0.072000 Uiso calc U . R 1.000000 . .
C C28 0.41940(18) 0.34570(11) 0.67365(17) 0.0260(6) Uani d . . . 1.000000 . .
H H28A 0.453326 0.369638 0.723790 0.039000 Uiso calc U . R 1.000000 . .
H H28B 0.364464 0.334252 0.676812 0.039000 Uiso calc U . R 1.000000 . .
H H28C 0.407050 0.368096 0.620869 0.039000 Uiso calc U . R 1.000000 . .
C C29 0.4902(3) 0.22955(15) 0.76253(19) 0.0503(10) Uani d . . . 1.000000 . .
H H29A 0.511674 0.191376 0.754226 0.076000 Uiso calc U . R 1.000000 . .
H H29B 0.432300 0.225226 0.763117 0.076000 Uiso calc U . R 1.000000 . .
H H29C 0.530302 0.246113 0.817436 0.076000 Uiso calc U . R 1.000000 . .
C C30 0.24680(18) 0.29574(14) 0.4824(2) 0.0391(7) Uani d . . . 1.000000 . .
H H30A 0.261010 0.312610 0.436622 0.059000 Uiso calc U . R 1.000000 . .
H H30B 0.260173 0.323932 0.529371 0.059000 Uiso calc U . R 1.000000 . .
H H30C 0.184667 0.286012 0.459442 0.059000 Uiso calc U . R 1.000000 . .
C C31 0.2821(2) 0.19634(16) 0.6093(2) 0.0452(8) Uani d . . . 1.000000 . .
H H31A 0.291875 0.225110 0.654929 0.068000 Uiso calc U . R 1.000000 . .
H H31B 0.318038 0.161888 0.633723 0.068000 Uiso calc U . R 1.000000 . .
H H31C 0.220522 0.185181 0.584076 0.068000 Uiso calc U . R 1.000000 . .
C C32 0.27949(18) 0.17597(14) 0.4320(2) 0.0376(7) Uani d . . . 1.000000 . .
H H32A 0.216513 0.169293 0.409776 0.056000 Uiso calc U . R 1.000000 . .
H H32B 0.310267 0.139043 0.451835 0.056000 Uiso calc U . R 1.000000 . .
H H32C 0.294388 0.192115 0.386179 0.056000 Uiso calc U . R 1.000000 . .
C C33 0.57828(15) 0.15139(10) 0.48444(15) 0.0156(4) Uani d . . . 1.000000 . .
C C34 0.66609(15) 0.14322(10) 0.54019(15) 0.0182(5) Uani d . . . 1.000000 . .
C C35 0.70948(17) 0.09578(11) 0.52464(17) 0.0252(5) Uani d . . . 1.000000 . .
H H35 0.768497 0.088669 0.561967 0.030000 Uiso calc U . R 1.000000 . .
C C36 0.66807(18) 0.05887(11) 0.45581(17) 0.0267(6) Uani d . . . 1.000000 . .
H H36 0.697914 0.025757 0.447855 0.032000 Uiso calc U . R 1.000000 . .
C C37 0.58380(18) 0.06988(10) 0.39874(17) 0.0237(5) Uani d . . . 1.000000 . .
H H37 0.557093 0.045329 0.350094 0.028000 Uiso calc U . R 1.000000 . .
C C38 0.53723(15) 0.11645(10) 0.41133(15) 0.0180(5) Uani d . . . 1.000000 . .
C C39 0.44543(15) 0.12928(11) 0.34558(16) 0.0215(5) Uani d . . . 1.000000 . .
H H39 0.420492 0.160414 0.370091 0.026000 Uiso calc U . R 1.000000 . .
C C40 0.38522(18) 0.07624(13) 0.32719(18) 0.0317(6) Uani d . . . 1.000000 . .
H H40A 0.407181 0.045294 0.301509 0.048000 Uiso calc U . R 1.000000 . .
H H40B 0.326325 0.087230 0.287167 0.048000 Uiso calc U . R 1.000000 . .
H H40C 0.383667 0.062273 0.381140 0.048000 Uiso calc U . R 1.000000 . .
C C41 0.44813(18) 0.15289(12) 0.26221(17) 0.0275(6) Uani d . . . 1.000000 . .
H H41A 0.482992 0.188593 0.274731 0.041000 Uiso calc U . R 1.000000 . .
H H41B 0.388737 0.161417 0.220812 0.041000 Uiso calc U . R 1.000000 . .
H H41C 0.474382 0.123775 0.237786 0.041000 Uiso calc U . R 1.000000 . .
C C42 0.71219(16) 0.18358(11) 0.61566(16) 0.0210(5) Uani d . . . 1.000000 . .
H H42 0.680050 0.221416 0.603424 0.025000 Uiso calc U . R 1.000000 . .
C C43 0.80618(18) 0.19580(13) 0.6278(2) 0.0337(7) Uani d . . . 1.000000 . .
H H43A 0.841129 0.160417 0.647918 0.050000 Uiso calc U . R 1.000000 . .
H H43B 0.830543 0.226807 0.670423 0.050000 Uiso calc U . R 1.000000 . .
H H43C 0.807044 0.207987 0.572771 0.050000 Uiso calc U . R 1.000000 . .
C C44 0.7109(2) 0.15892(14) 0.69871(18) 0.0358(7) Uani d . . . 1.000000 . .
H H44A 0.739757 0.120892 0.710672 0.054000 Uiso calc U . R 1.000000 . .
H H44B 0.650469 0.154541 0.692279 0.054000 Uiso calc U . R 1.000000 . .
H H44C 0.741718 0.185514 0.746494 0.054000 Uiso calc U . R 1.000000 . .
C C45 0.78062(14) 0.20659(10) 0.38188(15) 0.0153(4) Uani d . . . 1.000000 . .
C C46 0.85688(15) 0.23879(10) 0.42935(15) 0.0162(5) Uani d . . . 1.000000 . .
C C47 0.93739(15) 0.21527(10) 0.44031(15) 0.0179(5) Uani d . . . 1.000000 . .
H H47 0.989526 0.235947 0.472240 0.021000 Uiso calc U . R 1.000000 . .
C C48 0.94113(14) 0.16191(11) 0.40467(15) 0.0182(5) Uani d . . . 1.000000 . .
C C49 0.86710(14) 0.13150(10) 0.35455(14) 0.0166(4) Uani d . . . 1.000000 . .
H H49 0.871753 0.095486 0.329254 0.020000 Uiso calc U . R 1.000000 . .
C C50 0.78554(14) 0.15388(10) 0.34126(14) 0.0153(4) Uani d . . . 1.000000 . .
C C51 0.70227(15) 0.12418(11) 0.28214(16) 0.0206(5) Uani d . . . 1.000000 . .
H H51 0.660052 0.126202 0.310167 0.025000 Uiso calc U . R 1.000000 . .
C C52 0.71457(18) 0.06011(12) 0.26576(19) 0.0304(6) Uani d . . . 1.000000 . .
H H52A 0.751004 0.057027 0.232994 0.046000 Uiso calc U . R 1.000000 . .
H H52B 0.657648 0.042346 0.232851 0.046000 Uiso calc U . R 1.000000 . .
H H52C 0.742947 0.039856 0.320925 0.046000 Uiso calc U . R 1.000000 . .
C C53 0.66241(17) 0.15699(13) 0.19675(17) 0.0304(6) Uani d . . . 1.000000 . .
H H53A 0.652759 0.197680 0.207751 0.046000 Uiso calc U . R 1.000000 . .
H H53B 0.606701 0.139057 0.160243 0.046000 Uiso calc U . R 1.000000 . .
H H53C 0.702222 0.155274 0.167472 0.046000 Uiso calc U . R 1.000000 . .
C C54 0.84984(15) 0.29886(11) 0.46317(15) 0.0198(5) Uani d . . . 1.000000 . .
H H54 0.801603 0.297545 0.483562 0.024000 Uiso calc U . R 1.000000 . .
C C55 0.93152(17) 0.31873(11) 0.53838(17) 0.0259(6) Uani d . . . 1.000000 . .
H H55A 0.948040 0.289564 0.584346 0.039000 Uiso calc U . R 1.000000 . .
H H55B 0.920213 0.355949 0.560137 0.039000 Uiso calc U . R 1.000000 . .
H H55C 0.979009 0.323505 0.519209 0.039000 Uiso calc U . R 1.000000 . .
C C56 0.82387(17) 0.34293(11) 0.38928(17) 0.0251(5) Uani d . . . 1.000000 . .
H H56A 0.813938 0.380992 0.409747 0.038000 Uiso calc U . R 1.000000 . .
H H56B 0.770345 0.329893 0.341920 0.038000 Uiso calc U . R 1.000000 . .
H H56C 0.870727 0.346098 0.368906 0.038000 Uiso calc U . R 1.000000 . .
N N1 0.51795(12) 0.42162(8) 0.22349(12) 0.0144(4) Uani d . . . 1.000000 . .
N N2 0.44495(12) 0.46979(8) 0.28161(13) 0.0167(4) Uani d . . D 1.000000 . .
N N3 0.70114(12) 0.22676(8) 0.37645(13) 0.0170(4) Uani d . . . 1.000000 . .
N N4 0.52755(12) 0.19470(8) 0.50478(12) 0.0145(4) Uani d . . . 1.000000 . .
O O1 0.51957(10) 0.38256(7) 0.43933(10) 0.0169(3) Uani d . . . 1.000000 . .
O O2 0.47288(12) 0.13638(7) 0.59949(11) 0.0235(4) Uani d . . . 1.000000 . .
Si Si1 0.48323(5) 0.27895(3) 0.67266(5) 0.02481(16) Uani d . . . 1.000000 . .
Si Si2 0.31258(5) 0.22846(3) 0.52412(5) 0.02422(16) Uani d . . . 1.000000 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 . 1.549(3) ?
B1 C22 . 1.551(3) ?
B1 C12 . 1.584(3) ?
B1 C1 . 1.601(3) ?
B2 C23 . 1.497(3) ?
B2 C22 . 1.500(3) ?
B2 B3 . 1.656(4) ?
B3 N3 . 1.256(3) ?
B4 O2 . 1.355(3) ?
B4 N4 . 1.456(3) ?
B4 C25 . 1.563(4) ?
Br1 C48 . 1.907(2) ?
C1 N2 . 1.347(3) ?
C1 N1 . 1.347(3) ?
C2 N2 . 1.500(4) ?
C2 C4 . 1.513(6) ?
C2 C3 . 1.517(5) ?
C2A N2 . 1.501(8) ?
C2A C3A . 1.513(9) ?
C2A C4 . 1.548(16) ?
C5 C6 . 1.489(3) ?
C6 C7 . 1.357(3) ?
C6 N2 . 1.398(3) ?
C7 N1 . 1.396(3) ?
C7 C8 . 1.492(3) ?
C9 C10 . 1.523(3) ?
C10 N1 . 1.485(3) ?
C10 C11 . 1.513(3) ?
C12 C13 . 1.394(3) ?
C12 C17 . 1.404(3) ?
C13 C14 . 1.393(3) ?
C14 C15 . 1.391(3) ?
C15 C16 . 1.399(3) ?
C15 C18 . 1.535(3) ?
C16 C17 . 1.384(3) ?
C18 C19 . 1.526(3) ?
C18 C20 . 1.533(3) ?
C18 C21 . 1.541(4) ?
C22 O1 . 1.338(3) ?
C23 N4 . 1.387(3) ?
C23 C24 . 1.519(3) ?
C24 C25 . 1.561(3) ?
C25 Si1 . 1.887(2) ?
C25 Si2 . 1.891(2) ?
C26 O2 . 1.430(3) ?
C27 Si1 . 1.865(3) ?
C28 Si1 . 1.875(3) ?
C29 Si1 . 1.867(3) ?
C30 Si2 . 1.866(3) ?
C31 Si2 . 1.868(3) ?
C32 Si2 . 1.873(3) ?
C33 C38 . 1.404(3) ?
C33 C34 . 1.406(3) ?
C33 N4 . 1.439(3) ?
C34 C35 . 1.394(3) ?
C34 C42 . 1.517(3) ?
C35 C36 . 1.383(4) ?
C36 C37 . 1.377(4) ?
C37 C38 . 1.391(3) ?
C38 C39 . 1.523(3) ?
C39 C41 . 1.532(4) ?
C39 C40 . 1.533(3) ?
C42 C44 . 1.527(4) ?
C42 C43 . 1.531(4) ?
C45 N3 . 1.379(3) ?
C45 C50 . 1.413(3) ?
C45 C46 . 1.415(3) ?
C46 C47 . 1.395(3) ?
C46 C54 . 1.518(3) ?
C47 C48 . 1.380(3) ?
C48 C49 . 1.380(3) ?
C49 C50 . 1.392(3) ?
C50 C51 . 1.515(3) ?
C51 C53 . 1.528(4) ?
C51 C52 . 1.528(3) ?
C54 C55 . 1.518(3) ?
C54 C56 . 1.532(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 C22 . . 51.15(12) ?
O1 B1 C12 . . 118.74(19) ?
C22 B1 C12 . . 123.3(2) ?
O1 B1 C1 . . 111.25(18) ?
C22 B1 C1 . . 118.4(2) ?
C12 B1 C1 . . 116.11(19) ?
C23 B2 C22 . . 116.6(2) ?
C23 B2 B3 . . 127.4(2) ?
C22 B2 B3 . . 115.25(19) ?
N3 B3 B2 . . 174.6(2) ?
O2 B4 N4 . . 128.4(2) ?
O2 B4 C25 . . 123.0(2) ?
N4 B4 C25 . . 108.5(2) ?
N2 C1 N1 . . 106.6(2) ?
N2 C1 B1 . . 127.4(2) ?
N1 C1 B1 . . 126.01(19) ?
N2 C2 C4 . . 111.1(3) ?
N2 C2 C3 . . 111.1(4) ?
C4 C2 C3 . . 113.3(4) ?
N2 C2A C3A . . 111.3(8) ?
N2 C2A C4 . . 109.1(9) ?
C3A C2A C4 . . 112.0(9) ?
C7 C6 N2 . . 106.8(2) ?
C7 C6 C5 . . 129.3(2) ?
N2 C6 C5 . . 123.9(2) ?
C6 C7 N1 . . 106.6(2) ?
C6 C7 C8 . . 128.8(2) ?
N1 C7 C8 . . 124.6(2) ?
N1 C10 C11 . . 111.6(2) ?
N1 C10 C9 . . 111.2(2) ?
C11 C10 C9 . . 113.9(2) ?
C13 C12 C17 . . 115.6(2) ?
C13 C12 B1 . . 122.8(2) ?
C17 C12 B1 . . 121.7(2) ?
C14 C13 C12 . . 122.8(2) ?
C15 C14 C13 . . 120.9(2) ?
C14 C15 C16 . . 116.9(2) ?
C14 C15 C18 . . 122.3(2) ?
C16 C15 C18 . . 120.7(2) ?
C17 C16 C15 . . 121.7(2) ?
C16 C17 C12 . . 122.1(2) ?
C19 C18 C20 . . 107.9(2) ?
C19 C18 C15 . . 112.5(2) ?
C20 C18 C15 . . 110.9(2) ?
C19 C18 C21 . . 108.4(2) ?
C20 C18 C21 . . 108.8(2) ?
C15 C18 C21 . . 108.24(19) ?
O1 C22 B2 . . 131.5(2) ?
O1 C22 B1 . . 64.32(15) ?
B2 C22 B1 . . 163.3(2) ?
N4 C23 B2 . . 127.9(2) ?
N4 C23 C24 . . 107.11(18) ?
B2 C23 C24 . . 125.0(2) ?
C23 C24 C25 . . 108.85(18) ?
C24 C25 B4 . . 101.24(18) ?
C24 C25 Si1 . . 108.52(16) ?
B4 C25 Si1 . . 112.25(16) ?
C24 C25 Si2 . . 111.68(15) ?
B4 C25 Si2 . . 108.04(16) ?
Si1 C25 Si2 . . 114.36(12) ?
C38 C33 C34 . . 121.8(2) ?
C38 C33 N4 . . 118.7(2) ?
C34 C33 N4 . . 119.4(2) ?
C35 C34 C33 . . 117.5(2) ?
C35 C34 C42 . . 120.7(2) ?
C33 C34 C42 . . 121.7(2) ?
C36 C35 C34 . . 121.1(2) ?
C37 C36 C35 . . 120.3(2) ?
C36 C37 C38 . . 120.9(2) ?
C37 C38 C33 . . 118.0(2) ?
C37 C38 C39 . . 120.1(2) ?
C33 C38 C39 . . 121.9(2) ?
C38 C39 C41 . . 110.4(2) ?
C38 C39 C40 . . 112.6(2) ?
C41 C39 C40 . . 110.8(2) ?
C34 C42 C44 . . 111.1(2) ?
C34 C42 C43 . . 111.9(2) ?
C44 C42 C43 . . 109.9(2) ?
N3 C45 C50 . . 120.0(2) ?
N3 C45 C46 . . 119.3(2) ?
C50 C45 C46 . . 120.6(2) ?
C47 C46 C45 . . 118.5(2) ?
C47 C46 C54 . . 121.4(2) ?
C45 C46 C54 . . 120.1(2) ?
C48 C47 C46 . . 119.9(2) ?
C49 C48 C47 . . 122.2(2) ?
C49 C48 Br1 . . 118.64(18) ?
C47 C48 Br1 . . 119.21(18) ?
C48 C49 C50 . . 119.6(2) ?
C49 C50 C45 . . 119.0(2) ?
C49 C50 C51 . . 121.6(2) ?
C45 C50 C51 . . 119.4(2) ?
C50 C51 C53 . . 109.9(2) ?
C50 C51 C52 . . 113.5(2) ?
C53 C51 C52 . . 110.1(2) ?
C55 C54 C46 . . 114.2(2) ?
C55 C54 C56 . . 110.6(2) ?
C46 C54 C56 . . 109.4(2) ?
C1 N1 C7 . . 110.08(19) ?
C1 N1 C10 . . 120.67(19) ?
C7 N1 C10 . . 129.24(19) ?
C1 N2 C6 . . 109.87(19) ?
C1 N2 C2 . . 119.3(3) ?
C6 N2 C2 . . 130.8(3) ?
C1 N2 C2A . . 133.1(6) ?
C6 N2 C2A . . 117.0(6) ?
B3 N3 C45 . . 162.5(2) ?
C23 N4 C33 . . 121.42(18) ?
C23 N4 B4 . . 113.08(19) ?
C33 N4 B4 . . 125.50(19) ?
C22 O1 B1 . . 64.53(15) ?
B4 O2 C26 . . 128.3(2) ?
C27 Si1 C29 . . 106.20(18) ?
C27 Si1 C28 . . 108.97(14) ?
C29 Si1 C28 . . 109.82(13) ?
C27 Si1 C25 . . 108.78(12) ?
C29 Si1 C25 . . 113.62(14) ?
C28 Si1 C25 . . 109.33(11) ?
C30 Si2 C31 . . 108.48(15) ?
C30 Si2 C32 . . 106.65(15) ?
C31 Si2 C32 . . 108.04(15) ?
C30 Si2 C25 . . 111.38(12) ?
C31 Si2 C25 . . 112.97(13) ?
C32 Si2 C25 . . 109.08(12) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rei1988m_re
_database_code_depnum_ccdc_archive 'CCDC 2269515'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H93 B4 Br N3 O P Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1058.65

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8582(4)
_cell_length_b                   22.2789(4)
_cell_length_c                   17.7802(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.9260(9)
_cell_angle_gamma                90
_cell_volume                     6150.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9472
_cell_measurement_theta_min      2.3107
_cell_measurement_theta_max      30.6693
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272

_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             ?
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            94629
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             19613
_reflns_number_gt                14197
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1179
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         19613
_refine_ls_number_parameters     652
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+3.1290P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.773
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'

_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 -0.00708(2) 0.26112(2) 0.58624(2) 0.02397(5) Uani d . . . 1 . .
P P1 0.15752(3) 0.39637(2) 0.08077(3) 0.02035(10) Uani d . . . 1 . .
Si Si2 0.22251(3) 0.66878(2) 0.12952(3) 0.01994(10) Uani d . . . 1 . .
Si Si1 0.40916(3) 0.63883(2) 0.26583(3) 0.02355(11) Uani d . . . 1 . .
O O1 0.25060(9) 0.70309(5) 0.31752(8) 0.0237(3) Uani d . . . 1 . .
N N2 0.15236(9) 0.42208(6) 0.40911(9) 0.0167(3) Uani d . . . 1 . .
N N3 0.22629(9) 0.59150(6) 0.32201(9) 0.0160(3) Uani d . . . 1 . .
N N1 0.26393(9) 0.37235(6) 0.24863(9) 0.0179(3) Uani d . . . 1 . .
C C24 0.11470(10) 0.38670(7) 0.44894(10) 0.0152(3) Uani d . . . 1 . .
C C27 0.04282(11) 0.31102(7) 0.52971(11) 0.0184(3) Uani d . . . 1 . .
C C25 0.04032(10) 0.35237(7) 0.40434(11) 0.0161(3) Uani d . . . 1 . .
C C26 0.00570(11) 0.31473(7) 0.44591(11) 0.0180(3) Uani d . . . 1 . .
H H26 -0.043881 0.291407 0.416339 0.022000 Uiso calc U . R 1 . .
C C2 0.23903(10) 0.53917(7) 0.28369(10) 0.0153(3) Uani d . . . 1 . .
C C3 0.26922(11) 0.55956(7) 0.21712(11) 0.0185(3) Uani d . . . 1 . .
H H3A 0.223961 0.551183 0.162612 0.022000 Uiso calc U . R 1 . .
H H3B 0.321821 0.537286 0.222017 0.022000 Uiso calc U . R 1 . .
C C28 0.11427(11) 0.34508(7) 0.57468(11) 0.0184(3) Uani d . . . 1 . .
H H28 0.138880 0.341944 0.632526 0.022000 Uiso calc U . R 1 . .
C C46 0.35144(11) 0.41524(7) 0.15968(11) 0.0183(3) Uani d . . . 1 . .
C C16 0.06017(12) 0.57313(8) 0.40927(11) 0.0216(4) Uani d . . . 1 . .
H H16 -0.000409 0.568157 0.391030 0.026000 Uiso calc U . R 1 . .
C C4 0.28861(11) 0.62847(7) 0.22671(11) 0.0171(3) Uani d . . . 1 . .
C C1 0.24907(10) 0.42964(7) 0.25210(10) 0.0160(3) Uani d . . . 1 . .
C C17 0.09759(11) 0.57876(7) 0.35203(11) 0.0177(3) Uani d . . . 1 . .
C C29 0.15010(11) 0.38393(7) 0.53514(11) 0.0173(3) Uani d . . . 1 . .
C C18 0.04036(11) 0.57796(8) 0.26169(11) 0.0187(3) Uani d . . . 1 . .
H H18 0.078396 0.578605 0.230354 0.022000 Uiso calc U . R 1 . .
C C33 -0.00587(11) 0.35895(8) 0.31289(11) 0.0188(3) Uani d . . . 1 . .
H H33 0.031224 0.383563 0.292487 0.023000 Uiso calc U . R 1 . .
C C36 0.28914(11) 0.32070(7) 0.30428(11) 0.0186(3) Uani d . . . 1 . .
C C12 0.18730(11) 0.58555(7) 0.38096(10) 0.0160(3) Uani d . . . 1 . .
C C10 0.10570(12) 0.65513(9) 0.10730(12) 0.0259(4) Uani d . . . 1 . .
H H10A 0.091269 0.672520 0.151007 0.039000 Uiso calc U . R 1 . .
H H10B 0.094569 0.611838 0.104148 0.039000 Uiso calc U . R 1 . .
H H10C 0.070240 0.673905 0.055144 0.039000 Uiso calc U . R 1 . .
C C39 0.20892(11) 0.29196(8) 0.30973(11) 0.0207(3) Uani d . . . 1 . .
H H39A 0.168849 0.279028 0.254768 0.025000 Uiso calc U . R 1 . .
H H39B 0.178838 0.321630 0.330684 0.025000 Uiso calc U . R 1 . .
C C15 0.10995(12) 0.57470(8) 0.49209(12) 0.0241(4) Uani d . . . 1 . .
H H15 0.083488 0.571164 0.530290 0.029000 Uiso calc U . R 1 . .
C C21 0.33684(12) 0.59088(9) 0.49616(12) 0.0238(4) Uani d . . . 1 . .
H H21 0.351862 0.604985 0.449950 0.029000 Uiso calc U . R 1 . .
C C47 0.35905(12) 0.40424(9) 0.08549(12) 0.0236(4) Uani d . . . 1 . .
H H47 0.309437 0.391880 0.040007 0.028000 Uiso calc U . R 1 . .
C C51 0.42676(12) 0.43477(8) 0.22324(11) 0.0223(4) Uani d . . . 1 . .
H H51 0.424866 0.443586 0.274791 0.027000 Uiso calc U . R 1 . .
C C20 -0.01727(13) 0.63375(9) 0.23774(13) 0.0277(4) Uani d . . . 1 . .
H H20A -0.056606 0.633406 0.266310 0.042000 Uiso calc U . R 1 . .
H H20B -0.050694 0.633639 0.178635 0.042000 Uiso calc U . R 1 . .
H H20C 0.018631 0.669899 0.252944 0.042000 Uiso calc U . R 1 . .
C C38 0.35038(12) 0.34123(8) 0.38925(12) 0.0238(4) Uani d . . . 1 . .
H H38A 0.321321 0.371188 0.410882 0.029000 Uiso calc U . R 1 . .
H H38B 0.401962 0.360275 0.385910 0.029000 Uiso calc U . R 1 . .
C C14 0.19841(12) 0.58142(8) 0.51936(12) 0.0232(4) Uani d . . . 1 . .
H H14 0.232097 0.582572 0.576377 0.028000 Uiso calc U . R 1 . .
C C48 0.43673(12) 0.41069(9) 0.07559(12) 0.0271(4) Uani d . . . 1 . .
H H48 0.438765 0.402276 0.023991 0.033000 Uiso calc U . R 1 . .
C C13 0.23895(11) 0.58652(8) 0.46454(11) 0.0193(3) Uani d . . . 1 . .
C C50 0.50401(12) 0.44171(9) 0.21361(12) 0.0252(4) Uani d . . . 1 . .
H H50 0.553307 0.455334 0.258468 0.030000 Uiso calc U . R 1 . .
C C57 0.07022(12) 0.39805(10) 0.11536(13) 0.0293(4) Uani d . . . 1 . .
H H57A 0.015254 0.394591 0.068314 0.044000 Uiso calc U . R 1 . .
H H57B 0.071696 0.435992 0.143756 0.044000 Uiso calc U . R 1 . .
H H57C 0.076259 0.364472 0.152805 0.044000 Uiso calc U . R 1 . .
C C11 0.21869(14) 0.72381(9) 0.37621(13) 0.0284(4) Uani d . . . 1 . .
H H11A 0.161646 0.706474 0.364332 0.043000 Uiso calc U . R 1 . .
H H11B 0.214319 0.767692 0.373710 0.043000 Uiso calc U . R 1 . .
H H11C 0.258144 0.711538 0.430955 0.043000 Uiso calc U . R 1 . .
C C37 0.33440(14) 0.27481(8) 0.27036(14) 0.0289(4) Uani d . . . 1 . .
H H37A 0.385946 0.293238 0.266131 0.035000 Uiso calc U . R 1 . .
H H37B 0.295029 0.261952 0.215094 0.035000 Uiso calc U . R 1 . .
C C19 -0.01517(12) 0.52146(9) 0.23723(13) 0.0274(4) Uani d . . . 1 . .
H H19A 0.021709 0.485896 0.254687 0.041000 Uiso calc U . R 1 . .
H H19B -0.046260 0.520647 0.177793 0.041000 Uiso calc U . R 1 . .
H H19C -0.056587 0.521595 0.263525 0.041000 Uiso calc U . R 1 . .
C C41 0.23600(13) 0.23745(8) 0.36736(12) 0.0264(4) Uani d . . . 1 . .
H H41 0.183743 0.218697 0.371044 0.032000 Uiso calc U . R 1 . .
C C49 0.51099(12) 0.42914(9) 0.13958(12) 0.0254(4) Uani d . . . 1 . .
C C40 0.29696(14) 0.25817(9) 0.45209(13) 0.0303(4) Uani d . . . 1 . .
H H40A 0.313824 0.223488 0.489861 0.036000 Uiso calc U . R 1 . .
H H40B 0.267511 0.287852 0.473708 0.036000 Uiso calc U . R 1 . .
C C35 -0.09100(12) 0.39248(9) 0.29294(13) 0.0279(4) Uani d . . . 1 . .
H H35A -0.130147 0.367709 0.308585 0.042000 Uiso calc U . R 1 . .
H H35B -0.117325 0.400797 0.234220 0.042000 Uiso calc U . R 1 . .
H H35C -0.079996 0.430389 0.323265 0.042000 Uiso calc U . R 1 . .
C C34 -0.02280(13) 0.29886(9) 0.26838(12) 0.0268(4) Uani d . . . 1 . .
H H34A 0.031674 0.277187 0.282382 0.040000 Uiso calc U . R 1 . .
H H34B -0.048799 0.305779 0.209308 0.040000 Uiso calc U . R 1 . .
H H34C -0.062170 0.274982 0.284841 0.040000 Uiso calc U . R 1 . .
C C30 0.22509(12) 0.42331(8) 0.58514(11) 0.0228(4) Uani d . . . 1 . .
H H30 0.233943 0.453359 0.547341 0.027000 Uiso calc U . R 1 . .
B B3 0.18770(12) 0.45001(8) 0.36914(12) 0.0164(3) Uani d . . . 1 . .
C C56 0.14380(13) 0.32861(9) 0.02105(13) 0.0298(4) Uani d . . . 1 . .
H H56A 0.153621 0.293555 0.056856 0.045000 Uiso calc U . R 1 . .
H H56B 0.185228 0.328335 -0.005227 0.045000 Uiso calc U . R 1 . .
H H56C 0.085117 0.327205 -0.020836 0.045000 Uiso calc U . R 1 . .
C C43 0.36110(15) 0.22026(9) 0.32770(15) 0.0350(5) Uani d . . . 1 . .
H H43 0.390727 0.190185 0.305887 0.042000 Uiso calc U . R 1 . .
C C58 0.13507(15) 0.45757(10) 0.00863(14) 0.0383(5) Uani d . . . 1 . .
H H58A 0.078448 0.451541 -0.035437 0.057000 Uiso calc U . R 1 . .
H H58B 0.179315 0.458795 -0.014311 0.057000 Uiso calc U . R 1 . .
H H58C 0.135282 0.495542 0.036526 0.057000 Uiso calc U . R 1 . .
C C52 0.59785(13) 0.43641(12) 0.13173(14) 0.0364(5) Uani d . . . 1 . .
C C23 0.37874(13) 0.52970(9) 0.52277(15) 0.0363(5) Uani d . . . 1 . .
H H23A 0.366022 0.514962 0.568807 0.054000 Uiso calc U . R 1 . .
H H23B 0.441219 0.533357 0.539503 0.054000 Uiso calc U . R 1 . .
H H23C 0.355941 0.501410 0.477133 0.054000 Uiso calc U . R 1 . .
C C45 0.37732(13) 0.28659(9) 0.44657(13) 0.0308(4) Uani d . . . 1 . .
H H45 0.417576 0.299739 0.502129 0.037000 Uiso calc U . R 1 . .
C C22 0.37516(14) 0.63578(10) 0.56616(15) 0.0364(5) Uani d . . . 1 . .
H H22A 0.348275 0.675150 0.548916 0.055000 Uiso calc U . R 1 . .
H H22B 0.437368 0.639041 0.580787 0.055000 Uiso calc U . R 1 . .
H H22C 0.364367 0.621915 0.613631 0.055000 Uiso calc U . R 1 . .
C C9 0.24011(14) 0.75165(9) 0.13554(15) 0.0339(5) Uani d . . . 1 . .
H H9A 0.201132 0.770360 0.084669 0.051000 Uiso calc U . R 1 . .
H H9B 0.299887 0.760259 0.143594 0.051000 Uiso calc U . R 1 . .
H H9C 0.228543 0.767855 0.181501 0.051000 Uiso calc U . R 1 . .
C C32 0.20584(14) 0.45792(9) 0.65028(13) 0.0317(4) Uani d . . . 1 . .
H H32A 0.204811 0.430028 0.692515 0.048000 Uiso calc U . R 1 . .
H H32B 0.149715 0.477725 0.625108 0.048000 Uiso calc U . R 1 . .
H H32C 0.250653 0.488202 0.675018 0.048000 Uiso calc U . R 1 . .
B B4 0.25355(12) 0.64516(8) 0.29413(12) 0.0181(4) Uani d . . . 1 . .
C C31 0.30783(13) 0.38701(11) 0.62316(15) 0.0379(5) Uani d . . . 1 . .
H H31A 0.355061 0.413630 0.655594 0.057000 Uiso calc U . R 1 . .
H H31B 0.321595 0.368277 0.579848 0.057000 Uiso calc U . R 1 . .
H H31C 0.300053 0.355781 0.658506 0.057000 Uiso calc U . R 1 . .
C C6 0.45061(13) 0.61305(11) 0.18739(14) 0.0356(5) Uani d . . . 1 . .
H H6A 0.424606 0.574281 0.165068 0.053000 Uiso calc U . R 1 . .
H H6B 0.513372 0.608758 0.212900 0.053000 Uiso calc U . R 1 . .
H H6C 0.435503 0.642667 0.143249 0.053000 Uiso calc U . R 1 . .
B B2 0.22831(12) 0.47636(8) 0.30435(12) 0.0154(3) Uani d . . . 1 . .
C C42 0.28143(14) 0.19156(8) 0.33408(14) 0.0325(5) Uani d . . . 1 . .
H H42A 0.241608 0.177643 0.279535 0.039000 Uiso calc U . R 1 . .
H H42B 0.298796 0.156350 0.370894 0.039000 Uiso calc U . R 1 . .
C C44 0.42239(14) 0.24050(10) 0.41280(16) 0.0385(5) Uani d . . . 1 . .
H H44A 0.474664 0.258577 0.409677 0.046000 Uiso calc U . R 1 . .
H H44B 0.440199 0.205403 0.449786 0.046000 Uiso calc U . R 1 . .
B B1 0.26628(13) 0.40524(8) 0.17501(12) 0.0175(4) Uani d . . . 1 . .
C C8 0.24112(15) 0.63908(11) 0.03918(13) 0.0361(5) Uani d . . . 1 . .
H H8A 0.193943 0.651862 -0.011176 0.054000 Uiso calc U . R 1 . .
H H8B 0.243390 0.595138 0.041509 0.054000 Uiso calc U . R 1 . .
H H8C 0.295766 0.654709 0.039931 0.054000 Uiso calc U . R 1 . .
C C55 0.66572(14) 0.39888(13) 0.19793(18) 0.0489(7) Uani d . . . 1 . .
H H55A 0.671439 0.413246 0.251896 0.073000 Uiso calc U . R 1 . .
H H55B 0.721189 0.402704 0.192557 0.073000 Uiso calc U . R 1 . .
H H55C 0.647969 0.356668 0.191698 0.073000 Uiso calc U . R 1 . .
C C5 0.45919(13) 0.59061(12) 0.35890(15) 0.0400(6) Uani d . . . 1 . .
H H5A 0.459137 0.612263 0.406862 0.060000 Uiso calc U . R 1 . .
H H5B 0.518574 0.580942 0.366629 0.060000 Uiso calc U . R 1 . .
H H5C 0.425998 0.553428 0.351858 0.060000 Uiso calc U . R 1 . .
C C7 0.44569(15) 0.71754(11) 0.29540(18) 0.0450(6) Uani d . . . 1 . .
H H7A 0.428915 0.742503 0.246256 0.068000 Uiso calc U . R 1 . .
H H7B 0.508482 0.718259 0.324127 0.068000 Uiso calc U . R 1 . .
H H7C 0.418872 0.733211 0.331365 0.068000 Uiso calc U . R 1 . .
C C54 0.62459(15) 0.50295(13) 0.14370(16) 0.0467(6) Uani d . . . 1 . .
H H54A 0.582467 0.526967 0.100226 0.070000 Uiso calc U . R 1 . .
H H54B 0.681538 0.507531 0.141669 0.070000 Uiso calc U . R 1 . .
H H54C 0.626787 0.516709 0.196833 0.070000 Uiso calc U . R 1 . .
C C53 0.59392(16) 0.41718(17) 0.04789(17) 0.0631(9) Uani d . . . 1 . .
H H53A 0.578026 0.374676 0.039019 0.095000 Uiso calc U . R 1 . .
H H53B 0.650416 0.423148 0.045357 0.095000 Uiso calc U . R 1 . .
H H53C 0.550781 0.441376 0.005504 0.095000 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C27 . 1.9008(16) ?
P1 C57 . 1.8029(19) ?
P1 C56 . 1.808(2) ?
P1 C58 . 1.808(2) ?
P1 B1 . 1.953(2) ?
Si2 C9 . 1.867(2) ?
Si2 C8 . 1.873(2) ?
Si2 C10 . 1.8763(19) ?
Si2 C4 . 1.8799(18) ?
Si1 C7 . 1.865(2) ?
Si1 C5 . 1.875(2) ?
Si1 C6 . 1.877(2) ?
Si1 C4 . 1.8884(17) ?
O1 B4 . 1.363(2) ?
O1 C11 . 1.424(2) ?
N2 B3 . 1.256(2) ?
N2 C24 . 1.370(2) ?
N3 C2 . 1.408(2) ?
N3 B4 . 1.437(2) ?
N3 C12 . 1.444(2) ?
N1 C1 . 1.307(2) ?
N1 C36 . 1.469(2) ?
N1 B1 . 1.514(2) ?
C24 C29 . 1.413(2) ?
C24 C25 . 1.418(2) ?
C27 C26 . 1.376(3) ?
C27 C28 . 1.384(2) ?
C25 C26 . 1.388(2) ?
C25 C33 . 1.512(2) ?
C26 H26 . 0.950000 ?
C2 B2 . 1.476(2) ?
C2 C3 . 1.528(2) ?
C3 C4 . 1.565(2) ?
C3 H3A . 0.990000 ?
C3 H3B . 0.990000 ?
C28 C29 . 1.392(2) ?
C28 H28 . 0.950000 ?
C46 C47 . 1.396(3) ?
C46 C51 . 1.400(3) ?
C46 B1 . 1.578(3) ?
C16 C15 . 1.382(3) ?
C16 C17 . 1.396(2) ?
C16 H16 . 0.950000 ?
C4 B4 . 1.574(3) ?
C1 B2 . 1.524(2) ?
C1 B1 . 1.603(3) ?
C17 C12 . 1.403(2) ?
C17 C18 . 1.518(3) ?
C29 C30 . 1.511(2) ?
C18 C19 . 1.527(2) ?
C18 C20 . 1.532(2) ?
C18 H18 . 1.000000 ?
C33 C34 . 1.524(2) ?
C33 C35 . 1.532(2) ?
C33 H33 . 1.000000 ?
C36 C38 . 1.530(3) ?
C36 C39 . 1.533(2) ?
C36 C37 . 1.533(2) ?
C12 C13 . 1.400(2) ?
C10 H10A . 0.980000 ?
C10 H10B . 0.980000 ?
C10 H10C . 0.980000 ?
C39 C41 . 1.539(2) ?
C39 H39A . 0.990000 ?
C39 H39B . 0.990000 ?
C15 C14 . 1.385(3) ?
C15 H15 . 0.950000 ?
C21 C23 . 1.523(3) ?
C21 C13 . 1.525(2) ?
C21 C22 . 1.530(3) ?
C21 H21 . 1.000000 ?
C47 C48 . 1.395(2) ?
C47 H47 . 0.950000 ?
C51 C50 . 1.387(2) ?
C51 H51 . 0.950000 ?
C20 H20A . 0.980000 ?
C20 H20B . 0.980000 ?
C20 H20C . 0.980000 ?
C38 C45 . 1.538(3) ?
C38 H38A . 0.990000 ?
C38 H38B . 0.990000 ?
C14 C13 . 1.396(2) ?
C14 H14 . 0.950000 ?
C48 C49 . 1.386(3) ?
C48 H48 . 0.950000 ?
C50 C49 . 1.395(3) ?
C50 H50 . 0.950000 ?
C57 H57A . 0.980000 ?
C57 H57B . 0.980000 ?
C57 H57C . 0.980000 ?
C11 H11A . 0.980000 ?
C11 H11B . 0.980000 ?
C11 H11C . 0.980000 ?
C37 C43 . 1.537(3) ?
C37 H37A . 0.990000 ?
C37 H37B . 0.990000 ?
C19 H19A . 0.980000 ?
C19 H19B . 0.980000 ?
C19 H19C . 0.980000 ?
C41 C40 . 1.527(3) ?
C41 C42 . 1.528(3) ?
C41 H41 . 1.000000 ?
C49 C52 . 1.533(3) ?
C40 C45 . 1.533(3) ?
C40 H40A . 0.990000 ?
C40 H40B . 0.990000 ?
C35 H35A . 0.980000 ?
C35 H35B . 0.980000 ?
C35 H35C . 0.980000 ?
C34 H34A . 0.980000 ?
C34 H34B . 0.980000 ?
C34 H34C . 0.980000 ?
C30 C31 . 1.524(3) ?
C30 C32 . 1.528(3) ?
C30 H30 . 1.000000 ?
B3 B2 . 1.660(3) ?
C56 H56A . 0.980000 ?
C56 H56B . 0.980000 ?
C56 H56C . 0.980000 ?
C43 C44 . 1.530(3) ?
C43 C42 . 1.531(3) ?
C43 H43 . 1.000000 ?
C58 H58A . 0.980000 ?
C58 H58B . 0.980000 ?
C58 H58C . 0.980000 ?
C52 C53 . 1.528(3) ?
C52 C55 . 1.531(3) ?
C52 C54 . 1.540(4) ?
C23 H23A . 0.980000 ?
C23 H23B . 0.980000 ?
C23 H23C . 0.980000 ?
C45 C44 . 1.532(3) ?
C45 H45 . 1.000000 ?
C22 H22A . 0.980000 ?
C22 H22B . 0.980000 ?
C22 H22C . 0.980000 ?
C9 H9A . 0.980000 ?
C9 H9B . 0.980000 ?
C9 H9C . 0.980000 ?
C32 H32A . 0.980000 ?
C32 H32B . 0.980000 ?
C32 H32C . 0.980000 ?
C31 H31A . 0.980000 ?
C31 H31B . 0.980000 ?
C31 H31C . 0.980000 ?
C6 H6A . 0.980000 ?
C6 H6B . 0.980000 ?
C6 H6C . 0.980000 ?
C42 H42A . 0.990000 ?
C42 H42B . 0.990000 ?
C44 H44A . 0.990000 ?
C44 H44B . 0.990000 ?
C8 H8A . 0.980000 ?
C8 H8B . 0.980000 ?
C8 H8C . 0.980000 ?
C55 H55A . 0.980000 ?
C55 H55B . 0.980000 ?
C55 H55C . 0.980000 ?
C5 H5A . 0.980000 ?
C5 H5B . 0.980000 ?
C5 H5C . 0.980000 ?
C7 H7A . 0.980000 ?
C7 H7B . 0.980000 ?
C7 H7C . 0.980000 ?
C54 H54A . 0.980000 ?
C54 H54B . 0.980000 ?
C54 H54C . 0.980000 ?
C53 H53A . 0.980000 ?
C53 H53B . 0.980000 ?
C53 H53C . 0.980000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C57 P1 C56 . . 106.43(9) ?
C57 P1 C58 . . 104.67(11) ?
C56 P1 C58 . . 105.63(11) ?
C57 P1 B1 . . 108.88(9) ?
C56 P1 B1 . . 116.80(9) ?
C58 P1 B1 . . 113.54(10) ?
C9 Si2 C8 . . 108.82(11) ?
C9 Si2 C10 . . 107.62(10) ?
C8 Si2 C10 . . 105.95(10) ?
C9 Si2 C4 . . 113.31(9) ?
C8 Si2 C4 . . 112.47(9) ?
C10 Si2 C4 . . 108.29(8) ?
C7 Si1 C5 . . 107.71(13) ?
C7 Si1 C6 . . 108.63(12) ?
C5 Si1 C6 . . 108.11(11) ?
C7 Si1 C4 . . 114.11(9) ?
C5 Si1 C4 . . 107.73(9) ?
C6 Si1 C4 . . 110.34(9) ?
B4 O1 C11 . . 126.85(15) ?
B3 N2 C24 . . 174.48(16) ?
C2 N3 B4 . . 113.11(14) ?
C2 N3 C12 . . 118.26(13) ?
B4 N3 C12 . . 128.62(14) ?
C1 N1 C36 . . 138.07(15) ?
C1 N1 B1 . . 68.79(12) ?
C36 N1 B1 . . 149.73(14) ?
N2 C24 C29 . . 120.07(15) ?
N2 C24 C25 . . 120.54(15) ?
C29 C24 C25 . . 119.40(14) ?
C26 C27 C28 . . 121.28(15) ?
C26 C27 Br1 . . 119.97(13) ?
C28 C27 Br1 . . 118.68(13) ?
C26 C25 C24 . . 119.45(16) ?
C26 C25 C33 . . 118.95(15) ?
C24 C25 C33 . . 121.46(14) ?
C27 C26 C25 . . 120.31(16) ?
C27 C26 H26 . . 119.800000 ?
C25 C26 H26 . . 119.800000 ?
N3 C2 B2 . . 127.44(15) ?
N3 C2 C3 . . 106.75(13) ?
B2 C2 C3 . . 125.78(14) ?
C2 C3 C4 . . 109.01(14) ?
C2 C3 H3A . . 109.900000 ?
C4 C3 H3A . . 109.900000 ?
C2 C3 H3B . . 109.900000 ?
C4 C3 H3B . . 109.900000 ?
H3A C3 H3B . . 108.300000 ?
C27 C28 C29 . . 120.01(16) ?
C27 C28 H28 . . 120.000000 ?
C29 C28 H28 . . 120.000000 ?
C47 C46 C51 . . 115.40(16) ?
C47 C46 B1 . . 124.28(16) ?
C51 C46 B1 . . 120.29(16) ?
C15 C16 C17 . . 121.00(17) ?
C15 C16 H16 . . 119.500000 ?
C17 C16 H16 . . 119.500000 ?
C3 C4 B4 . . 100.97(13) ?
C3 C4 Si2 . . 110.16(12) ?
B4 C4 Si2 . . 108.86(11) ?
C3 C4 Si1 . . 108.01(11) ?
B4 C4 Si1 . . 111.11(12) ?
Si2 C4 Si1 . . 116.60(9) ?
N1 C1 B2 . . 142.17(16) ?
N1 C1 B1 . . 61.73(11) ?
B2 C1 B1 . . 156.08(15) ?
C16 C17 C12 . . 118.10(16) ?
C16 C17 C18 . . 119.27(15) ?
C12 C17 C18 . . 122.63(15) ?
C28 C29 C24 . . 119.46(15) ?
C28 C29 C30 . . 119.48(16) ?
C24 C29 C30 . . 121.05(15) ?
C17 C18 C19 . . 112.17(14) ?
C17 C18 C20 . . 110.94(15) ?
C19 C18 C20 . . 109.72(15) ?
C17 C18 H18 . . 108.000000 ?
C19 C18 H18 . . 108.000000 ?
C20 C18 H18 . . 108.000000 ?
C25 C33 C34 . . 112.77(15) ?
C25 C33 C35 . . 109.87(15) ?
C34 C33 C35 . . 109.81(16) ?
C25 C33 H33 . . 108.100000 ?
C34 C33 H33 . . 108.100000 ?
C35 C33 H33 . . 108.100000 ?
N1 C36 C38 . . 109.75(14) ?
N1 C36 C39 . . 109.82(14) ?
C38 C36 C39 . . 109.57(15) ?
N1 C36 C37 . . 108.37(14) ?
C38 C36 C37 . . 109.87(15) ?
C39 C36 C37 . . 109.45(15) ?
C13 C12 C17 . . 121.80(15) ?
C13 C12 N3 . . 119.89(15) ?
C17 C12 N3 . . 118.31(15) ?
Si2 C10 H10A . . 109.500000 ?
Si2 C10 H10B . . 109.500000 ?
H10A C10 H10B . . 109.500000 ?
Si2 C10 H10C . . 109.500000 ?
H10A C10 H10C . . 109.500000 ?
H10B C10 H10C . . 109.500000 ?
C36 C39 C41 . . 109.36(15) ?
C36 C39 H39A . . 109.800000 ?
C41 C39 H39A . . 109.800000 ?
C36 C39 H39B . . 109.800000 ?
C41 C39 H39B . . 109.800000 ?
H39A C39 H39B . . 108.300000 ?
C16 C15 C14 . . 119.98(16) ?
C16 C15 H15 . . 120.000000 ?
C14 C15 H15 . . 120.000000 ?
C23 C21 C13 . . 111.21(16) ?
C23 C21 C22 . . 109.55(17) ?
C13 C21 C22 . . 113.26(16) ?
C23 C21 H21 . . 107.500000 ?
C13 C21 H21 . . 107.500000 ?
C22 C21 H21 . . 107.500000 ?
C48 C47 C46 . . 122.52(17) ?
C48 C47 H47 . . 118.700000 ?
C46 C47 H47 . . 118.700000 ?
C50 C51 C46 . . 122.34(17) ?
C50 C51 H51 . . 118.800000 ?
C46 C51 H51 . . 118.800000 ?
C18 C20 H20A . . 109.500000 ?
C18 C20 H20B . . 109.500000 ?
H20A C20 H20B . . 109.500000 ?
C18 C20 H20C . . 109.500000 ?
H20A C20 H20C . . 109.500000 ?
H20B C20 H20C . . 109.500000 ?
C36 C38 C45 . . 109.21(15) ?
C36 C38 H38A . . 109.800000 ?
C45 C38 H38A . . 109.800000 ?
C36 C38 H38B . . 109.800000 ?
C45 C38 H38B . . 109.800000 ?
H38A C38 H38B . . 108.300000 ?
C15 C14 C13 . . 121.18(18) ?
C15 C14 H14 . . 119.400000 ?
C13 C14 H14 . . 119.400000 ?
C49 C48 C47 . . 121.27(18) ?
C49 C48 H48 . . 119.400000 ?
C47 C48 H48 . . 119.400000 ?
C14 C13 C12 . . 117.94(16) ?
C14 C13 C21 . . 120.10(17) ?
C12 C13 C21 . . 121.92(15) ?
C51 C50 C49 . . 121.51(17) ?
C51 C50 H50 . . 119.200000 ?
C49 C50 H50 . . 119.200000 ?
P1 C57 H57A . . 109.500000 ?
P1 C57 H57B . . 109.500000 ?
H57A C57 H57B . . 109.500000 ?
P1 C57 H57C . . 109.500000 ?
H57A C57 H57C . . 109.500000 ?
H57B C57 H57C . . 109.500000 ?
O1 C11 H11A . . 109.500000 ?
O1 C11 H11B . . 109.500000 ?
H11A C11 H11B . . 109.500000 ?
O1 C11 H11C . . 109.500000 ?
H11A C11 H11C . . 109.500000 ?
H11B C11 H11C . . 109.500000 ?
C36 C37 C43 . . 109.17(17) ?
C36 C37 H37A . . 109.800000 ?
C43 C37 H37A . . 109.800000 ?
C36 C37 H37B . . 109.800000 ?
C43 C37 H37B . . 109.800000 ?
H37A C37 H37B . . 108.300000 ?
C18 C19 H19A . . 109.500000 ?
C18 C19 H19B . . 109.500000 ?
H19A C19 H19B . . 109.500000 ?
C18 C19 H19C . . 109.500000 ?
H19A C19 H19C . . 109.500000 ?
H19B C19 H19C . . 109.500000 ?
C40 C41 C42 . . 109.76(17) ?
C40 C41 C39 . . 109.23(15) ?
C42 C41 C39 . . 109.49(16) ?
C40 C41 H41 . . 109.500000 ?
C42 C41 H41 . . 109.500000 ?
C39 C41 H41 . . 109.500000 ?
C48 C49 C50 . . 116.93(17) ?
C48 C49 C52 . . 123.10(18) ?
C50 C49 C52 . . 119.96(17) ?
C41 C40 C45 . . 109.48(17) ?
C41 C40 H40A . . 109.800000 ?
C45 C40 H40A . . 109.800000 ?
C41 C40 H40B . . 109.800000 ?
C45 C40 H40B . . 109.800000 ?
H40A C40 H40B . . 108.200000 ?
C33 C35 H35A . . 109.500000 ?
C33 C35 H35B . . 109.500000 ?
H35A C35 H35B . . 109.500000 ?
C33 C35 H35C . . 109.500000 ?
H35A C35 H35C . . 109.500000 ?
H35B C35 H35C . . 109.500000 ?
C33 C34 H34A . . 109.500000 ?
C33 C34 H34B . . 109.500000 ?
H34A C34 H34B . . 109.500000 ?
C33 C34 H34C . . 109.500000 ?
H34A C34 H34C . . 109.500000 ?
H34B C34 H34C . . 109.500000 ?
C29 C30 C31 . . 111.37(16) ?
C29 C30 C32 . . 111.28(15) ?
C31 C30 C32 . . 111.07(17) ?
C29 C30 H30 . . 107.600000 ?
C31 C30 H30 . . 107.600000 ?
C32 C30 H30 . . 107.600000 ?
N2 B3 B2 . . 169.39(18) ?
P1 C56 H56A . . 109.500000 ?
P1 C56 H56B . . 109.500000 ?
H56A C56 H56B . . 109.500000 ?
P1 C56 H56C . . 109.500000 ?
H56A C56 H56C . . 109.500000 ?
H56B C56 H56C . . 109.500000 ?
C44 C43 C42 . . 108.89(19) ?
C44 C43 C37 . . 109.48(18) ?
C42 C43 C37 . . 109.93(17) ?
C44 C43 H43 . . 109.500000 ?
C42 C43 H43 . . 109.500000 ?
C37 C43 H43 . . 109.500000 ?
P1 C58 H58A . . 109.500000 ?
P1 C58 H58B . . 109.500000 ?
H58A C58 H58B . . 109.500000 ?
P1 C58 H58C . . 109.500000 ?
H58A C58 H58C . . 109.500000 ?
H58B C58 H58C . . 109.500000 ?
C53 C52 C55 . . 109.4(2) ?
C53 C52 C49 . . 112.29(18) ?
C55 C52 C49 . . 109.07(19) ?
C53 C52 C54 . . 107.7(2) ?
C55 C52 C54 . . 109.2(2) ?
C49 C52 C54 . . 109.14(18) ?
C21 C23 H23A . . 109.500000 ?
C21 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C21 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C44 C45 C40 . . 109.50(17) ?
C44 C45 C38 . . 109.53(18) ?
C40 C45 C38 . . 109.21(16) ?
C44 C45 H45 . . 109.500000 ?
C40 C45 H45 . . 109.500000 ?
C38 C45 H45 . . 109.500000 ?
C21 C22 H22A . . 109.500000 ?
C21 C22 H22B . . 109.500000 ?
H22A C22 H22B . . 109.500000 ?
C21 C22 H22C . . 109.500000 ?
H22A C22 H22C . . 109.500000 ?
H22B C22 H22C . . 109.500000 ?
Si2 C9 H9A . . 109.500000 ?
Si2 C9 H9B . . 109.500000 ?
H9A C9 H9B . . 109.500000 ?
Si2 C9 H9C . . 109.500000 ?
H9A C9 H9C . . 109.500000 ?
H9B C9 H9C . . 109.500000 ?
C30 C32 H32A . . 109.500000 ?
C30 C32 H32B . . 109.500000 ?
H32A C32 H32B . . 109.500000 ?
C30 C32 H32C . . 109.500000 ?
H32A C32 H32C . . 109.500000 ?
H32B C32 H32C . . 109.500000 ?
O1 B4 N3 . . 128.92(17) ?
O1 B4 C4 . . 121.70(15) ?
N3 B4 C4 . . 109.37(14) ?
C30 C31 H31A . . 109.500000 ?
C30 C31 H31B . . 109.500000 ?
H31A C31 H31B . . 109.500000 ?
C30 C31 H31C . . 109.500000 ?
H31A C31 H31C . . 109.500000 ?
H31B C31 H31C . . 109.500000 ?
Si1 C6 H6A . . 109.500000 ?
Si1 C6 H6B . . 109.500000 ?
H6A C6 H6B . . 109.500000 ?
Si1 C6 H6C . . 109.500000 ?
H6A C6 H6C . . 109.500000 ?
H6B C6 H6C . . 109.500000 ?
C2 B2 C1 . . 114.62(15) ?
C2 B2 B3 . . 129.19(15) ?
C1 B2 B3 . . 115.86(14) ?
C41 C42 C43 . . 109.61(16) ?
C41 C42 H42A . . 109.700000 ?
C43 C42 H42A . . 109.700000 ?
C41 C42 H42B . . 109.700000 ?
C43 C42 H42B . . 109.700000 ?
H42A C42 H42B . . 108.200000 ?
C43 C44 C45 . . 109.75(17) ?
C43 C44 H44A . . 109.700000 ?
C45 C44 H44A . . 109.700000 ?
C43 C44 H44B . . 109.700000 ?
C45 C44 H44B . . 109.700000 ?
H44A C44 H44B . . 108.200000 ?
N1 B1 C46 . . 123.34(15) ?
N1 B1 C1 . . 49.47(10) ?
C46 B1 C1 . . 125.45(15) ?
N1 B1 P1 . . 111.14(12) ?
C46 B1 P1 . . 118.64(13) ?
C1 B1 P1 . . 110.23(12) ?
Si2 C8 H8A . . 109.500000 ?
Si2 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 109.500000 ?
Si2 C8 H8C . . 109.500000 ?
H8A C8 H8C . . 109.500000 ?
H8B C8 H8C . . 109.500000 ?
C52 C55 H55A . . 109.500000 ?
C52 C55 H55B . . 109.500000 ?
H55A C55 H55B . . 109.500000 ?
C52 C55 H55C . . 109.500000 ?
H55A C55 H55C . . 109.500000 ?
H55B C55 H55C . . 109.500000 ?
Si1 C5 H5A . . 109.500000 ?
Si1 C5 H5B . . 109.500000 ?
H5A C5 H5B . . 109.500000 ?
Si1 C5 H5C . . 109.500000 ?
H5A C5 H5C . . 109.500000 ?
H5B C5 H5C . . 109.500000 ?
Si1 C7 H7A . . 109.500000 ?
Si1 C7 H7B . . 109.500000 ?
H7A C7 H7B . . 109.500000 ?
Si1 C7 H7C . . 109.500000 ?
H7A C7 H7C . . 109.500000 ?
H7B C7 H7C . . 109.500000 ?
C52 C54 H54A . . 109.500000 ?
C52 C54 H54B . . 109.500000 ?
H54A C54 H54B . . 109.500000 ?
C52 C54 H54C . . 109.500000 ?
H54A C54 H54C . . 109.500000 ?
H54B C54 H54C . . 109.500000 ?
C52 C53 H53A . . 109.500000 ?
C52 C53 H53B . . 109.500000 ?
H53A C53 H53B . . 109.500000 ?
C52 C53 H53C . . 109.500000 ?
H53A C53 H53C . . 109.500000 ?
H53B C53 H53C . . 109.500000 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 C24 C25 C26 . . . . 177.01(15) ?
C29 C24 C25 C26 . . . . -2.7(2) ?
N2 C24 C25 C33 . . . . -7.2(2) ?
C29 C24 C25 C33 . . . . 173.06(15) ?
C28 C27 C26 C25 . . . . 1.0(3) ?
Br1 C27 C26 C25 . . . . 178.16(13) ?
C24 C25 C26 C27 . . . . 0.4(2) ?
C33 C25 C26 C27 . . . . -175.42(15) ?
B4 N3 C2 B2 . . . . 172.02(17) ?
C12 N3 C2 B2 . . . . -9.3(2) ?
B4 N3 C2 C3 . . . . -6.28(19) ?
C12 N3 C2 C3 . . . . 172.45(14) ?
N3 C2 C3 C4 . . . . 9.18(18) ?
B2 C2 C3 C4 . . . . -169.16(16) ?
C26 C27 C28 C29 . . . . -0.2(3) ?
Br1 C27 C28 C29 . . . . -177.34(13) ?
C2 C3 C4 B4 . . . . -8.14(17) ?
C2 C3 C4 Si2 . . . . -123.10(13) ?
C2 C3 C4 Si1 . . . . 108.52(13) ?
C9 Si2 C4 C3 . . . . 179.17(12) ?
C8 Si2 C4 C3 . . . . -56.89(14) ?
C10 Si2 C4 C3 . . . . 59.86(13) ?
C9 Si2 C4 B4 . . . . 69.32(14) ?
C8 Si2 C4 B4 . . . . -166.74(13) ?
C10 Si2 C4 B4 . . . . -50.00(14) ?
C9 Si2 C4 Si1 . . . . -57.32(13) ?
C8 Si2 C4 Si1 . . . . 66.63(13) ?
C10 Si2 C4 Si1 . . . . -176.63(10) ?
C7 Si1 C4 C3 . . . . -171.60(14) ?
C5 Si1 C4 C3 . . . . -52.06(15) ?
C6 Si1 C4 C3 . . . . 65.76(14) ?
C7 Si1 C4 B4 . . . . -61.73(16) ?
C5 Si1 C4 B4 . . . . 57.82(15) ?
C6 Si1 C4 B4 . . . . 175.63(13) ?
C7 Si1 C4 Si2 . . . . 63.78(14) ?
C5 Si1 C4 Si2 . . . . -176.67(11) ?
C6 Si1 C4 Si2 . . . . -58.85(13) ?
C36 N1 C1 B2 . . . . -18.7(4) ?
B1 N1 C1 B2 . . . . 178.7(3) ?
C36 N1 C1 B1 . . . . 162.6(2) ?
C15 C16 C17 C12 . . . . 0.5(3) ?
C15 C16 C17 C18 . . . . -178.87(16) ?
C27 C28 C29 C24 . . . . -2.1(2) ?
C27 C28 C29 C30 . . . . 176.71(16) ?
N2 C24 C29 C28 . . . . -176.18(15) ?
C25 C24 C29 C28 . . . . 3.5(2) ?
N2 C24 C29 C30 . . . . 5.0(2) ?
C25 C24 C29 C30 . . . . -175.29(15) ?
C16 C17 C18 C19 . . . . -56.0(2) ?
C12 C17 C18 C19 . . . . 124.65(17) ?
C16 C17 C18 C20 . . . . 67.1(2) ?
C12 C17 C18 C20 . . . . -112.25(18) ?
C26 C25 C33 C34 . . . . -54.0(2) ?
C24 C25 C33 C34 . . . . 130.22(17) ?
C26 C25 C33 C35 . . . . 68.8(2) ?
C24 C25 C33 C35 . . . . -106.92(18) ?
C1 N1 C36 C38 . . . . -33.9(3) ?
B1 N1 C36 C38 . . . . 112.6(3) ?
C1 N1 C36 C39 . . . . 86.6(2) ?
B1 N1 C36 C39 . . . . -126.9(3) ?
C1 N1 C36 C37 . . . . -153.9(2) ?
B1 N1 C36 C37 . . . . -7.4(4) ?
C16 C17 C12 C13 . . . . 0.3(2) ?
C18 C17 C12 C13 . . . . 179.62(15) ?
C16 C17 C12 N3 . . . . -179.88(14) ?
C18 C17 C12 N3 . . . . -0.5(2) ?
C2 N3 C12 C13 . . . . 100.67(18) ?
B4 N3 C12 C13 . . . . -80.8(2) ?
C2 N3 C12 C17 . . . . -79.19(19) ?
B4 N3 C12 C17 . . . . 99.3(2) ?
N1 C36 C39 C41 . . . . 179.31(15) ?
C38 C36 C39 C41 . . . . -60.08(18) ?
C37 C36 C39 C41 . . . . 60.5(2) ?
C17 C16 C15 C14 . . . . -0.6(3) ?
C51 C46 C47 C48 . . . . 1.6(3) ?
B1 C46 C47 C48 . . . . -176.59(18) ?
C47 C46 C51 C50 . . . . -1.1(3) ?
B1 C46 C51 C50 . . . . 177.17(17) ?
N1 C36 C38 C45 . . . . -179.16(15) ?
C39 C36 C38 C45 . . . . 60.18(19) ?
C37 C36 C38 C45 . . . . -60.1(2) ?
C16 C15 C14 C13 . . . . -0.2(3) ?
C46 C47 C48 C49 . . . . -0.6(3) ?
C15 C14 C13 C12 . . . . 0.9(3) ?
C15 C14 C13 C21 . . . . -177.09(17) ?
C17 C12 C13 C14 . . . . -1.0(2) ?
N3 C12 C13 C14 . . . . 179.17(15) ?
C17 C12 C13 C21 . . . . 177.02(16) ?
N3 C12 C13 C21 . . . . -2.8(2) ?
C23 C21 C13 C14 . . . . 77.3(2) ?
C22 C21 C13 C14 . . . . -46.6(2) ?
C23 C21 C13 C12 . . . . -100.6(2) ?
C22 C21 C13 C12 . . . . 135.48(18) ?
C46 C51 C50 C49 . . . . -0.4(3) ?
N1 C36 C37 C43 . . . . -179.84(16) ?
C38 C36 C37 C43 . . . . 60.2(2) ?
C39 C36 C37 C43 . . . . -60.1(2) ?
C36 C39 C41 C40 . . . . 60.1(2) ?
C36 C39 C41 C42 . . . . -60.1(2) ?
C47 C48 C49 C50 . . . . -0.9(3) ?
C47 C48 C49 C52 . . . . 179.5(2) ?
C51 C50 C49 C48 . . . . 1.4(3) ?
C51 C50 C49 C52 . . . . -179.0(2) ?
C42 C41 C40 C45 . . . . 59.5(2) ?
C39 C41 C40 C45 . . . . -60.5(2) ?
C28 C29 C30 C31 . . . . 73.4(2) ?
C24 C29 C30 C31 . . . . -107.8(2) ?
C28 C29 C30 C32 . . . . -51.1(2) ?
C24 C29 C30 C32 . . . . 127.72(18) ?
C36 C37 C43 C44 . . . . -59.9(2) ?
C36 C37 C43 C42 . . . . 59.7(2) ?
C48 C49 C52 C53 . . . . -3.7(3) ?
C50 C49 C52 C53 . . . . 176.7(2) ?
C48 C49 C52 C55 . . . . -125.2(2) ?
C50 C49 C52 C55 . . . . 55.3(3) ?
C48 C49 C52 C54 . . . . 115.6(2) ?
C50 C49 C52 C54 . . . . -63.9(3) ?
C41 C40 C45 C44 . . . . -59.2(2) ?
C41 C40 C45 C38 . . . . 60.7(2) ?
C36 C38 C45 C44 . . . . 59.6(2) ?
C36 C38 C45 C40 . . . . -60.3(2) ?
C11 O1 B4 N3 . . . . -0.2(3) ?
C11 O1 B4 C4 . . . . 178.52(17) ?
C2 N3 B4 O1 . . . . 179.83(18) ?
C12 N3 B4 O1 . . . . 1.3(3) ?
C2 N3 B4 C4 . . . . 1.0(2) ?
C12 N3 B4 C4 . . . . -177.60(15) ?
C3 C4 B4 O1 . . . . -174.41(16) ?
Si2 C4 B4 O1 . . . . -58.5(2) ?
Si1 C4 B4 O1 . . . . 71.23(19) ?
C3 C4 B4 N3 . . . . 4.55(18) ?
Si2 C4 B4 N3 . . . . 120.47(13) ?
Si1 C4 B4 N3 . . . . -109.80(14) ?
N3 C2 B2 C1 . . . . -178.74(15) ?
C3 C2 B2 C1 . . . . -0.8(2) ?
N3 C2 B2 B3 . . . . 8.3(3) ?
C3 C2 B2 B3 . . . . -173.75(17) ?
N1 C1 B2 C2 . . . . 166.0(2) ?
B1 C1 B2 C2 . . . . -16.9(4) ?
N1 C1 B2 B3 . . . . -20.0(3) ?
B1 C1 B2 B3 . . . . 157.1(3) ?
N2 B3 B2 C2 . . . . 147.9(9) ?
N2 B3 B2 C1 . . . . -25.0(10) ?
C40 C41 C42 C43 . . . . -60.3(2) ?
C39 C41 C42 C43 . . . . 59.6(2) ?
C44 C43 C42 C41 . . . . 60.3(2) ?
C37 C43 C42 C41 . . . . -59.6(2) ?
C42 C43 C44 C45 . . . . -60.3(2) ?
C37 C43 C44 C45 . . . . 59.9(2) ?
C40 C45 C44 C43 . . . . 59.9(2) ?
C38 C45 C44 C43 . . . . -59.8(2) ?
C1 N1 B1 C46 . . . . 110.54(18) ?
C36 N1 B1 C46 . . . . -46.2(4) ?
C36 N1 B1 C1 . . . . -156.7(3) ?
C1 N1 B1 P1 . . . . -99.04(13) ?
C36 N1 B1 P1 . . . . 104.3(3) ?
C47 C46 B1 N1 . . . . 132.39(19) ?
C51 C46 B1 N1 . . . . -45.7(2) ?
C47 C46 B1 C1 . . . . -166.71(17) ?
C51 C46 B1 C1 . . . . 15.2(3) ?
C47 C46 B1 P1 . . . . -16.0(2) ?
C51 C46 B1 P1 . . . . 165.94(14) ?
B2 C1 B1 N1 . . . . -178.0(4) ?
N1 C1 B1 C46 . . . . -106.21(19) ?
B2 C1 B1 C46 . . . . 75.8(4) ?
N1 C1 B1 P1 . . . . 100.99(13) ?
B2 C1 B1 P1 . . . . -77.0(4) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rei1992_re
_database_code_depnum_ccdc_archive 'CCDC 2269516'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H112 B4 Br N5 O Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1255.00
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.5558(9)
_cell_length_b                   18.6589(10)
_cell_length_c                   21.0096(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.3880(14)
_cell_angle_gamma                90
_cell_volume                     7272.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      2.2254
_cell_measurement_theta_max      25.9355
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704

_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker X8APEX'
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       'APEX II CCD'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            79646
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.1800
_diffrn_reflns_theta_min         0.97
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             30349
_reflns_number_gt                17225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_max     0.956
_reflns_Friedel_fraction_full    0.976

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1215
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_number_reflns         30349
_refine_ls_number_parameters     1628
_refine_ls_number_restraints     314
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.356(7)

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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.22198(4) 0.98818(4) 0.27329(3) 0.02888(19) Uani d . . . 1.000000 . .
Br Br2 0.75219(3) 0.31563(4) 0.20500(4) 0.0328(2) Uani d . . . 1.000000 . .
Si Si03 0.03975(10) 0.34103(11) 0.17457(10) 0.0293(5) Uani d . . . 1.000000 . .
Si Si04 0.94797(10) 0.94635(12) 0.17954(10) 0.0297(5) Uani d . . . 1.000000 . .
Si Si05 0.94504(11) 0.94008(12) 0.32987(10) 0.0291(5) Uani d . . . 1.000000 . .
Si Si06 0.01963(11) 0.37495(12) 0.32057(10) 0.0330(6) Uani d . . . 1.000000 . .
O O2 0.1012(2) 0.2253(2) 0.2913(2) 0.0285(12) Uani d . . . 1.000000 . .
O O1 0.8766(2) 1.0844(2) 0.2465(2) 0.0290(12) Uani d . . . 1.000000 . .
N N9 0.2556(3) 0.6077(3) 0.3317(2) 0.0164(13) Uani d . . . 1.000000 . .
N N6 0.3047(3) 0.5452(3) 0.1802(2) 0.0177(13) Uani d . . . 1.000000 . .
N N4 0.7321(3) 0.6090(3) 0.2075(2) 0.0161(13) Uani d . . . 1.000000 . .
N N5 0.7195(3) 0.7025(3) 0.1480(2) 0.0177(13) Uani d . . . 1.000000 . .
N N2 0.5454(3) 0.9444(3) 0.2945(2) 0.0170(13) Uani d . . . 1.000000 . .
N N3 0.7705(3) 1.0008(3) 0.2549(2) 0.0155(12) Uani d . . . 1.000000 . .
N N8 0.2068(3) 0.3056(3) 0.2670(2) 0.0181(13) Uani d . . . 1.000000 . .
N N7 0.4290(3) 0.3523(3) 0.2168(2) 0.0169(13) Uani d . . . 1.000000 . .
N N1 0.6690(3) 0.7503(3) 0.3048(2) 0.0164(13) Uani d . . . 1.000000 . .
N N10 0.2466(3) 0.6960(3) 0.2658(2) 0.0189(13) Uani d . . . 1.000000 . .
C C90 0.5016(3) 0.3383(3) 0.2149(3) 0.0147(15) Uani d . . . 1.000000 . .
C C112 0.2438(3) 0.6233(4) 0.2700(3) 0.0155(15) Uani d . . . 1.000000 . .
C C60 0.9393(3) 0.6889(3) 0.3902(3) 0.0227(17) Uani d . . . 1.000000 . .
C C94 0.6081(3) 0.3138(4) 0.1545(3) 0.0208(15) Uani d . . . 1.000000 . .
H H94 0.630238 0.304158 0.115136 0.025000 Uiso calc U . R 1.000000 . .
C C93 0.6500(3) 0.3214(4) 0.2092(3) 0.0190(15) Uani d . . . 1.000000 . .
C C54 0.7423(3) 0.5651(3) 0.2652(3) 0.0198(16) Uani d . . . 1.000000 . .
H H54 0.740446 0.598019 0.302667 0.024000 Uiso calc U . R 1.000000 . .
C C78 0.2673(3) 0.2585(3) 0.2737(3) 0.0184(16) Uani d . . . 1.000000 . .
C C37 0.6114(3) 0.6590(3) 0.3697(3) 0.0189(16) Uani d . . . 1.000000 . .
H H37A 0.617765 0.623746 0.334984 0.023000 Uiso calc U . R 1.000000 . .
H H37B 0.654267 0.656442 0.398582 0.023000 Uiso calc U . R 1.000000 . .
C C28 0.3636(3) 0.9713(3) 0.2266(3) 0.0205(16) Uani d . . . 1.000000 . .
H H28 0.339684 0.973625 0.186216 0.025000 Uiso calc U . R 1.000000 . .
C C92 0.6191(3) 0.3343(3) 0.2672(3) 0.0181(16) Uani d . . . 1.000000 . .
H H92 0.648722 0.338162 0.304630 0.022000 Uiso calc U . R 1.000000 . .
C C61 0.8723(4) 0.7024(4) 0.4183(3) 0.0243(18) Uani d . . . 1.000000 . .
H H61 0.869369 0.702776 0.463418 0.029000 Uiso calc U . R 1.000000 . .
C C29 0.4370(3) 0.9617(3) 0.2300(3) 0.0167(15) Uani d . . . 1.000000 . .
C C102 0.3709(3) 0.5585(3) 0.1448(3) 0.0166(15) Uani d . . . 1.000000 . .
C C57 0.8104(3) 0.7143(3) 0.3146(3) 0.0179(16) Uani d . . . 1.000000 . .
C C58 0.8770(3) 0.7013(4) 0.2885(3) 0.0211(17) Uani d . . . 1.000000 . .
H H58 0.879998 0.700573 0.243432 0.025000 Uiso calc U . R 1.000000 . .
C C24 0.4726(3) 0.9578(3) 0.2901(3) 0.0171(15) Uani d . . . 1.000000 . .
C C46 0.7313(3) 0.6826(4) 0.2094(3) 0.0174(16) Uani d . . . 1.000000 . .
C C68 0.2177(3) 0.3781(3) 0.2489(3) 0.0149(15) Uani d . . . 1.000000 . .
C C47 0.7126(3) 0.6434(4) 0.1084(3) 0.0212(16) Uani d . . . 1.000000 . .
C C83 0.2846(3) 0.2130(3) 0.2229(3) 0.0184(15) Uani d . . . 1.000000 . .
C C114 0.2663(3) 0.6709(4) 0.3669(3) 0.0199(16) Uani d . . . 1.000000 . .
C C95 0.5338(3) 0.3203(4) 0.1569(3) 0.0178(15) Uani d . . . 1.000000 . .
C C48 0.7212(3) 0.5848(4) 0.1449(3) 0.0211(17) Uani d . . . 1.000000 . .
C C2 0.7577(3) 0.9262(3) 0.2593(3) 0.0175(16) Uani d . . . 1.000000 . .
C C3 0.8307(3) 0.8899(3) 0.2470(3) 0.0201(16) Uani d . . . 1.000000 . .
H H3A 0.830097 0.868348 0.203937 0.024000 Uiso calc U . R 1.000000 . .
H H3B 0.839683 0.851382 0.278563 0.024000 Uiso calc U . R 1.000000 . .
C C70 0.0844(3) 0.3543(3) 0.2559(3) 0.0180(16) Uani d . . . 1.000000 . .
C C40 0.5438(3) 0.6408(4) 0.4063(3) 0.0200(16) Uani d . . . 1.000000 . .
H H40 0.548647 0.591622 0.424899 0.024000 Uiso calc U . R 1.000000 . .
C C67 0.2752(3) 0.4922(4) 0.2099(3) 0.0179(15) Uani d . . . 1.000000 . .
C C27 0.3246(3) 0.9776(3) 0.2807(3) 0.0160(15) Uani d . . . 1.000000 . .
C C113 0.2607(3) 0.7258(3) 0.3258(3) 0.0165(15) Uani d . . . 1.000000 . .
C C1 0.6994(3) 0.8069(4) 0.2803(3) 0.0160(15) Uani d . . . 1.000000 . .
C C38 0.5967(3) 0.7882(3) 0.3952(3) 0.0173(15) Uani d . . . 1.000000 . .
H H38A 0.593383 0.837308 0.377546 0.021000 Uiso calc U . R 1.000000 . .
H H38B 0.639222 0.785847 0.424478 0.021000 Uiso calc U . R 1.000000 . .
C C42 0.4711(3) 0.7184(4) 0.3327(3) 0.0240(17) Uani d . . . 1.000000 . .
H H42 0.428049 0.720112 0.303138 0.029000 Uiso calc U . R 1.000000 . .
C C33 0.4676(3) 0.9705(3) 0.4115(3) 0.0214(16) Uani d . . . 1.000000 . .
H H33 0.513507 0.942556 0.410175 0.026000 Uiso calc U . R 1.000000 . .
C C26 0.3575(3) 0.9769(3) 0.3397(3) 0.0163(15) Uani d . . . 1.000000 . .
H H26 0.329490 0.983284 0.376547 0.020000 Uiso calc U . R 1.000000 . .
C C91 0.5451(3) 0.3415(3) 0.2710(3) 0.0179(15) Uani d . . . 1.000000 . .
C C12 0.7117(3) 1.0497(3) 0.2600(3) 0.0221(17) Uani d . . . 1.000000 . .
C C87 0.2402(3) 0.2138(3) 0.1612(3) 0.0219(16) Uani d . . . 1.000000 . .
H H87 0.192367 0.235416 0.170598 0.026000 Uiso calc U . R 1.000000 . .
C C111 0.5157(3) 0.5176(4) 0.1083(3) 0.0289(19) Uani d . . . 1.000000 . .
H H11A 0.561109 0.526462 0.085768 0.035000 Uiso calc U . R 1.000000 . .
H H11B 0.519995 0.470705 0.130183 0.035000 Uiso calc U . R 1.000000 . .
C C62 0.8106(3) 0.7151(3) 0.3812(3) 0.0202(16) Uani d . . . 1.000000 . .
H H62 0.766721 0.724779 0.401929 0.024000 Uiso calc U . R 1.000000 . .
C C43 0.4624(3) 0.7735(4) 0.3865(3) 0.0251(17) Uani d . . . 1.000000 . .
H H43A 0.457640 0.822240 0.368258 0.030000 Uiso calc U . R 1.000000 . .
H H43B 0.418335 0.762829 0.410344 0.030000 Uiso calc U . R 1.000000 . .
C C25 0.4313(3) 0.9669(3) 0.3461(3) 0.0172(15) Uani d . . . 1.000000 . .
C C51 0.7138(3) 0.7792(3) 0.1290(3) 0.0222(17) Uani d . . . 1.000000 . .
H H51 0.724733 0.808028 0.168231 0.027000 Uiso calc U . R 1.000000 . .
C C123 0.1631(3) 0.5795(3) 0.1672(3) 0.0170(15) Uani d . . . 1.000000 . .
C C45 0.5349(4) 0.6958(3) 0.4604(3) 0.0230(17) Uani d . . . 1.000000 . .
H H45A 0.491292 0.684490 0.484730 0.028000 Uiso calc U . R 1.000000 . .
H H45B 0.577217 0.693931 0.489975 0.028000 Uiso calc U . R 1.000000 . .
C C59 0.9390(3) 0.6893(4) 0.3243(3) 0.0253(19) Uani d . . . 1.000000 . .
H H59 0.982910 0.681009 0.303109 0.030000 Uiso calc U . R 1.000000 . .
C C117 0.2575(3) 0.5333(3) 0.3554(3) 0.0173(15) Uani d . . . 1.000000 . .
H H117 0.242033 0.501872 0.319022 0.021000 Uiso calc U . R 1.000000 . .
C C36 0.6046(3) 0.7344(3) 0.3416(3) 0.0167(16) Uani d . . . 1.000000 . .
C C50 0.7223(4) 0.5079(4) 0.1252(3) 0.0314(19) Uani d . . . 1.000000 . .
H H50A 0.767183 0.485596 0.140652 0.047000 Uiso calc U . R 1.000000 . .
H H50B 0.719162 0.504759 0.078676 0.047000 Uiso calc U . R 1.000000 . .
H H50C 0.681113 0.482935 0.143419 0.047000 Uiso calc U . R 1.000000 . .
C C44 0.5281(3) 0.7703(3) 0.4313(3) 0.0197(16) Uani d . . . 1.000000 . .
H H44 0.522095 0.806162 0.466189 0.024000 Uiso calc U . R 1.000000 . .
C C39 0.5390(3) 0.7367(4) 0.2964(3) 0.0229(17) Uani d . . . 1.000000 . .
H H39A 0.545309 0.701866 0.261452 0.027000 Uiso calc U . R 1.000000 . .
H H39B 0.534298 0.785109 0.277556 0.027000 Uiso calc U . R 1.000000 . .
C C100 0.5128(4) 0.4348(4) 0.3506(3) 0.0265(17) Uani d . . . 1.000000 . .
H H10A 0.563077 0.449897 0.356956 0.040000 Uiso calc U . R 1.000000 . .
H H10B 0.486269 0.443597 0.389543 0.040000 Uiso calc U . R 1.000000 . .
H H10C 0.490727 0.462204 0.315385 0.040000 Uiso calc U . R 1.000000 . .
C C124 0.1601(3) 0.5728(3) 0.1011(3) 0.0223(17) Uani d . . . 1.000000 . .
H H124 0.203212 0.561751 0.079705 0.027000 Uiso calc U . R 1.000000 . .
C C129 -0.0372(7) 0.6101(8) 0.0542(7) 0.027(3) Uani d U P D 0.592(12) A 1
C C89 0.2751(4) 0.2603(4) 0.1104(3) 0.0307(19) Uani d . . . 1.000000 . .
H H89A 0.282670 0.308810 0.127189 0.046000 Uiso calc U . R 1.000000 . .
H H89B 0.243294 0.262432 0.072524 0.046000 Uiso calc U . R 1.000000 . .
H H89C 0.321503 0.239502 0.099076 0.046000 Uiso calc U . R 1.000000 . .
C C104 0.3831(3) 0.4995(4) 0.0957(3) 0.0199(15) Uani d . . . 1.000000 . .
H H10D 0.341755 0.497717 0.065053 0.024000 Uiso calc U . R 1.000000 . .
H H10E 0.386920 0.452458 0.117286 0.024000 Uiso calc U . R 1.000000 . .
C C79 0.3060(3) 0.2568(4) 0.3313(3) 0.0216(16) Uani d . . . 1.000000 . .
C C30 0.4795(4) 0.9541(4) 0.1696(3) 0.0276(18) Uani d . . . 1.000000 . .
H H30 0.531914 0.958157 0.181097 0.033000 Uiso calc U . R 1.000000 . .
C C21 0.7280(4) 1.0421(4) 0.3803(3) 0.034(2) Uani d . . . 1.000000 . .
H H21 0.756008 0.998957 0.367395 0.041000 Uiso calc U . R 1.000000 . .
C C80 0.3630(4) 0.2083(4) 0.3376(3) 0.0254(17) Uani d . . . 1.000000 . .
H H80 0.389343 0.205319 0.376914 0.031000 Uiso calc U . R 1.000000 . .
C C99 0.5104(3) 0.3556(4) 0.3347(3) 0.0230(17) Uani d . . . 1.000000 . .
H H99 0.458526 0.341402 0.330423 0.028000 Uiso calc U . R 1.000000 . .
C C17 0.6788(4) 1.0776(4) 0.2052(3) 0.0282(18) Uani d . . . 1.000000 . .
C C13 0.6897(4) 1.0705(4) 0.3213(3) 0.0270(18) Uani d . . . 1.000000 . .
C C69 0.1443(3) 0.4144(3) 0.2533(3) 0.0203(16) Uani d . . . 1.000000 . .
H H69A 0.135480 0.445601 0.215831 0.024000 Uiso calc U . R 1.000000 . .
H H69B 0.142895 0.444423 0.292124 0.024000 Uiso calc U . R 1.000000 . .
C C55 0.8154(3) 0.5282(4) 0.2676(3) 0.0303(19) Uani d . . . 1.000000 . .
H H55A 0.817233 0.492135 0.233712 0.045000 Uiso calc U . R 1.000000 . .
H H55B 0.822618 0.504782 0.309016 0.045000 Uiso calc U . R 1.000000 . .
H H55C 0.853445 0.563772 0.261545 0.045000 Uiso calc U . R 1.000000 . .
C C118 0.2045(3) 0.5207(3) 0.4085(3) 0.0224(16) Uani d . . . 1.000000 . .
H H11C 0.218734 0.549436 0.445785 0.034000 Uiso calc U . R 1.000000 . .
H H11D 0.204598 0.469804 0.420092 0.034000 Uiso calc U . R 1.000000 . .
H H11E 0.155929 0.534705 0.393887 0.034000 Uiso calc U . R 1.000000 . .
C C110 0.4528(3) 0.5154(3) 0.0604(3) 0.0244(17) Uani d . . . 1.000000 . .
H H110 0.461248 0.477130 0.028114 0.029000 Uiso calc U . R 1.000000 . .
C C103 0.3645(3) 0.6304(3) 0.1117(3) 0.0218(16) Uani d . . . 1.000000 . .
H H10F 0.355928 0.668451 0.143435 0.026000 Uiso calc U . R 1.000000 . .
H H10G 0.323025 0.629654 0.081099 0.026000 Uiso calc U . R 1.000000 . .
C C34 0.4223(4) 0.9403(4) 0.4648(3) 0.0321(18) Uani d . . . 1.000000 . .
H H34A 0.380040 0.970892 0.470726 0.048000 Uiso calc U . R 1.000000 . .
H H34B 0.451238 0.938780 0.504450 0.048000 Uiso calc U . R 1.000000 . .
H H34C 0.406403 0.891683 0.453636 0.048000 Uiso calc U . R 1.000000 . .
C C106 0.5043(3) 0.5768(4) 0.1575(3) 0.0285(18) Uani d . . . 1.000000 . .
H H106 0.545910 0.578255 0.188660 0.034000 Uiso calc U . R 1.000000 . .
C C125 0.0975(3) 0.5815(4) 0.0655(3) 0.0262(17) Uani d . . . 1.000000 . .
H H125 0.098971 0.576274 0.020600 0.031000 Uiso calc U . R 1.000000 . .
C C84 0.2830(3) 0.3011(4) 0.3881(3) 0.0237(17) Uani d . . . 1.000000 . .
H H84 0.256851 0.344299 0.371365 0.028000 Uiso calc U . R 1.000000 . .
C C41 0.4787(3) 0.6432(4) 0.3616(3) 0.0252(17) Uani d . . . 1.000000 . .
H H41A 0.434752 0.631079 0.385172 0.030000 Uiso calc U . R 1.000000 . .
H H41B 0.484223 0.607451 0.327241 0.030000 Uiso calc U . R 1.000000 . .
C C81 0.3818(3) 0.1644(4) 0.2873(3) 0.0242(17) Uani d . . . 1.000000 . .
H H81 0.421883 0.132930 0.291774 0.029000 Uiso calc U . R 1.000000 . .
C C109 0.4470(4) 0.5880(4) 0.0274(3) 0.0256(17) Uani d . . . 1.000000 . .
H H10H 0.491912 0.597859 0.004418 0.031000 Uiso calc U . R 1.000000 . .
H H10I 0.406470 0.587247 -0.004115 0.031000 Uiso calc U . R 1.000000 . .
C C56 0.6807(3) 0.5105(4) 0.2714(3) 0.0265(18) Uani d . . . 1.000000 . .
H H56A 0.634653 0.533628 0.260437 0.040000 Uiso calc U . R 1.000000 . .
H H56B 0.679685 0.492873 0.315354 0.040000 Uiso calc U . R 1.000000 . .
H H56C 0.688532 0.470186 0.242502 0.040000 Uiso calc U . R 1.000000 . .
C C96 0.4875(3) 0.3045(4) 0.0979(3) 0.0229(17) Uani d . . . 1.000000 . .
H H96 0.440993 0.331052 0.101671 0.028000 Uiso calc U . R 1.000000 . .
C C63 1.0062(4) 0.6757(4) 0.4324(3) 0.0276(18) Uani d . . . 1.000000 . .
C C74 -0.0423(4) 0.3985(4) 0.1594(4) 0.047(2) Uani d . . . 1.000000 . .
H H74A -0.078244 0.388315 0.191608 0.071000 Uiso calc U . R 1.000000 . .
H H74B -0.062849 0.387810 0.116989 0.071000 Uiso calc U . R 1.000000 . .
H H74C -0.028655 0.449144 0.161578 0.071000 Uiso calc U . R 1.000000 . .
C C128 0.0967(4) 0.5960(4) 0.1953(3) 0.0251(18) Uani d . . . 1.000000 . .
H H128 0.095027 0.601680 0.240180 0.030000 Uiso calc U . R 1.000000 . .
C C115 0.2682(4) 0.8038(3) 0.3392(3) 0.0290(18) Uani d . . . 1.000000 . .
H H11F 0.310818 0.822402 0.318068 0.044000 Uiso calc U . R 1.000000 . .
H H11G 0.273498 0.811311 0.385235 0.044000 Uiso calc U . R 1.000000 . .
H H11H 0.225157 0.829014 0.323101 0.044000 Uiso calc U . R 1.000000 . .
C C119 0.3340(3) 0.5122(3) 0.3736(3) 0.0266(18) Uani d . . . 1.000000 . .
H H11I 0.366660 0.528134 0.340512 0.040000 Uiso calc U . R 1.000000 . .
H H11J 0.336995 0.459961 0.377960 0.040000 Uiso calc U . R 1.000000 . .
H H11K 0.347881 0.534749 0.414223 0.040000 Uiso calc U . R 1.000000 . .
C C127 0.0339(4) 0.6042(4) 0.1589(3) 0.0271(18) Uani d . . . 1.000000 . .
H H127 -0.009634 0.614523 0.179943 0.033000 Uiso calc U . R 1.000000 . .
C C108 0.4348(3) 0.6464(4) 0.0760(3) 0.0258(17) Uani d . . . 1.000000 . .
H H108 0.430615 0.693796 0.054048 0.031000 Uiso calc U . R 1.000000 . .
C C126 0.0320(3) 0.5978(4) 0.0932(3) 0.0241(16) Uani d U . D 1.000000 . .
C C116 0.2807(3) 0.6743(3) 0.4370(3) 0.0216(16) Uani d . . . 1.000000 . .
H H11L 0.236613 0.662563 0.459507 0.032000 Uiso calc U . R 1.000000 . .
H H11M 0.296481 0.722815 0.448771 0.032000 Uiso calc U . R 1.000000 . .
H H11N 0.318635 0.639925 0.448890 0.032000 Uiso calc U . R 1.000000 . .
C C49 0.6995(4) 0.6457(4) 0.0380(3) 0.0302(18) Uani d . . . 1.000000 . .
H H49A 0.657983 0.676491 0.028182 0.045000 Uiso calc U . R 1.000000 . .
H H49B 0.689778 0.597116 0.022186 0.045000 Uiso calc U . R 1.000000 . .
H H49C 0.742262 0.664861 0.017417 0.045000 Uiso calc U . R 1.000000 . .
C C82 0.3424(3) 0.1665(4) 0.2311(3) 0.0243(17) Uani d . . . 1.000000 . .
H H82 0.354980 0.135519 0.197234 0.029000 Uiso calc U . R 1.000000 . .
C C105 0.4342(3) 0.5608(4) 0.1923(3) 0.0249(18) Uani d . . . 1.000000 . .
H H10J 0.438464 0.514228 0.214591 0.030000 Uiso calc U . R 1.000000 . .
H H10K 0.425762 0.598457 0.224486 0.030000 Uiso calc U . R 1.000000 . .
C C4 0.8923(3) 0.9482(4) 0.2526(3) 0.0199(16) Uani d . . . 1.000000 . .
B B1 0.7398(4) 0.7303(4) 0.2731(3) 0.0150(18) Uani d . . . 1.000000 . .
C C11 0.8419(4) 1.1526(3) 0.2402(3) 0.0336(19) Uani d . . . 1.000000 . .
H H11O 0.832471 1.162862 0.195045 0.050000 Uiso calc U . R 1.000000 . .
H H11P 0.873288 1.189870 0.258591 0.050000 Uiso calc U . R 1.000000 . .
H H11Q 0.796284 1.151748 0.262709 0.050000 Uiso calc U . R 1.000000 . .
C C77 0.1352(4) 0.1575(4) 0.3010(3) 0.0357(19) Uani d . . . 1.000000 . .
H H77A 0.133681 0.130227 0.261159 0.054000 Uiso calc U . R 1.000000 . .
H H77B 0.109801 0.130778 0.333842 0.054000 Uiso calc U . R 1.000000 . .
H H77C 0.185470 0.164826 0.314869 0.054000 Uiso calc U . R 1.000000 . .
C C122 0.2934(4) 0.7890(3) 0.1912(3) 0.0292(19) Uani d . . . 1.000000 . .
H H12A 0.285182 0.833921 0.214003 0.044000 Uiso calc U . R 1.000000 . .
H H12B 0.293691 0.798382 0.145269 0.044000 Uiso calc U . R 1.000000 . .
H H12C 0.339858 0.768593 0.204912 0.044000 Uiso calc U . R 1.000000 . .
B B5 0.2337(4) 0.5685(4) 0.2099(3) 0.0148(18) Uani d . . . 1.000000 . .
C C18 0.7087(4) 1.0624(4) 0.1413(3) 0.0320(19) Uani d . . . 1.000000 . .
H H18 0.760597 1.049350 0.148260 0.038000 Uiso calc U . R 1.000000 . .
B B2 0.6902(4) 0.8885(4) 0.2750(3) 0.0176(18) Uani d . . . 1.000000 . .
C C98 0.4707(4) 0.2236(3) 0.0964(3) 0.0288(18) Uani d . . . 1.000000 . .
H H98A 0.515777 0.196553 0.093888 0.043000 Uiso calc U . R 1.000000 . .
H H98B 0.439776 0.212736 0.059208 0.043000 Uiso calc U . R 1.000000 . .
H H98C 0.445826 0.210215 0.135289 0.043000 Uiso calc U . R 1.000000 . .
C C10 0.8924(3) 0.9773(4) 0.1097(3) 0.039(2) Uani d . . . 1.000000 . .
H H10Q 0.845436 0.953252 0.109702 0.058000 Uiso calc U . R 1.000000 . .
H H10R 0.917153 0.965742 0.070379 0.058000 Uiso calc U . R 1.000000 . .
H H10S 0.885307 1.029280 0.112444 0.058000 Uiso calc U . R 1.000000 . .
C C121 0.1593(4) 0.7724(4) 0.2055(3) 0.034(2) Uani d . . . 1.000000 . .
H H12D 0.122089 0.736517 0.213641 0.052000 Uiso calc U . R 1.000000 . .
H H12E 0.149705 0.794807 0.163957 0.052000 Uiso calc U . R 1.000000 . .
H H12F 0.158755 0.809129 0.238826 0.052000 Uiso calc U . R 1.000000 . .
C C120 0.2333(4) 0.7361(4) 0.2056(3) 0.0253(18) Uani d . . . 1.000000 . .
H H120 0.232015 0.700083 0.170344 0.030000 Uiso calc U . R 1.000000 . .
C C85 0.2304(4) 0.2584(4) 0.4291(3) 0.043(2) Uani d . . . 1.000000 . .
H H85A 0.187088 0.246554 0.403612 0.065000 Uiso calc U . R 1.000000 . .
H H85B 0.216988 0.287275 0.465873 0.065000 Uiso calc U . R 1.000000 . .
H H85C 0.253740 0.214056 0.443841 0.065000 Uiso calc U . R 1.000000 . .
C C97 0.5212(4) 0.3261(4) 0.0354(3) 0.0339(19) Uani d . . . 1.000000 . .
H H97A 0.536565 0.376284 0.037844 0.051000 Uiso calc U . R 1.000000 . .
H H97B 0.485602 0.320373 0.000536 0.051000 Uiso calc U . R 1.000000 . .
H H97C 0.562988 0.295545 0.027633 0.051000 Uiso calc U . R 1.000000 . .
C C86 0.3456(3) 0.3269(4) 0.4307(3) 0.0283(17) Uani d . . . 1.000000 . .
H H86A 0.367691 0.285849 0.452687 0.042000 Uiso calc U . R 1.000000 . .
H H86B 0.327683 0.360955 0.462078 0.042000 Uiso calc U . R 1.000000 . .
H H86C 0.381626 0.350542 0.404512 0.042000 Uiso calc U . R 1.000000 . .
C C16 0.6218(4) 1.1267(4) 0.2127(4) 0.037(2) Uani d . . . 1.000000 . .
H H16 0.598199 1.146825 0.176309 0.045000 Uiso calc U . R 1.000000 . .
C C5 0.8873(4) 0.9093(4) 0.3957(3) 0.035(2) Uani d . . . 1.000000 . .
H H5A 0.846384 0.942075 0.399812 0.053000 Uiso calc U . R 1.000000 . .
H H5B 0.915613 0.908587 0.435662 0.053000 Uiso calc U . R 1.000000 . .
H H5C 0.869331 0.860914 0.386303 0.053000 Uiso calc U . R 1.000000 . .
C C9 1.0290(4) 1.0067(4) 0.1851(3) 0.042(2) Uani d . . . 1.000000 . .
H H9A 1.013474 1.055669 0.194412 0.064000 Uiso calc U . R 1.000000 . .
H H9B 1.053946 1.005989 0.144500 0.064000 Uiso calc U . R 1.000000 . .
H H9C 1.061708 0.989757 0.219146 0.064000 Uiso calc U . R 1.000000 . .
B B4 0.8463(4) 1.0192(4) 0.2514(4) 0.025(2) Uani d . . . 1.000000 . .
B B6 0.2841(4) 0.4123(4) 0.2276(4) 0.0184(18) Uani d . . . 1.000000 . .
C C75 0.0132(4) 0.2449(4) 0.1635(4) 0.043(2) Uani d . . . 1.000000 . .
H H75A 0.056450 0.215652 0.158191 0.064000 Uiso calc U . R 1.000000 . .
H H75B -0.018318 0.240393 0.125589 0.064000 Uiso calc U . R 1.000000 . .
H H75C -0.012586 0.228411 0.200966 0.064000 Uiso calc U . R 1.000000 . .
B B8 0.1311(4) 0.2890(4) 0.2731(4) 0.0226(19) Uani d . . . 1.000000 . .
C C14 0.6334(4) 1.1195(4) 0.3252(4) 0.036(2) Uani d . . . 1.000000 . .
H H14 0.618118 1.134981 0.365845 0.044000 Uiso calc U . R 1.000000 . .
C C65 1.0750(3) 0.6774(4) 0.3944(3) 0.039(2) Uani d . . . 1.000000 . .
H H65A 1.073984 0.638423 0.363159 0.059000 Uiso calc U . R 1.000000 . .
H H65B 1.116797 0.671500 0.423321 0.059000 Uiso calc U . R 1.000000 . .
H H65C 1.078418 0.723474 0.372269 0.059000 Uiso calc U . R 1.000000 . .
C C52 0.7694(4) 0.8002(4) 0.0806(3) 0.046(2) Uani d . . . 1.000000 . .
H H52A 0.817362 0.785065 0.095836 0.069000 Uiso calc U . R 1.000000 . .
H H52B 0.768849 0.852360 0.074913 0.069000 Uiso calc U . R 1.000000 . .
H H52C 0.757895 0.776855 0.039865 0.069000 Uiso calc U . R 1.000000 . .
C C76 0.1022(4) 0.3661(4) 0.1101(3) 0.037(2) Uani d . . . 1.000000 . .
H H76A 0.107121 0.418402 0.108638 0.056000 Uiso calc U . R 1.000000 . .
H H76B 0.082793 0.348786 0.069153 0.056000 Uiso calc U . R 1.000000 . .
H H76C 0.149548 0.344434 0.118676 0.056000 Uiso calc U . R 1.000000 . .
C C71 0.0650(4) 0.3644(4) 0.3995(3) 0.047(2) Uani d . . . 1.000000 . .
H H71A 0.076182 0.313663 0.406808 0.071000 Uiso calc U . R 1.000000 . .
H H71B 0.033076 0.381542 0.432709 0.071000 Uiso calc U . R 1.000000 . .
H H71C 0.109724 0.392311 0.400724 0.071000 Uiso calc U . R 1.000000 . .
C C64 1.0126(4) 0.7329(5) 0.4841(4) 0.052(3) Uani d . . . 1.000000 . .
H H64A 1.011238 0.780456 0.464375 0.078000 Uiso calc U . R 1.000000 . .
H H64B 1.058311 0.726794 0.507847 0.078000 Uiso calc U . R 1.000000 . .
H H64C 0.972435 0.728082 0.513190 0.078000 Uiso calc U . R 1.000000 . .
C C72 -0.0117(4) 0.4695(4) 0.3154(4) 0.048(2) Uani d . . . 1.000000 . .
H H72A 0.029402 0.501789 0.322564 0.072000 Uiso calc U . R 1.000000 . .
H H72B -0.047756 0.478192 0.347778 0.072000 Uiso calc U . R 1.000000 . .
H H72C -0.033122 0.478415 0.273023 0.072000 Uiso calc U . R 1.000000 . .
B B3 0.6098(4) 0.9251(4) 0.2862(4) 0.0179(18) Uani d . . . 1.000000 . .
C C101 0.5442(4) 0.3114(4) 0.3889(3) 0.0371(19) Uani d . . . 1.000000 . .
H H10L 0.542507 0.260447 0.377617 0.056000 Uiso calc U . R 1.000000 . .
H H10M 0.517288 0.319259 0.427853 0.056000 Uiso calc U . R 1.000000 . .
H H10N 0.594432 0.326134 0.395960 0.056000 Uiso calc U . R 1.000000 . .
C C107 0.4969(4) 0.6480(4) 0.1238(4) 0.033(2) Uani d . . . 1.000000 . .
H H10O 0.542143 0.658962 0.101648 0.039000 Uiso calc U . R 1.000000 . .
H H10P 0.488820 0.686343 0.155379 0.039000 Uiso calc U . R 1.000000 . .
C C03W 0.2019(5) -0.1519(6) 0.5446(5) 0.068(3) Uani d . . . 1.000000 . .
H H03W 0.199964 -0.199284 0.561092 0.081000 Uiso calc U . R 1.000000 . .
C C03X 0.2123(4) -0.0131(6) 0.4956(4) 0.054(2) Uani d . . . 1.000000 . .
C C15 0.6004(4) 1.1453(4) 0.2726(4) 0.040(2) Uani d . . . 1.000000 . .
H H15 0.561067 1.177371 0.276866 0.048000 Uiso calc U . R 1.000000 . .
C C8 0.9779(4) 0.8528(4) 0.1621(4) 0.046(2) Uani d . . . 1.000000 . .
H H8A 1.011183 0.836382 0.195926 0.068000 Uiso calc U . R 1.000000 . .
H H8B 1.002253 0.851842 0.121227 0.068000 Uiso calc U . R 1.000000 . .
H H8C 0.935780 0.821027 0.159908 0.068000 Uiso calc U . R 1.000000 . .
C C23 0.7823(4) 1.0974(5) 0.4061(3) 0.051(2) Uani d . . . 1.000000 . .
H H23A 0.821417 1.102913 0.375920 0.077000 Uiso calc U . R 1.000000 . .
H H23B 0.802205 1.081190 0.447218 0.077000 Uiso calc U . R 1.000000 . .
H H23C 0.758054 1.143619 0.411512 0.077000 Uiso calc U . R 1.000000 . .
C C31 0.4659(4) 0.8789(4) 0.1410(3) 0.046(2) Uani d . . . 1.000000 . .
H H31A 0.476001 0.842393 0.173545 0.070000 Uiso calc U . R 1.000000 . .
H H31B 0.497592 0.871490 0.104936 0.070000 Uiso calc U . R 1.000000 . .
H H31C 0.415496 0.875078 0.126366 0.070000 Uiso calc U . R 1.000000 . .
C C88 0.2264(4) 0.1389(4) 0.1340(3) 0.042(2) Uani d . . . 1.000000 . .
H H88A 0.271390 0.119304 0.117828 0.063000 Uiso calc U . R 1.000000 . .
H H88B 0.190406 0.141865 0.099133 0.063000 Uiso calc U . R 1.000000 . .
H H88C 0.208428 0.107580 0.167502 0.063000 Uiso calc U . R 1.000000 . .
C C35 0.4866(4) 1.0492(4) 0.4263(3) 0.036(2) Uani d . . . 1.000000 . .
H H35A 0.516620 1.068414 0.392524 0.053000 Uiso calc U . R 1.000000 . .
H H35B 0.513150 1.051904 0.467134 0.053000 Uiso calc U . R 1.000000 . .
H H35C 0.442224 1.077436 0.428655 0.053000 Uiso calc U . R 1.000000 . .
B B7 0.3653(4) 0.3742(4) 0.2229(3) 0.0156(17) Uani d . . . 1.000000 . .
C C32 0.4609(4) 1.0119(4) 0.1217(3) 0.041(2) Uani d . . . 1.000000 . .
H H32A 0.409379 1.009469 0.110485 0.062000 Uiso calc U . R 1.000000 . .
H H32B 0.489104 1.004814 0.083384 0.062000 Uiso calc U . R 1.000000 . .
H H32C 0.472122 1.058917 0.140191 0.062000 Uiso calc U . R 1.000000 . .
C C73 -0.0589(4) 0.3122(5) 0.3204(4) 0.054(3) Uani d . . . 1.000000 . .
H H73A -0.087812 0.318861 0.281191 0.081000 Uiso calc U . R 1.000000 . .
H H73B -0.088665 0.322258 0.357281 0.081000 Uiso calc U . R 1.000000 . .
H H73C -0.041452 0.262716 0.322682 0.081000 Uiso calc U . R 1.000000 . .
C C22 0.6771(4) 1.0185(4) 0.4320(3) 0.042(2) Uani d . . . 1.000000 . .
H H22A 0.652501 1.060452 0.449223 0.063000 Uiso calc U . R 1.000000 . .
H H22B 0.704646 0.994510 0.466231 0.063000 Uiso calc U . R 1.000000 . .
H H22C 0.641249 0.985156 0.413887 0.063000 Uiso calc U . R 1.000000 . .
C C049 0.2308(6) -0.0962(6) 0.5776(5) 0.077(3) Uani d . . . 1.000000 . .
H H049 0.248228 -0.104978 0.619747 0.092000 Uiso calc U . R 1.000000 . .
C C66 0.9995(4) 0.6023(5) 0.4639(3) 0.049(2) Uani d . . . 1.000000 . .
H H66A 0.957375 0.601965 0.491134 0.073000 Uiso calc U . R 1.000000 . .
H H66B 1.043024 0.592379 0.489689 0.073000 Uiso calc U . R 1.000000 . .
H H66C 0.993689 0.565402 0.430922 0.073000 Uiso calc U . R 1.000000 . .
C C20 0.6719(4) 0.9983(4) 0.1114(3) 0.042(2) Uani d . . . 1.000000 . .
H H20A 0.679843 0.956208 0.138601 0.063000 Uiso calc U . R 1.000000 . .
H H20B 0.691742 0.989361 0.069395 0.063000 Uiso calc U . R 1.000000 . .
H H20C 0.620021 1.007674 0.106942 0.063000 Uiso calc U . R 1.000000 . .
C C6 1.0204(4) 0.8738(4) 0.3239(4) 0.047(2) Uani d . . . 1.000000 . .
H H6A 1.001382 0.828131 0.307871 0.071000 Uiso calc U . R 1.000000 . .
H H6B 1.042908 0.866557 0.366145 0.071000 Uiso calc U . R 1.000000 . .
H H6C 1.056458 0.892145 0.294723 0.071000 Uiso calc U . R 1.000000 . .
C C7 0.9851(4) 1.0280(4) 0.3548(4) 0.046(2) Uani d . . . 1.000000 . .
H H7A 1.016787 1.045503 0.321515 0.069000 Uiso calc U . R 1.000000 . .
H H7B 1.013123 1.021780 0.394565 0.069000 Uiso calc U . R 1.000000 . .
H H7C 0.946470 1.062835 0.361370 0.069000 Uiso calc U . R 1.000000 . .
C C04E 0.1815(5) -0.0657(6) 0.4595(4) 0.062(3) Uani d . . . 1.000000 . .
H H04E 0.164579 -0.055627 0.417393 0.075000 Uiso calc U . R 1.000000 . .
C C04F 0.1751(5) -0.1335(6) 0.4839(5) 0.070(3) Uani d . . . 1.000000 . .
H H04F 0.151521 -0.169242 0.458824 0.084000 Uiso calc U . R 1.000000 . .
C C04G 0.2367(5) -0.0294(6) 0.5548(4) 0.067(3) Uani d . . . 1.000000 . .
H H04G 0.258201 0.006904 0.580655 0.080000 Uiso calc U . R 1.000000 . .
C C19 0.7066(4) 1.1275(4) 0.0953(3) 0.051(2) Uani d . . . 1.000000 . .
H H19A 0.656362 1.141705 0.086893 0.076000 Uiso calc U . R 1.000000 . .
H H19B 0.728886 1.114290 0.055144 0.076000 Uiso calc U . R 1.000000 . .
H H19C 0.733038 1.167701 0.114719 0.076000 Uiso calc U . R 1.000000 . .
C C53 0.6375(4) 0.7974(4) 0.1084(4) 0.057(3) Uani d . . . 1.000000 . .
H H53A 0.623786 0.769066 0.070780 0.086000 Uiso calc U . R 1.000000 . .
H H53B 0.634328 0.848543 0.098086 0.086000 Uiso calc U . R 1.000000 . .
H H53C 0.604795 0.786436 0.143058 0.086000 Uiso calc U . R 1.000000 . .
C C04J -0.1877(4) 0.3291(3) -0.0115(3) 0.079(3) Uani d U . G 1.000000 . .
C C04K -0.1513(3) 0.3823(4) -0.0441(3) 0.075(3) Uani d U . G 1.000000 . .
H H04K -0.101149 0.377560 -0.051169 0.091000 Uiso calc U . R 1.000000 . .
C C04O -0.1883(4) 0.4425(4) -0.0662(3) 0.098(4) Uani d U . G 1.000000 . .
H H04O -0.163394 0.478850 -0.088449 0.117000 Uiso calc U . R 1.000000 . .
C C04L -0.2616(4) 0.4494(3) -0.0558(3) 0.070(3) Uani d U . G 1.000000 . .
H H04L -0.286898 0.490534 -0.070946 0.084000 Uiso calc U . R 1.000000 . .
C C04N -0.2980(3) 0.3962(4) -0.0233(3) 0.078(3) Uani d U . G 1.000000 . .
H H04N -0.348158 0.400929 -0.016164 0.094000 Uiso calc U . R 1.000000 . .
C C048 -0.2610(4) 0.3360(3) -0.0011(3) 0.062(3) Uani d U . G 1.000000 . .
H H048 -0.285914 0.299639 0.021115 0.075000 Uiso calc U . R 1.000000 . .
C C04M 0.2217(6) 0.0604(5) 0.4710(5) 0.085(4) Uani d . . . 1.000000 . .
H H04A 0.270442 0.065680 0.454747 0.128000 Uiso calc U . R 1.000000 . .
H H04B 0.214464 0.094931 0.505359 0.128000 Uiso calc U . R 1.000000 . .
H H04C 0.186291 0.069250 0.436470 0.128000 Uiso calc U . R 1.000000 . .
C C131 -0.0493(8) 0.5475(9) 0.0090(7) 0.054(4) Uani d U P D 0.592(12) A 1
H H13A -0.007682 0.542703 -0.018565 0.081000 Uiso calc U P R 0.592(12) A 1
H H13B -0.092825 0.556053 -0.017241 0.081000 Uiso calc U P R 0.592(12) A 1
H H13C -0.055113 0.503336 0.033579 0.081000 Uiso calc U P R 0.592(12) A 1
C C130 -0.1031(6) 0.6159(10) 0.0963(6) 0.047(4) Uani d U P D 0.592(12) A 1
H H13D -0.104199 0.574778 0.125292 0.070000 Uiso calc U P R 0.592(12) A 1
H H13E -0.147033 0.616241 0.069460 0.070000 Uiso calc U P R 0.592(12) A 1
H H13F -0.100253 0.660320 0.121092 0.070000 Uiso calc U P R 0.592(12) A 1
C C04R -0.1510(7) 0.2645(6) 0.0123(6) 0.132(5) Uani d U . . 1.000000 . .
H H04D -0.102286 0.262439 -0.004690 0.199000 Uiso calc U . R 1.000000 . .
H H04H -0.178161 0.222005 -0.001365 0.199000 Uiso calc U . R 1.000000 . .
H H04I -0.147873 0.266046 0.058924 0.199000 Uiso calc U . R 1.000000 . .
C C132 -0.0314(7) 0.6813(8) 0.0182(7) 0.048(4) Uani d U P D 0.592(12) A 1
H H13G -0.023377 0.720360 0.048740 0.072000 Uiso calc U P R 0.592(12) A 1
H H13H -0.076156 0.689972 -0.006260 0.072000 Uiso calc U P R 0.592(12) A 1
H H13I 0.009097 0.678974 -0.010806 0.072000 Uiso calc U P R 0.592(12) A 1
C C1A -0.0362(10) 0.6104(11) 0.0526(9) 0.030(4) Uani d U P D 0.408(12) A 2
C C1B -0.0565(11) 0.6899(10) 0.0552(12) 0.052(5) Uani d U P D 0.408(12) A 2
H H1BA -0.065325 0.703584 0.099405 0.078000 Uiso calc U P R 0.408(12) A 2
H H1BB -0.100255 0.698182 0.029175 0.078000 Uiso calc U P R 0.408(12) A 2
H H1BC -0.017005 0.718861 0.038813 0.078000 Uiso calc U P R 0.408(12) A 2
C C1C -0.0267(10) 0.5932(13) -0.0179(7) 0.043(5) Uani d U P D 0.408(12) A 2
H H1CA 0.012237 0.622640 -0.034706 0.064000 Uiso calc U P R 0.408(12) A 2
H H1CB -0.071663 0.603519 -0.041589 0.064000 Uiso calc U P R 0.408(12) A 2
H H1CC -0.014587 0.542370 -0.022673 0.064000 Uiso calc U P R 0.408(12) A 2
C C1D -0.0987(8) 0.5653(14) 0.0759(10) 0.052(5) Uani d U P D 0.408(12) A 2
H H1DA -0.085598 0.514485 0.074542 0.077000 Uiso calc U P R 0.408(12) A 2
H H1DB -0.141318 0.573629 0.048397 0.077000 Uiso calc U P R 0.408(12) A 2
H H1DC -0.109445 0.578900 0.119706 0.077000 Uiso calc U P R 0.408(12) A 2


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C27 . 1.917(6) ?
Br2 C93 . 1.904(5) ?
Si03 C76 . 1.863(7) ?
Si03 C75 . 1.873(7) ?
Si03 C74 . 1.884(7) ?
Si03 C70 . 1.896(6) ?
Si04 C10 . 1.864(7) ?
Si04 C8 . 1.871(8) ?
Si04 C4 . 1.872(6) ?
Si04 C9 . 1.879(7) ?
Si05 C5 . 1.862(7) ?
Si05 C7 . 1.871(7) ?
Si05 C6 . 1.873(7) ?
Si05 C4 . 1.882(7) ?
Si06 C71 . 1.852(8) ?
Si06 C72 . 1.860(8) ?
Si06 C73 . 1.869(7) ?
Si06 C70 . 1.877(6) ?
O2 B8 . 1.370(8) ?
O2 C77 . 1.427(8) ?
O1 B4 . 1.345(9) ?
O1 C11 . 1.430(7) ?
N9 C112 . 1.341(7) ?
N9 C114 . 1.404(8) ?
N9 C117 . 1.474(8) ?
N6 C67 . 1.297(8) ?
N6 C102 . 1.473(7) ?
N6 B5 . 1.534(8) ?
N4 C46 . 1.373(8) ?
N4 C48 . 1.400(8) ?
N4 C54 . 1.473(7) ?
N5 C46 . 1.354(7) ?
N5 C47 . 1.386(8) ?
N5 C51 . 1.489(8) ?
N2 B3 . 1.264(9) ?
N2 C24 . 1.374(7) ?
N3 C2 . 1.416(8) ?
N3 C12 . 1.429(8) ?
N3 B4 . 1.451(9) ?
N8 C68 . 1.420(8) ?
N8 C78 . 1.431(8) ?
N8 B8 . 1.447(9) ?
N7 B7 . 1.259(8) ?
N7 C90 . 1.374(7) ?
N1 C1 . 1.308(8) ?
N1 C36 . 1.470(7) ?
N1 B1 . 1.533(8) ?
N10 C112 . 1.361(8) ?
N10 C113 . 1.396(8) ?
N10 C120 . 1.487(8) ?
C90 C95 . 1.411(8) ?
C90 C91 . 1.414(8) ?
C112 B5 . 1.632(10) ?
C60 C59 . 1.384(9) ?
C60 C61 . 1.413(9) ?
C60 C63 . 1.529(9) ?
C94 C93 . 1.378(8) ?
C94 C95 . 1.386(8) ?
C94 H94 . 0.950000 ?
C93 C92 . 1.381(8) ?
C54 C55 . 1.521(8) ?
C54 C56 . 1.539(8) ?
C54 H54 . 1.000000 ?
C78 C79 . 1.390(8) ?
C78 C83 . 1.408(9) ?
C37 C40 . 1.527(8) ?
C37 C36 . 1.529(9) ?
C37 H37A . 0.990000 ?
C37 H37B . 0.990000 ?
C28 C27 . 1.367(8) ?
C28 C29 . 1.374(8) ?
C28 H28 . 0.950000 ?
C92 C91 . 1.385(8) ?
C92 H92 . 0.950000 ?
C61 C62 . 1.390(8) ?
C61 H61 . 0.950000 ?
C29 C24 . 1.412(8) ?
C29 C30 . 1.517(8) ?
C102 C103 . 1.515(8) ?
C102 C105 . 1.522(8) ?
C102 C104 . 1.528(8) ?
C57 C58 . 1.385(8) ?
C57 C62 . 1.399(8) ?
C57 B1 . 1.585(10) ?
C58 C59 . 1.379(8) ?
C58 H58 . 0.950000 ?
C24 C25 . 1.430(8) ?
C46 B1 . 1.613(10) ?
C68 B6 . 1.467(9) ?
C68 C69 . 1.527(8) ?
C47 C48 . 1.343(9) ?
C47 C49 . 1.494(8) ?
C83 C82 . 1.387(8) ?
C83 C87 . 1.519(9) ?
C114 C113 . 1.342(8) ?
C114 C116 . 1.493(8) ?
C95 C96 . 1.519(8) ?
C48 C50 . 1.492(9) ?
C2 B2 . 1.480(9) ?
C2 C3 . 1.542(8) ?
C3 C4 . 1.579(8) ?
C3 H3A . 0.990000 ?
C3 H3B . 0.990000 ?
C70 B8 . 1.534(10) ?
C70 C69 . 1.580(8) ?
C40 C41 . 1.513(9) ?
C40 C45 . 1.544(8) ?
C40 H40 . 1.000000 ?
C67 B6 . 1.544(10) ?
C67 B5 . 1.619(10) ?
C27 C26 . 1.368(8) ?
C113 C115 . 1.488(9) ?
C1 B2 . 1.536(10) ?
C1 B1 . 1.623(10) ?
C38 C36 . 1.518(8) ?
C38 C44 . 1.534(8) ?
C38 H38A . 0.990000 ?
C38 H38B . 0.990000 ?
C42 C39 . 1.528(8) ?
C42 C41 . 1.535(9) ?
C42 C43 . 1.540(9) ?
C42 H42 . 1.000000 ?
C33 C25 . 1.516(8) ?
C33 C34 . 1.526(8) ?
C33 C35 . 1.540(9) ?
C33 H33 . 1.000000 ?
C26 C25 . 1.386(8) ?
C26 H26 . 0.950000 ?
C91 C99 . 1.523(8) ?
C12 C17 . 1.391(9) ?
C12 C13 . 1.414(9) ?
C87 C88 . 1.529(9) ?
C87 C89 . 1.530(8) ?
C87 H87 . 1.000000 ?
C111 C110 . 1.524(9) ?
C111 C106 . 1.532(9) ?
C111 H11A . 0.990000 ?
C111 H11B . 0.990000 ?
C62 H62 . 0.950000 ?
C43 C44 . 1.522(8) ?
C43 H43A . 0.990000 ?
C43 H43B . 0.990000 ?
C51 C53 . 1.510(9) ?
C51 C52 . 1.518(9) ?
C51 H51 . 1.000000 ?
C123 C124 . 1.394(8) ?
C123 C128 . 1.413(8) ?
C123 B5 . 1.583(9) ?
C45 C44 . 1.523(9) ?
C45 H45A . 0.990000 ?
C45 H45B . 0.990000 ?
C59 H59 . 0.950000 ?
C117 C119 . 1.514(8) ?
C117 C118 . 1.525(8) ?
C117 H117 . 1.000000 ?
C36 C39 . 1.526(8) ?
C50 H50A . 0.980000 ?
C50 H50B . 0.980000 ?
C50 H50C . 0.980000 ?
C44 H44 . 1.000000 ?
C39 H39A . 0.990000 ?
C39 H39B . 0.990000 ?
C100 C99 . 1.516(9) ?
C100 H10A . 0.980000 ?
C100 H10B . 0.980000 ?
C100 H10C . 0.980000 ?
C124 C125 . 1.376(8) ?
C124 H124 . 0.950000 ?
C129 C131 . 1.519(15) ?
C129 C126 . 1.525(14) ?
C129 C130 . 1.530(14) ?
C129 C132 . 1.533(15) ?
C89 H89A . 0.980000 ?
C89 H89B . 0.980000 ?
C89 H89C . 0.980000 ?
C104 C110 . 1.537(8) ?
C104 H10D . 0.990000 ?
C104 H10E . 0.990000 ?
C79 C80 . 1.396(9) ?
C79 C84 . 1.522(9) ?
C30 C32 . 1.509(9) ?
C30 C31 . 1.544(10) ?
C30 H30 . 1.000000 ?
C21 C13 . 1.510(9) ?
C21 C22 . 1.522(9) ?
C21 C23 . 1.532(10) ?
C21 H21 . 1.000000 ?
C80 C81 . 1.388(9) ?
C80 H80 . 0.950000 ?
C99 C101 . 1.528(9) ?
C99 H99 . 1.000000 ?
C17 C16 . 1.410(9) ?
C17 C18 . 1.493(9) ?
C13 C14 . 1.394(9) ?
C69 H69A . 0.990000 ?
C69 H69B . 0.990000 ?
C55 H55A . 0.980000 ?
C55 H55B . 0.980000 ?
C55 H55C . 0.980000 ?
C118 H11C . 0.980000 ?
C118 H11D . 0.980000 ?
C118 H11E . 0.980000 ?
C110 C109 . 1.523(9) ?
C110 H110 . 1.000000 ?
C103 C108 . 1.550(8) ?
C103 H10F . 0.990000 ?
C103 H10G . 0.990000 ?
C34 H34A . 0.980000 ?
C34 H34B . 0.980000 ?
C34 H34C . 0.980000 ?
C106 C107 . 1.510(10) ?
C106 C105 . 1.537(8) ?
C106 H106 . 1.000000 ?
C125 C126 . 1.394(8) ?
C125 H125 . 0.950000 ?
C84 C86 . 1.528(8) ?
C84 C85 . 1.539(8) ?
C84 H84 . 1.000000 ?
C41 H41A . 0.990000 ?
C41 H41B . 0.990000 ?
C81 C82 . 1.375(9) ?
C81 H81 . 0.950000 ?
C109 C108 . 1.514(9) ?
C109 H10H . 0.990000 ?
C109 H10I . 0.990000 ?
C56 H56A . 0.980000 ?
C56 H56B . 0.980000 ?
C56 H56C . 0.980000 ?
C96 C97 . 1.521(8) ?
C96 C98 . 1.541(9) ?
C96 H96 . 1.000000 ?
C63 C65 . 1.522(9) ?
C63 C64 . 1.524(9) ?
C63 C66 . 1.526(10) ?
C74 H74A . 0.980000 ?
C74 H74B . 0.980000 ?
C74 H74C . 0.980000 ?
C128 C127 . 1.386(9) ?
C128 H128 . 0.950000 ?
C115 H11F . 0.980000 ?
C115 H11G . 0.980000 ?
C115 H11H . 0.980000 ?
C119 H11I . 0.980000 ?
C119 H11J . 0.980000 ?
C119 H11K . 0.980000 ?
C127 C126 . 1.385(8) ?
C127 H127 . 0.950000 ?
C108 C107 . 1.511(9) ?
C108 H108 . 1.000000 ?
C126 C1A . 1.528(18) ?
C116 H11L . 0.980000 ?
C116 H11M . 0.980000 ?
C116 H11N . 0.980000 ?
C49 H49A . 0.980000 ?
C49 H49B . 0.980000 ?
C49 H49C . 0.980000 ?
C82 H82 . 0.950000 ?
C105 H10J . 0.990000 ?
C105 H10K . 0.990000 ?
C4 B4 . 1.575(10) ?
C11 H11O . 0.980000 ?
C11 H11P . 0.980000 ?
C11 H11Q . 0.980000 ?
C77 H77A . 0.980000 ?
C77 H77B . 0.980000 ?
C77 H77C . 0.980000 ?
C122 C120 . 1.524(9) ?
C122 H12A . 0.980000 ?
C122 H12B . 0.980000 ?
C122 H12C . 0.980000 ?
C18 C20 . 1.507(10) ?
C18 C19 . 1.553(9) ?
C18 H18 . 1.000000 ?
B2 B3 . 1.664(11) ?
C98 H98A . 0.980000 ?
C98 H98B . 0.980000 ?
C98 H98C . 0.980000 ?
C10 H10Q . 0.980000 ?
C10 H10R . 0.980000 ?
C10 H10S . 0.980000 ?
C121 C120 . 1.530(9) ?
C121 H12D . 0.980000 ?
C121 H12E . 0.980000 ?
C121 H12F . 0.980000 ?
C120 H120 . 1.000000 ?
C85 H85A . 0.980000 ?
C85 H85B . 0.980000 ?
C85 H85C . 0.980000 ?
C97 H97A . 0.980000 ?
C97 H97B . 0.980000 ?
C97 H97C . 0.980000 ?
C86 H86A . 0.980000 ?
C86 H86B . 0.980000 ?
C86 H86C . 0.980000 ?
C16 C15 . 1.374(10) ?
C16 H16 . 0.950000 ?
C5 H5A . 0.980000 ?
C5 H5B . 0.980000 ?
C5 H5C . 0.980000 ?
C9 H9A . 0.980000 ?
C9 H9B . 0.980000 ?
C9 H9C . 0.980000 ?
B6 B7 . 1.671(10) ?
C75 H75A . 0.980000 ?
C75 H75B . 0.980000 ?
C75 H75C . 0.980000 ?
C14 C15 . 1.339(10) ?
C14 H14 . 0.950000 ?
C65 H65A . 0.980000 ?
C65 H65B . 0.980000 ?
C65 H65C . 0.980000 ?
C52 H52A . 0.980000 ?
C52 H52B . 0.980000 ?
C52 H52C . 0.980000 ?
C76 H76A . 0.980000 ?
C76 H76B . 0.980000 ?
C76 H76C . 0.980000 ?
C71 H71A . 0.980000 ?
C71 H71B . 0.980000 ?
C71 H71C . 0.980000 ?
C64 H64A . 0.980000 ?
C64 H64B . 0.980000 ?
C64 H64C . 0.980000 ?
C72 H72A . 0.980000 ?
C72 H72B . 0.980000 ?
C72 H72C . 0.980000 ?
C101 H10L . 0.980000 ?
C101 H10M . 0.980000 ?
C101 H10N . 0.980000 ?
C107 H10O . 0.990000 ?
C107 H10P . 0.990000 ?
C03W C049 . 1.355(12) ?
C03W C04F . 1.399(12) ?
C03W H03W . 0.950000 ?
C03X C04G . 1.348(11) ?
C03X C04E . 1.358(12) ?
C03X C04M . 1.478(12) ?
C15 H15 . 0.950000 ?
C8 H8A . 0.980000 ?
C8 H8B . 0.980000 ?
C8 H8C . 0.980000 ?
C23 H23A . 0.980000 ?
C23 H23B . 0.980000 ?
C23 H23C . 0.980000 ?
C31 H31A . 0.980000 ?
C31 H31B . 0.980000 ?
C31 H31C . 0.980000 ?
C88 H88A . 0.980000 ?
C88 H88B . 0.980000 ?
C88 H88C . 0.980000 ?
C35 H35A . 0.980000 ?
C35 H35B . 0.980000 ?
C35 H35C . 0.980000 ?
C32 H32A . 0.980000 ?
C32 H32B . 0.980000 ?
C32 H32C . 0.980000 ?
C73 H73A . 0.980000 ?
C73 H73B . 0.980000 ?
C73 H73C . 0.980000 ?
C22 H22A . 0.980000 ?
C22 H22B . 0.980000 ?
C22 H22C . 0.980000 ?
C049 C04G . 1.340(13) ?
C049 H049 . 0.950000 ?
C66 H66A . 0.980000 ?
C66 H66B . 0.980000 ?
C66 H66C . 0.980000 ?
C20 H20A . 0.980000 ?
C20 H20B . 0.980000 ?
C20 H20C . 0.980000 ?
C6 H6A . 0.980000 ?
C6 H6B . 0.980000 ?
C6 H6C . 0.980000 ?
C7 H7A . 0.980000 ?
C7 H7B . 0.980000 ?
C7 H7C . 0.980000 ?
C04E C04F . 1.372(12) ?
C04E H04E . 0.950000 ?
C04F H04F . 0.950000 ?
C04G H04G . 0.950000 ?
C19 H19A . 0.980000 ?
C19 H19B . 0.980000 ?
C19 H19C . 0.980000 ?
C53 H53A . 0.980000 ?
C53 H53B . 0.980000 ?
C53 H53C . 0.980000 ?
C04J C04K . 1.390000 ?
C04J C048 . 1.390000 ?
C04J C04R . 1.466(11) ?
C04K C04O . 1.390000 ?
C04K H04K . 0.950000 ?
C04O C04L . 1.390000 ?
C04O H04O . 0.950000 ?
C04L C04N . 1.390000 ?
C04L H04L . 0.950000 ?
C04N C048 . 1.390000 ?
C04N H04N . 0.950000 ?
C048 H048 . 0.950000 ?
C04M H04A . 0.980000 ?
C04M H04B . 0.980000 ?
C04M H04C . 0.980000 ?
C131 H13A . 0.980000 ?
C131 H13B . 0.980000 ?
C131 H13C . 0.980000 ?
C130 H13D . 0.980000 ?
C130 H13E . 0.980000 ?
C130 H13F . 0.980000 ?
C04R H04D . 0.980000 ?
C04R H04H . 0.980000 ?
C04R H04I . 0.980000 ?
C132 H13G . 0.980000 ?
C132 H13H . 0.980000 ?
C132 H13I . 0.980000 ?
C1A C1D . 1.524(18) ?
C1A C1C . 1.530(18) ?
C1A C1B . 1.533(18) ?
C1B H1BA . 0.980000 ?
C1B H1BB . 0.980000 ?
C1B H1BC . 0.980000 ?
C1C H1CA . 0.980000 ?
C1C H1CB . 0.980000 ?
C1C H1CC . 0.980000 ?
C1D H1DA . 0.980000 ?
C1D H1DB . 0.980000 ?
C1D H1DC . 0.980000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C76 Si03 C75 . . 108.5(3) ?
C76 Si03 C74 . . 104.4(4) ?
C75 Si03 C74 . . 108.3(4) ?
C76 Si03 C70 . . 110.8(3) ?
C75 Si03 C70 . . 110.2(3) ?
C74 Si03 C70 . . 114.4(3) ?
C10 Si04 C8 . . 107.2(4) ?
C10 Si04 C4 . . 109.5(3) ?
C8 Si04 C4 . . 110.5(3) ?
C10 Si04 C9 . . 106.8(3) ?
C8 Si04 C9 . . 109.3(3) ?
C4 Si04 C9 . . 113.3(3) ?
C5 Si05 C7 . . 107.2(4) ?
C5 Si05 C6 . . 106.9(4) ?
C7 Si05 C6 . . 107.7(4) ?
C5 Si05 C4 . . 111.6(3) ?
C7 Si05 C4 . . 111.5(3) ?
C6 Si05 C4 . . 111.7(3) ?
C71 Si06 C72 . . 106.7(4) ?
C71 Si06 C73 . . 105.8(4) ?
C72 Si06 C73 . . 110.6(4) ?
C71 Si06 C70 . . 110.0(3) ?
C72 Si06 C70 . . 110.9(3) ?
C73 Si06 C70 . . 112.5(3) ?
B8 O2 C77 . . 128.9(5) ?
B4 O1 C11 . . 128.6(5) ?
C112 N9 C114 . . 110.2(5) ?
C112 N9 C117 . . 122.1(5) ?
C114 N9 C117 . . 127.7(5) ?
C67 N6 C102 . . 137.5(5) ?
C67 N6 B5 . . 69.2(4) ?
C102 N6 B5 . . 153.2(5) ?
C46 N4 C48 . . 110.4(5) ?
C46 N4 C54 . . 122.2(5) ?
C48 N4 C54 . . 127.3(6) ?
C46 N5 C47 . . 111.3(6) ?
C46 N5 C51 . . 121.8(5) ?
C47 N5 C51 . . 126.9(6) ?
B3 N2 C24 . . 166.8(6) ?
C2 N3 C12 . . 119.5(5) ?
C2 N3 B4 . . 113.6(5) ?
C12 N3 B4 . . 126.6(5) ?
C68 N8 C78 . . 119.7(5) ?
C68 N8 B8 . . 111.9(5) ?
C78 N8 B8 . . 128.3(6) ?
B7 N7 C90 . . 170.9(6) ?
C1 N1 C36 . . 137.1(5) ?
C1 N1 B1 . . 69.1(4) ?
C36 N1 B1 . . 153.7(5) ?
C112 N10 C113 . . 110.2(5) ?
C112 N10 C120 . . 123.5(6) ?
C113 N10 C120 . . 126.3(5) ?
N7 C90 C95 . . 120.5(6) ?
N7 C90 C91 . . 120.6(5) ?
C95 C90 C91 . . 119.0(5) ?
N9 C112 N10 . . 105.8(6) ?
N9 C112 B5 . . 128.7(6) ?
N10 C112 B5 . . 125.3(6) ?
C59 C60 C61 . . 115.8(6) ?
C59 C60 C63 . . 124.4(6) ?
C61 C60 C63 . . 119.7(6) ?
C93 C94 C95 . . 120.2(6) ?
C93 C94 H94 . . 119.900000 ?
C95 C94 H94 . . 119.900000 ?
C94 C93 C92 . . 121.1(5) ?
C94 C93 Br2 . . 119.9(4) ?
C92 C93 Br2 . . 119.0(5) ?
N4 C54 C55 . . 112.1(5) ?
N4 C54 C56 . . 110.9(5) ?
C55 C54 C56 . . 111.2(5) ?
N4 C54 H54 . . 107.500000 ?
C55 C54 H54 . . 107.500000 ?
C56 C54 H54 . . 107.500000 ?
C79 C78 C83 . . 121.6(6) ?
C79 C78 N8 . . 119.2(6) ?
C83 C78 N8 . . 119.2(6) ?
C40 C37 C36 . . 109.7(5) ?
C40 C37 H37A . . 109.700000 ?
C36 C37 H37A . . 109.700000 ?
C40 C37 H37B . . 109.700000 ?
C36 C37 H37B . . 109.700000 ?
H37A C37 H37B . . 108.200000 ?
C27 C28 C29 . . 120.9(6) ?
C27 C28 H28 . . 119.600000 ?
C29 C28 H28 . . 119.600000 ?
C93 C92 C91 . . 120.0(6) ?
C93 C92 H92 . . 120.000000 ?
C91 C92 H92 . . 120.000000 ?
C62 C61 C60 . . 121.1(6) ?
C62 C61 H61 . . 119.400000 ?
C60 C61 H61 . . 119.400000 ?
C28 C29 C24 . . 119.6(6) ?
C28 C29 C30 . . 120.2(6) ?
C24 C29 C30 . . 120.1(5) ?
N6 C102 C103 . . 108.8(5) ?
N6 C102 C105 . . 108.3(5) ?
C103 C102 C105 . . 109.1(5) ?
N6 C102 C104 . . 111.0(5) ?
C103 C102 C104 . . 109.8(5) ?
C105 C102 C104 . . 109.8(5) ?
C58 C57 C62 . . 114.7(6) ?
C58 C57 B1 . . 123.2(6) ?
C62 C57 B1 . . 122.1(6) ?
C59 C58 C57 . . 123.6(6) ?
C59 C58 H58 . . 118.200000 ?
C57 C58 H58 . . 118.200000 ?
N2 C24 C29 . . 120.5(5) ?
N2 C24 C25 . . 120.8(6) ?
C29 C24 C25 . . 118.8(5) ?
N5 C46 N4 . . 104.4(5) ?
N5 C46 B1 . . 130.4(6) ?
N4 C46 B1 . . 125.2(6) ?
N8 C68 B6 . . 128.5(6) ?
N8 C68 C69 . . 105.8(5) ?
B6 C68 C69 . . 125.7(6) ?
C48 C47 N5 . . 107.3(6) ?
C48 C47 C49 . . 127.1(7) ?
N5 C47 C49 . . 125.6(6) ?
C82 C83 C78 . . 118.2(6) ?
C82 C83 C87 . . 120.9(6) ?
C78 C83 C87 . . 120.9(6) ?
C113 C114 N9 . . 107.1(6) ?
C113 C114 C116 . . 127.7(6) ?
N9 C114 C116 . . 125.2(6) ?
C94 C95 C90 . . 119.6(6) ?
C94 C95 C96 . . 119.8(5) ?
C90 C95 C96 . . 120.5(5) ?
C47 C48 N4 . . 106.6(6) ?
C47 C48 C50 . . 128.8(7) ?
N4 C48 C50 . . 124.6(6) ?
N3 C2 B2 . . 128.8(6) ?
N3 C2 C3 . . 105.7(5) ?
B2 C2 C3 . . 125.5(6) ?
C2 C3 C4 . . 108.8(5) ?
C2 C3 H3A . . 109.900000 ?
C4 C3 H3A . . 109.900000 ?
C2 C3 H3B . . 109.900000 ?
C4 C3 H3B . . 109.900000 ?
H3A C3 H3B . . 108.300000 ?
B8 C70 C69 . . 100.3(5) ?
B8 C70 Si06 . . 111.1(5) ?
C69 C70 Si06 . . 110.0(4) ?
B8 C70 Si03 . . 109.9(5) ?
C69 C70 Si03 . . 110.8(4) ?
Si06 C70 Si03 . . 113.9(3) ?
C41 C40 C37 . . 109.5(5) ?
C41 C40 C45 . . 109.9(5) ?
C37 C40 C45 . . 109.1(5) ?
C41 C40 H40 . . 109.500000 ?
C37 C40 H40 . . 109.500000 ?
C45 C40 H40 . . 109.500000 ?
N6 C67 B6 . . 143.9(6) ?
N6 C67 B5 . . 62.3(4) ?
B6 C67 B5 . . 153.8(6) ?
C28 C27 C26 . . 121.2(5) ?
C28 C27 Br1 . . 119.1(5) ?
C26 C27 Br1 . . 119.7(4) ?
C114 C113 N10 . . 106.7(6) ?
C114 C113 C115 . . 128.3(6) ?
N10 C113 C115 . . 125.1(6) ?
N1 C1 B2 . . 141.4(6) ?
N1 C1 B1 . . 62.0(4) ?
B2 C1 B1 . . 156.4(6) ?
C36 C38 C44 . . 108.6(5) ?
C36 C38 H38A . . 110.000000 ?
C44 C38 H38A . . 110.000000 ?
C36 C38 H38B . . 110.000000 ?
C44 C38 H38B . . 110.000000 ?
H38A C38 H38B . . 108.300000 ?
C39 C42 C41 . . 109.4(5) ?
C39 C42 C43 . . 108.6(5) ?
C41 C42 C43 . . 109.3(5) ?
C39 C42 H42 . . 109.800000 ?
C41 C42 H42 . . 109.800000 ?
C43 C42 H42 . . 109.800000 ?
C25 C33 C34 . . 114.1(5) ?
C25 C33 C35 . . 108.7(5) ?
C34 C33 C35 . . 109.4(5) ?
C25 C33 H33 . . 108.200000 ?
C34 C33 H33 . . 108.200000 ?
C35 C33 H33 . . 108.200000 ?
C27 C26 C25 . . 120.5(6) ?
C27 C26 H26 . . 119.700000 ?
C25 C26 H26 . . 119.700000 ?
C92 C91 C90 . . 119.8(6) ?
C92 C91 C99 . . 120.5(6) ?
C90 C91 C99 . . 119.7(5) ?
C17 C12 C13 . . 121.4(6) ?
C17 C12 N3 . . 119.9(6) ?
C13 C12 N3 . . 118.7(6) ?
C83 C87 C88 . . 113.2(6) ?
C83 C87 C89 . . 111.7(5) ?
C88 C87 C89 . . 109.2(5) ?
C83 C87 H87 . . 107.500000 ?
C88 C87 H87 . . 107.500000 ?
C89 C87 H87 . . 107.500000 ?
C110 C111 C106 . . 110.4(5) ?
C110 C111 H11A . . 109.600000 ?
C106 C111 H11A . . 109.600000 ?
C110 C111 H11B . . 109.600000 ?
C106 C111 H11B . . 109.600000 ?
H11A C111 H11B . . 108.100000 ?
C61 C62 C57 . . 122.8(6) ?
C61 C62 H62 . . 118.600000 ?
C57 C62 H62 . . 118.600000 ?
C44 C43 C42 . . 109.4(5) ?
C44 C43 H43A . . 109.800000 ?
C42 C43 H43A . . 109.800000 ?
C44 C43 H43B . . 109.800000 ?
C42 C43 H43B . . 109.800000 ?
H43A C43 H43B . . 108.200000 ?
C26 C25 C24 . . 118.9(6) ?
C26 C25 C33 . . 119.9(5) ?
C24 C25 C33 . . 121.1(5) ?
N5 C51 C53 . . 110.7(5) ?
N5 C51 C52 . . 112.5(6) ?
C53 C51 C52 . . 113.4(6) ?
N5 C51 H51 . . 106.600000 ?
C53 C51 H51 . . 106.600000 ?
C52 C51 H51 . . 106.600000 ?
C124 C123 C128 . . 114.9(6) ?
C124 C123 B5 . . 124.4(6) ?
C128 C123 B5 . . 120.7(6) ?
C44 C45 C40 . . 108.7(5) ?
C44 C45 H45A . . 109.900000 ?
C40 C45 H45A . . 109.900000 ?
C44 C45 H45B . . 109.900000 ?
C40 C45 H45B . . 109.900000 ?
H45A C45 H45B . . 108.300000 ?
C58 C59 C60 . . 122.0(6) ?
C58 C59 H59 . . 119.000000 ?
C60 C59 H59 . . 119.000000 ?
N9 C117 C119 . . 110.2(5) ?
N9 C117 C118 . . 112.4(5) ?
C119 C117 C118 . . 113.1(5) ?
N9 C117 H117 . . 106.900000 ?
C119 C117 H117 . . 106.900000 ?
C118 C117 H117 . . 106.900000 ?
N1 C36 C38 . . 110.6(5) ?
N1 C36 C39 . . 108.3(5) ?
C38 C36 C39 . . 110.6(5) ?
N1 C36 C37 . . 109.1(5) ?
C38 C36 C37 . . 109.4(5) ?
C39 C36 C37 . . 108.8(5) ?
C48 C50 H50A . . 109.500000 ?
C48 C50 H50B . . 109.500000 ?
H50A C50 H50B . . 109.500000 ?
C48 C50 H50C . . 109.500000 ?
H50A C50 H50C . . 109.500000 ?
H50B C50 H50C . . 109.500000 ?
C43 C44 C45 . . 109.9(5) ?
C43 C44 C38 . . 110.3(5) ?
C45 C44 C38 . . 109.6(5) ?
C43 C44 H44 . . 109.000000 ?
C45 C44 H44 . . 109.000000 ?
C38 C44 H44 . . 109.000000 ?
C36 C39 C42 . . 109.8(5) ?
C36 C39 H39A . . 109.700000 ?
C42 C39 H39A . . 109.700000 ?
C36 C39 H39B . . 109.700000 ?
C42 C39 H39B . . 109.700000 ?
H39A C39 H39B . . 108.200000 ?
C99 C100 H10A . . 109.500000 ?
C99 C100 H10B . . 109.500000 ?
H10A C100 H10B . . 109.500000 ?
C99 C100 H10C . . 109.500000 ?
H10A C100 H10C . . 109.500000 ?
H10B C100 H10C . . 109.500000 ?
C125 C124 C123 . . 122.9(6) ?
C125 C124 H124 . . 118.500000 ?
C123 C124 H124 . . 118.500000 ?
C131 C129 C126 . . 109.3(10) ?
C131 C129 C130 . . 107.9(12) ?
C126 C129 C130 . . 112.0(10) ?
C131 C129 C132 . . 111.6(13) ?
C126 C129 C132 . . 109.1(10) ?
C130 C129 C132 . . 106.9(12) ?
C87 C89 H89A . . 109.500000 ?
C87 C89 H89B . . 109.500000 ?
H89A C89 H89B . . 109.500000 ?
C87 C89 H89C . . 109.500000 ?
H89A C89 H89C . . 109.500000 ?
H89B C89 H89C . . 109.500000 ?
C102 C104 C110 . . 109.1(5) ?
C102 C104 H10D . . 109.900000 ?
C110 C104 H10D . . 109.900000 ?
C102 C104 H10E . . 109.900000 ?
C110 C104 H10E . . 109.900000 ?
H10D C104 H10E . . 108.300000 ?
C78 C79 C80 . . 118.2(6) ?
C78 C79 C84 . . 121.3(6) ?
C80 C79 C84 . . 120.2(6) ?
C32 C30 C29 . . 112.0(6) ?
C32 C30 C31 . . 111.0(6) ?
C29 C30 C31 . . 109.2(6) ?
C32 C30 H30 . . 108.200000 ?
C29 C30 H30 . . 108.200000 ?
C31 C30 H30 . . 108.200000 ?
C13 C21 C22 . . 113.6(6) ?
C13 C21 C23 . . 110.3(6) ?
C22 C21 C23 . . 111.0(6) ?
C13 C21 H21 . . 107.200000 ?
C22 C21 H21 . . 107.200000 ?
C23 C21 H21 . . 107.200000 ?
C81 C80 C79 . . 120.9(7) ?
C81 C80 H80 . . 119.600000 ?
C79 C80 H80 . . 119.600000 ?
C100 C99 C91 . . 110.5(5) ?
C100 C99 C101 . . 110.7(6) ?
C91 C99 C101 . . 112.8(5) ?
C100 C99 H99 . . 107.500000 ?
C91 C99 H99 . . 107.500000 ?
C101 C99 H99 . . 107.500000 ?
C12 C17 C16 . . 117.7(6) ?
C12 C17 C18 . . 120.5(6) ?
C16 C17 C18 . . 121.4(7) ?
C14 C13 C12 . . 117.9(7) ?
C14 C13 C21 . . 121.3(6) ?
C12 C13 C21 . . 120.8(6) ?
C68 C69 C70 . . 108.5(5) ?
C68 C69 H69A . . 110.000000 ?
C70 C69 H69A . . 110.000000 ?
C68 C69 H69B . . 110.000000 ?
C70 C69 H69B . . 110.000000 ?
H69A C69 H69B . . 108.400000 ?
C54 C55 H55A . . 109.500000 ?
C54 C55 H55B . . 109.500000 ?
H55A C55 H55B . . 109.500000 ?
C54 C55 H55C . . 109.500000 ?
H55A C55 H55C . . 109.500000 ?
H55B C55 H55C . . 109.500000 ?
C117 C118 H11C . . 109.500000 ?
C117 C118 H11D . . 109.500000 ?
H11C C118 H11D . . 109.500000 ?
C117 C118 H11E . . 109.500000 ?
H11C C118 H11E . . 109.500000 ?
H11D C118 H11E . . 109.500000 ?
C109 C110 C111 . . 108.8(5) ?
C109 C110 C104 . . 109.9(5) ?
C111 C110 C104 . . 109.1(5) ?
C109 C110 H110 . . 109.700000 ?
C111 C110 H110 . . 109.700000 ?
C104 C110 H110 . . 109.700000 ?
C102 C103 C108 . . 109.6(5) ?
C102 C103 H10F . . 109.800000 ?
C108 C103 H10F . . 109.800000 ?
C102 C103 H10G . . 109.800000 ?
C108 C103 H10G . . 109.800000 ?
H10F C103 H10G . . 108.200000 ?
C33 C34 H34A . . 109.500000 ?
C33 C34 H34B . . 109.500000 ?
H34A C34 H34B . . 109.500000 ?
C33 C34 H34C . . 109.500000 ?
H34A C34 H34C . . 109.500000 ?
H34B C34 H34C . . 109.500000 ?
C107 C106 C111 . . 109.3(6) ?
C107 C106 C105 . . 109.0(6) ?
C111 C106 C105 . . 108.2(6) ?
C107 C106 H106 . . 110.100000 ?
C111 C106 H106 . . 110.100000 ?
C105 C106 H106 . . 110.100000 ?
C124 C125 C126 . . 122.1(6) ?
C124 C125 H125 . . 118.900000 ?
C126 C125 H125 . . 118.900000 ?
C79 C84 C86 . . 114.0(5) ?
C79 C84 C85 . . 110.6(6) ?
C86 C84 C85 . . 108.6(5) ?
C79 C84 H84 . . 107.800000 ?
C86 C84 H84 . . 107.800000 ?
C85 C84 H84 . . 107.800000 ?
C40 C41 C42 . . 109.7(5) ?
C40 C41 H41A . . 109.700000 ?
C42 C41 H41A . . 109.700000 ?
C40 C41 H41B . . 109.700000 ?
C42 C41 H41B . . 109.700000 ?
H41A C41 H41B . . 108.200000 ?
C82 C81 C80 . . 119.9(6) ?
C82 C81 H81 . . 120.000000 ?
C80 C81 H81 . . 120.000000 ?
C108 C109 C110 . . 110.0(5) ?
C108 C109 H10H . . 109.700000 ?
C110 C109 H10H . . 109.700000 ?
C108 C109 H10I . . 109.700000 ?
C110 C109 H10I . . 109.700000 ?
H10H C109 H10I . . 108.200000 ?
C54 C56 H56A . . 109.500000 ?
C54 C56 H56B . . 109.500000 ?
H56A C56 H56B . . 109.500000 ?
C54 C56 H56C . . 109.500000 ?
H56A C56 H56C . . 109.500000 ?
H56B C56 H56C . . 109.500000 ?
C95 C96 C97 . . 114.6(5) ?
C95 C96 C98 . . 108.4(5) ?
C97 C96 C98 . . 109.2(5) ?
C95 C96 H96 . . 108.100000 ?
C97 C96 H96 . . 108.100000 ?
C98 C96 H96 . . 108.100000 ?
C65 C63 C64 . . 107.9(6) ?
C65 C63 C66 . . 109.0(6) ?
C64 C63 C66 . . 109.0(6) ?
C65 C63 C60 . . 111.7(6) ?
C64 C63 C60 . . 110.4(6) ?
C66 C63 C60 . . 108.8(6) ?
Si03 C74 H74A . . 109.500000 ?
Si03 C74 H74B . . 109.500000 ?
H74A C74 H74B . . 109.500000 ?
Si03 C74 H74C . . 109.500000 ?
H74A C74 H74C . . 109.500000 ?
H74B C74 H74C . . 109.500000 ?
C127 C128 C123 . . 121.6(6) ?
C127 C128 H128 . . 119.200000 ?
C123 C128 H128 . . 119.200000 ?
C113 C115 H11F . . 109.500000 ?
C113 C115 H11G . . 109.500000 ?
H11F C115 H11G . . 109.500000 ?
C113 C115 H11H . . 109.500000 ?
H11F C115 H11H . . 109.500000 ?
H11G C115 H11H . . 109.500000 ?
C117 C119 H11I . . 109.500000 ?
C117 C119 H11J . . 109.500000 ?
H11I C119 H11J . . 109.500000 ?
C117 C119 H11K . . 109.500000 ?
H11I C119 H11K . . 109.500000 ?
H11J C119 H11K . . 109.500000 ?
C126 C127 C128 . . 122.7(6) ?
C126 C127 H127 . . 118.600000 ?
C128 C127 H127 . . 118.600000 ?
C107 C108 C109 . . 109.8(6) ?
C107 C108 C103 . . 108.7(5) ?
C109 C108 C103 . . 109.3(5) ?
C107 C108 H108 . . 109.700000 ?
C109 C108 H108 . . 109.700000 ?
C103 C108 H108 . . 109.700000 ?
C127 C126 C125 . . 115.7(6) ?
C127 C126 C129 . . 121.6(8) ?
C125 C126 C129 . . 122.7(8) ?
C127 C126 C1A . . 123.0(9) ?
C125 C126 C1A . . 121.2(9) ?
C114 C116 H11L . . 109.500000 ?
C114 C116 H11M . . 109.500000 ?
H11L C116 H11M . . 109.500000 ?
C114 C116 H11N . . 109.500000 ?
H11L C116 H11N . . 109.500000 ?
H11M C116 H11N . . 109.500000 ?
C47 C49 H49A . . 109.500000 ?
C47 C49 H49B . . 109.500000 ?
H49A C49 H49B . . 109.500000 ?
C47 C49 H49C . . 109.500000 ?
H49A C49 H49C . . 109.500000 ?
H49B C49 H49C . . 109.500000 ?
C81 C82 C83 . . 121.2(6) ?
C81 C82 H82 . . 119.400000 ?
C83 C82 H82 . . 119.400000 ?
C102 C105 C106 . . 110.0(5) ?
C102 C105 H10J . . 109.700000 ?
C106 C105 H10J . . 109.700000 ?
C102 C105 H10K . . 109.700000 ?
C106 C105 H10K . . 109.700000 ?
H10J C105 H10K . . 108.200000 ?
B4 C4 C3 . . 100.8(5) ?
B4 C4 Si04 . . 108.2(5) ?
C3 C4 Si04 . . 109.8(4) ?
B4 C4 Si05 . . 110.6(5) ?
C3 C4 Si05 . . 111.7(4) ?
Si04 C4 Si05 . . 114.8(3) ?
N1 B1 C57 . . 120.8(6) ?
N1 B1 C46 . . 115.3(5) ?
C57 B1 C46 . . 114.5(6) ?
N1 B1 C1 . . 48.9(3) ?
C57 B1 C1 . . 119.5(6) ?
C46 B1 C1 . . 121.9(6) ?
O1 C11 H11O . . 109.500000 ?
O1 C11 H11P . . 109.500000 ?
H11O C11 H11P . . 109.500000 ?
O1 C11 H11Q . . 109.500000 ?
H11O C11 H11Q . . 109.500000 ?
H11P C11 H11Q . . 109.500000 ?
O2 C77 H77A . . 109.500000 ?
O2 C77 H77B . . 109.500000 ?
H77A C77 H77B . . 109.500000 ?
O2 C77 H77C . . 109.500000 ?
H77A C77 H77C . . 109.500000 ?
H77B C77 H77C . . 109.500000 ?
C120 C122 H12A . . 109.500000 ?
C120 C122 H12B . . 109.500000 ?
H12A C122 H12B . . 109.500000 ?
C120 C122 H12C . . 109.500000 ?
H12A C122 H12C . . 109.500000 ?
H12B C122 H12C . . 109.500000 ?
N6 B5 C123 . . 120.9(6) ?
N6 B5 C67 . . 48.5(3) ?
C123 B5 C67 . . 120.1(6) ?
N6 B5 C112 . . 114.2(5) ?
C123 B5 C112 . . 115.8(6) ?
C67 B5 C112 . . 120.3(6) ?
C17 C18 C20 . . 110.5(6) ?
C17 C18 C19 . . 114.0(6) ?
C20 C18 C19 . . 110.9(6) ?
C17 C18 H18 . . 107.000000 ?
C20 C18 H18 . . 107.000000 ?
C19 C18 H18 . . 107.000000 ?
C2 B2 C1 . . 113.3(6) ?
C2 B2 B3 . . 127.1(6) ?
C1 B2 B3 . . 119.6(6) ?
C96 C98 H98A . . 109.500000 ?
C96 C98 H98B . . 109.500000 ?
H98A C98 H98B . . 109.500000 ?
C96 C98 H98C . . 109.500000 ?
H98A C98 H98C . . 109.500000 ?
H98B C98 H98C . . 109.500000 ?
Si04 C10 H10Q . . 109.500000 ?
Si04 C10 H10R . . 109.500000 ?
H10Q C10 H10R . . 109.500000 ?
Si04 C10 H10S . . 109.500000 ?
H10Q C10 H10S . . 109.500000 ?
H10R C10 H10S . . 109.500000 ?
C120 C121 H12D . . 109.500000 ?
C120 C121 H12E . . 109.500000 ?
H12D C121 H12E . . 109.500000 ?
C120 C121 H12F . . 109.500000 ?
H12D C121 H12F . . 109.500000 ?
H12E C121 H12F . . 109.500000 ?
N10 C120 C122 . . 112.8(6) ?
N10 C120 C121 . . 110.8(5) ?
C122 C120 C121 . . 112.0(6) ?
N10 C120 H120 . . 107.000000 ?
C122 C120 H120 . . 107.000000 ?
C121 C120 H120 . . 107.000000 ?
C84 C85 H85A . . 109.500000 ?
C84 C85 H85B . . 109.500000 ?
H85A C85 H85B . . 109.500000 ?
C84 C85 H85C . . 109.500000 ?
H85A C85 H85C . . 109.500000 ?
H85B C85 H85C . . 109.500000 ?
C96 C97 H97A . . 109.500000 ?
C96 C97 H97B . . 109.500000 ?
H97A C97 H97B . . 109.500000 ?
C96 C97 H97C . . 109.500000 ?
H97A C97 H97C . . 109.500000 ?
H97B C97 H97C . . 109.500000 ?
C84 C86 H86A . . 109.500000 ?
C84 C86 H86B . . 109.500000 ?
H86A C86 H86B . . 109.500000 ?
C84 C86 H86C . . 109.500000 ?
H86A C86 H86C . . 109.500000 ?
H86B C86 H86C . . 109.500000 ?
C15 C16 C17 . . 120.1(7) ?
C15 C16 H16 . . 120.000000 ?
C17 C16 H16 . . 120.000000 ?
Si05 C5 H5A . . 109.500000 ?
Si05 C5 H5B . . 109.500000 ?
H5A C5 H5B . . 109.500000 ?
Si05 C5 H5C . . 109.500000 ?
H5A C5 H5C . . 109.500000 ?
H5B C5 H5C . . 109.500000 ?
Si04 C9 H9A . . 109.500000 ?
Si04 C9 H9B . . 109.500000 ?
H9A C9 H9B . . 109.500000 ?
Si04 C9 H9C . . 109.500000 ?
H9A C9 H9C . . 109.500000 ?
H9B C9 H9C . . 109.500000 ?
O1 B4 N3 . . 128.7(7) ?
O1 B4 C4 . . 122.4(6) ?
N3 B4 C4 . . 108.9(6) ?
C68 B6 C67 . . 114.1(6) ?
C68 B6 B7 . . 126.7(6) ?
C67 B6 B7 . . 119.2(6) ?
Si03 C75 H75A . . 109.500000 ?
Si03 C75 H75B . . 109.500000 ?
H75A C75 H75B . . 109.500000 ?
Si03 C75 H75C . . 109.500000 ?
H75A C75 H75C . . 109.500000 ?
H75B C75 H75C . . 109.500000 ?
O2 B8 N8 . . 127.8(6) ?
O2 B8 C70 . . 121.6(6) ?
N8 B8 C70 . . 110.6(6) ?
C15 C14 C13 . . 121.0(7) ?
C15 C14 H14 . . 119.500000 ?
C13 C14 H14 . . 119.500000 ?
C63 C65 H65A . . 109.500000 ?
C63 C65 H65B . . 109.500000 ?
H65A C65 H65B . . 109.500000 ?
C63 C65 H65C . . 109.500000 ?
H65A C65 H65C . . 109.500000 ?
H65B C65 H65C . . 109.500000 ?
C51 C52 H52A . . 109.500000 ?
C51 C52 H52B . . 109.500000 ?
H52A C52 H52B . . 109.500000 ?
C51 C52 H52C . . 109.500000 ?
H52A C52 H52C . . 109.500000 ?
H52B C52 H52C . . 109.500000 ?
Si03 C76 H76A . . 109.500000 ?
Si03 C76 H76B . . 109.500000 ?
H76A C76 H76B . . 109.500000 ?
Si03 C76 H76C . . 109.500000 ?
H76A C76 H76C . . 109.500000 ?
H76B C76 H76C . . 109.500000 ?
Si06 C71 H71A . . 109.500000 ?
Si06 C71 H71B . . 109.500000 ?
H71A C71 H71B . . 109.500000 ?
Si06 C71 H71C . . 109.500000 ?
H71A C71 H71C . . 109.500000 ?
H71B C71 H71C . . 109.500000 ?
C63 C64 H64A . . 109.500000 ?
C63 C64 H64B . . 109.500000 ?
H64A C64 H64B . . 109.500000 ?
C63 C64 H64C . . 109.500000 ?
H64A C64 H64C . . 109.500000 ?
H64B C64 H64C . . 109.500000 ?
Si06 C72 H72A . . 109.500000 ?
Si06 C72 H72B . . 109.500000 ?
H72A C72 H72B . . 109.500000 ?
Si06 C72 H72C . . 109.500000 ?
H72A C72 H72C . . 109.500000 ?
H72B C72 H72C . . 109.500000 ?
N2 B3 B2 . . 172.2(7) ?
C99 C101 H10L . . 109.500000 ?
C99 C101 H10M . . 109.500000 ?
H10L C101 H10M . . 109.500000 ?
C99 C101 H10N . . 109.500000 ?
H10L C101 H10N . . 109.500000 ?
H10M C101 H10N . . 109.500000 ?
C106 C107 C108 . . 110.7(6) ?
C106 C107 H10O . . 109.500000 ?
C108 C107 H10O . . 109.500000 ?
C106 C107 H10P . . 109.500000 ?
C108 C107 H10P . . 109.500000 ?
H10O C107 H10P . . 108.100000 ?
C049 C03W C04F . . 113.9(10) ?
C049 C03W H03W . . 123.100000 ?
C04F C03W H03W . . 123.100000 ?
C04G C03X C04E . . 118.7(10) ?
C04G C03X C04M . . 119.5(10) ?
C04E C03X C04M . . 121.8(9) ?
C14 C15 C16 . . 122.0(7) ?
C14 C15 H15 . . 119.000000 ?
C16 C15 H15 . . 119.000000 ?
Si04 C8 H8A . . 109.500000 ?
Si04 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 109.500000 ?
Si04 C8 H8C . . 109.500000 ?
H8A C8 H8C . . 109.500000 ?
H8B C8 H8C . . 109.500000 ?
C21 C23 H23A . . 109.500000 ?
C21 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C21 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C30 C31 H31A . . 109.500000 ?
C30 C31 H31B . . 109.500000 ?
H31A C31 H31B . . 109.500000 ?
C30 C31 H31C . . 109.500000 ?
H31A C31 H31C . . 109.500000 ?
H31B C31 H31C . . 109.500000 ?
C87 C88 H88A . . 109.500000 ?
C87 C88 H88B . . 109.500000 ?
H88A C88 H88B . . 109.500000 ?
C87 C88 H88C . . 109.500000 ?
H88A C88 H88C . . 109.500000 ?
H88B C88 H88C . . 109.500000 ?
C33 C35 H35A . . 109.500000 ?
C33 C35 H35B . . 109.500000 ?
H35A C35 H35B . . 109.500000 ?
C33 C35 H35C . . 109.500000 ?
H35A C35 H35C . . 109.500000 ?
H35B C35 H35C . . 109.500000 ?
N7 B7 B6 . . 173.3(7) ?
C30 C32 H32A . . 109.500000 ?
C30 C32 H32B . . 109.500000 ?
H32A C32 H32B . . 109.500000 ?
C30 C32 H32C . . 109.500000 ?
H32A C32 H32C . . 109.500000 ?
H32B C32 H32C . . 109.500000 ?
Si06 C73 H73A . . 109.500000 ?
Si06 C73 H73B . . 109.500000 ?
H73A C73 H73B . . 109.500000 ?
Si06 C73 H73C . . 109.500000 ?
H73A C73 H73C . . 109.500000 ?
H73B C73 H73C . . 109.500000 ?
C21 C22 H22A . . 109.500000 ?
C21 C22 H22B . . 109.500000 ?
H22A C22 H22B . . 109.500000 ?
C21 C22 H22C . . 109.500000 ?
H22A C22 H22C . . 109.500000 ?
H22B C22 H22C . . 109.500000 ?
C04G C049 C03W . . 124.5(11) ?
C04G C049 H049 . . 117.800000 ?
C03W C049 H049 . . 117.800000 ?
C63 C66 H66A . . 109.500000 ?
C63 C66 H66B . . 109.500000 ?
H66A C66 H66B . . 109.500000 ?
C63 C66 H66C . . 109.500000 ?
H66A C66 H66C . . 109.500000 ?
H66B C66 H66C . . 109.500000 ?
C18 C20 H20A . . 109.500000 ?
C18 C20 H20B . . 109.500000 ?
H20A C20 H20B . . 109.500000 ?
C18 C20 H20C . . 109.500000 ?
H20A C20 H20C . . 109.500000 ?
H20B C20 H20C . . 109.500000 ?
Si05 C6 H6A . . 109.500000 ?
Si05 C6 H6B . . 109.500000 ?
H6A C6 H6B . . 109.500000 ?
Si05 C6 H6C . . 109.500000 ?
H6A C6 H6C . . 109.500000 ?
H6B C6 H6C . . 109.500000 ?
Si05 C7 H7A . . 109.500000 ?
Si05 C7 H7B . . 109.500000 ?
H7A C7 H7B . . 109.500000 ?
Si05 C7 H7C . . 109.500000 ?
H7A C7 H7C . . 109.500000 ?
H7B C7 H7C . . 109.500000 ?
C03X C04E C04F . . 119.8(9) ?
C03X C04E H04E . . 120.100000 ?
C04F C04E H04E . . 120.100000 ?
C04E C04F C03W . . 122.4(9) ?
C04E C04F H04F . . 118.800000 ?
C03W C04F H04F . . 118.800000 ?
C049 C04G C03X . . 120.7(10) ?
C049 C04G H04G . . 119.700000 ?
C03X C04G H04G . . 119.700000 ?
C18 C19 H19A . . 109.500000 ?
C18 C19 H19B . . 109.500000 ?
H19A C19 H19B . . 109.500000 ?
C18 C19 H19C . . 109.500000 ?
H19A C19 H19C . . 109.500000 ?
H19B C19 H19C . . 109.500000 ?
C51 C53 H53A . . 109.500000 ?
C51 C53 H53B . . 109.500000 ?
H53A C53 H53B . . 109.500000 ?
C51 C53 H53C . . 109.500000 ?
H53A C53 H53C . . 109.500000 ?
H53B C53 H53C . . 109.500000 ?
C04K C04J C048 . . 120.000000 ?
C04K C04J C04R . . 121.8(8) ?
C048 C04J C04R . . 118.2(8) ?
C04O C04K C04J . . 120.000000 ?
C04O C04K H04K . . 120.000000 ?
C04J C04K H04K . . 120.000000 ?
C04K C04O C04L . . 120.000000 ?
C04K C04O H04O . . 120.000000 ?
C04L C04O H04O . . 120.000000 ?
C04N C04L C04O . . 120.000000 ?
C04N C04L H04L . . 120.000000 ?
C04O C04L H04L . . 120.000000 ?
C048 C04N C04L . . 120.000000 ?
C048 C04N H04N . . 120.000000 ?
C04L C04N H04N . . 120.000000 ?
C04N C048 C04J . . 120.000000 ?
C04N C048 H048 . . 120.000000 ?
C04J C048 H048 . . 120.000000 ?
C03X C04M H04A . . 109.500000 ?
C03X C04M H04B . . 109.500000 ?
H04A C04M H04B . . 109.500000 ?
C03X C04M H04C . . 109.500000 ?
H04A C04M H04C . . 109.500000 ?
H04B C04M H04C . . 109.500000 ?
C129 C131 H13A . . 109.500000 ?
C129 C131 H13B . . 109.500000 ?
H13A C131 H13B . . 109.500000 ?
C129 C131 H13C . . 109.500000 ?
H13A C131 H13C . . 109.500000 ?
H13B C131 H13C . . 109.500000 ?
C129 C130 H13D . . 109.500000 ?
C129 C130 H13E . . 109.500000 ?
H13D C130 H13E . . 109.500000 ?
C129 C130 H13F . . 109.500000 ?
H13D C130 H13F . . 109.500000 ?
H13E C130 H13F . . 109.500000 ?
C04J C04R H04D . . 109.500000 ?
C04J C04R H04H . . 109.500000 ?
H04D C04R H04H . . 109.500000 ?
C04J C04R H04I . . 109.500000 ?
H04D C04R H04I . . 109.500000 ?
H04H C04R H04I . . 109.500000 ?
C129 C132 H13G . . 109.500000 ?
C129 C132 H13H . . 109.500000 ?
H13G C132 H13H . . 109.500000 ?
C129 C132 H13I . . 109.500000 ?
H13G C132 H13I . . 109.500000 ?
H13H C132 H13I . . 109.500000 ?
C1D C1A C126 . . 111.3(13) ?
C1D C1A C1C . . 107.6(16) ?
C126 C1A C1C . . 113.4(13) ?
C1D C1A C1B . . 109.4(18) ?
C126 C1A C1B . . 109.2(13) ?
C1C C1A C1B . . 105.8(17) ?
C1A C1B H1BA . . 109.500000 ?
C1A C1B H1BB . . 109.500000 ?
H1BA C1B H1BB . . 109.500000 ?
C1A C1B H1BC . . 109.500000 ?
H1BA C1B H1BC . . 109.500000 ?
H1BB C1B H1BC . . 109.500000 ?
C1A C1C H1CA . . 109.500000 ?
C1A C1C H1CB . . 109.500000 ?
H1CA C1C H1CB . . 109.500000 ?
C1A C1C H1CC . . 109.500000 ?
H1CA C1C H1CC . . 109.500000 ?
H1CB C1C H1CC . . 109.500000 ?
C1A C1D H1DA . . 109.500000 ?
C1A C1D H1DB . . 109.500000 ?
H1DA C1D H1DB . . 109.500000 ?
C1A C1D H1DC . . 109.500000 ?
H1DA C1D H1DC . . 109.500000 ?
H1DB C1D H1DC . . 109.500000 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C114 N9 C112 N10 . . . . -0.2(7) ?
C117 N9 C112 N10 . . . . -179.2(5) ?
C114 N9 C112 B5 . . . . 175.6(6) ?
C117 N9 C112 B5 . . . . -3.4(9) ?
C113 N10 C112 N9 . . . . 0.3(7) ?
C120 N10 C112 N9 . . . . -177.4(5) ?
C113 N10 C112 B5 . . . . -175.8(6) ?
C120 N10 C112 B5 . . . . 6.6(9) ?
C95 C94 C93 C92 . . . . 1.1(10) ?
C95 C94 C93 Br2 . . . . -178.0(5) ?
C46 N4 C54 C55 . . . . -109.4(7) ?
C48 N4 C54 C55 . . . . 71.4(8) ?
C46 N4 C54 C56 . . . . 125.7(6) ?
C48 N4 C54 C56 . . . . -53.6(8) ?
C68 N8 C78 C79 . . . . 85.4(7) ?
B8 N8 C78 C79 . . . . -98.1(8) ?
C68 N8 C78 C83 . . . . -97.0(7) ?
B8 N8 C78 C83 . . . . 79.5(8) ?
C94 C93 C92 C91 . . . . -1.6(10) ?
Br2 C93 C92 C91 . . . . 177.5(5) ?
C59 C60 C61 C62 . . . . 0.0(10) ?
C63 C60 C61 C62 . . . . 179.5(6) ?
C27 C28 C29 C24 . . . . 0.5(10) ?
C27 C28 C29 C30 . . . . 179.4(6) ?
C67 N6 C102 C103 . . . . 169.5(7) ?
B5 N6 C102 C103 . . . . -14.8(14) ?
C67 N6 C102 C105 . . . . -72.0(9) ?
B5 N6 C102 C105 . . . . 103.6(12) ?
C67 N6 C102 C104 . . . . 48.6(10) ?
B5 N6 C102 C104 . . . . -135.7(11) ?
C62 C57 C58 C59 . . . . 0.6(10) ?
B1 C57 C58 C59 . . . . 178.1(6) ?
B3 N2 C24 C29 . . . . -25.(3) ?
B3 N2 C24 C25 . . . . 154.(3) ?
C28 C29 C24 N2 . . . . 176.5(6) ?
C30 C29 C24 N2 . . . . -2.4(9) ?
C28 C29 C24 C25 . . . . -2.6(9) ?
C30 C29 C24 C25 . . . . 178.5(6) ?
C47 N5 C46 N4 . . . . 0.3(7) ?
C51 N5 C46 N4 . . . . 179.2(5) ?
C47 N5 C46 B1 . . . . -177.4(6) ?
C51 N5 C46 B1 . . . . 1.5(9) ?
C48 N4 C46 N5 . . . . 0.4(7) ?
C54 N4 C46 N5 . . . . -178.9(5) ?
C48 N4 C46 B1 . . . . 178.2(6) ?
C54 N4 C46 B1 . . . . -1.1(9) ?
C78 N8 C68 B6 . . . . 8.3(10) ?
B8 N8 C68 B6 . . . . -168.8(7) ?
C78 N8 C68 C69 . . . . -173.9(5) ?
B8 N8 C68 C69 . . . . 9.0(7) ?
C46 N5 C47 C48 . . . . -0.9(7) ?
C51 N5 C47 C48 . . . . -179.7(6) ?
C46 N5 C47 C49 . . . . -179.8(6) ?
C51 N5 C47 C49 . . . . 1.4(10) ?
C79 C78 C83 C82 . . . . -0.9(9) ?
N8 C78 C83 C82 . . . . -178.4(5) ?
C79 C78 C83 C87 . . . . 177.8(6) ?
N8 C78 C83 C87 . . . . 0.3(9) ?
C112 N9 C114 C113 . . . . 0.1(7) ?
C117 N9 C114 C113 . . . . 179.0(6) ?
C112 N9 C114 C116 . . . . 179.9(6) ?
C117 N9 C114 C116 . . . . -1.2(9) ?
C93 C94 C95 C90 . . . . 3.3(10) ?
C93 C94 C95 C96 . . . . -173.9(6) ?
N7 C90 C95 C94 . . . . 173.1(6) ?
C91 C90 C95 C94 . . . . -7.1(9) ?
N7 C90 C95 C96 . . . . -9.7(9) ?
C91 C90 C95 C96 . . . . 170.1(6) ?
N5 C47 C48 N4 . . . . 1.1(7) ?
C49 C47 C48 N4 . . . . 180.0(6) ?
N5 C47 C48 C50 . . . . -176.8(6) ?
C49 C47 C48 C50 . . . . 2.1(11) ?
C46 N4 C48 C47 . . . . -1.0(7) ?
C54 N4 C48 C47 . . . . 178.3(5) ?
C46 N4 C48 C50 . . . . 177.0(6) ?
C54 N4 C48 C50 . . . . -3.7(10) ?
C12 N3 C2 B2 . . . . -6.6(10) ?
B4 N3 C2 B2 . . . . 168.0(7) ?
C12 N3 C2 C3 . . . . 175.9(5) ?
B4 N3 C2 C3 . . . . -9.5(7) ?
N3 C2 C3 C4 . . . . 14.6(7) ?
B2 C2 C3 C4 . . . . -163.0(6) ?
C71 Si06 C70 B8 . . . . 41.0(6) ?
C72 Si06 C70 B8 . . . . 158.9(5) ?
C73 Si06 C70 B8 . . . . -76.6(6) ?
C71 Si06 C70 C69 . . . . -69.1(5) ?
C72 Si06 C70 C69 . . . . 48.8(5) ?
C73 Si06 C70 C69 . . . . 173.2(5) ?
C71 Si06 C70 Si03 . . . . 165.9(4) ?
C72 Si06 C70 Si03 . . . . -76.3(4) ?
C73 Si06 C70 Si03 . . . . 48.2(5) ?
C76 Si03 C70 B8 . . . . -83.0(5) ?
C75 Si03 C70 B8 . . . . 37.1(5) ?
C74 Si03 C70 B8 . . . . 159.4(5) ?
C76 Si03 C70 C69 . . . . 27.0(5) ?
C75 Si03 C70 C69 . . . . 147.0(4) ?
C74 Si03 C70 C69 . . . . -90.7(5) ?
C76 Si03 C70 Si06 . . . . 151.6(3) ?
C75 Si03 C70 Si06 . . . . -88.3(4) ?
C74 Si03 C70 Si06 . . . . 33.9(5) ?
C36 C37 C40 C41 . . . . 60.5(7) ?
C36 C37 C40 C45 . . . . -59.7(7) ?
C102 N6 C67 B6 . . . . -2.0(15) ?
B5 N6 C67 B6 . . . . -179.9(10) ?
C102 N6 C67 B5 . . . . 177.9(8) ?
C29 C28 C27 C26 . . . . 2.1(10) ?
C29 C28 C27 Br1 . . . . -178.2(5) ?
N9 C114 C113 N10 . . . . 0.1(7) ?
C116 C114 C113 N10 . . . . -179.7(6) ?
N9 C114 C113 C115 . . . . -179.6(6) ?
C116 C114 C113 C115 . . . . 0.6(11) ?
C112 N10 C113 C114 . . . . -0.2(7) ?
C120 N10 C113 C114 . . . . 177.3(6) ?
C112 N10 C113 C115 . . . . 179.5(6) ?
C120 N10 C113 C115 . . . . -3.0(10) ?
C36 N1 C1 B2 . . . . 1.8(14) ?
B1 N1 C1 B2 . . . . -175.9(9) ?
C36 N1 C1 B1 . . . . 177.7(8) ?
C28 C27 C26 C25 . . . . -2.5(10) ?
Br1 C27 C26 C25 . . . . 177.8(5) ?
C93 C92 C91 C90 . . . . -2.3(9) ?
C93 C92 C91 C99 . . . . 179.9(6) ?
N7 C90 C91 C92 . . . . -173.6(6) ?
C95 C90 C91 C92 . . . . 6.6(9) ?
N7 C90 C91 C99 . . . . 4.2(9) ?
C95 C90 C91 C99 . . . . -175.6(6) ?
C2 N3 C12 C17 . . . . -98.0(7) ?
B4 N3 C12 C17 . . . . 88.2(8) ?
C2 N3 C12 C13 . . . . 84.0(7) ?
B4 N3 C12 C13 . . . . -89.8(8) ?
C82 C83 C87 C88 . . . . 39.9(8) ?
C78 C83 C87 C88 . . . . -138.7(6) ?
C82 C83 C87 C89 . . . . -83.8(7) ?
C78 C83 C87 C89 . . . . 97.5(7) ?
C60 C61 C62 C57 . . . . 1.0(10) ?
C58 C57 C62 C61 . . . . -1.3(9) ?
B1 C57 C62 C61 . . . . -178.8(6) ?
C39 C42 C43 C44 . . . . -60.0(7) ?
C41 C42 C43 C44 . . . . 59.3(7) ?
C27 C26 C25 C24 . . . . 0.3(9) ?
C27 C26 C25 C33 . . . . 176.5(6) ?
N2 C24 C25 C26 . . . . -176.9(6) ?
C29 C24 C25 C26 . . . . 2.2(9) ?
N2 C24 C25 C33 . . . . 7.0(9) ?
C29 C24 C25 C33 . . . . -173.9(6) ?
C34 C33 C25 C26 . . . . 35.6(8) ?
C35 C33 C25 C26 . . . . -86.7(7) ?
C34 C33 C25 C24 . . . . -148.3(6) ?
C35 C33 C25 C24 . . . . 89.3(7) ?
C46 N5 C51 C53 . . . . -110.5(7) ?
C47 N5 C51 C53 . . . . 68.3(8) ?
C46 N5 C51 C52 . . . . 121.5(6) ?
C47 N5 C51 C52 . . . . -59.8(8) ?
C41 C40 C45 C44 . . . . -60.2(7) ?
C37 C40 C45 C44 . . . . 59.9(7) ?
C57 C58 C59 C60 . . . . 0.4(11) ?
C61 C60 C59 C58 . . . . -0.8(10) ?
C63 C60 C59 C58 . . . . 179.8(6) ?
C112 N9 C117 C119 . . . . 108.1(6) ?
C114 N9 C117 C119 . . . . -70.7(8) ?
C112 N9 C117 C118 . . . . -124.7(6) ?
C114 N9 C117 C118 . . . . 56.5(8) ?
C1 N1 C36 C38 . . . . -45.0(9) ?
B1 N1 C36 C38 . . . . 130.1(11) ?
C1 N1 C36 C39 . . . . 76.3(9) ?
B1 N1 C36 C39 . . . . -108.6(12) ?
C1 N1 C36 C37 . . . . -165.4(7) ?
B1 N1 C36 C37 . . . . 9.7(14) ?
C44 C38 C36 N1 . . . . 178.9(5) ?
C44 C38 C36 C39 . . . . 58.9(6) ?
C44 C38 C36 C37 . . . . -60.9(6) ?
C40 C37 C36 N1 . . . . -178.2(5) ?
C40 C37 C36 C38 . . . . 60.7(6) ?
C40 C37 C36 C39 . . . . -60.3(6) ?
C42 C43 C44 C45 . . . . -60.4(7) ?
C42 C43 C44 C38 . . . . 60.5(7) ?
C40 C45 C44 C43 . . . . 60.3(7) ?
C40 C45 C44 C38 . . . . -61.0(7) ?
C36 C38 C44 C43 . . . . -59.4(7) ?
C36 C38 C44 C45 . . . . 61.8(7) ?
N1 C36 C39 C42 . . . . 178.5(5) ?
C38 C36 C39 C42 . . . . -60.2(7) ?
C37 C36 C39 C42 . . . . 60.0(7) ?
C41 C42 C39 C36 . . . . -59.6(7) ?
C43 C42 C39 C36 . . . . 59.6(7) ?
C128 C123 C124 C125 . . . . 0.0(9) ?
B5 C123 C124 C125 . . . . 178.8(6) ?
N6 C102 C104 C110 . . . . -179.7(5) ?
C103 C102 C104 C110 . . . . 60.0(6) ?
C105 C102 C104 C110 . . . . -60.0(7) ?
C83 C78 C79 C80 . . . . 0.0(9) ?
N8 C78 C79 C80 . . . . 177.5(6) ?
C83 C78 C79 C84 . . . . -174.4(6) ?
N8 C78 C79 C84 . . . . 3.1(9) ?
C28 C29 C30 C32 . . . . 48.9(9) ?
C24 C29 C30 C32 . . . . -132.2(7) ?
C28 C29 C30 C31 . . . . -74.4(8) ?
C24 C29 C30 C31 . . . . 104.4(7) ?
C78 C79 C80 C81 . . . . 1.7(9) ?
C84 C79 C80 C81 . . . . 176.1(6) ?
C92 C91 C99 C100 . . . . 83.2(7) ?
C90 C91 C99 C100 . . . . -94.5(7) ?
C92 C91 C99 C101 . . . . -41.3(9) ?
C90 C91 C99 C101 . . . . 141.0(6) ?
C13 C12 C17 C16 . . . . -1.0(10) ?
N3 C12 C17 C16 . . . . -178.9(6) ?
C13 C12 C17 C18 . . . . 172.2(6) ?
N3 C12 C17 C18 . . . . -5.7(10) ?
C17 C12 C13 C14 . . . . 0.5(10) ?
N3 C12 C13 C14 . . . . 178.4(6) ?
C17 C12 C13 C21 . . . . -177.3(6) ?
N3 C12 C13 C21 . . . . 0.6(9) ?
C22 C21 C13 C14 . . . . 46.5(9) ?
C23 C21 C13 C14 . . . . -78.8(8) ?
C22 C21 C13 C12 . . . . -135.7(7) ?
C23 C21 C13 C12 . . . . 99.0(8) ?
N8 C68 C69 C70 . . . . -16.4(7) ?
B6 C68 C69 C70 . . . . 161.5(6) ?
B8 C70 C69 C68 . . . . 16.6(7) ?
Si06 C70 C69 C68 . . . . 133.7(5) ?
Si03 C70 C69 C68 . . . . -99.5(5) ?
C106 C111 C110 C109 . . . . 59.1(7) ?
C106 C111 C110 C104 . . . . -60.8(7) ?
C102 C104 C110 C109 . . . . -59.3(7) ?
C102 C104 C110 C111 . . . . 59.9(7) ?
N6 C102 C103 C108 . . . . 178.2(5) ?
C105 C102 C103 C108 . . . . 60.2(7) ?
C104 C102 C103 C108 . . . . -60.2(7) ?
C110 C111 C106 C107 . . . . -58.5(7) ?
C110 C111 C106 C105 . . . . 60.1(7) ?
C123 C124 C125 C126 . . . . 0.0(11) ?
C78 C79 C84 C86 . . . . -147.6(6) ?
C80 C79 C84 C86 . . . . 38.1(8) ?
C78 C79 C84 C85 . . . . 89.7(7) ?
C80 C79 C84 C85 . . . . -84.5(8) ?
C37 C40 C41 C42 . . . . -59.8(7) ?
C45 C40 C41 C42 . . . . 60.0(7) ?
C39 C42 C41 C40 . . . . 59.4(7) ?
C43 C42 C41 C40 . . . . -59.4(7) ?
C79 C80 C81 C82 . . . . -2.3(10) ?
C111 C110 C109 C108 . . . . -59.6(7) ?
C104 C110 C109 C108 . . . . 59.7(7) ?
C94 C95 C96 C97 . . . . -35.2(9) ?
C90 C95 C96 C97 . . . . 147.7(6) ?
C94 C95 C96 C98 . . . . 87.1(7) ?
C90 C95 C96 C98 . . . . -90.0(7) ?
C59 C60 C63 C65 . . . . 11.1(10) ?
C61 C60 C63 C65 . . . . -168.3(6) ?
C59 C60 C63 C64 . . . . 131.2(7) ?
C61 C60 C63 C64 . . . . -48.2(9) ?
C59 C60 C63 C66 . . . . -109.2(8) ?
C61 C60 C63 C66 . . . . 71.4(8) ?
C124 C123 C128 C127 . . . . 0.5(9) ?
B5 C123 C128 C127 . . . . -178.4(6) ?
C123 C128 C127 C126 . . . . -1.0(11) ?
C110 C109 C108 C107 . . . . 59.8(7) ?
C110 C109 C108 C103 . . . . -59.3(7) ?
C102 C103 C108 C107 . . . . -60.1(7) ?
C102 C103 C108 C109 . . . . 59.7(7) ?
C128 C127 C126 C125 . . . . 0.9(10) ?
C128 C127 C126 C129 . . . . -177.4(9) ?
C128 C127 C126 C1A . . . . -176.9(10) ?
C124 C125 C126 C127 . . . . -0.5(10) ?
C124 C125 C126 C129 . . . . 177.9(9) ?
C124 C125 C126 C1A . . . . 177.4(10) ?
C131 C129 C126 C127 . . . . -129.9(11) ?
C130 C129 C126 C127 . . . . -10.4(16) ?
C132 C129 C126 C127 . . . . 107.8(12) ?
C131 C129 C126 C125 . . . . 51.9(14) ?
C130 C129 C126 C125 . . . . 171.4(10) ?
C132 C129 C126 C125 . . . . -70.4(13) ?
C80 C81 C82 C83 . . . . 1.4(9) ?
C78 C83 C82 C81 . . . . 0.2(9) ?
C87 C83 C82 C81 . . . . -178.5(6) ?
N6 C102 C105 C106 . . . . -178.3(5) ?
C103 C102 C105 C106 . . . . -60.0(7) ?
C104 C102 C105 C106 . . . . 60.3(7) ?
C107 C106 C105 C102 . . . . 59.3(8) ?
C111 C106 C105 C102 . . . . -59.5(7) ?
C2 C3 C4 B4 . . . . -13.5(7) ?
C2 C3 C4 Si04 . . . . -127.4(5) ?
C2 C3 C4 Si05 . . . . 104.0(5) ?
C10 Si04 C4 B4 . . . . -42.0(5) ?
C8 Si04 C4 B4 . . . . -159.8(5) ?
C9 Si04 C4 B4 . . . . 77.1(5) ?
C10 Si04 C4 C3 . . . . 67.2(5) ?
C8 Si04 C4 C3 . . . . -50.7(5) ?
C9 Si04 C4 C3 . . . . -173.7(4) ?
C10 Si04 C4 Si05 . . . . -166.0(4) ?
C8 Si04 C4 Si05 . . . . 76.2(4) ?
C9 Si04 C4 Si05 . . . . -46.9(5) ?
C5 Si05 C4 B4 . . . . 78.1(5) ?
C7 Si05 C4 B4 . . . . -41.7(5) ?
C6 Si05 C4 B4 . . . . -162.3(5) ?
C5 Si05 C4 C3 . . . . -33.3(5) ?
C7 Si05 C4 C3 . . . . -153.1(5) ?
C6 Si05 C4 C3 . . . . 86.3(5) ?
C5 Si05 C4 Si04 . . . . -159.1(4) ?
C7 Si05 C4 Si04 . . . . 81.0(5) ?
C6 Si05 C4 Si04 . . . . -39.6(5) ?
C1 N1 B1 C57 . . . . 104.0(7) ?
C36 N1 B1 C57 . . . . -72.5(14) ?
C1 N1 B1 C46 . . . . -111.3(6) ?
C36 N1 B1 C46 . . . . 72.2(13) ?
C36 N1 B1 C1 . . . . -176.5(13) ?
C58 C57 B1 N1 . . . . -175.1(6) ?
C62 C57 B1 N1 . . . . 2.2(10) ?
C58 C57 B1 C46 . . . . 40.0(9) ?
C62 C57 B1 C46 . . . . -142.7(6) ?
C58 C57 B1 C1 . . . . -117.9(7) ?
C62 C57 B1 C1 . . . . 59.4(8) ?
N5 C46 B1 N1 . . . . 85.8(8) ?
N4 C46 B1 N1 . . . . -91.4(8) ?
N5 C46 B1 C57 . . . . -127.3(7) ?
N4 C46 B1 C57 . . . . 55.5(8) ?
N5 C46 B1 C1 . . . . 30.0(10) ?
N4 C46 B1 C1 . . . . -147.2(6) ?
B2 C1 B1 N1 . . . . 173.7(15) ?
N1 C1 B1 C57 . . . . -106.6(6) ?
B2 C1 B1 C57 . . . . 67.0(15) ?
N1 C1 B1 C46 . . . . 97.2(6) ?
B2 C1 B1 C46 . . . . -89.2(15) ?
C67 N6 B5 C123 . . . . -104.6(7) ?
C102 N6 B5 C123 . . . . 78.6(13) ?
C102 N6 B5 C67 . . . . -176.9(13) ?
C67 N6 B5 C112 . . . . 110.0(6) ?
C102 N6 B5 C112 . . . . -66.8(14) ?
C124 C123 B5 N6 . . . . -3.3(10) ?
C128 C123 B5 N6 . . . . 175.5(6) ?
C124 C123 B5 C67 . . . . -60.2(9) ?
C128 C123 B5 C67 . . . . 118.6(7) ?
C124 C123 B5 C112 . . . . 141.6(6) ?
C128 C123 B5 C112 . . . . -39.6(8) ?
B6 C67 B5 N6 . . . . 179.9(14) ?
N6 C67 B5 C123 . . . . 106.2(6) ?
B6 C67 B5 C123 . . . . -73.9(14) ?
N6 C67 B5 C112 . . . . -96.6(6) ?
B6 C67 B5 C112 . . . . 83.3(14) ?
N9 C112 B5 N6 . . . . -86.3(8) ?
N10 C112 B5 N6 . . . . 88.8(8) ?
N9 C112 B5 C123 . . . . 126.4(7) ?
N10 C112 B5 C123 . . . . -58.5(8) ?
N9 C112 B5 C67 . . . . -31.7(9) ?
N10 C112 B5 C67 . . . . 143.4(6) ?
C12 C17 C18 C20 . . . . 93.9(8) ?
C16 C17 C18 C20 . . . . -93.2(8) ?
C12 C17 C18 C19 . . . . -140.4(7) ?
C16 C17 C18 C19 . . . . 32.5(10) ?
N3 C2 B2 C1 . . . . -175.3(6) ?
C3 C2 B2 C1 . . . . 1.7(9) ?
N3 C2 B2 B3 . . . . 5.2(11) ?
C3 C2 B2 B3 . . . . -177.8(6) ?
N1 C1 B2 C2 . . . . 159.6(7) ?
B1 C1 B2 C2 . . . . -11.4(17) ?
N1 C1 B2 B3 . . . . -20.9(12) ?
B1 C1 B2 B3 . . . . 168.1(12) ?
C112 N10 C120 C122 . . . . -128.0(6) ?
C113 N10 C120 C122 . . . . 54.7(8) ?
C112 N10 C120 C121 . . . . 105.5(7) ?
C113 N10 C120 C121 . . . . -71.7(8) ?
C12 C17 C16 C15 . . . . -0.1(10) ?
C18 C17 C16 C15 . . . . -173.2(7) ?
C11 O1 B4 N3 . . . . -3.6(12) ?
C11 O1 B4 C4 . . . . 175.0(6) ?
C2 N3 B4 O1 . . . . 179.5(7) ?
C12 N3 B4 O1 . . . . -6.3(12) ?
C2 N3 B4 C4 . . . . 0.7(8) ?
C12 N3 B4 C4 . . . . 174.9(6) ?
C3 C4 B4 O1 . . . . -170.9(6) ?
Si04 C4 B4 O1 . . . . -55.7(8) ?
Si05 C4 B4 O1 . . . . 70.8(8) ?
C3 C4 B4 N3 . . . . 8.0(7) ?
Si04 C4 B4 N3 . . . . 123.2(5) ?
Si05 C4 B4 N3 . . . . -110.3(5) ?
N8 C68 B6 C67 . . . . 178.3(6) ?
C69 C68 B6 C67 . . . . 0.9(10) ?
N8 C68 B6 B7 . . . . -3.3(11) ?
C69 C68 B6 B7 . . . . 179.4(6) ?
N6 C67 B6 C68 . . . . -163.4(8) ?
B5 C67 B6 C68 . . . . 16.8(16) ?
N6 C67 B6 B7 . . . . 18.1(13) ?
B5 C67 B6 B7 . . . . -161.8(11) ?
C77 O2 B8 N8 . . . . -8.5(11) ?
C77 O2 B8 C70 . . . . 171.3(6) ?
C68 N8 B8 O2 . . . . -178.2(6) ?
C78 N8 B8 O2 . . . . 5.1(11) ?
C68 N8 B8 C70 . . . . 2.0(8) ?
C78 N8 B8 C70 . . . . -174.7(6) ?
C69 C70 B8 O2 . . . . 168.7(6) ?
Si06 C70 B8 O2 . . . . 52.5(8) ?
Si03 C70 B8 O2 . . . . -74.6(7) ?
C69 C70 B8 N8 . . . . -11.4(7) ?
Si06 C70 B8 N8 . . . . -127.7(5) ?
Si03 C70 B8 N8 . . . . 105.3(5) ?
C12 C13 C14 C15 . . . . 1.1(10) ?
C21 C13 C14 C15 . . . . 178.9(7) ?
C111 C106 C107 C108 . . . . 58.3(7) ?
C105 C106 C107 C108 . . . . -59.8(7) ?
C109 C108 C107 C106 . . . . -59.4(7) ?
C103 C108 C107 C106 . . . . 60.1(7) ?
C13 C14 C15 C16 . . . . -2.2(11) ?
C17 C16 C15 C14 . . . . 1.7(11) ?
C04F C03W C049 C04G . . . . -2.5(16) ?
C04G C03X C04E C04F . . . . 0.9(13) ?
C04M C03X C04E C04F . . . . 178.9(8) ?
C03X C04E C04F C03W . . . . -2.8(14) ?
C049 C03W C04F C04E . . . . 3.4(14) ?
C03W C049 C04G C03X . . . . 0.8(17) ?
C04E C03X C04G C049 . . . . 0.1(14) ?
C04M C03X C04G C049 . . . . -177.9(9) ?
C048 C04J C04K C04O . . . . 0.000000 ?
C04R C04J C04K C04O . . . . 179.6(8) ?
C04J C04K C04O C04L . . . . 0.000000 ?
C04K C04O C04L C04N . . . . 0.000000 ?
C04O C04L C04N C048 . . . . 0.000000 ?
C04L C04N C048 C04J . . . . 0.000000 ?
C04K C04J C048 C04N . . . . 0.000000 ?
C04R C04J C048 C04N . . . . -179.6(8) ?
C127 C126 C1A C1D . . . . -53.0(19) ?
C125 C126 C1A C1D . . . . 129.3(15) ?
C127 C126 C1A C1C . . . . -174.4(14) ?
C125 C126 C1A C1C . . . . 8.(2) ?
C127 C126 C1A C1B . . . . 67.8(18) ?
C125 C126 C1A C1B . . . . -109.8(16) ?



