# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cu_20220602_zh_ny_a2_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2184818'
loop_
_audit_author_name
_audit_author_address
A-two-fifty
;NJUPT
China
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H46 B10 Br N'
_chemical_formula_sum            'C41 H46 B10 Br N'
_chemical_formula_weight         740.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6933(4)
_cell_length_b                   14.2351(5)
_cell_length_c                   14.3558(5)
_cell_angle_alpha                111.2300(10)
_cell_angle_beta                 109.4950(10)
_cell_angle_gamma                102.7280(10)
_cell_volume                     2100.48(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9173
_cell_measurement_temperature    149.00
_cell_measurement_theta_max      68.296
_cell_measurement_theta_min      3.709
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.3825
_exptl_absorpt_correction_T_min  0.1895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1575 before and 0.0885 after correction.
The Ratio of minimum to maximum transmission is 0.4954.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            62101
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.382
_diffrn_reflns_theta_min         3.614
_diffrn_ambient_temperature      149.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7505
_reflns_number_total             7646
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+1.6703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C26(H26), C30(H30), C31(H31),
  C33(H33)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C41(H41A,H41B,H41C)
2.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2A), B3(H3A), B4(H4A), B5(H5A), B6(H6), B7(H7), B8(H8A), B9(H9A),
 B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.22760(2) 1.12695(2) 0.34200(2) 0.02962(10) Uani 1 1 d . . . . .
N1 N 0.63635(17) 0.45406(14) 0.38971(16) 0.0303(4) Uani 1 1 d . . . . .
C1 C 0.5939(2) 0.34202(17) 0.35611(18) 0.0270(4) Uani 1 1 d . . . . .
C2 C 0.4789(2) 0.26169(18) 0.2807(2) 0.0319(5) Uani 1 1 d . . . . .
H2 H 0.415071 0.278231 0.241588 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4609(2) 0.15628(19) 0.2648(2) 0.0343(5) Uani 1 1 d . . . . .
H3 H 0.383094 0.099429 0.213662 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5546(2) 0.13177(18) 0.3222(2) 0.0350(5) Uani 1 1 d . . . . .
H4 H 0.539479 0.058665 0.309213 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6685(2) 0.21187(19) 0.3971(2) 0.0315(5) Uani 1 1 d . . . . .
H5 H 0.731720 0.194416 0.435576 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6897(2) 0.31934(18) 0.41593(18) 0.0263(4) Uani 1 1 d . . . . .
C7 C 0.7933(2) 0.42147(18) 0.48876(18) 0.0267(4) Uani 1 1 d . . . . .
C8 C 0.9123(2) 0.4514(2) 0.56656(19) 0.0326(5) Uani 1 1 d . . . . .
H8 H 0.938466 0.397854 0.579883 0.039 Uiso 1 1 calc R U . . .
C9 C 0.9910(2) 0.5593(2) 0.6236(2) 0.0370(5) Uani 1 1 d . . . . .
H9 H 1.071507 0.580393 0.677530 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9535(2) 0.6386(2) 0.6031(2) 0.0381(5) Uani 1 1 d . . . . .
H10 H 1.009751 0.712284 0.642012 0.046 Uiso 1 1 calc R U . . .
C11 C 0.8361(2) 0.61132(19) 0.5271(2) 0.0339(5) Uani 1 1 d . . . . .
H11 H 0.810580 0.665181 0.513829 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7569(2) 0.50261(18) 0.47094(18) 0.0282(4) Uani 1 1 d . . . . .
C13 C 0.56355(19) 0.50927(16) 0.35383(18) 0.0271(4) Uani 1 1 d . . . . .
C14 C 0.5444(2) 0.58691(18) 0.43039(18) 0.0303(5) Uani 1 1 d . . . . .
H14 H 0.581683 0.605087 0.507382 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4704(2) 0.63866(17) 0.39488(17) 0.0272(4) Uani 1 1 d . . . . .
H15 H 0.457577 0.692016 0.448012 0.033 Uiso 1 1 calc R U . . .
C16 C 0.41506(17) 0.61303(15) 0.28255(16) 0.0203(4) Uani 1 1 d . . . . .
C17 C 0.4356(2) 0.53479(18) 0.20613(18) 0.0298(5) Uani 1 1 d . . . . .
H17 H 0.398491 0.516333 0.129046 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5097(2) 0.48364(18) 0.24171(18) 0.0322(5) Uani 1 1 d . . . . .
H18 H 0.523589 0.430897 0.189044 0.039 Uiso 1 1 calc R U . . .
C19 C 0.32609(17) 0.66067(15) 0.24178(15) 0.0192(4) Uani 1 1 d . . . . .
C20 C 0.37750(16) 0.78594(15) 0.24641(15) 0.0178(4) Uani 1 1 d . . . . .
C21 C 0.50998(16) 0.84482(14) 0.28725(15) 0.0179(4) Uani 1 1 d . . . . .
C22 C 0.58726(17) 0.91523(15) 0.40172(16) 0.0201(4) Uani 1 1 d . . . . .
H22 H 0.556314 0.921878 0.454584 0.024 Uiso 1 1 calc R U . . .
C23 C 0.70864(17) 0.97543(15) 0.43876(15) 0.0205(4) Uani 1 1 d . . . . .
H23 H 0.760346 1.023483 0.516393 0.025 Uiso 1 1 calc R U . . .
C24 C 0.75351(17) 0.96464(15) 0.36125(15) 0.0191(4) Uani 1 1 d . . . . .
C25 C 0.67735(17) 0.89296(15) 0.24684(16) 0.0196(4) Uani 1 1 d . . . . .
C26 C 0.55641(17) 0.83443(15) 0.20960(15) 0.0198(4) Uani 1 1 d . . . . .
H26 H 0.504794 0.787323 0.131771 0.024 Uiso 1 1 calc R U . . .
C27 C 0.74745(17) 0.88813(16) 0.17864(16) 0.0225(4) Uani 1 1 d . . . . .
C28 C 0.87440(17) 0.96878(15) 0.27045(16) 0.0218(4) Uani 1 1 d . . . . .
C29 C 0.87535(17) 1.01464(15) 0.37517(16) 0.0200(4) Uani 1 1 d . . . . .
C30 C 0.98158(17) 1.09443(16) 0.47056(16) 0.0223(4) Uani 1 1 d . . . . .
H30 H 0.982093 1.125879 0.541530 0.027 Uiso 1 1 calc R U . . .
C31 C 1.08629(18) 1.12692(16) 0.45982(17) 0.0238(4) Uani 1 1 d . . . . .
H31 H 1.159564 1.181023 0.523669 0.029 Uiso 1 1 calc R U . . .
C32 C 1.08355(17) 1.07996(16) 0.35516(18) 0.0237(4) Uani 1 1 d . . . . .
C33 C 0.97863(18) 1.00017(16) 0.25890(17) 0.0240(4) Uani 1 1 d . . . . .
H33 H 0.978608 0.968566 0.188169 0.029 Uiso 1 1 calc R U . . .
C34 C 0.74115(18) 0.77050(16) 0.11967(16) 0.0248(4) Uani 1 1 d . . . . .
H34A H 0.655818 0.721795 0.064503 0.030 Uiso 1 1 calc R U . . .
H34B H 0.789026 0.769992 0.077501 0.030 Uiso 1 1 calc R U . . .
C35 C 0.7873(2) 0.72345(17) 0.19772(18) 0.0298(4) Uani 1 1 d . . . . .
H35A H 0.876929 0.759235 0.239114 0.036 Uiso 1 1 calc R U . . .
H35B H 0.755539 0.740874 0.253427 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7506(2) 0.60018(18) 0.13638(19) 0.0311(5) Uani 1 1 d . . . . .
H36A H 0.661026 0.564103 0.098176 0.037 Uiso 1 1 calc R U . . .
H36B H 0.778840 0.582345 0.078062 0.037 Uiso 1 1 calc R U . . .
C37 C 0.8020(3) 0.5547(2) 0.2137(2) 0.0423(6) Uani 1 1 d . . . . .
H37A H 0.774097 0.475201 0.170217 0.063 Uiso 1 1 calc R U . . .
H37B H 0.774437 0.572001 0.271720 0.063 Uiso 1 1 calc R U . . .
H37C H 0.890839 0.587578 0.249281 0.063 Uiso 1 1 calc R U . . .
C38 C 0.70166(18) 0.92728(17) 0.09083(16) 0.0251(4) Uani 1 1 d . . . . .
H38A H 0.754038 0.926674 0.052873 0.030 Uiso 1 1 calc R U . . .
H38B H 0.618427 0.874700 0.033272 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7004(2) 1.04147(18) 0.14015(18) 0.0304(5) Uani 1 1 d . . . . .
H39A H 0.640366 1.039643 0.169893 0.036 Uiso 1 1 calc R U . . .
H39B H 0.781101 1.092312 0.204076 0.036 Uiso 1 1 calc R U . . .
C40 C 0.6702(2) 1.0861(2) 0.0580(2) 0.0376(5) Uani 1 1 d . . . . .
H40A H 0.589447 1.035856 -0.006079 0.045 Uiso 1 1 calc R U . . .
H40B H 0.730511 1.089075 0.028562 0.045 Uiso 1 1 calc R U . . .
C41 C 0.6699(3) 1.1999(2) 0.1119(2) 0.0413(6) Uani 1 1 d . . . . .
H41A H 0.652963 1.226800 0.056768 0.062 Uiso 1 1 calc R U . . .
H41B H 0.749296 1.249621 0.176154 0.062 Uiso 1 1 calc R U . . .
H41C H 0.607124 1.196537 0.137327 0.062 Uiso 1 1 calc R U . . .
B1 B 0.32561(19) 0.77468(17) 0.34048(18) 0.0204(4) Uani 1 1 d . . . . .
H1 H 0.386083 0.812974 0.432723 0.024 Uiso 1 1 calc R U . . .
B2 B 0.2024(2) 0.64486(19) 0.26588(19) 0.0246(5) Uani 1 1 d . . . . .
H2A H 0.180053 0.597508 0.309035 0.030 Uiso 1 1 calc R U . . .
B3 B 0.1873(2) 0.57882(18) 0.12833(18) 0.0230(4) Uani 1 1 d . . . . .
H3A H 0.154835 0.487716 0.080369 0.028 Uiso 1 1 calc R U . . .
B4 B 0.30086(19) 0.66761(17) 0.11885(17) 0.0199(4) Uani 1 1 d . . . . .
H4A H 0.345127 0.635382 0.065711 0.024 Uiso 1 1 calc R U . . .
B5 B 0.2728(2) 0.78869(18) 0.13676(18) 0.0225(4) Uani 1 1 d . . . . .
H5A H 0.296828 0.836254 0.094331 0.027 Uiso 1 1 calc R U . . .
B6 B 0.2877(2) 0.85470(18) 0.27451(19) 0.0226(4) Uani 1 1 d . . . . .
H6 H 0.321541 0.945854 0.323353 0.027 Uiso 1 1 calc R U . . .
B7 B 0.1743(2) 0.7657(2) 0.2848(2) 0.0266(5) Uani 1 1 d . . . . .
H7 H 0.132434 0.798036 0.340314 0.032 Uiso 1 1 calc R U . . .
B8 B 0.0882(2) 0.6450(2) 0.1524(2) 0.0275(5) Uani 1 1 d . . . . .
H8A H -0.010704 0.597920 0.119939 0.033 Uiso 1 1 calc R U . . .
B9 B 0.1501(2) 0.65874(19) 0.06087(19) 0.0252(5) Uani 1 1 d . . . . .
H9A H 0.092743 0.620434 -0.031945 0.030 Uiso 1 1 calc R U . . .
B10 B 0.1412(2) 0.7746(2) 0.1580(2) 0.0274(5) Uani 1 1 d . . . . .
H10A H 0.077318 0.812748 0.129495 0.033 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C32 1.900(2) . ?
N1 C1 1.399(3) . ?
N1 C12 1.392(3) . ?
N1 C13 1.426(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.413(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
C6 C7 1.441(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.409(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C13 C14 1.381(3) . ?
C13 C18 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 C17 1.395(3) . ?
C16 C19 1.504(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.727(2) . ?
C19 B1 1.728(3) . ?
C19 B2 1.702(3) . ?
C19 B3 1.709(3) . ?
C19 B4 1.729(3) . ?
C20 C21 1.496(3) . ?
C20 B1 1.728(3) . ?
C20 B4 1.730(3) . ?
C20 B5 1.708(3) . ?
C20 B6 1.712(3) . ?
C21 C22 1.402(3) . ?
C21 C26 1.403(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 C25 1.402(3) . ?
C24 C29 1.464(3) . ?
C25 C26 1.379(3) . ?
C25 C27 1.522(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.524(3) . ?
C27 C34 1.548(3) . ?
C27 C38 1.549(3) . ?
C28 C29 1.400(3) . ?
C28 C33 1.385(3) . ?
C29 C30 1.396(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C32 C33 1.393(3) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.525(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.523(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.517(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.526(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.513(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.524(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B1 H1 1.1200 . ?
B1 B2 1.784(3) . ?
B1 B6 1.773(3) . ?
B1 B7 1.772(3) . ?
B2 H2A 1.1200 . ?
B2 B3 1.773(3) . ?
B2 B7 1.777(3) . ?
B2 B8 1.785(3) . ?
B3 H3A 1.1200 . ?
B3 B4 1.774(3) . ?
B3 B8 1.780(3) . ?
B3 B9 1.784(3) . ?
B4 H4A 1.1200 . ?
B4 B5 1.782(3) . ?
B4 B9 1.767(3) . ?
B5 H5A 1.1200 . ?
B5 B6 1.776(3) . ?
B5 B9 1.781(3) . ?
B5 B10 1.777(3) . ?
B6 H6 1.1200 . ?
B6 B7 1.781(3) . ?
B6 B10 1.778(3) . ?
B7 H7 1.1200 . ?
B7 B8 1.783(3) . ?
B7 B10 1.784(3) . ?
B8 H8A 1.1200 . ?
B8 B9 1.786(3) . ?
B8 B10 1.780(3) . ?
B9 H9A 1.1200 . ?
B9 B10 1.789(3) . ?
B10 H10A 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C13 124.86(18) . . ?
C12 N1 C1 108.54(17) . . ?
C12 N1 C13 126.34(18) . . ?
N1 C1 C6 108.40(19) . . ?
C2 C1 N1 129.29(19) . . ?
C2 C1 C6 122.28(19) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(2) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 107.16(18) . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 C7 133.9(2) . . ?
C8 C7 C6 134.0(2) . . ?
C8 C7 C12 119.2(2) . . ?
C12 C7 C6 106.84(18) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(2) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C12 117.7(2) . . ?
C12 C11 H11 121.2 . . ?
N1 C12 C7 109.05(19) . . ?
C11 C12 N1 129.0(2) . . ?
C11 C12 C7 122.0(2) . . ?
C14 C13 N1 120.03(19) . . ?
C14 C13 C18 119.75(19) . . ?
C18 C13 N1 120.20(19) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.09(19) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.70(19) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 118.64(18) . . ?
C15 C16 C19 121.01(17) . . ?
C17 C16 C19 120.13(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.59(19) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.2(2) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C16 C19 C20 119.87(15) . . ?
C16 C19 B1 117.80(15) . . ?
C16 C19 B2 120.20(16) . . ?
C16 C19 B3 120.94(15) . . ?
C16 C19 B4 118.99(15) . . ?
C20 C19 B1 60.03(11) . . ?
C20 C19 B4 60.06(11) . . ?
B1 C19 B4 111.38(14) . . ?
B2 C19 C20 110.14(14) . . ?
B2 C19 B1 62.67(12) . . ?
B2 C19 B3 62.62(12) . . ?
B2 C19 B4 113.11(15) . . ?
B3 C19 C20 109.85(14) . . ?
B3 C19 B1 113.43(15) . . ?
B3 C19 B4 62.13(12) . . ?
C19 C20 B1 60.01(11) . . ?
C19 C20 B4 60.03(11) . . ?
C21 C20 C19 119.85(14) . . ?
C21 C20 B1 119.51(15) . . ?
C21 C20 B4 117.28(15) . . ?
C21 C20 B5 120.10(15) . . ?
C21 C20 B6 121.68(15) . . ?
B1 C20 B4 111.33(14) . . ?
B5 C20 C19 109.86(14) . . ?
B5 C20 B1 113.03(15) . . ?
B5 C20 B4 62.44(12) . . ?
B5 C20 B6 62.57(12) . . ?
B6 C20 C19 109.53(14) . . ?
B6 C20 B1 62.04(12) . . ?
B6 C20 B4 113.10(14) . . ?
C22 C21 C20 120.82(17) . . ?
C22 C21 C26 119.41(17) . . ?
C26 C21 C20 119.67(16) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.76(18) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.34(17) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.26(17) . . ?
C23 C24 C29 131.53(17) . . ?
C25 C24 C29 108.19(17) . . ?
C24 C25 C27 111.24(16) . . ?
C26 C25 C24 120.54(18) . . ?
C26 C25 C27 128.16(17) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.67(17) . . ?
C25 C26 H26 120.2 . . ?
C25 C27 C28 100.90(15) . . ?
C25 C27 C34 110.12(16) . . ?
C25 C27 C38 112.74(16) . . ?
C28 C27 C34 112.71(16) . . ?
C28 C27 C38 110.26(16) . . ?
C34 C27 C38 109.89(16) . . ?
C29 C28 C27 111.02(17) . . ?
C33 C28 C27 127.88(18) . . ?
C33 C28 C29 121.06(18) . . ?
C28 C29 C24 108.55(16) . . ?
C30 C29 C24 130.84(18) . . ?
C30 C29 C28 120.61(18) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.80(19) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.69(18) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 Br1 118.99(15) . . ?
C31 C32 C33 122.49(18) . . ?
C33 C32 Br1 118.52(16) . . ?
C28 C33 C32 117.35(18) . . ?
C28 C33 H33 121.3 . . ?
C32 C33 H33 121.3 . . ?
C27 C34 H34A 108.5 . . ?
C27 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 C27 115.07(16) . . ?
C35 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 113.29(17) . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 C35 113.02(19) . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 C38 H38A 108.7 . . ?
C27 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C27 114.02(16) . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 C38 114.51(18) . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C39 C40 C41 112.1(2) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C19 B1 C20 59.96(11) . . ?
C19 B1 H1 123.4 . . ?
C19 B1 B2 57.96(11) . . ?
C19 B1 B6 106.71(15) . . ?
C19 B1 B7 105.16(15) . . ?
C20 B1 H1 123.1 . . ?
C20 B1 B2 106.34(14) . . ?
C20 B1 B6 58.54(11) . . ?
C20 B1 B7 105.63(15) . . ?
B2 B1 H1 122.1 . . ?
B6 B1 H1 121.6 . . ?
B6 B1 B2 108.43(15) . . ?
B7 B1 H1 122.9 . . ?
B7 B1 B2 59.98(13) . . ?
B7 B1 B6 60.32(13) . . ?
C19 B2 B1 59.37(12) . . ?
C19 B2 H2A 123.7 . . ?
C19 B2 B3 58.88(12) . . ?
C19 B2 B7 106.01(16) . . ?
C19 B2 B8 105.70(16) . . ?
B1 B2 H2A 121.8 . . ?
B1 B2 B8 107.56(16) . . ?
B3 B2 B1 107.77(15) . . ?
B3 B2 H2A 121.6 . . ?
B3 B2 B7 108.13(16) . . ?
B3 B2 B8 60.03(13) . . ?
B7 B2 B1 59.66(12) . . ?
B7 B2 H2A 122.0 . . ?
B7 B2 B8 60.08(13) . . ?
B8 B2 H2A 122.3 . . ?
C19 B3 B2 58.51(12) . . ?
C19 B3 H3A 123.8 . . ?
C19 B3 B4 59.49(11) . . ?
C19 B3 B8 105.64(15) . . ?
C19 B3 B9 105.98(15) . . ?
B2 B3 H3A 121.6 . . ?
B2 B3 B4 107.67(15) . . ?
B2 B3 B8 60.33(13) . . ?
B2 B3 B9 108.34(16) . . ?
B4 B3 H3A 121.8 . . ?
B4 B3 B8 107.58(16) . . ?
B4 B3 B9 59.56(12) . . ?
B8 B3 H3A 122.2 . . ?
B8 B3 B9 60.15(13) . . ?
B9 B3 H3A 122.0 . . ?
C19 B4 C20 59.91(11) . . ?
C19 B4 B3 58.38(11) . . ?
C19 B4 H4A 123.2 . . ?
C19 B4 B5 106.40(14) . . ?
C19 B4 B9 105.86(15) . . ?
C20 B4 B3 106.75(15) . . ?
C20 B4 H4A 123.1 . . ?
C20 B4 B5 58.19(11) . . ?
C20 B4 B9 105.75(15) . . ?
B3 B4 H4A 121.7 . . ?
B3 B4 B5 108.60(16) . . ?
B5 B4 H4A 122.0 . . ?
B9 B4 B3 60.51(13) . . ?
B9 B4 H4A 122.5 . . ?
B9 B4 B5 60.23(12) . . ?
C20 B5 B4 59.38(11) . . ?
C20 B5 H5A 123.6 . . ?
C20 B5 B6 58.83(11) . . ?
C20 B5 B9 106.09(15) . . ?
C20 B5 B10 105.80(15) . . ?
B4 B5 H5A 122.0 . . ?
B6 B5 B4 107.64(15) . . ?
B6 B5 H5A 121.6 . . ?
B6 B5 B9 108.37(16) . . ?
B6 B5 B10 60.07(13) . . ?
B9 B5 B4 59.48(12) . . ?
B9 B5 H5A 121.9 . . ?
B10 B5 B4 107.54(16) . . ?
B10 B5 H5A 122.2 . . ?
B10 B5 B9 60.37(13) . . ?
C20 B6 B1 59.42(11) . . ?
C20 B6 B5 58.60(11) . . ?
C20 B6 H6 123.8 . . ?
C20 B6 B7 105.91(15) . . ?
C20 B6 B10 105.56(15) . . ?
B1 B6 B5 107.71(15) . . ?
B1 B6 H6 121.6 . . ?
B1 B6 B7 59.80(13) . . ?
B1 B6 B10 107.86(16) . . ?
B5 B6 H6 121.8 . . ?
B5 B6 B7 107.98(16) . . ?
B5 B6 B10 59.99(13) . . ?
B7 B6 H6 122.1 . . ?
B10 B6 H6 122.2 . . ?
B10 B6 B7 60.15(13) . . ?
B1 B7 B2 60.36(12) . . ?
B1 B7 B6 59.89(12) . . ?
B1 B7 H7 121.7 . . ?
B1 B7 B8 108.18(16) . . ?
B1 B7 B10 107.71(16) . . ?
B2 B7 B6 108.39(16) . . ?
B2 B7 H7 121.3 . . ?
B2 B7 B8 60.17(13) . . ?
B2 B7 B10 108.10(16) . . ?
B6 B7 H7 121.7 . . ?
B6 B7 B8 107.99(17) . . ?
B6 B7 B10 59.86(13) . . ?
B8 B7 H7 121.7 . . ?
B8 B7 B10 59.88(14) . . ?
B10 B7 H7 121.9 . . ?
B2 B8 H8A 122.0 . . ?
B2 B8 B9 107.72(16) . . ?
B3 B8 B2 59.64(13) . . ?
B3 B8 B7 107.57(16) . . ?
B3 B8 H8A 121.9 . . ?
B3 B8 B9 60.06(13) . . ?
B3 B8 B10 108.19(16) . . ?
B7 B8 B2 59.75(13) . . ?
B7 B8 H8A 121.9 . . ?
B7 B8 B9 107.97(16) . . ?
B9 B8 H8A 121.7 . . ?
B10 B8 B2 107.92(16) . . ?
B10 B8 B7 60.07(13) . . ?
B10 B8 H8A 121.5 . . ?
B10 B8 B9 60.21(14) . . ?
B3 B9 B8 59.79(13) . . ?
B3 B9 H9A 121.8 . . ?
B3 B9 B10 107.59(16) . . ?
B4 B9 B3 59.93(12) . . ?
B4 B9 B5 60.29(12) . . ?
B4 B9 B8 107.59(16) . . ?
B4 B9 H9A 121.8 . . ?
B4 B9 B10 107.66(15) . . ?
B5 B9 B3 108.20(15) . . ?
B5 B9 B8 107.68(16) . . ?
B5 B9 H9A 121.6 . . ?
B5 B9 B10 59.71(13) . . ?
B8 B9 H9A 122.1 . . ?
B8 B9 B10 59.73(14) . . ?
B10 B9 H9A 122.1 . . ?
B5 B10 B6 59.94(12) . . ?
B5 B10 B7 107.82(15) . . ?
B5 B10 B8 108.10(16) . . ?
B5 B10 B9 59.92(13) . . ?
B5 B10 H10A 121.8 . . ?
B6 B10 B7 59.99(13) . . ?
B6 B10 B8 108.23(16) . . ?
B6 B10 B9 107.91(15) . . ?
B6 B10 H10A 121.7 . . ?
B7 B10 B9 107.83(16) . . ?
B7 B10 H10A 121.8 . . ?
B8 B10 B7 60.05(14) . . ?
B8 B10 B9 60.05(13) . . ?
B8 B10 H10A 121.5 . . ?
B9 B10 H10A 121.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C32 C33 C28 -178.88(14) . . . . ?
N1 C1 C2 C3 -178.6(2) . . . . ?
N1 C1 C6 C5 179.38(19) . . . . ?
N1 C1 C6 C7 0.4(2) . . . . ?
N1 C13 C14 C15 -178.1(2) . . . . ?
N1 C13 C18 C17 177.9(2) . . . . ?
C1 N1 C12 C7 1.0(2) . . . . ?
C1 N1 C12 C11 179.1(2) . . . . ?
C1 N1 C13 C14 114.9(2) . . . . ?
C1 N1 C13 C18 -63.8(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C6 C7 C8 -179.9(2) . . . . ?
C1 C6 C7 C12 0.2(2) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C1 C6 C7 -177.9(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C4 C5 C6 C7 177.8(2) . . . . ?
C5 C6 C7 C8 1.4(4) . . . . ?
C5 C6 C7 C12 -178.6(2) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C6 C7 C12 N1 -0.7(2) . . . . ?
C6 C7 C12 C11 -179.0(2) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C8 C7 C12 N1 179.31(19) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
C8 C9 C10 C11 1.5(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 N1 -178.5(2) . . . . ?
C10 C11 C12 C7 -0.6(3) . . . . ?
C12 N1 C1 C2 177.3(2) . . . . ?
C12 N1 C1 C6 -0.9(2) . . . . ?
C12 N1 C13 C14 -58.5(3) . . . . ?
C12 N1 C13 C18 122.8(2) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
C13 N1 C1 C2 2.9(4) . . . . ?
C13 N1 C1 C6 -175.3(2) . . . . ?
C13 N1 C12 C7 175.3(2) . . . . ?
C13 N1 C12 C11 -6.6(4) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C13 C18 C17 -0.8(4) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C14 C15 C16 C19 174.29(19) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C15 C16 C19 C20 87.2(2) . . . . ?
C15 C16 C19 B1 17.6(3) . . . . ?
C15 C16 C19 B2 -55.3(2) . . . . ?
C15 C16 C19 B3 -129.6(2) . . . . ?
C15 C16 C19 B4 157.36(18) . . . . ?
C16 C17 C18 C13 0.5(4) . . . . ?
C16 C19 C20 C21 2.1(2) . . . . ?
C16 C19 C20 B1 -106.83(18) . . . . ?
C16 C19 C20 B4 108.32(18) . . . . ?
C16 C19 C20 B5 147.40(17) . . . . ?
C16 C19 C20 B6 -145.66(16) . . . . ?
C16 C19 B1 C20 110.24(17) . . . . ?
C16 C19 B1 B2 -111.57(18) . . . . ?
C16 C19 B1 B6 146.81(16) . . . . ?
C16 C19 B1 B7 -150.22(16) . . . . ?
C16 C19 B2 B1 107.86(18) . . . . ?
C16 C19 B2 B3 -111.62(18) . . . . ?
C16 C19 B2 B7 146.54(17) . . . . ?
C16 C19 B2 B8 -150.74(17) . . . . ?
C16 C19 B3 B2 110.48(19) . . . . ?
C16 C19 B3 B4 -108.80(19) . . . . ?
C16 C19 B3 B8 149.72(17) . . . . ?
C16 C19 B3 B9 -147.50(17) . . . . ?
C16 C19 B4 C20 -109.76(17) . . . . ?
C16 C19 B4 B3 111.83(18) . . . . ?
C16 C19 B4 B5 -146.09(16) . . . . ?
C16 C19 B4 B9 150.94(16) . . . . ?
C17 C16 C19 C20 -98.3(2) . . . . ?
C17 C16 C19 B1 -167.90(18) . . . . ?
C17 C16 C19 B2 119.2(2) . . . . ?
C17 C16 C19 B3 44.9(3) . . . . ?
C17 C16 C19 B4 -28.1(3) . . . . ?
C18 C13 C14 C15 0.5(3) . . . . ?
C19 C16 C17 C18 -174.6(2) . . . . ?
C19 C20 C21 C22 -87.6(2) . . . . ?
C19 C20 C21 C26 96.1(2) . . . . ?
C19 C20 B1 B2 -36.08(13) . . . . ?
C19 C20 B1 B6 -138.01(15) . . . . ?
C19 C20 B1 B7 -98.73(15) . . . . ?
C19 C20 B4 B3 36.18(13) . . . . ?
C19 C20 B4 B5 138.02(15) . . . . ?
C19 C20 B4 B9 99.48(16) . . . . ?
C19 C20 B5 B4 -38.03(14) . . . . ?
C19 C20 B5 B6 102.30(16) . . . . ?
C19 C20 B5 B9 0.25(19) . . . . ?
C19 C20 B5 B10 63.30(18) . . . . ?
C19 C20 B6 B1 37.94(13) . . . . ?
C19 C20 B6 B5 -102.83(15) . . . . ?
C19 C20 B6 B7 -1.17(19) . . . . ?
C19 C20 B6 B10 -63.91(18) . . . . ?
C19 B1 B2 B3 -34.86(14) . . . . ?
C19 B1 B2 B7 -135.88(16) . . . . ?
C19 B1 B2 B8 -98.19(16) . . . . ?
C19 B1 B6 C20 -37.20(13) . . . . ?
C19 B1 B6 B5 -2.67(19) . . . . ?
C19 B1 B6 B7 98.23(16) . . . . ?
C19 B1 B6 B10 60.67(19) . . . . ?
C19 B1 B7 B2 37.69(14) . . . . ?
C19 B1 B7 B6 -100.86(16) . . . . ?
C19 B1 B7 B8 -0.2(2) . . . . ?
C19 B1 B7 B10 -63.47(19) . . . . ?
C19 B2 B3 B4 -34.92(14) . . . . ?
C19 B2 B3 B8 -135.48(16) . . . . ?
C19 B2 B3 B9 -97.88(16) . . . . ?
C19 B2 B7 B1 -38.55(14) . . . . ?
C19 B2 B7 B6 -1.4(2) . . . . ?
C19 B2 B7 B8 99.19(16) . . . . ?
C19 B2 B7 B10 61.94(19) . . . . ?
C19 B2 B8 B3 38.57(14) . . . . ?
C19 B2 B8 B7 -99.71(17) . . . . ?
C19 B2 B8 B9 1.2(2) . . . . ?
C19 B2 B8 B10 -62.43(19) . . . . ?
C19 B3 B4 C20 -36.85(13) . . . . ?
C19 B3 B4 B5 -98.20(15) . . . . ?
C19 B3 B4 B9 -135.80(16) . . . . ?
C19 B3 B8 B2 -38.38(14) . . . . ?
C19 B3 B8 B7 -1.3(2) . . . . ?
C19 B3 B8 B9 99.73(16) . . . . ?
C19 B3 B8 B10 62.17(19) . . . . ?
C19 B3 B9 B4 38.67(14) . . . . ?
C19 B3 B9 B5 1.1(2) . . . . ?
C19 B3 B9 B8 -99.15(16) . . . . ?
C19 B3 B9 B10 -61.95(19) . . . . ?
C19 B4 B5 C20 37.10(13) . . . . ?
C19 B4 B5 B6 2.13(19) . . . . ?
C19 B4 B5 B9 -99.20(16) . . . . ?
C19 B4 B5 B10 -61.22(18) . . . . ?
C19 B4 B9 B3 -38.11(14) . . . . ?
C19 B4 B9 B5 100.11(15) . . . . ?
C19 B4 B9 B8 -0.6(2) . . . . ?
C19 B4 B9 B10 62.39(19) . . . . ?
C20 C19 B1 B2 138.19(15) . . . . ?
C20 C19 B1 B6 36.57(13) . . . . ?
C20 C19 B1 B7 99.54(16) . . . . ?
C20 C19 B2 B1 -37.96(14) . . . . ?
C20 C19 B2 B3 102.56(15) . . . . ?
C20 C19 B2 B7 0.73(19) . . . . ?
C20 C19 B2 B8 63.44(18) . . . . ?
C20 C19 B3 B2 -103.01(16) . . . . ?
C20 C19 B3 B4 37.70(14) . . . . ?
C20 C19 B3 B8 -63.77(18) . . . . ?
C20 C19 B3 B9 -0.99(19) . . . . ?
C20 C19 B4 B3 -138.41(15) . . . . ?
C20 C19 B4 B5 -36.33(13) . . . . ?
C20 C19 B4 B9 -99.30(15) . . . . ?
C20 C21 C22 C23 -175.70(16) . . . . ?
C20 C21 C26 C25 176.79(16) . . . . ?
C20 B1 B2 C19 36.97(13) . . . . ?
C20 B1 B2 B3 2.1(2) . . . . ?
C20 B1 B2 B7 -98.91(16) . . . . ?
C20 B1 B2 B8 -61.23(18) . . . . ?
C20 B1 B6 B5 34.53(14) . . . . ?
C20 B1 B6 B7 135.43(16) . . . . ?
C20 B1 B6 B10 97.87(16) . . . . ?
C20 B1 B7 B2 100.12(16) . . . . ?
C20 B1 B7 B6 -38.43(14) . . . . ?
C20 B1 B7 B8 62.24(19) . . . . ?
C20 B1 B7 B10 -1.0(2) . . . . ?
C20 B4 B5 B6 -34.97(14) . . . . ?
C20 B4 B5 B9 -136.30(16) . . . . ?
C20 B4 B5 B10 -98.32(16) . . . . ?
C20 B4 B9 B3 -100.63(16) . . . . ?
C20 B4 B9 B5 37.59(14) . . . . ?
C20 B4 B9 B8 -63.13(19) . . . . ?
C20 B4 B9 B10 -0.1(2) . . . . ?
C20 B5 B6 B1 -34.87(14) . . . . ?
C20 B5 B6 B7 -98.02(16) . . . . ?
C20 B5 B6 B10 -135.67(16) . . . . ?
C20 B5 B9 B3 -0.9(2) . . . . ?
C20 B5 B9 B4 -38.23(14) . . . . ?
C20 B5 B9 B8 62.33(19) . . . . ?
C20 B5 B9 B10 99.31(17) . . . . ?
C20 B5 B10 B6 38.41(14) . . . . ?
C20 B5 B10 B7 0.9(2) . . . . ?
C20 B5 B10 B8 -62.60(19) . . . . ?
C20 B5 B10 B9 -99.82(16) . . . . ?
C20 B6 B7 B1 38.92(14) . . . . ?
C20 B6 B7 B2 1.6(2) . . . . ?
C20 B6 B7 B8 -62.08(19) . . . . ?
C20 B6 B7 B10 -99.09(16) . . . . ?
C20 B6 B10 B5 -38.25(14) . . . . ?
C20 B6 B10 B7 99.69(16) . . . . ?
C20 B6 B10 B8 62.6(2) . . . . ?
C20 B6 B10 B9 -1.0(2) . . . . ?
C21 C20 B1 C19 -109.49(17) . . . . ?
C21 C20 B1 B2 -145.56(16) . . . . ?
C21 C20 B1 B6 112.50(18) . . . . ?
C21 C20 B1 B7 151.78(16) . . . . ?
C21 C20 B4 C19 110.43(17) . . . . ?
C21 C20 B4 B3 146.60(16) . . . . ?
C21 C20 B4 B5 -111.55(18) . . . . ?
C21 C20 B4 B9 -150.09(16) . . . . ?
C21 C20 B5 B4 107.16(18) . . . . ?
C21 C20 B5 B6 -112.52(18) . . . . ?
C21 C20 B5 B9 145.43(17) . . . . ?
C21 C20 B5 B10 -151.52(16) . . . . ?
C21 C20 B6 B1 -109.14(18) . . . . ?
C21 C20 B6 B5 110.10(19) . . . . ?
C21 C20 B6 B7 -148.24(17) . . . . ?
C21 C20 B6 B10 149.01(17) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C22 C23 C24 C29 -178.55(18) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C23 C24 C25 C27 -175.91(17) . . . . ?
C23 C24 C29 C28 174.89(19) . . . . ?
C23 C24 C29 C30 -5.1(3) . . . . ?
C24 C25 C26 C21 -1.5(3) . . . . ?
C24 C25 C27 C28 -0.8(2) . . . . ?
C24 C25 C27 C34 118.48(17) . . . . ?
C24 C25 C27 C38 -118.40(18) . . . . ?
C24 C29 C30 C31 179.61(18) . . . . ?
C25 C24 C29 C28 -3.3(2) . . . . ?
C25 C24 C29 C30 176.71(19) . . . . ?
C25 C27 C28 C29 -1.3(2) . . . . ?
C25 C27 C28 C33 -179.08(19) . . . . ?
C25 C27 C34 C35 -56.9(2) . . . . ?
C25 C27 C38 C39 54.9(2) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
C26 C25 C27 C28 -178.13(18) . . . . ?
C26 C25 C27 C34 -58.8(2) . . . . ?
C26 C25 C27 C38 64.3(3) . . . . ?
C27 C25 C26 C21 175.56(18) . . . . ?
C27 C28 C29 C24 2.8(2) . . . . ?
C27 C28 C29 C30 -177.19(17) . . . . ?
C27 C28 C33 C32 176.80(18) . . . . ?
C27 C34 C35 C36 165.23(18) . . . . ?
C27 C38 C39 C40 173.07(19) . . . . ?
C28 C27 C34 C35 54.9(2) . . . . ?
C28 C27 C38 C39 -57.0(2) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C24 C25 C26 -179.96(16) . . . . ?
C29 C24 C25 C27 2.5(2) . . . . ?
C29 C28 C33 C32 -0.8(3) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 Br1 179.25(14) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C31 C32 C33 C28 0.5(3) . . . . ?
C33 C28 C29 C24 -179.21(17) . . . . ?
C33 C28 C29 C30 0.8(3) . . . . ?
C34 C27 C28 C29 -118.67(18) . . . . ?
C34 C27 C28 C33 63.5(3) . . . . ?
C34 C27 C38 C39 178.14(17) . . . . ?
C34 C35 C36 C37 177.1(2) . . . . ?
C38 C27 C28 C29 118.13(18) . . . . ?
C38 C27 C28 C33 -59.7(3) . . . . ?
C38 C27 C34 C35 178.34(17) . . . . ?
C38 C39 C40 C41 179.8(2) . . . . ?
B1 C19 C20 C21 108.95(18) . . . . ?
B1 C19 C20 B4 -144.85(15) . . . . ?
B1 C19 C20 B5 -105.77(16) . . . . ?
B1 C19 C20 B6 -38.82(14) . . . . ?
B1 C19 B2 B3 140.52(16) . . . . ?
B1 C19 B2 B7 38.69(14) . . . . ?
B1 C19 B2 B8 101.40(17) . . . . ?
B1 C19 B3 B2 -38.00(15) . . . . ?
B1 C19 B3 B4 102.72(16) . . . . ?
B1 C19 B3 B8 1.2(2) . . . . ?
B1 C19 B3 B9 64.02(19) . . . . ?
B1 C19 B4 C20 32.38(14) . . . . ?
B1 C19 B4 B3 -106.03(16) . . . . ?
B1 C19 B4 B5 -3.95(19) . . . . ?
B1 C19 B4 B9 -66.92(18) . . . . ?
B1 C20 C21 C22 -17.3(2) . . . . ?
B1 C20 C21 C26 166.34(16) . . . . ?
B1 C20 B4 C19 -32.37(14) . . . . ?
B1 C20 B4 B3 3.81(19) . . . . ?
B1 C20 B4 B5 105.66(16) . . . . ?
B1 C20 B4 B9 67.11(18) . . . . ?
B1 C20 B5 B4 -102.95(16) . . . . ?
B1 C20 B5 B6 37.38(15) . . . . ?
B1 C20 B5 B9 -64.67(19) . . . . ?
B1 C20 B5 B10 -1.6(2) . . . . ?
B1 C20 B6 B5 -140.76(16) . . . . ?
B1 C20 B6 B7 -39.10(14) . . . . ?
B1 C20 B6 B10 -101.85(17) . . . . ?
B1 B2 B3 C19 35.07(14) . . . . ?
B1 B2 B3 B4 0.1(2) . . . . ?
B1 B2 B3 B8 -100.42(18) . . . . ?
B1 B2 B3 B9 -62.81(19) . . . . ?
B1 B2 B7 B6 37.11(14) . . . . ?
B1 B2 B7 B8 137.74(17) . . . . ?
B1 B2 B7 B10 100.49(17) . . . . ?
B1 B2 B8 B3 100.79(16) . . . . ?
B1 B2 B8 B7 -37.50(15) . . . . ?
B1 B2 B8 B9 63.38(19) . . . . ?
B1 B2 B8 B10 -0.2(2) . . . . ?
B1 B6 B7 B2 -37.32(15) . . . . ?
B1 B6 B7 B8 -101.01(17) . . . . ?
B1 B6 B7 B10 -138.01(16) . . . . ?
B1 B6 B10 B5 -100.54(16) . . . . ?
B1 B6 B10 B7 37.40(15) . . . . ?
B1 B6 B10 B8 0.3(2) . . . . ?
B1 B6 B10 B9 -63.3(2) . . . . ?
B1 B7 B8 B2 37.96(15) . . . . ?
B1 B7 B8 B3 0.9(2) . . . . ?
B1 B7 B8 B9 -62.5(2) . . . . ?
B1 B7 B8 B10 -100.34(18) . . . . ?
B1 B7 B10 B5 0.1(2) . . . . ?
B1 B7 B10 B6 -37.40(14) . . . . ?
B1 B7 B10 B8 101.15(17) . . . . ?
B1 B7 B10 B9 63.4(2) . . . . ?
B2 C19 C20 C21 148.05(16) . . . . ?
B2 C19 C20 B1 39.11(14) . . . . ?
B2 C19 C20 B4 -105.74(16) . . . . ?
B2 C19 C20 B5 -66.66(18) . . . . ?
B2 C19 C20 B6 0.28(19) . . . . ?
B2 C19 B1 C20 -138.19(15) . . . . ?
B2 C19 B1 B6 -101.63(16) . . . . ?
B2 C19 B1 B7 -38.65(15) . . . . ?
B2 C19 B3 B4 140.72(16) . . . . ?
B2 C19 B3 B8 39.24(15) . . . . ?
B2 C19 B3 B9 102.02(17) . . . . ?
B2 C19 B4 C20 100.73(16) . . . . ?
B2 C19 B4 B3 -37.68(15) . . . . ?
B2 C19 B4 B5 64.40(19) . . . . ?
B2 C19 B4 B9 1.4(2) . . . . ?
B2 B1 B6 C20 -98.26(16) . . . . ?
B2 B1 B6 B5 -63.73(19) . . . . ?
B2 B1 B6 B7 37.17(15) . . . . ?
B2 B1 B6 B10 -0.4(2) . . . . ?
B2 B1 B7 B6 -138.55(16) . . . . ?
B2 B1 B7 B8 -37.88(16) . . . . ?
B2 B1 B7 B10 -101.16(17) . . . . ?
B2 B3 B4 C19 34.51(14) . . . . ?
B2 B3 B4 C20 -2.3(2) . . . . ?
B2 B3 B4 B5 -63.68(19) . . . . ?
B2 B3 B4 B9 -101.29(17) . . . . ?
B2 B3 B8 B7 37.08(16) . . . . ?
B2 B3 B8 B9 138.11(16) . . . . ?
B2 B3 B8 B10 100.54(17) . . . . ?
B2 B3 B9 B4 100.14(16) . . . . ?
B2 B3 B9 B5 62.6(2) . . . . ?
B2 B3 B9 B8 -37.68(15) . . . . ?
B2 B3 B9 B10 -0.5(2) . . . . ?
B2 B7 B8 B3 -37.04(15) . . . . ?
B2 B7 B8 B9 -100.44(17) . . . . ?
B2 B7 B8 B10 -138.31(16) . . . . ?
B2 B7 B10 B5 -63.7(2) . . . . ?
B2 B7 B10 B6 -101.18(17) . . . . ?
B2 B7 B10 B8 37.38(15) . . . . ?
B2 B7 B10 B9 -0.4(2) . . . . ?
B2 B8 B9 B3 37.22(15) . . . . ?
B2 B8 B9 B4 -0.3(2) . . . . ?
B2 B8 B9 B5 -63.9(2) . . . . ?
B2 B8 B9 B10 -100.91(17) . . . . ?
B2 B8 B10 B5 63.4(2) . . . . ?
B2 B8 B10 B6 0.0(2) . . . . ?
B2 B8 B10 B7 -37.15(15) . . . . ?
B2 B8 B10 B9 100.57(17) . . . . ?
B3 C19 C20 C21 -144.80(16) . . . . ?
B3 C19 C20 B1 106.25(16) . . . . ?
B3 C19 C20 B4 -38.60(14) . . . . ?
B3 C19 C20 B5 0.48(19) . . . . ?
B3 C19 C20 B6 67.43(18) . . . . ?
B3 C19 B1 C20 -100.22(16) . . . . ?
B3 C19 B1 B2 37.98(15) . . . . ?
B3 C19 B1 B6 -63.65(19) . . . . ?
B3 C19 B1 B7 -0.7(2) . . . . ?
B3 C19 B2 B1 -140.52(16) . . . . ?
B3 C19 B2 B7 -101.83(17) . . . . ?
B3 C19 B2 B8 -39.12(15) . . . . ?
B3 C19 B4 C20 138.41(15) . . . . ?
B3 C19 B4 B5 102.08(16) . . . . ?
B3 C19 B4 B9 39.11(14) . . . . ?
B3 B2 B7 B1 -100.40(16) . . . . ?
B3 B2 B7 B6 -63.29(19) . . . . ?
B3 B2 B7 B8 37.34(15) . . . . ?
B3 B2 B7 B10 0.1(2) . . . . ?
B3 B2 B8 B7 -138.28(17) . . . . ?
B3 B2 B8 B9 -37.40(15) . . . . ?
B3 B2 B8 B10 -100.99(18) . . . . ?
B3 B4 B5 C20 98.57(16) . . . . ?
B3 B4 B5 B6 63.60(18) . . . . ?
B3 B4 B5 B9 -37.73(15) . . . . ?
B3 B4 B5 B10 0.25(19) . . . . ?
B3 B4 B9 B5 138.22(16) . . . . ?
B3 B4 B9 B8 37.50(15) . . . . ?
B3 B4 B9 B10 100.50(18) . . . . ?
B3 B8 B9 B4 -37.56(14) . . . . ?
B3 B8 B9 B5 -101.17(16) . . . . ?
B3 B8 B9 B10 -138.14(16) . . . . ?
B3 B8 B10 B5 0.3(2) . . . . ?
B3 B8 B10 B6 -63.1(2) . . . . ?
B3 B8 B10 B7 -100.22(17) . . . . ?
B3 B8 B10 B9 37.49(15) . . . . ?
B3 B9 B10 B5 101.20(16) . . . . ?
B3 B9 B10 B6 63.9(2) . . . . ?
B3 B9 B10 B7 0.5(2) . . . . ?
B3 B9 B10 B8 -37.23(15) . . . . ?
B4 C19 C20 C21 -106.20(18) . . . . ?
B4 C19 C20 B1 144.85(15) . . . . ?
B4 C19 C20 B5 39.08(14) . . . . ?
B4 C19 C20 B6 106.03(15) . . . . ?
B4 C19 B1 C20 -32.40(14) . . . . ?
B4 C19 B1 B2 105.79(16) . . . . ?
B4 C19 B1 B6 4.17(19) . . . . ?
B4 C19 B1 B7 67.15(18) . . . . ?
B4 C19 B2 B1 -103.04(16) . . . . ?
B4 C19 B2 B3 37.48(15) . . . . ?
B4 C19 B2 B7 -64.35(19) . . . . ?
B4 C19 B2 B8 -1.6(2) . . . . ?
B4 C19 B3 B2 -140.72(16) . . . . ?
B4 C19 B3 B8 -101.48(17) . . . . ?
B4 C19 B3 B9 -38.70(14) . . . . ?
B4 C20 C21 C22 -156.99(16) . . . . ?
B4 C20 C21 C26 26.7(2) . . . . ?
B4 C20 B1 C19 32.37(14) . . . . ?
B4 C20 B1 B2 -3.70(19) . . . . ?
B4 C20 B1 B6 -105.64(16) . . . . ?
B4 C20 B1 B7 -66.36(18) . . . . ?
B4 C20 B5 B6 140.33(16) . . . . ?
B4 C20 B5 B9 38.27(14) . . . . ?
B4 C20 B5 B10 101.33(16) . . . . ?
B4 C20 B6 B1 102.79(16) . . . . ?
B4 C20 B6 B5 -37.97(15) . . . . ?
B4 C20 B6 B7 63.68(19) . . . . ?
B4 C20 B6 B10 0.9(2) . . . . ?
B4 B3 B8 B2 -100.71(16) . . . . ?
B4 B3 B8 B7 -63.6(2) . . . . ?
B4 B3 B8 B9 37.39(14) . . . . ?
B4 B3 B8 B10 -0.2(2) . . . . ?
B4 B3 B9 B5 -37.53(15) . . . . ?
B4 B3 B9 B8 -137.82(16) . . . . ?
B4 B3 B9 B10 -100.61(17) . . . . ?
B4 B5 B6 C20 35.20(14) . . . . ?
B4 B5 B6 B1 0.3(2) . . . . ?
B4 B5 B6 B7 -62.82(19) . . . . ?
B4 B5 B6 B10 -100.47(17) . . . . ?
B4 B5 B9 B3 37.37(15) . . . . ?
B4 B5 B9 B8 100.56(17) . . . . ?
B4 B5 B9 B10 137.54(16) . . . . ?
B4 B5 B10 B6 100.65(16) . . . . ?
B4 B5 B10 B7 63.11(19) . . . . ?
B4 B5 B10 B8 -0.4(2) . . . . ?
B4 B5 B10 B9 -37.58(14) . . . . ?
B4 B9 B10 B5 37.98(15) . . . . ?
B4 B9 B10 B6 0.7(2) . . . . ?
B4 B9 B10 B7 -62.7(2) . . . . ?
B4 B9 B10 B8 -100.45(17) . . . . ?
B5 C20 C21 C22 130.64(18) . . . . ?
B5 C20 C21 C26 -45.7(2) . . . . ?
B5 C20 B1 C19 100.42(16) . . . . ?
B5 C20 B1 B2 64.35(19) . . . . ?
B5 C20 B1 B6 -37.59(15) . . . . ?
B5 C20 B1 B7 1.7(2) . . . . ?
B5 C20 B4 C19 -138.02(15) . . . . ?
B5 C20 B4 B3 -101.84(16) . . . . ?
B5 C20 B4 B9 -38.54(15) . . . . ?
B5 C20 B6 B1 140.76(16) . . . . ?
B5 C20 B6 B7 101.66(16) . . . . ?
B5 C20 B6 B10 38.91(15) . . . . ?
B5 B4 B9 B3 -138.22(16) . . . . ?
B5 B4 B9 B8 -100.72(17) . . . . ?
B5 B4 B9 B10 -37.72(15) . . . . ?
B5 B6 B7 B1 100.43(16) . . . . ?
B5 B6 B7 B2 63.12(19) . . . . ?
B5 B6 B7 B8 -0.6(2) . . . . ?
B5 B6 B7 B10 -37.58(15) . . . . ?
B5 B6 B10 B7 137.94(16) . . . . ?
B5 B6 B10 B8 100.80(17) . . . . ?
B5 B6 B10 B9 37.28(15) . . . . ?
B5 B9 B10 B6 -37.29(15) . . . . ?
B5 B9 B10 B7 -100.67(17) . . . . ?
B5 B9 B10 B8 -138.43(16) . . . . ?
B6 C20 C21 C22 56.2(2) . . . . ?
B6 C20 C21 C26 -120.15(19) . . . . ?
B6 C20 B1 C19 138.01(15) . . . . ?
B6 C20 B1 B2 101.94(16) . . . . ?
B6 C20 B1 B7 39.28(14) . . . . ?
B6 C20 B4 C19 -99.99(16) . . . . ?
B6 C20 B4 B3 -63.82(19) . . . . ?
B6 C20 B4 B5 38.03(15) . . . . ?
B6 C20 B4 B9 -0.5(2) . . . . ?
B6 C20 B5 B4 -140.33(16) . . . . ?
B6 C20 B5 B9 -102.05(17) . . . . ?
B6 C20 B5 B10 -39.00(15) . . . . ?
B6 B1 B2 C19 98.57(16) . . . . ?
B6 B1 B2 B3 63.70(19) . . . . ?
B6 B1 B2 B7 -37.31(15) . . . . ?
B6 B1 B2 B8 0.4(2) . . . . ?
B6 B1 B7 B2 138.55(16) . . . . ?
B6 B1 B7 B8 100.67(18) . . . . ?
B6 B1 B7 B10 37.39(15) . . . . ?
B6 B5 B9 B3 -62.70(19) . . . . ?
B6 B5 B9 B4 -100.08(16) . . . . ?
B6 B5 B9 B8 0.5(2) . . . . ?
B6 B5 B9 B10 37.46(15) . . . . ?
B6 B5 B10 B7 -37.54(15) . . . . ?
B6 B5 B10 B8 -101.01(17) . . . . ?
B6 B5 B10 B9 -138.23(16) . . . . ?
B6 B7 B8 B2 101.31(17) . . . . ?
B6 B7 B8 B3 64.3(2) . . . . ?
B6 B7 B8 B9 0.9(2) . . . . ?
B6 B7 B8 B10 -37.00(15) . . . . ?
B6 B7 B10 B5 37.52(15) . . . . ?
B6 B7 B10 B8 138.56(17) . . . . ?
B6 B7 B10 B9 100.79(17) . . . . ?
B7 B1 B2 C19 135.88(16) . . . . ?
B7 B1 B2 B3 101.02(18) . . . . ?
B7 B1 B2 B8 37.68(15) . . . . ?
B7 B1 B6 C20 -135.43(16) . . . . ?
B7 B1 B6 B5 -100.90(17) . . . . ?
B7 B1 B6 B10 -37.56(15) . . . . ?
B7 B2 B3 C19 98.12(16) . . . . ?
B7 B2 B3 B4 63.20(19) . . . . ?
B7 B2 B3 B8 -37.37(15) . . . . ?
B7 B2 B3 B9 0.2(2) . . . . ?
B7 B2 B8 B3 138.28(17) . . . . ?
B7 B2 B8 B9 100.88(18) . . . . ?
B7 B2 B8 B10 37.29(15) . . . . ?
B7 B6 B10 B5 -137.94(16) . . . . ?
B7 B6 B10 B8 -37.14(16) . . . . ?
B7 B6 B10 B9 -100.66(18) . . . . ?
B7 B8 B9 B3 100.33(17) . . . . ?
B7 B8 B9 B4 62.8(2) . . . . ?
B7 B8 B9 B5 -0.8(2) . . . . ?
B7 B8 B9 B10 -37.81(15) . . . . ?
B7 B8 B10 B5 100.55(17) . . . . ?
B7 B8 B10 B6 37.12(15) . . . . ?
B7 B8 B10 B9 137.72(16) . . . . ?
B8 B2 B3 C19 135.48(16) . . . . ?
B8 B2 B3 B4 100.56(17) . . . . ?
B8 B2 B3 B9 37.60(15) . . . . ?
B8 B2 B7 B1 -137.74(17) . . . . ?
B8 B2 B7 B6 -100.63(18) . . . . ?
B8 B2 B7 B10 -37.25(15) . . . . ?
B8 B3 B4 C19 98.15(16) . . . . ?
B8 B3 B4 C20 61.29(18) . . . . ?
B8 B3 B4 B5 -0.1(2) . . . . ?
B8 B3 B4 B9 -37.66(15) . . . . ?
B8 B3 B9 B4 137.82(16) . . . . ?
B8 B3 B9 B5 100.29(17) . . . . ?
B8 B3 B9 B10 37.20(15) . . . . ?
B8 B7 B10 B5 -101.04(17) . . . . ?
B8 B7 B10 B6 -138.56(17) . . . . ?
B8 B7 B10 B9 -37.76(15) . . . . ?
B8 B9 B10 B5 138.43(16) . . . . ?
B8 B9 B10 B6 101.14(18) . . . . ?
B8 B9 B10 B7 37.76(15) . . . . ?
B9 B3 B4 C19 135.80(16) . . . . ?
B9 B3 B4 C20 98.95(16) . . . . ?
B9 B3 B4 B5 37.61(14) . . . . ?
B9 B3 B8 B2 -138.11(16) . . . . ?
B9 B3 B8 B7 -101.02(18) . . . . ?
B9 B3 B8 B10 -37.56(15) . . . . ?
B9 B4 B5 C20 136.30(16) . . . . ?
B9 B4 B5 B6 101.33(17) . . . . ?
B9 B4 B5 B10 37.98(15) . . . . ?
B9 B5 B6 C20 98.08(16) . . . . ?
B9 B5 B6 B1 63.21(19) . . . . ?
B9 B5 B6 B7 0.1(2) . . . . ?
B9 B5 B6 B10 -37.59(15) . . . . ?
B9 B5 B10 B6 138.23(16) . . . . ?
B9 B5 B10 B7 100.70(18) . . . . ?
B9 B5 B10 B8 37.22(15) . . . . ?
B9 B8 B10 B5 -37.17(15) . . . . ?
B9 B8 B10 B6 -100.60(17) . . . . ?
B9 B8 B10 B7 -137.72(16) . . . . ?
B10 B5 B6 C20 135.67(16) . . . . ?
B10 B5 B6 B1 100.80(17) . . . . ?
B10 B5 B6 B7 37.65(15) . . . . ?
B10 B5 B9 B3 -100.17(17) . . . . ?
B10 B5 B9 B4 -137.54(16) . . . . ?
B10 B5 B9 B8 -36.98(15) . . . . ?
B10 B6 B7 B1 138.01(16) . . . . ?
B10 B6 B7 B2 100.70(17) . . . . ?
B10 B6 B7 B8 37.01(15) . . . . ?
B10 B7 B8 B2 138.31(16) . . . . ?
B10 B7 B8 B3 101.27(18) . . . . ?
B10 B7 B8 B9 37.87(15) . . . . ?
B10 B8 B9 B3 138.14(16) . . . . ?
B10 B8 B9 B4 100.57(17) . . . . ?
B10 B8 B9 B5 36.97(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 289.2 68.7 ?
2 0.328 0.271 0.653 8.2 0.0 ?
3 0.500 0.500 0.000 47.9 0.0 ?
4 0.672 0.729 0.347 8.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_20230410_ys_ny_a_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2270932'
loop_
_audit_author_name
_audit_author_address
A-A
;NJUPT
China
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H46 B10 Br N'
_chemical_formula_sum            'C41 H46 B10 Br N'
_chemical_formula_weight         740.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0254(4)
_cell_length_b                   9.9212(4)
_cell_length_c                   24.3778(12)
_cell_angle_alpha                86.455(3)
_cell_angle_beta                 85.978(3)
_cell_angle_gamma                65.110(2)
_cell_volume                     1973.97(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8255
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.13
_cell_measurement_theta_min      4.92
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1096 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.7974.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19282
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.401
_diffrn_reflns_theta_min         3.637
_diffrn_ambient_temperature      193.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5646
_reflns_number_total             7167
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.7614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C26(H26), C28(H28),
  C29(H29), C31(H31)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C41(H41A,H41B,H41C)
2.d Boron cage BH refined with riding coordinates:
 B1(H1A), B2(H2A), B3(H3A), B4(H4A), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9A),
 B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.96004(4) 0.73111(4) 0.48576(2) 0.06555(13) Uani 1 1 d . . . . .
N1 N 0.7013(2) 0.9075(2) 0.86826(8) 0.0357(4) Uani 1 1 d . . . . .
C1 C 0.8867(3) 1.1304(3) 0.91799(12) 0.0448(6) Uani 1 1 d . . . . .
H1 H 0.952391 1.178371 0.902617 0.054 Uiso 1 1 calc R U . . .
C2 C 0.8399(3) 1.1406(3) 0.97310(12) 0.0504(7) Uani 1 1 d . . . . .
H2 H 0.872150 1.197514 0.995583 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7462(3) 1.0688(3) 0.99633(11) 0.0475(6) Uani 1 1 d . . . . .
H3 H 0.716366 1.076743 1.034545 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6955(3) 0.9862(3) 0.96486(10) 0.0399(5) Uani 1 1 d . . . . .
H4 H 0.632133 0.936614 0.980849 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7403(3) 0.9782(2) 0.90922(10) 0.0343(5) Uani 1 1 d . . . . .
C6 C 0.8367(3) 1.0486(3) 0.88486(10) 0.0366(5) Uani 1 1 d . . . . .
C7 C 0.8584(3) 1.0177(3) 0.82728(10) 0.0386(5) Uani 1 1 d . . . . .
C8 C 0.7722(3) 0.9311(3) 0.81835(10) 0.0365(5) Uani 1 1 d . . . . .
C9 C 0.9424(3) 1.0537(3) 0.78280(12) 0.0492(6) Uani 1 1 d . . . . .
H9 H 1.001148 1.111756 0.787824 0.059 Uiso 1 1 calc R U . . .
C10 C 0.9393(4) 1.0045(4) 0.73166(13) 0.0601(7) Uani 1 1 d . . . . .
H10 H 0.995406 1.029887 0.701188 0.072 Uiso 1 1 calc R U . . .
C11 C 0.8548(4) 0.9176(3) 0.72375(12) 0.0564(7) Uani 1 1 d . . . . .
H11 H 0.855235 0.884422 0.687983 0.068 Uiso 1 1 calc R U . . .
C12 C 0.7711(3) 0.8791(3) 0.76669(11) 0.0454(6) Uani 1 1 d . . . . .
H12 H 0.714704 0.819247 0.761284 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5955(3) 0.8332(3) 0.87529(9) 0.0339(5) Uani 1 1 d . . . . .
C14 C 0.6286(3) 0.7135(3) 0.91222(9) 0.0352(5) Uani 1 1 d . . . . .
H14 H 0.716215 0.685957 0.936117 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5332(3) 0.6341(3) 0.91423(9) 0.0347(5) Uani 1 1 d . . . . .
H15 H 0.555941 0.552142 0.939673 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4043(2) 0.6731(2) 0.87930(9) 0.0310(5) Uani 1 1 d . . . . .
C17 C 0.3659(3) 0.7993(2) 0.84535(10) 0.0372(5) Uani 1 1 d . . . . .
H17 H 0.273669 0.831266 0.823270 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4604(3) 0.8794(3) 0.84322(10) 0.0392(5) Uani 1 1 d . . . . .
H18 H 0.432732 0.965813 0.819822 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3191(2) 0.5721(2) 0.87565(9) 0.0303(4) Uani 1 1 d . . . . .
C20 C 0.3780(3) 0.4626(2) 0.81932(9) 0.0315(5) Uani 1 1 d . . . . .
C21 C 0.4985(2) 0.4828(2) 0.77782(9) 0.0309(4) Uani 1 1 d . . . . .
C22 C 0.6606(3) 0.4431(3) 0.78978(9) 0.0353(5) Uani 1 1 d . . . . .
H22 H 0.697508 0.398568 0.824756 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7694(3) 0.4673(3) 0.75169(10) 0.0380(5) Uani 1 1 d . . . . .
H23 H 0.879292 0.440677 0.760515 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7150(3) 0.5308(3) 0.70058(9) 0.0339(5) Uani 1 1 d . . . . .
C25 C 0.5546(3) 0.5656(2) 0.68718(9) 0.0333(5) Uani 1 1 d . . . . .
C26 C 0.4455(3) 0.5444(3) 0.72564(9) 0.0338(5) Uani 1 1 d . . . . .
H26 H 0.335546 0.571428 0.716755 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7987(3) 0.5707(3) 0.65288(10) 0.0369(5) Uani 1 1 d . . . . .
C28 C 0.9548(3) 0.5670(3) 0.64563(11) 0.0454(6) Uani 1 1 d . . . . .
H28 H 1.028522 0.531413 0.674563 0.054 Uiso 1 1 calc R U . . .
C29 C 1.0009(3) 0.6157(3) 0.59578(12) 0.0506(6) Uani 1 1 d . . . . .
H29 H 1.106971 0.613909 0.590183 0.061 Uiso 1 1 calc R U . . .
C30 C 0.8921(3) 0.6672(3) 0.55406(11) 0.0455(6) Uani 1 1 d . . . . .
C31 C 0.7369(3) 0.6722(3) 0.56016(10) 0.0418(5) Uani 1 1 d . . . . .
H31 H 0.664011 0.707495 0.530976 0.050 Uiso 1 1 calc R U . . .
C32 C 0.6909(3) 0.6241(3) 0.61024(10) 0.0367(5) Uani 1 1 d . . . . .
C33 C 0.5256(3) 0.6227(3) 0.62807(9) 0.0369(5) Uani 1 1 d . . . . .
C34 C 0.3873(3) 0.7785(3) 0.62254(11) 0.0439(6) Uani 1 1 d . . . . .
H34A H 0.385157 0.813566 0.583570 0.053 Uiso 1 1 calc R U . . .
H34B H 0.281961 0.772211 0.632283 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4008(3) 0.8935(3) 0.65833(12) 0.0522(6) Uani 1 1 d . . . . .
H35A H 0.366915 0.877310 0.696761 0.063 Uiso 1 1 calc R U . . .
H35B H 0.516777 0.877748 0.657809 0.063 Uiso 1 1 calc R U . . .
C36 C 0.2985(4) 1.0524(4) 0.64016(15) 0.0681(8) Uani 1 1 d . . . . .
H36A H 0.184257 1.065930 0.636957 0.082 Uiso 1 1 calc R U . . .
H36B H 0.340031 1.072332 0.603312 0.082 Uiso 1 1 calc R U . . .
C37 C 0.3005(7) 1.1642(4) 0.6799(2) 0.1050(15) Uani 1 1 d . . . . .
H37A H 0.239251 1.265313 0.664990 0.157 Uiso 1 1 calc R U . . .
H37B H 0.413704 1.147907 0.684748 0.157 Uiso 1 1 calc R U . . .
H37C H 0.249692 1.151252 0.715522 0.157 Uiso 1 1 calc R U . . .
C38 C 0.4918(3) 0.5110(3) 0.59447(10) 0.0426(6) Uani 1 1 d . . . . .
H38A H 0.383677 0.514479 0.607195 0.051 Uiso 1 1 calc R U . . .
H38B H 0.484492 0.545396 0.555341 0.051 Uiso 1 1 calc R U . . .
C39 C 0.6163(3) 0.3510(3) 0.59782(11) 0.0486(6) Uani 1 1 d . . . . .
H39A H 0.619408 0.313412 0.636503 0.058 Uiso 1 1 calc R U . . .
H39B H 0.725738 0.346695 0.586702 0.058 Uiso 1 1 calc R U . . .
C40 C 0.5802(5) 0.2501(4) 0.56177(13) 0.0692(9) Uani 1 1 d . . . . .
H40A H 0.467859 0.259486 0.571311 0.083 Uiso 1 1 calc R U . . .
H40B H 0.583738 0.284183 0.522868 0.083 Uiso 1 1 calc R U . . .
C41 C 0.6977(6) 0.0882(4) 0.5673(2) 0.0949(13) Uani 1 1 d . . . . .
H41A H 0.675915 0.031718 0.539789 0.142 Uiso 1 1 calc R U . . .
H41B H 0.683217 0.049169 0.604245 0.142 Uiso 1 1 calc R U . . .
H41C H 0.810174 0.078661 0.561507 0.142 Uiso 1 1 calc R U . . .
B1 B 0.2788(3) 0.4771(3) 0.93105(11) 0.0371(6) Uani 1 1 d . . . . .
H1A H 0.300730 0.492110 0.974446 0.044 Uiso 1 1 calc R U . . .
B2 B 0.1181(3) 0.6174(3) 0.89443(11) 0.0348(5) Uani 1 1 d . . . . .
H2A H 0.034006 0.724526 0.913489 0.042 Uiso 1 1 calc R U . . .
B3 B 0.1083(3) 0.4443(3) 0.91387(12) 0.0409(6) Uani 1 1 d . . . . .
H3A H 0.016766 0.436594 0.945936 0.049 Uiso 1 1 calc R U . . .
B4 B 0.0507(3) 0.5276(3) 0.84719(11) 0.0364(6) Uani 1 1 d . . . . .
H4A H -0.079483 0.575647 0.835071 0.044 Uiso 1 1 calc R U . . .
B5 B 0.1686(3) 0.3322(3) 0.85503(12) 0.0419(6) Uani 1 1 d . . . . .
H5 H 0.115717 0.251015 0.848253 0.050 Uiso 1 1 calc R U . . .
B6 B 0.2164(3) 0.4331(3) 0.79973(11) 0.0352(6) Uani 1 1 d . . . . .
H6 H 0.196791 0.419030 0.755970 0.042 Uiso 1 1 calc R U . . .
B7 B 0.3758(3) 0.2932(3) 0.83626(12) 0.0384(6) Uani 1 1 d . . . . .
H7 H 0.461378 0.186908 0.816945 0.046 Uiso 1 1 calc R U . . .
B8 B 0.3103(3) 0.3003(3) 0.90671(12) 0.0417(6) Uani 1 1 d . . . . .
H8 H 0.352158 0.197731 0.934204 0.050 Uiso 1 1 calc R U . . .
B9 B 0.4426(3) 0.3831(3) 0.88328(11) 0.0347(5) Uani 1 1 d . . . . .
H9A H 0.573203 0.337354 0.894799 0.042 Uiso 1 1 calc R U . . .
B10 B 0.1847(3) 0.6090(3) 0.82399(10) 0.0308(5) Uani 1 1 d . . . . .
H10A H 0.145974 0.711168 0.796362 0.037 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C30 1.898(2) . ?
N1 C5 1.399(3) . ?
N1 C8 1.388(3) . ?
N1 C13 1.428(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(4) . ?
C1 C6 1.398(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 C6 1.409(3) . ?
C6 C7 1.438(4) . ?
C7 C8 1.414(3) . ?
C7 C9 1.394(3) . ?
C8 C12 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 C18 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(3) . ?
C16 C17 1.385(3) . ?
C16 C19 1.508(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.716(3) . ?
C19 B1 1.705(3) . ?
C19 B2 1.710(3) . ?
C19 B9 1.737(3) . ?
C19 B10 1.725(3) . ?
C20 C21 1.501(3) . ?
C20 B6 1.707(3) . ?
C20 B7 1.713(3) . ?
C20 B9 1.726(3) . ?
C20 B10 1.739(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.401(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 C25 1.397(3) . ?
C24 C27 1.467(3) . ?
C25 C26 1.384(3) . ?
C25 C33 1.514(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(3) . ?
C27 C32 1.396(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 C31 1.378(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C32 C33 1.529(3) . ?
C33 C34 1.530(3) . ?
C33 C38 1.557(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.528(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.510(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.523(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.512(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.518(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.511(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B1 H1A 1.1200 . ?
B1 B2 1.779(4) . ?
B1 B3 1.783(3) . ?
B1 B8 1.788(4) . ?
B1 B9 1.773(4) . ?
B2 H2A 1.1200 . ?
B2 B3 1.790(4) . ?
B2 B4 1.781(3) . ?
B2 B10 1.774(4) . ?
B3 H3A 1.1200 . ?
B3 B4 1.785(4) . ?
B3 B5 1.780(4) . ?
B3 B8 1.786(4) . ?
B4 H4A 1.1200 . ?
B4 B5 1.781(4) . ?
B4 B6 1.780(4) . ?
B4 B10 1.762(3) . ?
B5 H5 1.1200 . ?
B5 B6 1.767(4) . ?
B5 B7 1.775(4) . ?
B5 B8 1.777(4) . ?
B6 H6 1.1200 . ?
B6 B7 1.771(4) . ?
B6 B10 1.778(3) . ?
B7 H7 1.1200 . ?
B7 B8 1.773(4) . ?
B7 B9 1.775(3) . ?
B8 H8 1.1200 . ?
B8 B9 1.761(3) . ?
B9 H9A 1.1200 . ?
B10 H10A 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C13 126.01(19) . . ?
C8 N1 C5 108.80(16) . . ?
C8 N1 C13 125.02(18) . . ?
C2 C1 H1 120.3 . . ?
C2 C1 C6 119.3(2) . . ?
C6 C1 H1 120.3 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.7(2) . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C6 108.6(2) . . ?
C4 C5 N1 129.34(19) . . ?
C4 C5 C6 122.10(19) . . ?
C1 C6 C5 118.7(2) . . ?
C1 C6 C7 134.3(2) . . ?
C5 C6 C7 106.99(18) . . ?
C8 C7 C6 107.12(19) . . ?
C9 C7 C6 134.0(2) . . ?
C9 C7 C8 118.9(2) . . ?
N1 C8 C7 108.5(2) . . ?
N1 C8 C12 129.5(2) . . ?
C12 C8 C7 121.9(2) . . ?
C7 C9 H9 120.3 . . ?
C10 C9 C7 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C8 C12 H12 121.2 . . ?
C11 C12 C8 117.5(2) . . ?
C11 C12 H12 121.2 . . ?
C14 C13 N1 121.03(19) . . ?
C14 C13 C18 119.80(18) . . ?
C18 C13 N1 119.1(2) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.77(19) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C19 119.97(19) . . ?
C17 C16 C15 118.65(18) . . ?
C17 C16 C19 121.19(18) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.76(19) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C16 C19 C20 114.96(16) . . ?
C16 C19 B1 123.37(17) . . ?
C16 C19 B2 125.01(19) . . ?
C16 C19 B9 115.40(16) . . ?
C16 C19 B10 118.05(17) . . ?
C20 C19 B9 59.99(13) . . ?
C20 C19 B10 60.73(13) . . ?
B1 C19 C20 109.85(16) . . ?
B1 C19 B2 62.79(14) . . ?
B1 C19 B9 62.00(15) . . ?
B1 C19 B10 113.18(15) . . ?
B2 C19 C20 110.50(15) . . ?
B2 C19 B9 113.26(16) . . ?
B2 C19 B10 62.19(14) . . ?
B10 C19 B9 111.69(16) . . ?
C19 C20 B9 60.61(13) . . ?
C19 C20 B10 59.88(13) . . ?
C21 C20 C19 117.90(15) . . ?
C21 C20 B6 121.54(18) . . ?
C21 C20 B7 123.11(19) . . ?
C21 C20 B9 119.26(17) . . ?
C21 C20 B10 116.40(17) . . ?
B6 C20 C19 109.55(16) . . ?
B6 C20 B7 62.35(14) . . ?
B6 C20 B9 112.68(16) . . ?
B6 C20 B10 62.10(13) . . ?
B7 C20 C19 110.17(17) . . ?
B7 C20 B9 62.12(14) . . ?
B7 C20 B10 112.98(16) . . ?
B9 C20 B10 111.50(18) . . ?
C22 C21 C20 121.99(19) . . ?
C22 C21 C26 119.3(2) . . ?
C26 C21 C20 118.74(18) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.87(19) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 C27 131.41(19) . . ?
C25 C24 C27 108.19(19) . . ?
C24 C25 C33 111.44(19) . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 C33 127.99(18) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.42(18) . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C24 131.5(2) . . ?
C28 C27 C32 120.0(2) . . ?
C32 C27 C24 108.51(18) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(2) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 Br01 118.75(17) . . ?
C31 C30 Br01 118.9(2) . . ?
C31 C30 C29 122.3(2) . . ?
C30 C31 H31 121.1 . . ?
C30 C31 C32 117.7(2) . . ?
C32 C31 H31 121.1 . . ?
C27 C32 C33 110.9(2) . . ?
C31 C32 C27 121.1(2) . . ?
C31 C32 C33 128.1(2) . . ?
C25 C33 C32 100.90(17) . . ?
C25 C33 C34 113.2(2) . . ?
C25 C33 C38 109.81(18) . . ?
C32 C33 C34 110.96(18) . . ?
C32 C33 C38 111.2(2) . . ?
C34 C33 C38 110.45(18) . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.5(2) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C34 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 113.8(2) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C35 C36 C37 112.6(3) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 108.2 . . ?
C33 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 C33 116.17(19) . . ?
C39 C38 H38A 108.2 . . ?
C39 C38 H38B 108.2 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C38 C39 C40 113.3(2) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 C39 113.8(3) . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C19 B1 H1A 123.6 . . ?
C19 B1 B2 58.75(13) . . ?
C19 B1 B3 105.73(17) . . ?
C19 B1 B8 105.90(19) . . ?
C19 B1 B9 59.89(14) . . ?
B2 B1 H1A 121.3 . . ?
B2 B1 B3 60.33(14) . . ?
B2 B1 B8 108.30(18) . . ?
B3 B1 H1A 122.2 . . ?
B3 B1 B8 60.02(15) . . ?
B8 B1 H1A 122.3 . . ?
B9 B1 H1A 121.6 . . ?
B9 B1 B2 108.28(18) . . ?
B9 B1 B3 107.55(19) . . ?
B9 B1 B8 59.29(15) . . ?
C19 B2 B1 58.46(13) . . ?
C19 B2 H2A 124.0 . . ?
C19 B2 B3 105.19(18) . . ?
C19 B2 B4 105.45(18) . . ?
C19 B2 B10 59.30(13) . . ?
B1 B2 H2A 121.9 . . ?
B1 B2 B3 59.93(14) . . ?
B1 B2 B4 107.69(19) . . ?
B3 B2 H2A 122.4 . . ?
B4 B2 H2A 122.3 . . ?
B4 B2 B3 59.98(14) . . ?
B10 B2 B1 107.36(18) . . ?
B10 B2 H2A 122.0 . . ?
B10 B2 B3 107.30(19) . . ?
B10 B2 B4 59.43(13) . . ?
B1 B3 B2 59.74(14) . . ?
B1 B3 H3A 122.0 . . ?
B1 B3 B4 107.37(17) . . ?
B1 B3 B8 60.13(15) . . ?
B2 B3 H3A 121.8 . . ?
B4 B3 B2 59.77(14) . . ?
B4 B3 H3A 122.1 . . ?
B4 B3 B8 107.6(2) . . ?
B5 B3 B1 107.76(19) . . ?
B5 B3 B2 107.86(19) . . ?
B5 B3 H3A 121.8 . . ?
B5 B3 B4 59.95(16) . . ?
B5 B3 B8 59.79(16) . . ?
B8 B3 B2 107.92(17) . . ?
B8 B3 H3A 121.8 . . ?
B2 B4 B3 60.25(14) . . ?
B2 B4 H4A 121.4 . . ?
B3 B4 H4A 121.8 . . ?
B5 B4 B2 108.19(18) . . ?
B5 B4 B3 59.89(16) . . ?
B5 B4 H4A 122.0 . . ?
B6 B4 B2 108.30(16) . . ?
B6 B4 B3 107.60(19) . . ?
B6 B4 H4A 121.8 . . ?
B6 B4 B5 59.49(15) . . ?
B10 B4 B2 60.08(13) . . ?
B10 B4 B3 108.04(16) . . ?
B10 B4 H4A 121.6 . . ?
B10 B4 B5 107.81(18) . . ?
B10 B4 B6 60.26(14) . . ?
B3 B5 B4 60.16(16) . . ?
B3 B5 H5 121.3 . . ?
B4 B5 H5 121.5 . . ?
B6 B5 B3 108.39(19) . . ?
B6 B5 B4 60.21(15) . . ?
B6 B5 H5 121.7 . . ?
B6 B5 B7 59.99(15) . . ?
B6 B5 B8 107.81(16) . . ?
B7 B5 B3 108.46(18) . . ?
B7 B5 B4 108.35(17) . . ?
B7 B5 H5 121.6 . . ?
B7 B5 B8 59.86(15) . . ?
B8 B5 B3 60.27(16) . . ?
B8 B5 B4 108.17(18) . . ?
B8 B5 H5 121.8 . . ?
C20 B6 B4 106.18(17) . . ?
C20 B6 B5 105.94(17) . . ?
C20 B6 H6 123.5 . . ?
C20 B6 B7 59.00(13) . . ?
C20 B6 B10 59.84(13) . . ?
B4 B6 H6 122.0 . . ?
B5 B6 B4 60.30(16) . . ?
B5 B6 H6 122.1 . . ?
B5 B6 B7 60.24(15) . . ?
B5 B6 B10 107.76(19) . . ?
B7 B6 B4 108.62(19) . . ?
B7 B6 H6 121.2 . . ?
B7 B6 B10 108.44(17) . . ?
B10 B6 B4 59.39(14) . . ?
B10 B6 H6 121.6 . . ?
C20 B7 B5 105.29(19) . . ?
C20 B7 B6 58.65(13) . . ?
C20 B7 H7 123.9 . . ?
C20 B7 B8 105.75(19) . . ?
C20 B7 B9 59.30(13) . . ?
B5 B7 H7 122.4 . . ?
B6 B7 B5 59.76(15) . . ?
B6 B7 H7 121.9 . . ?
B6 B7 B8 107.8(2) . . ?
B6 B7 B9 107.43(18) . . ?
B8 B7 B5 60.13(16) . . ?
B8 B7 H7 122.1 . . ?
B8 B7 B9 59.54(15) . . ?
B9 B7 B5 107.4(2) . . ?
B9 B7 H7 121.9 . . ?
B1 B8 H8 121.8 . . ?
B3 B8 B1 59.85(15) . . ?
B3 B8 H8 121.7 . . ?
B5 B8 B1 107.7(2) . . ?
B5 B8 B3 59.94(16) . . ?
B5 B8 H8 122.0 . . ?
B7 B8 B1 108.30(18) . . ?
B7 B8 B3 108.32(19) . . ?
B7 B8 B5 60.01(15) . . ?
B7 B8 H8 121.3 . . ?
B9 B8 B1 59.94(15) . . ?
B9 B8 B3 107.94(19) . . ?
B9 B8 B5 107.86(18) . . ?
B9 B8 B7 60.29(14) . . ?
B9 B8 H8 121.7 . . ?
C19 B9 B1 58.11(14) . . ?
C19 B9 B7 106.40(17) . . ?
C19 B9 B8 105.67(18) . . ?
C19 B9 H9A 123.5 . . ?
C20 B9 C19 59.40(13) . . ?
C20 B9 B1 106.26(18) . . ?
C20 B9 B7 58.58(13) . . ?
C20 B9 B8 105.68(16) . . ?
C20 B9 H9A 123.4 . . ?
B1 B9 B7 108.86(17) . . ?
B1 B9 H9A 121.7 . . ?
B7 B9 H9A 121.7 . . ?
B8 B9 B1 60.77(15) . . ?
B8 B9 B7 60.17(15) . . ?
B8 B9 H9A 122.5 . . ?
C19 B10 C20 59.39(13) . . ?
C19 B10 B2 58.51(13) . . ?
C19 B10 B4 105.66(17) . . ?
C19 B10 B6 105.93(17) . . ?
C19 B10 H10A 123.5 . . ?
C20 B10 B2 106.51(17) . . ?
C20 B10 B4 105.55(17) . . ?
C20 B10 B6 58.06(13) . . ?
C20 B10 H10A 123.5 . . ?
B2 B10 B6 108.70(17) . . ?
B2 B10 H10A 121.6 . . ?
B4 B10 B2 60.49(14) . . ?
B4 B10 B6 60.35(14) . . ?
B4 B10 H10A 122.5 . . ?
B6 B10 H10A 122.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br01 C30 C31 C32 179.58(18) . . . . ?
N1 C5 C6 C1 178.3(2) . . . . ?
N1 C5 C6 C7 -0.7(2) . . . . ?
N1 C8 C12 C11 -178.8(3) . . . . ?
N1 C13 C14 C15 -173.5(2) . . . . ?
N1 C13 C18 C17 173.4(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C6 C7 C8 -177.9(3) . . . . ?
C1 C6 C7 C9 2.5(5) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C1 C6 C7 178.3(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 N1 -177.6(2) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C5 C6 C7 -179.8(2) . . . . ?
C5 N1 C8 C7 0.2(3) . . . . ?
C5 N1 C8 C12 177.9(2) . . . . ?
C5 N1 C13 C14 -59.6(3) . . . . ?
C5 N1 C13 C18 122.4(3) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C5 C6 C7 C9 -178.7(3) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C6 C7 C8 N1 -0.7(3) . . . . ?
C6 C7 C8 C12 -178.6(2) . . . . ?
C6 C7 C9 C10 179.5(3) . . . . ?
C7 C8 C12 C11 -1.4(4) . . . . ?
C7 C9 C10 C11 -0.7(4) . . . . ?
C8 N1 C5 C4 179.3(2) . . . . ?
C8 N1 C5 C6 0.3(3) . . . . ?
C8 N1 C13 C14 125.8(3) . . . . ?
C8 N1 C13 C18 -52.3(3) . . . . ?
C8 C7 C9 C10 0.0(4) . . . . ?
C9 C7 C8 N1 179.0(2) . . . . ?
C9 C7 C8 C12 1.1(4) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C8 0.6(4) . . . . ?
C13 N1 C5 C4 3.9(4) . . . . ?
C13 N1 C5 C6 -175.0(2) . . . . ?
C13 N1 C8 C7 175.7(2) . . . . ?
C13 N1 C8 C12 -6.7(4) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C13 C18 C17 -4.7(4) . . . . ?
C14 C15 C16 C17 -4.6(3) . . . . ?
C14 C15 C16 C19 170.4(2) . . . . ?
C15 C16 C17 C18 4.5(4) . . . . ?
C15 C16 C19 C20 -100.7(2) . . . . ?
C15 C16 C19 B1 38.4(3) . . . . ?
C15 C16 C19 B2 116.4(2) . . . . ?
C15 C16 C19 B9 -33.6(3) . . . . ?
C15 C16 C19 B10 -169.4(2) . . . . ?
C16 C17 C18 C13 0.1(4) . . . . ?
C16 C19 C20 C21 -3.6(3) . . . . ?
C16 C19 C20 B6 -148.24(18) . . . . ?
C16 C19 C20 B7 144.98(18) . . . . ?
C16 C19 C20 B9 106.12(19) . . . . ?
C16 C19 C20 B10 -109.49(19) . . . . ?
C16 C19 B1 B2 115.7(2) . . . . ?
C16 C19 B1 B3 155.1(2) . . . . ?
C16 C19 B1 B8 -142.2(2) . . . . ?
C16 C19 B1 B9 -103.4(2) . . . . ?
C16 C19 B2 B1 -113.3(2) . . . . ?
C16 C19 B2 B3 -152.4(2) . . . . ?
C16 C19 B2 B4 145.2(2) . . . . ?
C16 C19 B2 B10 106.2(2) . . . . ?
C16 C19 B9 C20 -105.38(19) . . . . ?
C16 C19 B9 B1 115.9(2) . . . . ?
C16 C19 B9 B7 -141.73(19) . . . . ?
C16 C19 B9 B8 155.40(18) . . . . ?
C16 C19 B10 C20 104.5(2) . . . . ?
C16 C19 B10 B2 -117.0(2) . . . . ?
C16 C19 B10 B4 -156.48(19) . . . . ?
C16 C19 B10 B6 140.53(19) . . . . ?
C17 C16 C19 C20 74.2(3) . . . . ?
C17 C16 C19 B1 -146.8(2) . . . . ?
C17 C16 C19 B2 -68.7(3) . . . . ?
C17 C16 C19 B9 141.3(2) . . . . ?
C17 C16 C19 B10 5.5(3) . . . . ?
C18 C13 C14 C15 4.5(4) . . . . ?
C19 C16 C17 C18 -170.5(2) . . . . ?
C19 C20 C21 C22 68.4(3) . . . . ?
C19 C20 C21 C26 -111.2(2) . . . . ?
C19 C20 B6 B4 -0.8(2) . . . . ?
C19 C20 B6 B5 -63.8(2) . . . . ?
C19 C20 B6 B7 -103.13(19) . . . . ?
C19 C20 B6 B10 37.77(16) . . . . ?
C19 C20 B7 B5 63.2(2) . . . . ?
C19 C20 B7 B6 102.12(18) . . . . ?
C19 C20 B7 B8 0.5(2) . . . . ?
C19 C20 B7 B9 -38.21(16) . . . . ?
C19 C20 B9 B1 35.72(14) . . . . ?
C19 C20 B9 B7 138.22(17) . . . . ?
C19 C20 B9 B8 99.20(19) . . . . ?
C19 C20 B10 B2 -36.06(14) . . . . ?
C19 C20 B10 B4 -99.26(17) . . . . ?
C19 C20 B10 B6 -138.14(17) . . . . ?
C19 B1 B2 B3 135.28(19) . . . . ?
C19 B1 B2 B4 97.61(19) . . . . ?
C19 B1 B2 B10 34.97(15) . . . . ?
C19 B1 B3 B2 -38.68(17) . . . . ?
C19 B1 B3 B4 -1.2(3) . . . . ?
C19 B1 B3 B5 62.0(2) . . . . ?
C19 B1 B3 B8 99.6(2) . . . . ?
C19 B1 B8 B3 -99.27(19) . . . . ?
C19 B1 B8 B5 -61.7(2) . . . . ?
C19 B1 B8 B7 1.7(2) . . . . ?
C19 B1 B8 B9 39.12(16) . . . . ?
C19 B1 B9 C20 -36.29(14) . . . . ?
C19 B1 B9 B7 -97.98(18) . . . . ?
C19 B1 B9 B8 -135.46(17) . . . . ?
C19 B2 B3 B1 38.42(16) . . . . ?
C19 B2 B3 B4 -99.32(19) . . . . ?
C19 B2 B3 B5 -62.1(2) . . . . ?
C19 B2 B3 B8 1.0(2) . . . . ?
C19 B2 B4 B3 98.87(19) . . . . ?
C19 B2 B4 B5 61.6(2) . . . . ?
C19 B2 B4 B6 -1.4(2) . . . . ?
C19 B2 B4 B10 -38.88(16) . . . . ?
C19 B2 B10 C20 36.45(14) . . . . ?
C19 B2 B10 B4 135.28(19) . . . . ?
C19 B2 B10 B6 97.62(18) . . . . ?
C20 C19 B1 B2 -103.48(17) . . . . ?
C20 C19 B1 B3 -64.0(2) . . . . ?
C20 C19 B1 B8 -1.4(2) . . . . ?
C20 C19 B1 B9 37.42(15) . . . . ?
C20 C19 B2 B1 102.44(18) . . . . ?
C20 C19 B2 B3 63.3(2) . . . . ?
C20 C19 B2 B4 0.9(2) . . . . ?
C20 C19 B2 B10 -38.05(16) . . . . ?
C20 C19 B9 B1 -138.69(16) . . . . ?
C20 C19 B9 B7 -36.35(15) . . . . ?
C20 C19 B9 B8 -99.22(18) . . . . ?
C20 C19 B10 B2 138.56(17) . . . . ?
C20 C19 B10 B4 99.07(18) . . . . ?
C20 C19 B10 B6 36.08(15) . . . . ?
C20 C21 C22 C23 -177.7(2) . . . . ?
C20 C21 C26 C25 179.1(2) . . . . ?
C20 B6 B7 B5 135.4(2) . . . . ?
C20 B6 B7 B8 97.92(18) . . . . ?
C20 B6 B7 B9 35.13(17) . . . . ?
C20 B6 B10 C19 -36.68(15) . . . . ?
C20 B6 B10 B2 -98.19(17) . . . . ?
C20 B6 B10 B4 -135.91(18) . . . . ?
C20 B7 B8 B1 -1.4(2) . . . . ?
C20 B7 B8 B3 62.0(2) . . . . ?
C20 B7 B8 B5 98.86(19) . . . . ?
C20 B7 B8 B9 -38.62(16) . . . . ?
C20 B7 B9 C19 36.72(15) . . . . ?
C20 B7 B9 B1 97.94(19) . . . . ?
C20 B7 B9 B8 135.7(2) . . . . ?
C21 C20 B6 B4 -144.0(2) . . . . ?
C21 C20 B6 B5 153.0(2) . . . . ?
C21 C20 B6 B7 113.7(2) . . . . ?
C21 C20 B6 B10 -105.4(2) . . . . ?
C21 C20 B7 B5 -150.24(19) . . . . ?
C21 C20 B7 B6 -111.3(2) . . . . ?
C21 C20 B7 B8 147.11(19) . . . . ?
C21 C20 B7 B9 108.4(2) . . . . ?
C21 C20 B9 C19 107.45(19) . . . . ?
C21 C20 B9 B1 143.17(18) . . . . ?
C21 C20 B9 B7 -114.3(2) . . . . ?
C21 C20 B9 B8 -153.3(2) . . . . ?
C21 C20 B10 C19 -108.41(18) . . . . ?
C21 C20 B10 B2 -144.47(17) . . . . ?
C21 C20 B10 B4 152.32(17) . . . . ?
C21 C20 B10 B6 113.4(2) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C21 C26 C25 -0.5(3) . . . . ?
C22 C23 C24 C25 -1.9(3) . . . . ?
C22 C23 C24 C27 179.3(2) . . . . ?
C23 C24 C25 C26 3.3(3) . . . . ?
C23 C24 C25 C33 -175.6(2) . . . . ?
C23 C24 C27 C28 -5.3(5) . . . . ?
C23 C24 C27 C32 176.7(2) . . . . ?
C24 C25 C26 C21 -2.1(3) . . . . ?
C24 C25 C33 C32 -3.1(3) . . . . ?
C24 C25 C33 C34 -121.8(2) . . . . ?
C24 C25 C33 C38 114.2(2) . . . . ?
C24 C27 C28 C29 -178.2(3) . . . . ?
C24 C27 C32 C31 179.1(2) . . . . ?
C24 C27 C32 C33 0.2(3) . . . . ?
C25 C24 C27 C28 175.8(3) . . . . ?
C25 C24 C27 C32 -2.2(3) . . . . ?
C25 C33 C34 C35 50.9(3) . . . . ?
C25 C33 C38 C39 -52.3(3) . . . . ?
C26 C21 C22 C23 1.9(3) . . . . ?
C26 C25 C33 C32 178.0(2) . . . . ?
C26 C25 C33 C34 59.4(3) . . . . ?
C26 C25 C33 C38 -64.6(3) . . . . ?
C27 C24 C25 C26 -177.6(2) . . . . ?
C27 C24 C25 C33 3.4(3) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C27 C32 C33 C25 1.7(3) . . . . ?
C27 C32 C33 C34 122.0(2) . . . . ?
C27 C32 C33 C38 -114.7(2) . . . . ?
C28 C27 C32 C31 0.8(4) . . . . ?
C28 C27 C32 C33 -178.1(2) . . . . ?
C28 C29 C30 Br01 -179.2(2) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C31 C32 C27 -0.7(4) . . . . ?
C30 C31 C32 C33 177.9(2) . . . . ?
C31 C32 C33 C25 -177.1(2) . . . . ?
C31 C32 C33 C34 -56.8(3) . . . . ?
C31 C32 C33 C38 66.5(3) . . . . ?
C32 C27 C28 C29 -0.4(4) . . . . ?
C32 C33 C34 C35 -61.7(3) . . . . ?
C32 C33 C38 C39 58.4(3) . . . . ?
C33 C25 C26 C21 176.7(2) . . . . ?
C33 C34 C35 C36 161.7(2) . . . . ?
C33 C38 C39 C40 -177.0(2) . . . . ?
C34 C33 C38 C39 -177.9(2) . . . . ?
C34 C35 C36 C37 174.0(3) . . . . ?
C38 C33 C34 C35 174.6(2) . . . . ?
C38 C39 C40 C41 -176.5(3) . . . . ?
B1 C19 C20 C21 -147.96(18) . . . . ?
B1 C19 C20 B6 67.4(2) . . . . ?
B1 C19 C20 B7 0.6(2) . . . . ?
B1 C19 C20 B9 -38.29(15) . . . . ?
B1 C19 C20 B10 106.10(17) . . . . ?
B1 C19 B2 B3 -39.12(17) . . . . ?
B1 C19 B2 B4 -101.55(19) . . . . ?
B1 C19 B2 B10 -140.49(18) . . . . ?
B1 C19 B9 C20 138.69(16) . . . . ?
B1 C19 B9 B7 102.34(18) . . . . ?
B1 C19 B9 B8 39.47(17) . . . . ?
B1 C19 B10 C20 -100.57(19) . . . . ?
B1 C19 B10 B2 37.99(18) . . . . ?
B1 C19 B10 B4 -1.5(2) . . . . ?
B1 C19 B10 B6 -64.5(2) . . . . ?
B1 B2 B3 B4 -137.7(2) . . . . ?
B1 B2 B3 B5 -100.5(2) . . . . ?
B1 B2 B3 B8 -37.37(18) . . . . ?
B1 B2 B4 B3 37.65(17) . . . . ?
B1 B2 B4 B5 0.4(2) . . . . ?
B1 B2 B4 B6 -62.6(2) . . . . ?
B1 B2 B4 B10 -100.10(19) . . . . ?
B1 B2 B10 C19 -34.62(15) . . . . ?
B1 B2 B10 C20 1.8(2) . . . . ?
B1 B2 B10 B4 100.66(19) . . . . ?
B1 B2 B10 B6 63.00(19) . . . . ?
B1 B3 B4 B2 -37.49(18) . . . . ?
B1 B3 B4 B5 100.8(2) . . . . ?
B1 B3 B4 B6 63.9(2) . . . . ?
B1 B3 B4 B10 0.3(3) . . . . ?
B1 B3 B5 B4 -100.19(19) . . . . ?
B1 B3 B5 B6 -62.8(2) . . . . ?
B1 B3 B5 B7 0.8(3) . . . . ?
B1 B3 B5 B8 37.67(18) . . . . ?
B1 B3 B8 B5 -137.84(19) . . . . ?
B1 B3 B8 B7 -100.97(18) . . . . ?
B1 B3 B8 B9 -37.17(17) . . . . ?
B1 B8 B9 C19 -38.21(16) . . . . ?
B1 B8 B9 C20 -100.15(19) . . . . ?
B1 B8 B9 B7 -138.41(19) . . . . ?
B2 C19 C20 C21 144.62(18) . . . . ?
B2 C19 C20 B6 -0.1(2) . . . . ?
B2 C19 C20 B7 -66.8(2) . . . . ?
B2 C19 C20 B9 -105.71(18) . . . . ?
B2 C19 C20 B10 38.68(16) . . . . ?
B2 C19 B1 B3 39.43(18) . . . . ?
B2 C19 B1 B8 102.07(18) . . . . ?
B2 C19 B1 B9 140.90(17) . . . . ?
B2 C19 B9 C20 101.07(17) . . . . ?
B2 C19 B9 B1 -37.62(17) . . . . ?
B2 C19 B9 B7 64.7(2) . . . . ?
B2 C19 B9 B8 1.9(2) . . . . ?
B2 C19 B10 C20 -138.56(17) . . . . ?
B2 C19 B10 B4 -39.49(17) . . . . ?
B2 C19 B10 B6 -102.48(18) . . . . ?
B2 B1 B3 B4 37.51(19) . . . . ?
B2 B1 B3 B5 100.7(2) . . . . ?
B2 B1 B3 B8 138.2(2) . . . . ?
B2 B1 B8 B3 -37.56(17) . . . . ?
B2 B1 B8 B5 0.0(2) . . . . ?
B2 B1 B8 B7 63.4(2) . . . . ?
B2 B1 B8 B9 100.82(19) . . . . ?
B2 B1 B9 C19 34.59(15) . . . . ?
B2 B1 B9 C20 -1.7(2) . . . . ?
B2 B1 B9 B7 -63.4(2) . . . . ?
B2 B1 B9 B8 -100.87(18) . . . . ?
B2 B3 B4 B5 138.34(18) . . . . ?
B2 B3 B4 B6 101.43(17) . . . . ?
B2 B3 B4 B10 37.80(18) . . . . ?
B2 B3 B5 B4 -37.11(16) . . . . ?
B2 B3 B5 B6 0.3(2) . . . . ?
B2 B3 B5 B7 63.9(2) . . . . ?
B2 B3 B5 B8 100.75(19) . . . . ?
B2 B3 B8 B1 37.20(17) . . . . ?
B2 B3 B8 B5 -100.6(2) . . . . ?
B2 B3 B8 B7 -63.8(2) . . . . ?
B2 B3 B8 B9 0.0(3) . . . . ?
B2 B4 B5 B3 37.41(16) . . . . ?
B2 B4 B5 B6 -100.96(18) . . . . ?
B2 B4 B5 B7 -63.8(2) . . . . ?
B2 B4 B5 B8 -0.4(2) . . . . ?
B2 B4 B6 C20 1.3(2) . . . . ?
B2 B4 B6 B5 100.76(19) . . . . ?
B2 B4 B6 B7 63.4(2) . . . . ?
B2 B4 B6 B10 -37.44(17) . . . . ?
B2 B4 B10 C19 38.55(16) . . . . ?
B2 B4 B10 C20 100.45(18) . . . . ?
B2 B4 B10 B6 138.25(19) . . . . ?
B3 B1 B2 C19 -135.28(19) . . . . ?
B3 B1 B2 B4 -37.67(17) . . . . ?
B3 B1 B2 B10 -100.31(19) . . . . ?
B3 B1 B8 B5 37.56(18) . . . . ?
B3 B1 B8 B7 101.0(2) . . . . ?
B3 B1 B8 B9 138.38(19) . . . . ?
B3 B1 B9 C19 98.35(18) . . . . ?
B3 B1 B9 C20 62.1(2) . . . . ?
B3 B1 B9 B7 0.4(2) . . . . ?
B3 B1 B9 B8 -37.11(18) . . . . ?
B3 B2 B4 B5 -37.25(18) . . . . ?
B3 B2 B4 B6 -100.2(2) . . . . ?
B3 B2 B4 B10 -137.8(2) . . . . ?
B3 B2 B10 C19 -97.71(18) . . . . ?
B3 B2 B10 C20 -61.26(19) . . . . ?
B3 B2 B10 B4 37.57(17) . . . . ?
B3 B2 B10 B6 -0.1(2) . . . . ?
B3 B4 B5 B6 -138.37(17) . . . . ?
B3 B4 B5 B7 -101.2(2) . . . . ?
B3 B4 B5 B8 -37.82(17) . . . . ?
B3 B4 B6 C20 -62.3(2) . . . . ?
B3 B4 B6 B5 37.08(16) . . . . ?
B3 B4 B6 B7 -0.3(2) . . . . ?
B3 B4 B6 B10 -101.12(17) . . . . ?
B3 B4 B10 C19 0.7(2) . . . . ?
B3 B4 B10 C20 62.6(2) . . . . ?
B3 B4 B10 B2 -37.87(18) . . . . ?
B3 B4 B10 B6 100.4(2) . . . . ?
B3 B5 B6 C20 62.4(2) . . . . ?
B3 B5 B6 B4 -37.40(17) . . . . ?
B3 B5 B6 B7 101.2(2) . . . . ?
B3 B5 B6 B10 -0.4(2) . . . . ?
B3 B5 B7 C20 -62.6(2) . . . . ?
B3 B5 B7 B6 -101.0(2) . . . . ?
B3 B5 B7 B8 37.02(18) . . . . ?
B3 B5 B7 B9 -0.6(3) . . . . ?
B3 B5 B8 B1 -37.52(17) . . . . ?
B3 B5 B8 B7 -138.87(19) . . . . ?
B3 B5 B8 B9 -100.8(2) . . . . ?
B3 B8 B9 C19 -1.1(2) . . . . ?
B3 B8 B9 C20 -63.0(2) . . . . ?
B3 B8 B9 B1 37.13(18) . . . . ?
B3 B8 B9 B7 -101.3(2) . . . . ?
B4 B2 B3 B1 137.7(2) . . . . ?
B4 B2 B3 B5 37.19(17) . . . . ?
B4 B2 B3 B8 100.4(2) . . . . ?
B4 B2 B10 C19 -135.28(19) . . . . ?
B4 B2 B10 C20 -98.83(17) . . . . ?
B4 B2 B10 B6 -37.66(16) . . . . ?
B4 B3 B5 B6 37.42(16) . . . . ?
B4 B3 B5 B7 101.02(19) . . . . ?
B4 B3 B5 B8 137.86(17) . . . . ?
B4 B3 B8 B1 100.30(18) . . . . ?
B4 B3 B8 B5 -37.54(16) . . . . ?
B4 B3 B8 B7 -0.7(2) . . . . ?
B4 B3 B8 B9 63.1(2) . . . . ?
B4 B5 B6 C20 99.83(19) . . . . ?
B4 B5 B6 B7 138.55(18) . . . . ?
B4 B5 B6 B10 37.04(16) . . . . ?
B4 B5 B7 C20 1.2(2) . . . . ?
B4 B5 B7 B6 -37.25(18) . . . . ?
B4 B5 B7 B8 100.8(2) . . . . ?
B4 B5 B7 B9 63.2(2) . . . . ?
B4 B5 B8 B1 0.3(2) . . . . ?
B4 B5 B8 B3 37.77(17) . . . . ?
B4 B5 B8 B7 -101.10(19) . . . . ?
B4 B5 B8 B9 -63.0(2) . . . . ?
B4 B6 B7 C20 -98.08(18) . . . . ?
B4 B6 B7 B5 37.36(16) . . . . ?
B4 B6 B7 B8 -0.2(2) . . . . ?
B4 B6 B7 B9 -63.0(2) . . . . ?
B4 B6 B10 C19 99.24(18) . . . . ?
B4 B6 B10 C20 135.91(18) . . . . ?
B4 B6 B10 B2 37.72(16) . . . . ?
B5 B3 B4 B2 -138.34(18) . . . . ?
B5 B3 B4 B6 -36.91(15) . . . . ?
B5 B3 B4 B10 -100.5(2) . . . . ?
B5 B3 B8 B1 137.84(19) . . . . ?
B5 B3 B8 B7 36.87(16) . . . . ?
B5 B3 B8 B9 100.7(2) . . . . ?
B5 B4 B6 C20 -99.42(19) . . . . ?
B5 B4 B6 B7 -37.33(16) . . . . ?
B5 B4 B6 B10 -138.20(18) . . . . ?
B5 B4 B10 C19 -62.6(2) . . . . ?
B5 B4 B10 C20 -0.7(2) . . . . ?
B5 B4 B10 B2 -101.2(2) . . . . ?
B5 B4 B10 B6 37.09(17) . . . . ?
B5 B6 B7 C20 -135.4(2) . . . . ?
B5 B6 B7 B8 -37.52(17) . . . . ?
B5 B6 B7 B9 -100.3(2) . . . . ?
B5 B6 B10 C19 61.8(2) . . . . ?
B5 B6 B10 C20 98.47(19) . . . . ?
B5 B6 B10 B2 0.3(2) . . . . ?
B5 B6 B10 B4 -37.44(17) . . . . ?
B5 B7 B8 B1 -100.2(2) . . . . ?
B5 B7 B8 B3 -36.84(17) . . . . ?
B5 B7 B8 B9 -137.5(2) . . . . ?
B5 B7 B9 C19 -61.1(2) . . . . ?
B5 B7 B9 C20 -97.8(2) . . . . ?
B5 B7 B9 B1 0.1(2) . . . . ?
B5 B7 B9 B8 37.88(18) . . . . ?
B5 B8 B9 C19 62.3(2) . . . . ?
B5 B8 B9 C20 0.3(3) . . . . ?
B5 B8 B9 B1 100.5(2) . . . . ?
B5 B8 B9 B7 -37.95(19) . . . . ?
B6 C20 C21 C22 -151.4(2) . . . . ?
B6 C20 C21 C26 29.0(3) . . . . ?
B6 C20 B7 B5 -38.93(18) . . . . ?
B6 C20 B7 B8 -101.6(2) . . . . ?
B6 C20 B7 B9 -140.3(2) . . . . ?
B6 C20 B9 C19 -100.41(19) . . . . ?
B6 C20 B9 B1 -64.7(2) . . . . ?
B6 C20 B9 B7 37.80(19) . . . . ?
B6 C20 B9 B8 -1.2(3) . . . . ?
B6 C20 B10 C19 138.14(17) . . . . ?
B6 C20 B10 B2 102.08(17) . . . . ?
B6 C20 B10 B4 38.87(16) . . . . ?
B6 B4 B5 B3 138.37(17) . . . . ?
B6 B4 B5 B7 37.16(17) . . . . ?
B6 B4 B5 B8 100.55(19) . . . . ?
B6 B4 B10 C19 -99.70(18) . . . . ?
B6 B4 B10 C20 -37.79(16) . . . . ?
B6 B4 B10 B2 -138.25(19) . . . . ?
B6 B5 B7 C20 38.40(16) . . . . ?
B6 B5 B7 B8 138.04(19) . . . . ?
B6 B5 B7 B9 100.43(19) . . . . ?
B6 B5 B8 B1 63.9(2) . . . . ?
B6 B5 B8 B3 101.4(2) . . . . ?
B6 B5 B8 B7 -37.45(18) . . . . ?
B6 B5 B8 B9 0.6(3) . . . . ?
B6 B7 B8 B1 -62.9(2) . . . . ?
B6 B7 B8 B3 0.5(2) . . . . ?
B6 B7 B8 B5 37.36(16) . . . . ?
B6 B7 B8 B9 -100.13(18) . . . . ?
B6 B7 B9 C19 1.9(2) . . . . ?
B6 B7 B9 C20 -34.85(16) . . . . ?
B6 B7 B9 B1 63.1(2) . . . . ?
B6 B7 B9 B8 100.8(2) . . . . ?
B7 C20 C21 C22 -75.8(3) . . . . ?
B7 C20 C21 C26 104.6(2) . . . . ?
B7 C20 B6 B4 102.3(2) . . . . ?
B7 C20 B6 B5 39.31(19) . . . . ?
B7 C20 B6 B10 140.90(19) . . . . ?
B7 C20 B9 C19 -138.22(17) . . . . ?
B7 C20 B9 B1 -102.50(18) . . . . ?
B7 C20 B9 B8 -39.02(18) . . . . ?
B7 C20 B10 C19 100.78(18) . . . . ?
B7 C20 B10 B2 64.7(2) . . . . ?
B7 C20 B10 B4 1.5(2) . . . . ?
B7 C20 B10 B6 -37.36(18) . . . . ?
B7 B5 B6 C20 -38.72(17) . . . . ?
B7 B5 B6 B4 -138.55(18) . . . . ?
B7 B5 B6 B10 -101.51(18) . . . . ?
B7 B5 B8 B1 101.35(19) . . . . ?
B7 B5 B8 B3 138.87(19) . . . . ?
B7 B5 B8 B9 38.08(19) . . . . ?
B7 B6 B10 C19 -1.9(2) . . . . ?
B7 B6 B10 C20 34.74(16) . . . . ?
B7 B6 B10 B2 -63.5(2) . . . . ?
B7 B6 B10 B4 -101.2(2) . . . . ?
B7 B8 B9 C19 100.21(19) . . . . ?
B7 B8 B9 C20 38.27(18) . . . . ?
B7 B8 B9 B1 138.41(19) . . . . ?
B8 B1 B2 C19 -97.86(19) . . . . ?
B8 B1 B2 B3 37.42(18) . . . . ?
B8 B1 B2 B4 -0.3(2) . . . . ?
B8 B1 B2 B10 -62.9(2) . . . . ?
B8 B1 B3 B2 -138.2(2) . . . . ?
B8 B1 B3 B4 -100.7(2) . . . . ?
B8 B1 B3 B5 -37.52(19) . . . . ?
B8 B1 B9 C19 135.46(17) . . . . ?
B8 B1 B9 C20 99.17(18) . . . . ?
B8 B1 B9 B7 37.48(17) . . . . ?
B8 B3 B4 B2 -100.87(18) . . . . ?
B8 B3 B4 B5 37.47(16) . . . . ?
B8 B3 B4 B6 0.6(2) . . . . ?
B8 B3 B4 B10 -63.1(2) . . . . ?
B8 B3 B5 B4 -137.86(17) . . . . ?
B8 B3 B5 B6 -100.45(19) . . . . ?
B8 B3 B5 B7 -36.85(18) . . . . ?
B8 B5 B6 C20 -1.3(3) . . . . ?
B8 B5 B6 B4 -101.2(2) . . . . ?
B8 B5 B6 B7 37.39(19) . . . . ?
B8 B5 B6 B10 -64.1(2) . . . . ?
B8 B5 B7 C20 -99.64(19) . . . . ?
B8 B5 B7 B6 -138.04(19) . . . . ?
B8 B5 B7 B9 -37.62(18) . . . . ?
B8 B7 B9 C19 -98.96(19) . . . . ?
B8 B7 B9 C20 -135.7(2) . . . . ?
B8 B7 B9 B1 -37.74(18) . . . . ?
B9 C19 C20 C21 -109.7(2) . . . . ?
B9 C19 C20 B6 105.65(18) . . . . ?
B9 C19 C20 B7 38.86(16) . . . . ?
B9 C19 C20 B10 144.39(16) . . . . ?
B9 C19 B1 B2 -140.90(17) . . . . ?
B9 C19 B1 B3 -101.5(2) . . . . ?
B9 C19 B1 B8 -38.83(16) . . . . ?
B9 C19 B2 B1 37.30(17) . . . . ?
B9 C19 B2 B3 -1.8(2) . . . . ?
B9 C19 B2 B4 -64.2(2) . . . . ?
B9 C19 B2 B10 -103.19(18) . . . . ?
B9 C19 B10 C20 -32.86(15) . . . . ?
B9 C19 B10 B2 105.70(18) . . . . ?
B9 C19 B10 B4 66.2(2) . . . . ?
B9 C19 B10 B6 3.2(2) . . . . ?
B9 C20 C21 C22 -1.8(3) . . . . ?
B9 C20 C21 C26 178.64(19) . . . . ?
B9 C20 B6 B4 64.6(2) . . . . ?
B9 C20 B6 B5 1.6(3) . . . . ?
B9 C20 B6 B7 -37.71(19) . . . . ?
B9 C20 B6 B10 103.2(2) . . . . ?
B9 C20 B7 B5 101.4(2) . . . . ?
B9 C20 B7 B6 140.3(2) . . . . ?
B9 C20 B7 B8 38.74(17) . . . . ?
B9 C20 B10 C19 33.04(15) . . . . ?
B9 C20 B10 B2 -3.0(2) . . . . ?
B9 C20 B10 B4 -66.22(19) . . . . ?
B9 C20 B10 B6 -105.10(18) . . . . ?
B9 B1 B2 C19 -35.06(15) . . . . ?
B9 B1 B2 B3 100.21(19) . . . . ?
B9 B1 B2 B4 62.5(2) . . . . ?
B9 B1 B2 B10 -0.1(2) . . . . ?
B9 B1 B3 B2 -101.45(19) . . . . ?
B9 B1 B3 B4 -63.9(2) . . . . ?
B9 B1 B3 B5 -0.7(2) . . . . ?
B9 B1 B3 B8 36.79(18) . . . . ?
B9 B1 B8 B3 -138.38(19) . . . . ?
B9 B1 B8 B5 -100.8(2) . . . . ?
B9 B1 B8 B7 -37.39(17) . . . . ?
B9 B7 B8 B1 37.24(17) . . . . ?
B9 B7 B8 B3 100.64(19) . . . . ?
B9 B7 B8 B5 137.5(2) . . . . ?
B10 C19 C20 C21 105.9(2) . . . . ?
B10 C19 C20 B6 -38.75(16) . . . . ?
B10 C19 C20 B7 -105.53(17) . . . . ?
B10 C19 C20 B9 -144.39(16) . . . . ?
B10 C19 B1 B2 -37.74(18) . . . . ?
B10 C19 B1 B3 1.7(3) . . . . ?
B10 C19 B1 B8 64.3(2) . . . . ?
B10 C19 B1 B9 103.16(18) . . . . ?
B10 C19 B2 B1 140.49(18) . . . . ?
B10 C19 B2 B3 101.37(19) . . . . ?
B10 C19 B2 B4 38.94(16) . . . . ?
B10 C19 B9 C20 33.13(15) . . . . ?
B10 C19 B9 B1 -105.56(17) . . . . ?
B10 C19 B9 B7 -3.2(2) . . . . ?
B10 C19 B9 B8 -66.1(2) . . . . ?
B10 C20 C21 C22 136.6(2) . . . . ?
B10 C20 C21 C26 -43.0(3) . . . . ?
B10 C20 B6 B4 -38.57(17) . . . . ?
B10 C20 B6 B5 -101.6(2) . . . . ?
B10 C20 B6 B7 -140.90(19) . . . . ?
B10 C20 B7 B5 -1.7(2) . . . . ?
B10 C20 B7 B6 37.26(18) . . . . ?
B10 C20 B7 B8 -64.3(2) . . . . ?
B10 C20 B7 B9 -103.06(19) . . . . ?
B10 C20 B9 C19 -32.77(14) . . . . ?
B10 C20 B9 B1 2.9(2) . . . . ?
B10 C20 B9 B7 105.45(18) . . . . ?
B10 C20 B9 B8 66.4(2) . . . . ?
B10 B2 B3 B1 100.42(19) . . . . ?
B10 B2 B3 B4 -37.32(16) . . . . ?
B10 B2 B3 B5 -0.1(2) . . . . ?
B10 B2 B3 B8 63.0(2) . . . . ?
B10 B2 B4 B3 137.8(2) . . . . ?
B10 B2 B4 B5 100.5(2) . . . . ?
B10 B2 B4 B6 37.52(17) . . . . ?
B10 B4 B5 B3 100.93(18) . . . . ?
B10 B4 B5 B6 -37.43(16) . . . . ?
B10 B4 B5 B7 -0.3(2) . . . . ?
B10 B4 B5 B8 63.1(2) . . . . ?
B10 B4 B6 C20 38.78(16) . . . . ?
B10 B4 B6 B5 138.20(18) . . . . ?
B10 B4 B6 B7 100.87(17) . . . . ?
B10 B6 B7 C20 -35.09(16) . . . . ?
B10 B6 B7 B5 100.4(2) . . . . ?
B10 B6 B7 B8 62.8(2) . . . . ?
B10 B6 B7 B9 0.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_20220602_zh_ny_a2_298k_0m
_database_code_depnum_ccdc_archive 'CCDC 2184820'
loop_
_audit_author_name
_audit_author_address
A-one-eity
;NJUPT
China
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H46 B10 Br N'
_chemical_formula_sum            'C41 H46 B10 Br N'
_chemical_formula_weight         740.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.865(2)
_cell_length_b                   14.318(3)
_cell_length_c                   14.458(3)
_cell_angle_alpha                111.101(7)
_cell_angle_beta                 109.463(7)
_cell_angle_gamma                103.101(7)
_cell_volume                     2153.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      68.276
_cell_measurement_theta_min      3.994
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.3825
_exptl_absorpt_correction_T_min  0.1989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1510 before and 0.0902 after correction.
The Ratio of minimum to maximum transmission is 0.5200.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            60412
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.568
_diffrn_reflns_theta_min         3.600
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6941
_reflns_number_total             7782
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0838P)²+0.7192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34a,H34b), C35(H35a,H35b), C36(H36a,H36b), C38(H38a,H38b), C39(H39a,
 H39b), C40(H40a,H40b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C26(H26), C28(H28), C29(H29),
  C31(H31)
2.c Idealised Me refined as rotating group:
 C37(H37a,H37b,H37c), C41(H41a,H41b,H41c)
2.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2a), B3(H3a), B4(H4a), B5(H5a), B6(H6), B7(H7), B8(H8a), B9(H9a),
 B10(H10a)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.22529(2) 1.12366(2) 0.34515(2) 0.06347(13) Uani 1 1 d . . . . .
N1 N 0.6350(2) 0.45474(16) 0.38803(18) 0.0626(5) Uani 1 1 d . . . . .
C1 C 0.5912(2) 0.34307(19) 0.3546(2) 0.0560(6) Uani 1 1 d . . . . .
C2 C 0.4771(3) 0.2639(2) 0.2798(3) 0.0677(7) Uani 1 1 d . . . . .
H2 H 0.415803 0.280146 0.241760 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4586(3) 0.1587(2) 0.2645(3) 0.0731(8) Uani 1 1 d . . . . .
H3 H 0.383226 0.103081 0.214890 0.088 Uiso 1 1 calc R U . . .
C4 C 0.5506(3) 0.1351(2) 0.3217(3) 0.0754(8) Uani 1 1 d . . . . .
H4 H 0.535446 0.063917 0.309278 0.091 Uiso 1 1 calc R U . . .
C5 C 0.6628(3) 0.2142(2) 0.3960(2) 0.0659(7) Uani 1 1 d . . . . .
H5 H 0.723448 0.196984 0.433576 0.079 Uiso 1 1 calc R U . . .
C6 C 0.6850(3) 0.3203(2) 0.4146(2) 0.0559(6) Uani 1 1 d . . . . .
C7 C 0.7884(2) 0.4212(2) 0.4864(2) 0.0556(6) Uani 1 1 d . . . . .
C8 C 0.9059(3) 0.4512(3) 0.5641(2) 0.0697(7) Uani 1 1 d . . . . .
H8 H 0.930322 0.399130 0.577837 0.084 Uiso 1 1 calc R U . . .
C9 C 0.9844(3) 0.5571(3) 0.6195(3) 0.0786(8) Uani 1 1 d . . . . .
H9 H 1.062453 0.577385 0.671321 0.094 Uiso 1 1 calc R U . . .
C10 C 0.9482(3) 0.6360(3) 0.5988(3) 0.0785(8) Uani 1 1 d . . . . .
H10 H 1.003315 0.707825 0.637063 0.094 Uiso 1 1 calc R U . . .
C11 C 0.8340(3) 0.6101(2) 0.5240(2) 0.0704(7) Uani 1 1 d . . . . .
H11 H 0.810968 0.662894 0.510713 0.085 Uiso 1 1 calc R U . . .
C12 C 0.7536(2) 0.5023(2) 0.4685(2) 0.0573(6) Uani 1 1 d . . . . .
C13 C 0.5636(2) 0.51018(17) 0.3524(2) 0.0543(5) Uani 1 1 d . . . . .
C14 C 0.5116(3) 0.4862(2) 0.2420(2) 0.0646(7) Uani 1 1 d . . . . .
H14 H 0.525219 0.435295 0.190755 0.078 Uiso 1 1 calc R U . . .
C15 C 0.4396(3) 0.53711(19) 0.20687(19) 0.0581(6) Uani 1 1 d . . . . .
H15 H 0.404691 0.519604 0.132039 0.070 Uiso 1 1 calc R U . . .
C16 C 0.41852(19) 0.61434(15) 0.28189(16) 0.0412(4) Uani 1 1 d . . . . .
C17 C 0.4722(2) 0.63866(19) 0.39297(18) 0.0558(6) Uani 1 1 d . . . . .
H17 H 0.459953 0.690278 0.444821 0.067 Uiso 1 1 calc R U . . .
C18 C 0.5439(3) 0.5866(2) 0.4273(2) 0.0617(6) Uani 1 1 d . . . . .
H18 H 0.579029 0.603601 0.501989 0.074 Uiso 1 1 calc R U . . .
C19 C 0.33134(18) 0.66197(14) 0.24199(15) 0.0388(4) Uani 1 1 d . . . . .
C20 C 0.38211(17) 0.78729(14) 0.24695(14) 0.0358(4) Uani 1 1 d . . . . .
C21 C 0.51281(17) 0.84633(14) 0.28746(14) 0.0359(4) Uani 1 1 d . . . . .
C22 C 0.58946(18) 0.91705(15) 0.40071(15) 0.0404(4) Uani 1 1 d . . . . .
H22 H 0.559526 0.923938 0.452095 0.049 Uiso 1 1 calc R U . . .
C23 C 0.70893(19) 0.97686(15) 0.43749(15) 0.0417(4) Uani 1 1 d . . . . .
H23 H 0.758722 1.023861 0.513014 0.050 Uiso 1 1 calc R U . . .
C24 C 0.75436(18) 0.96657(15) 0.36140(15) 0.0387(4) Uani 1 1 d . . . . .
C25 C 0.67861(18) 0.89524(15) 0.24807(15) 0.0401(4) Uani 1 1 d . . . . .
C26 C 0.55945(18) 0.83666(15) 0.21119(15) 0.0398(4) Uani 1 1 d . . . . .
H26 H 0.509672 0.790512 0.135495 0.048 Uiso 1 1 calc R U . . .
C27 C 0.87488(18) 1.01631(15) 0.37593(16) 0.0403(4) Uani 1 1 d . . . . .
C28 C 0.98023(19) 1.09451(16) 0.47000(17) 0.0459(5) Uani 1 1 d . . . . .
H28 H 0.980789 1.125553 0.538904 0.055 Uiso 1 1 calc R U . . .
C29 C 1.0842(2) 1.12579(17) 0.46031(19) 0.0491(5) Uani 1 1 d . . . . .
H29 H 1.155423 1.177844 0.522805 0.059 Uiso 1 1 calc R U . . .
C30 C 1.0820(2) 1.07930(17) 0.3571(2) 0.0488(5) Uani 1 1 d . . . . .
C31 C 0.9780(2) 1.00151(18) 0.26176(18) 0.0492(5) Uani 1 1 d . . . . .
H31 H 0.978020 0.971027 0.193088 0.059 Uiso 1 1 calc R U . . .
C32 C 0.87396(19) 0.97062(16) 0.27190(17) 0.0448(4) Uani 1 1 d . . . . .
C33 C 0.74834(19) 0.89119(17) 0.18062(16) 0.0454(4) Uani 1 1 d . . . . .
C34 C 0.7421(2) 0.77454(19) 0.12204(18) 0.0539(5) Uani 1 1 d . . . . .
H34A H 0.659319 0.726879 0.068172 0.065 Uiso 1 1 calc R U . . .
H34B H 0.788359 0.774680 0.081084 0.065 Uiso 1 1 calc R U . . .
C35 C 0.7874(3) 0.7267(2) 0.1984(2) 0.0646(6) Uani 1 1 d . . . . .
H35A H 0.873869 0.764567 0.241309 0.077 Uiso 1 1 calc R U . . .
H35B H 0.753859 0.740478 0.250500 0.077 Uiso 1 1 calc R U . . .
C36 C 0.7574(3) 0.6063(2) 0.1395(2) 0.0716(7) Uani 1 1 d . . . . .
H36A H 0.787240 0.591582 0.084623 0.086 Uiso 1 1 calc R U . . .
H36B H 0.670861 0.567715 0.100065 0.086 Uiso 1 1 calc R U . . .
C37 C 0.8091(4) 0.5628(3) 0.2167(3) 0.0937(10) Uani 1 1 d . . . . .
H37A H 0.779558 0.484868 0.175636 0.141 Uiso 1 1 calc R U . . .
H37B H 0.785765 0.582551 0.275195 0.141 Uiso 1 1 calc R U . . .
H37C H 0.895033 0.593157 0.248407 0.141 Uiso 1 1 calc R U . . .
C38 C 0.7032(2) 0.9313(2) 0.09491(18) 0.0529(5) Uani 1 1 d . . . . .
H38A H 0.752734 0.929990 0.056861 0.063 Uiso 1 1 calc R U . . .
H38B H 0.621892 0.880611 0.039596 0.063 Uiso 1 1 calc R U . . .
C39 C 0.7041(3) 1.0448(2) 0.1438(2) 0.0644(6) Uani 1 1 d . . . . .
H39A H 0.647554 1.043787 0.174471 0.077 Uiso 1 1 calc R U . . .
H39B H 0.783234 1.093880 0.205092 0.077 Uiso 1 1 calc R U . . .
C40 C 0.6736(3) 1.0901(3) 0.0640(2) 0.0753(8) Uani 1 1 d . . . . .
H40A H 0.594582 1.041245 0.002447 0.090 Uiso 1 1 calc R U . . .
H40B H 0.730558 1.092143 0.033767 0.090 Uiso 1 1 calc R U . . .
C41 C 0.6747(4) 1.2026(3) 0.1157(3) 0.0902(10) Uani 1 1 d . . . . .
H41A H 0.649316 1.224410 0.059307 0.135 Uiso 1 1 calc R U . . .
H41B H 0.754516 1.252895 0.172105 0.135 Uiso 1 1 calc R U . . .
H41C H 0.621119 1.202073 0.148608 0.135 Uiso 1 1 calc R U . . .
B1 B 0.1934(2) 0.58074(19) 0.1289(2) 0.0474(5) Uani 1 1 d . . . . .
H1 H 0.161683 0.491696 0.081676 0.057 Uiso 1 1 calc R U . . .
B2 B 0.3057(2) 0.66973(17) 0.12031(17) 0.0399(5) Uani 1 1 d . . . . .
H2A H 0.348460 0.638719 0.068376 0.048 Uiso 1 1 calc R U . . .
B3 B 0.2783(2) 0.78982(19) 0.13834(19) 0.0460(5) Uani 1 1 d . . . . .
H3A H 0.301795 0.836576 0.097114 0.055 Uiso 1 1 calc R U . . .
B4 B 0.2932(2) 0.85494(19) 0.2749(2) 0.0461(5) Uani 1 1 d . . . . .
H4A H 0.326157 0.944044 0.322862 0.055 Uiso 1 1 calc R U . . .
B5 B 0.3305(2) 0.77449(18) 0.33938(18) 0.0411(5) Uani 1 1 d . . . . .
H5A H 0.389446 0.811477 0.429268 0.049 Uiso 1 1 calc R U . . .
B6 B 0.2087(2) 0.6460(2) 0.2655(2) 0.0507(6) Uani 1 1 d . . . . .
H6 H 0.186757 0.599540 0.307530 0.061 Uiso 1 1 calc R U . . .
B7 B 0.1569(2) 0.6603(2) 0.0631(2) 0.0521(6) Uani 1 1 d . . . . .
H7 H 0.100939 0.622923 -0.027371 0.063 Uiso 1 1 calc R U . . .
B8 B 0.0958(2) 0.6457(2) 0.1530(2) 0.0581(6) Uani 1 1 d . . . . .
H8A H -0.000225 0.598953 0.121114 0.070 Uiso 1 1 calc R U . . .
B9 B 0.1480(2) 0.7751(2) 0.1594(2) 0.0576(6) Uani 1 1 d . . . . .
H9A H 0.085960 0.812237 0.131840 0.069 Uiso 1 1 calc R U . . .
B10 B 0.1810(2) 0.7656(2) 0.2847(2) 0.0543(6) Uani 1 1 d . . . . .
H10A H 0.140605 0.796656 0.339048 0.065 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C30 1.896(2) . ?
N1 C1 1.400(3) . ?
N1 C12 1.386(3) . ?
N1 C13 1.431(3) . ?
C1 C2 1.384(4) . ?
C1 C6 1.414(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C6 C7 1.436(4) . ?
C7 C8 1.400(4) . ?
C7 C12 1.412(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.361(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.403(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(4) . ?
C13 C14 1.380(3) . ?
C13 C18 1.375(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(3) . ?
C16 C17 1.388(3) . ?
C16 C19 1.502(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.731(2) . ?
C19 B1 1.713(3) . ?
C19 B2 1.728(3) . ?
C19 B5 1.721(3) . ?
C19 B6 1.706(3) . ?
C20 C21 1.493(3) . ?
C20 B2 1.727(3) . ?
C20 B3 1.707(3) . ?
C20 B4 1.714(3) . ?
C20 B5 1.724(3) . ?
C21 C22 1.399(3) . ?
C21 C26 1.401(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(3) . ?
C24 C25 1.399(3) . ?
C24 C27 1.459(3) . ?
C25 C26 1.374(3) . ?
C25 C33 1.525(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(3) . ?
C27 C32 1.402(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(3) . ?
C30 C31 1.386(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(3) . ?
C32 C33 1.520(3) . ?
C33 C34 1.545(3) . ?
C33 C38 1.545(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.525(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.505(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.507(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.516(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.504(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.506(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
B1 H1 1.1000 . ?
B1 B2 1.768(3) . ?
B1 B6 1.773(3) . ?
B1 B7 1.775(4) . ?
B1 B8 1.775(4) . ?
B2 H2A 1.1000 . ?
B2 B3 1.778(3) . ?
B2 B7 1.764(3) . ?
B3 H3A 1.1000 . ?
B3 B4 1.774(3) . ?
B3 B7 1.779(4) . ?
B3 B9 1.782(4) . ?
B4 H4A 1.1000 . ?
B4 B5 1.775(3) . ?
B4 B9 1.779(4) . ?
B4 B10 1.780(4) . ?
B5 H5A 1.1000 . ?
B5 B6 1.773(3) . ?
B5 B10 1.773(4) . ?
B6 H6 1.1000 . ?
B6 B8 1.781(4) . ?
B6 B10 1.771(4) . ?
B7 H7 1.1000 . ?
B7 B8 1.776(4) . ?
B7 B9 1.788(4) . ?
B8 H8A 1.1000 . ?
B8 B9 1.780(4) . ?
B8 B10 1.782(4) . ?
B9 H9A 1.1000 . ?
B9 B10 1.782(4) . ?
B10 H10A 1.1000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C13 124.6(2) . . ?
C12 N1 C1 108.59(19) . . ?
C12 N1 C13 126.5(2) . . ?
N1 C1 C6 108.2(2) . . ?
C2 C1 N1 129.3(2) . . ?
C2 C1 C6 122.5(2) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.6(3) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(2) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 107.4(2) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 133.7(3) . . ?
C8 C7 C6 134.5(2) . . ?
C8 C7 C12 118.9(3) . . ?
C12 C7 C6 106.6(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.8(3) . . ?
C12 C11 H11 121.1 . . ?
N1 C12 C7 109.2(2) . . ?
N1 C12 C11 129.3(2) . . ?
C11 C12 C7 121.5(3) . . ?
C14 C13 N1 120.5(2) . . ?
C18 C13 N1 120.5(2) . . ?
C18 C13 C14 119.0(2) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C19 120.84(18) . . ?
C17 C16 C15 118.02(19) . . ?
C17 C16 C19 120.89(18) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.9(2) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C16 C19 C20 120.32(16) . . ?
C16 C19 B1 121.03(16) . . ?
C16 C19 B2 119.41(16) . . ?
C16 C19 B5 118.24(16) . . ?
C16 C19 B6 120.41(17) . . ?
B1 C19 C20 109.40(15) . . ?
B1 C19 B2 61.81(13) . . ?
B1 C19 B5 112.88(16) . . ?
B2 C19 C20 59.91(11) . . ?
B5 C19 C20 59.92(11) . . ?
B5 C19 B2 110.90(14) . . ?
B6 C19 C20 109.62(15) . . ?
B6 C19 B1 62.46(14) . . ?
B6 C19 B2 112.48(16) . . ?
B6 C19 B5 62.32(13) . . ?
C21 C20 C19 119.71(14) . . ?
C21 C20 B2 117.46(16) . . ?
C21 C20 B3 120.18(16) . . ?
C21 C20 B4 121.80(15) . . ?
C21 C20 B5 119.80(15) . . ?
B2 C20 C19 59.96(11) . . ?
B3 C20 C19 109.88(15) . . ?
B3 C20 B2 62.34(12) . . ?
B3 C20 B4 62.46(13) . . ?
B3 C20 B5 112.84(16) . . ?
B4 C20 C19 109.58(15) . . ?
B4 C20 B2 112.82(15) . . ?
B4 C20 B5 62.15(13) . . ?
B5 C20 C19 59.76(11) . . ?
B5 C20 B2 110.80(15) . . ?
C22 C21 C20 121.04(17) . . ?
C22 C21 C26 118.74(18) . . ?
C26 C21 C20 120.11(16) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.06(18) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.79(17) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 119.53(19) . . ?
C23 C24 C27 131.76(18) . . ?
C25 C24 C27 108.69(17) . . ?
C24 C25 C33 110.81(18) . . ?
C26 C25 C24 120.76(18) . . ?
C26 C25 C33 128.37(17) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.11(17) . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C24 131.45(19) . . ?
C28 C27 C32 120.2(2) . . ?
C32 C27 C24 108.36(17) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 Br1 119.17(17) . . ?
C29 C30 C31 122.1(2) . . ?
C31 C30 Br1 118.71(17) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 C30 117.9(2) . . ?
C32 C31 H31 121.0 . . ?
C27 C32 C33 110.98(18) . . ?
C31 C32 C27 120.66(19) . . ?
C31 C32 C33 128.33(19) . . ?
C25 C33 C34 110.15(17) . . ?
C25 C33 C38 112.12(18) . . ?
C32 C33 C25 101.06(16) . . ?
C32 C33 C34 112.08(18) . . ?
C32 C33 C38 110.54(17) . . ?
C38 C33 C34 110.59(17) . . ?
C33 C34 H34A 108.4 . . ?
C33 C34 H34B 108.4 . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 C33 115.66(18) . . ?
C35 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 114.9(2) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C35 C36 C37 113.5(3) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 108.6 . . ?
C33 C38 H38B 108.6 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 C33 114.80(18) . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 C38 115.5(2) . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C39 C40 C41 113.8(2) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C19 B1 H1 123.5 . . ?
C19 B1 B2 59.51(12) . . ?
C19 B1 B6 58.56(13) . . ?
C19 B1 B7 106.27(16) . . ?
C19 B1 B8 105.95(17) . . ?
B2 B1 H1 121.8 . . ?
B2 B1 B6 107.49(16) . . ?
B2 B1 B7 59.75(14) . . ?
B2 B1 B8 107.66(18) . . ?
B6 B1 H1 121.8 . . ?
B6 B1 B7 108.10(18) . . ?
B6 B1 B8 60.27(16) . . ?
B7 B1 H1 122.0 . . ?
B7 B1 B8 60.04(16) . . ?
B8 B1 H1 122.1 . . ?
C19 B2 B1 58.68(12) . . ?
C19 B2 H2A 122.9 . . ?
C19 B2 B3 106.78(15) . . ?
C19 B2 B7 106.07(17) . . ?
C20 B2 C19 60.12(11) . . ?
C20 B2 B1 107.08(15) . . ?
C20 B2 H2A 123.0 . . ?
C20 B2 B3 58.28(11) . . ?
C20 B2 B7 105.89(16) . . ?
B1 B2 H2A 121.6 . . ?
B1 B2 B3 108.68(18) . . ?
B3 B2 H2A 121.8 . . ?
B7 B2 B1 60.32(15) . . ?
B7 B2 H2A 122.6 . . ?
B7 B2 B3 60.29(14) . . ?
C20 B3 B2 59.37(11) . . ?
C20 B3 H3A 123.5 . . ?
C20 B3 B4 58.96(12) . . ?
C20 B3 B7 106.10(16) . . ?
C20 B3 B9 106.01(17) . . ?
B2 B3 H3A 122.0 . . ?
B2 B3 B7 59.47(13) . . ?
B2 B3 B9 107.58(18) . . ?
B4 B3 B2 107.63(15) . . ?
B4 B3 H3A 121.7 . . ?
B4 B3 B7 108.16(18) . . ?
B4 B3 B9 60.04(15) . . ?
B7 B3 H3A 122.0 . . ?
B7 B3 B9 60.29(15) . . ?
B9 B3 H3A 122.1 . . ?
C20 B4 B3 58.58(12) . . ?
C20 B4 H4A 123.8 . . ?
C20 B4 B5 59.19(12) . . ?
C20 B4 B9 105.83(16) . . ?
C20 B4 B10 105.97(16) . . ?
B3 B4 H4A 121.9 . . ?
B3 B4 B5 107.32(15) . . ?
B3 B4 B9 60.20(15) . . ?
B3 B4 B10 107.97(17) . . ?
B5 B4 H4A 121.9 . . ?
B5 B4 B9 107.75(18) . . ?
B5 B4 B10 59.81(14) . . ?
B9 B4 H4A 122.0 . . ?
B9 B4 B10 60.09(16) . . ?
B10 B4 H4A 122.0 . . ?
C19 B5 C20 60.31(11) . . ?
C19 B5 B4 107.24(15) . . ?
C19 B5 H5A 122.8 . . ?
C19 B5 B6 58.41(13) . . ?
C19 B5 B10 105.73(16) . . ?
C20 B5 B4 58.65(12) . . ?
C20 B5 H5A 122.8 . . ?
C20 B5 B6 106.84(15) . . ?
C20 B5 B10 105.88(16) . . ?
B4 B5 H5A 121.6 . . ?
B6 B5 B4 108.43(17) . . ?
B6 B5 H5A 122.0 . . ?
B10 B5 B4 60.24(15) . . ?
B10 B5 H5A 122.8 . . ?
B10 B5 B6 59.92(15) . . ?
C19 B6 B1 58.98(13) . . ?
C19 B6 B5 59.28(12) . . ?
C19 B6 H6 123.4 . . ?
C19 B6 B8 106.01(18) . . ?
C19 B6 B10 106.50(17) . . ?
B1 B6 B5 107.64(17) . . ?
B1 B6 H6 121.7 . . ?
B1 B6 B8 59.93(15) . . ?
B5 B6 H6 121.8 . . ?
B5 B6 B8 107.85(19) . . ?
B8 B6 H6 122.1 . . ?
B10 B6 B1 108.24(19) . . ?
B10 B6 B5 60.02(14) . . ?
B10 B6 H6 121.7 . . ?
B10 B6 B8 60.24(15) . . ?
B1 B7 B3 108.33(16) . . ?
B1 B7 H7 121.6 . . ?
B1 B7 B8 59.99(16) . . ?
B1 B7 B9 108.02(19) . . ?
B2 B7 B1 59.93(13) . . ?
B2 B7 B3 60.23(13) . . ?
B2 B7 H7 121.8 . . ?
B2 B7 B8 107.77(18) . . ?
B2 B7 B9 107.91(17) . . ?
B3 B7 H7 121.5 . . ?
B3 B7 B9 59.94(15) . . ?
B8 B7 B3 107.99(18) . . ?
B8 B7 H7 121.9 . . ?
B8 B7 B9 59.91(17) . . ?
B9 B7 H7 121.8 . . ?
B1 B8 B6 59.80(15) . . ?
B1 B8 B7 59.96(15) . . ?
B1 B8 H8A 121.8 . . ?
B1 B8 B9 108.37(19) . . ?
B1 B8 B10 107.61(18) . . ?
B6 B8 H8A 122.1 . . ?
B6 B8 B10 59.59(15) . . ?
B7 B8 B6 107.66(19) . . ?
B7 B8 H8A 121.7 . . ?
B7 B8 B9 60.39(16) . . ?
B7 B8 B10 108.0(2) . . ?
B9 B8 B6 107.87(18) . . ?
B9 B8 H8A 121.4 . . ?
B9 B8 B10 60.04(16) . . ?
B10 B8 H8A 122.0 . . ?
B3 B9 B7 59.77(15) . . ?
B3 B9 H9A 122.0 . . ?
B3 B9 B10 107.54(17) . . ?
B4 B9 B3 59.77(14) . . ?
B4 B9 B7 107.54(18) . . ?
B4 B9 B8 108.08(19) . . ?
B4 B9 H9A 121.8 . . ?
B4 B9 B10 59.98(15) . . ?
B7 B9 H9A 122.2 . . ?
B8 B9 B3 107.69(18) . . ?
B8 B9 B7 59.70(16) . . ?
B8 B9 H9A 121.7 . . ?
B8 B9 B10 60.06(16) . . ?
B10 B9 B7 107.43(19) . . ?
B10 B9 H9A 121.9 . . ?
B4 B10 B8 107.91(19) . . ?
B4 B10 B9 59.92(15) . . ?
B4 B10 H10A 121.7 . . ?
B5 B10 B4 59.95(13) . . ?
B5 B10 B8 107.82(18) . . ?
B5 B10 B9 107.72(18) . . ?
B5 B10 H10A 121.9 . . ?
B6 B10 B4 108.31(18) . . ?
B6 B10 B5 60.06(14) . . ?
B6 B10 B8 60.16(16) . . ?
B6 B10 B9 108.21(18) . . ?
B6 B10 H10A 121.4 . . ?
B8 B10 H10A 121.8 . . ?
B9 B10 B8 59.90(16) . . ?
B9 B10 H10A 121.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C30 C31 C32 -179.56(15) . . . . ?
N1 C1 C2 C3 -178.7(3) . . . . ?
N1 C1 C6 C5 179.6(2) . . . . ?
N1 C1 C6 C7 0.1(3) . . . . ?
N1 C13 C14 C15 177.9(3) . . . . ?
N1 C13 C18 C17 -178.3(2) . . . . ?
C1 N1 C12 C7 1.1(3) . . . . ?
C1 N1 C12 C11 178.6(3) . . . . ?
C1 N1 C13 C14 -64.9(4) . . . . ?
C1 N1 C13 C18 113.8(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C6 C7 C8 -179.9(3) . . . . ?
C1 C6 C7 C12 0.6(3) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
C2 C1 C6 C7 -178.0(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C4 C5 C6 C7 178.4(3) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C5 C6 C7 C12 -178.9(3) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C6 C7 C8 C9 179.7(3) . . . . ?
C6 C7 C12 N1 -1.0(3) . . . . ?
C6 C7 C12 C11 -178.7(2) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C7 C12 N1 179.4(2) . . . . ?
C8 C7 C12 C11 1.6(4) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 N1 -178.5(3) . . . . ?
C10 C11 C12 C7 -1.3(4) . . . . ?
C12 N1 C1 C2 177.2(3) . . . . ?
C12 N1 C1 C6 -0.7(3) . . . . ?
C12 N1 C13 C14 122.2(3) . . . . ?
C12 N1 C13 C18 -59.1(4) . . . . ?
C12 C7 C8 C9 -0.8(4) . . . . ?
C13 N1 C1 C2 3.3(4) . . . . ?
C13 N1 C1 C6 -174.7(2) . . . . ?
C13 N1 C12 C7 174.9(2) . . . . ?
C13 N1 C12 C11 -7.6(5) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 C19 -174.3(2) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C15 C16 C19 C20 -98.0(2) . . . . ?
C15 C16 C19 B1 45.2(3) . . . . ?
C15 C16 C19 B2 -27.7(3) . . . . ?
C15 C16 C19 B5 -167.8(2) . . . . ?
C15 C16 C19 B6 119.4(2) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C16 C19 C20 C21 2.1(2) . . . . ?
C16 C19 C20 B2 108.58(19) . . . . ?
C16 C19 C20 B3 147.38(17) . . . . ?
C16 C19 C20 B4 -145.77(17) . . . . ?
C16 C19 C20 B5 -107.14(19) . . . . ?
C16 C19 B1 B2 -109.13(19) . . . . ?
C16 C19 B1 B6 110.6(2) . . . . ?
C16 C19 B1 B7 -147.78(18) . . . . ?
C16 C19 B1 B8 149.45(19) . . . . ?
C16 C19 B2 C20 -110.07(18) . . . . ?
C16 C19 B2 B1 111.68(19) . . . . ?
C16 C19 B2 B3 -146.31(17) . . . . ?
C16 C19 B2 B7 150.55(17) . . . . ?
C16 C19 B5 C20 110.56(18) . . . . ?
C16 C19 B5 B4 147.06(17) . . . . ?
C16 C19 B5 B6 -111.5(2) . . . . ?
C16 C19 B5 B10 -149.85(18) . . . . ?
C16 C19 B6 B1 -111.60(19) . . . . ?
C16 C19 B6 B5 108.16(19) . . . . ?
C16 C19 B6 B8 -150.27(18) . . . . ?
C16 C19 B6 B10 146.70(18) . . . . ?
C17 C16 C19 C20 87.8(2) . . . . ?
C17 C16 C19 B1 -129.0(2) . . . . ?
C17 C16 C19 B2 158.1(2) . . . . ?
C17 C16 C19 B5 18.0(3) . . . . ?
C17 C16 C19 B6 -54.8(3) . . . . ?
C18 C13 C14 C15 -0.8(4) . . . . ?
C19 C16 C17 C18 174.0(2) . . . . ?
C19 C20 C21 C22 -88.3(2) . . . . ?
C19 C20 C21 C26 95.65(19) . . . . ?
C19 C20 B2 B1 36.52(15) . . . . ?
C19 C20 B2 B3 138.29(17) . . . . ?
C19 C20 B2 B7 99.70(17) . . . . ?
C19 C20 B3 B2 -37.77(15) . . . . ?
C19 C20 B3 B4 102.32(16) . . . . ?
C19 C20 B3 B7 0.5(2) . . . . ?
C19 C20 B3 B9 63.50(19) . . . . ?
C19 C20 B4 B3 -102.80(16) . . . . ?
C19 C20 B4 B5 37.59(14) . . . . ?
C19 C20 B4 B9 -63.9(2) . . . . ?
C19 C20 B4 B10 -1.2(2) . . . . ?
C19 C20 B5 B4 -138.30(16) . . . . ?
C19 C20 B5 B6 -36.62(15) . . . . ?
C19 C20 B5 B10 -99.34(17) . . . . ?
C19 B1 B2 C20 -37.16(14) . . . . ?
C19 B1 B2 B3 -98.69(16) . . . . ?
C19 B1 B2 B7 -136.05(17) . . . . ?
C19 B1 B6 B5 35.23(15) . . . . ?
C19 B1 B6 B8 136.05(18) . . . . ?
C19 B1 B6 B10 98.67(18) . . . . ?
C19 B1 B7 B2 38.54(15) . . . . ?
C19 B1 B7 B3 1.3(2) . . . . ?
C19 B1 B7 B8 -99.33(18) . . . . ?
C19 B1 B7 B9 -62.1(2) . . . . ?
C19 B1 B8 B6 -38.02(16) . . . . ?
C19 B1 B8 B7 99.88(18) . . . . ?
C19 B1 B8 B9 62.4(2) . . . . ?
C19 B1 B8 B10 -1.1(2) . . . . ?
C19 B2 B3 C20 37.06(14) . . . . ?
C19 B2 B3 B4 1.8(2) . . . . ?
C19 B2 B3 B7 -99.26(18) . . . . ?
C19 B2 B3 B9 -61.5(2) . . . . ?
C19 B2 B7 B1 -38.10(14) . . . . ?
C19 B2 B7 B3 100.46(16) . . . . ?
C19 B2 B7 B8 -0.5(2) . . . . ?
C19 B2 B7 B9 62.8(2) . . . . ?
C19 B5 B6 B1 -35.11(16) . . . . ?
C19 B5 B6 B8 -98.37(18) . . . . ?
C19 B5 B6 B10 -136.40(18) . . . . ?
C19 B5 B10 B4 -101.16(16) . . . . ?
C19 B5 B10 B6 37.61(15) . . . . ?
C19 B5 B10 B8 -0.4(2) . . . . ?
C19 B5 B10 B9 -63.6(2) . . . . ?
C19 B6 B8 B1 38.23(16) . . . . ?
C19 B6 B8 B7 0.7(2) . . . . ?
C19 B6 B8 B9 -63.0(2) . . . . ?
C19 B6 B8 B10 -100.15(18) . . . . ?
C19 B6 B10 B4 -1.3(2) . . . . ?
C19 B6 B10 B5 -38.19(15) . . . . ?
C19 B6 B10 B8 99.32(19) . . . . ?
C19 B6 B10 B9 62.2(2) . . . . ?
C20 C19 B1 B2 37.65(14) . . . . ?
C20 C19 B1 B6 -102.59(17) . . . . ?
C20 C19 B1 B7 -1.0(2) . . . . ?
C20 C19 B1 B8 -63.8(2) . . . . ?
C20 C19 B2 B1 -138.25(16) . . . . ?
C20 C19 B2 B3 -36.24(14) . . . . ?
C20 C19 B2 B7 -99.38(16) . . . . ?
C20 C19 B5 B4 36.50(14) . . . . ?
C20 C19 B5 B6 137.91(17) . . . . ?
C20 C19 B5 B10 99.59(17) . . . . ?
C20 C19 B6 B1 102.23(16) . . . . ?
C20 C19 B6 B5 -38.01(14) . . . . ?
C20 C19 B6 B8 63.55(19) . . . . ?
C20 C19 B6 B10 0.5(2) . . . . ?
C20 C21 C22 C23 -175.95(17) . . . . ?
C20 C21 C26 C25 176.75(17) . . . . ?
C20 B2 B3 B4 -35.23(15) . . . . ?
C20 B2 B3 B7 -136.31(18) . . . . ?
C20 B2 B3 B9 -98.54(17) . . . . ?
C20 B2 B7 B1 -100.91(16) . . . . ?
C20 B2 B7 B3 37.65(15) . . . . ?
C20 B2 B7 B8 -63.3(2) . . . . ?
C20 B2 B7 B9 0.0(2) . . . . ?
C20 B3 B4 B5 -35.00(15) . . . . ?
C20 B3 B4 B9 -135.93(18) . . . . ?
C20 B3 B4 B10 -98.09(18) . . . . ?
C20 B3 B7 B1 -1.1(2) . . . . ?
C20 B3 B7 B2 -38.21(15) . . . . ?
C20 B3 B7 B8 62.4(2) . . . . ?
C20 B3 B7 B9 99.54(19) . . . . ?
C20 B3 B9 B4 38.32(15) . . . . ?
C20 B3 B9 B7 -99.69(17) . . . . ?
C20 B3 B9 B8 -62.7(2) . . . . ?
C20 B3 B9 B10 0.6(2) . . . . ?
C20 B4 B5 C19 -37.23(14) . . . . ?
C20 B4 B5 B6 -98.89(17) . . . . ?
C20 B4 B5 B10 -135.84(17) . . . . ?
C20 B4 B9 B3 -38.10(15) . . . . ?
C20 B4 B9 B7 -0.8(2) . . . . ?
C20 B4 B9 B8 62.3(2) . . . . ?
C20 B4 B9 B10 99.60(18) . . . . ?
C20 B4 B10 B5 38.49(14) . . . . ?
C20 B4 B10 B6 1.5(2) . . . . ?
C20 B4 B10 B8 -62.1(2) . . . . ?
C20 B4 B10 B9 -99.37(18) . . . . ?
C20 B5 B6 C19 37.48(14) . . . . ?
C20 B5 B6 B1 2.4(2) . . . . ?
C20 B5 B6 B8 -60.9(2) . . . . ?
C20 B5 B6 B10 -98.92(18) . . . . ?
C20 B5 B10 B4 -38.21(14) . . . . ?
C20 B5 B10 B6 100.56(17) . . . . ?
C20 B5 B10 B8 62.6(2) . . . . ?
C20 B5 B10 B9 -0.7(2) . . . . ?
C21 C20 B2 C19 110.16(17) . . . . ?
C21 C20 B2 B1 146.67(16) . . . . ?
C21 C20 B2 B3 -111.55(18) . . . . ?
C21 C20 B2 B7 -150.14(16) . . . . ?
C21 C20 B3 B2 107.31(18) . . . . ?
C21 C20 B3 B4 -112.60(19) . . . . ?
C21 C20 B3 B7 145.57(17) . . . . ?
C21 C20 B3 B9 -151.42(17) . . . . ?
C21 C20 B4 B3 110.11(19) . . . . ?
C21 C20 B4 B5 -109.50(18) . . . . ?
C21 C20 B4 B9 148.97(18) . . . . ?
C21 C20 B4 B10 -148.28(17) . . . . ?
C21 C20 B5 C19 -109.10(17) . . . . ?
C21 C20 B5 B4 112.60(18) . . . . ?
C21 C20 B5 B6 -145.72(17) . . . . ?
C21 C20 B5 B10 151.56(16) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C22 C23 C24 C27 -178.31(18) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C23 C24 C25 C33 -176.40(17) . . . . ?
C23 C24 C27 C28 -4.4(4) . . . . ?
C23 C24 C27 C32 175.0(2) . . . . ?
C24 C25 C26 C21 -1.2(3) . . . . ?
C24 C25 C33 C32 -0.2(2) . . . . ?
C24 C25 C33 C34 118.46(19) . . . . ?
C24 C25 C33 C38 -117.93(19) . . . . ?
C24 C27 C28 C29 178.57(19) . . . . ?
C24 C27 C32 C31 -178.57(18) . . . . ?
C24 C27 C32 C33 3.1(2) . . . . ?
C25 C24 C27 C28 177.4(2) . . . . ?
C25 C24 C27 C32 -3.2(2) . . . . ?
C25 C33 C34 C35 -57.0(3) . . . . ?
C25 C33 C38 C39 55.9(3) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
C26 C25 C33 C32 -177.39(19) . . . . ?
C26 C25 C33 C34 -58.7(3) . . . . ?
C26 C25 C33 C38 64.9(3) . . . . ?
C27 C24 C25 C26 179.49(17) . . . . ?
C27 C24 C25 C33 2.1(2) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C27 C32 C33 C25 -1.8(2) . . . . ?
C27 C32 C33 C34 -119.09(19) . . . . ?
C27 C32 C33 C38 117.04(19) . . . . ?
C28 C27 C32 C31 0.9(3) . . . . ?
C28 C27 C32 C33 -177.36(18) . . . . ?
C28 C29 C30 Br1 179.68(15) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C27 -0.6(3) . . . . ?
C30 C31 C32 C33 177.4(2) . . . . ?
C31 C32 C33 C25 -180.0(2) . . . . ?
C31 C32 C33 C34 62.8(3) . . . . ?
C31 C32 C33 C38 -61.1(3) . . . . ?
C32 C27 C28 C29 -0.8(3) . . . . ?
C32 C33 C34 C35 54.6(3) . . . . ?
C32 C33 C38 C39 -56.1(3) . . . . ?
C33 C25 C26 C21 175.76(19) . . . . ?
C33 C34 C35 C36 167.8(2) . . . . ?
C33 C38 C39 C40 173.5(2) . . . . ?
C34 C33 C38 C39 179.2(2) . . . . ?
C34 C35 C36 C37 176.9(3) . . . . ?
C38 C33 C34 C35 178.5(2) . . . . ?
C38 C39 C40 C41 179.6(3) . . . . ?
B1 C19 C20 C21 -144.94(17) . . . . ?
B1 C19 C20 B2 -38.48(15) . . . . ?
B1 C19 C20 B3 0.3(2) . . . . ?
B1 C19 C20 B4 67.18(18) . . . . ?
B1 C19 C20 B5 105.81(17) . . . . ?
B1 C19 B2 C20 138.25(16) . . . . ?
B1 C19 B2 B3 102.01(18) . . . . ?
B1 C19 B2 B7 38.87(16) . . . . ?
B1 C19 B5 C20 -99.92(16) . . . . ?
B1 C19 B5 B4 -63.4(2) . . . . ?
B1 C19 B5 B6 37.99(17) . . . . ?
B1 C19 B5 B10 -0.3(2) . . . . ?
B1 C19 B6 B5 -140.24(17) . . . . ?
B1 C19 B6 B8 -38.67(16) . . . . ?
B1 C19 B6 B10 -101.70(19) . . . . ?
B1 B2 B3 C20 98.95(17) . . . . ?
B1 B2 B3 B4 63.7(2) . . . . ?
B1 B2 B3 B7 -37.37(16) . . . . ?
B1 B2 B3 B9 0.4(2) . . . . ?
B1 B2 B7 B3 138.56(17) . . . . ?
B1 B2 B7 B8 37.59(17) . . . . ?
B1 B2 B7 B9 100.9(2) . . . . ?
B1 B6 B8 B7 -37.52(17) . . . . ?
B1 B6 B8 B9 -101.3(2) . . . . ?
B1 B6 B8 B10 -138.38(19) . . . . ?
B1 B6 B10 B4 -63.3(2) . . . . ?
B1 B6 B10 B5 -100.27(18) . . . . ?
B1 B6 B10 B8 37.25(18) . . . . ?
B1 B6 B10 B9 0.1(2) . . . . ?
B1 B7 B8 B6 37.45(17) . . . . ?
B1 B7 B8 B9 138.37(18) . . . . ?
B1 B7 B8 B10 100.4(2) . . . . ?
B1 B7 B9 B3 101.18(19) . . . . ?
B1 B7 B9 B4 63.9(2) . . . . ?
B1 B7 B9 B8 -37.22(18) . . . . ?
B1 B7 B9 B10 0.7(2) . . . . ?
B1 B8 B9 B3 0.3(2) . . . . ?
B1 B8 B9 B4 -62.9(2) . . . . ?
B1 B8 B9 B7 37.30(17) . . . . ?
B1 B8 B9 B10 -100.2(2) . . . . ?
B1 B8 B10 B4 64.2(2) . . . . ?
B1 B8 B10 B5 0.9(3) . . . . ?
B1 B8 B10 B6 -37.03(18) . . . . ?
B1 B8 B10 B9 101.5(2) . . . . ?
B2 C19 C20 C21 -106.46(18) . . . . ?
B2 C19 C20 B3 38.81(16) . . . . ?
B2 C19 C20 B4 105.66(16) . . . . ?
B2 C19 C20 B5 144.29(17) . . . . ?
B2 C19 B1 B6 -140.23(17) . . . . ?
B2 C19 B1 B7 -38.65(16) . . . . ?
B2 C19 B1 B8 -101.42(19) . . . . ?
B2 C19 B5 C20 -32.73(15) . . . . ?
B2 C19 B5 B4 3.8(2) . . . . ?
B2 C19 B5 B6 105.18(18) . . . . ?
B2 C19 B5 B10 66.9(2) . . . . ?
B2 C19 B6 B1 37.60(16) . . . . ?
B2 C19 B6 B5 -102.64(16) . . . . ?
B2 C19 B6 B8 -1.1(2) . . . . ?
B2 C19 B6 B10 -64.1(2) . . . . ?
B2 C20 C21 C22 -157.59(16) . . . . ?
B2 C20 C21 C26 26.3(2) . . . . ?
B2 C20 B3 B4 140.09(17) . . . . ?
B2 C20 B3 B7 38.26(16) . . . . ?
B2 C20 B3 B9 101.27(18) . . . . ?
B2 C20 B4 B3 -38.06(16) . . . . ?
B2 C20 B4 B5 102.33(16) . . . . ?
B2 C20 B4 B9 0.8(2) . . . . ?
B2 C20 B4 B10 63.5(2) . . . . ?
B2 C20 B5 C19 32.72(14) . . . . ?
B2 C20 B5 B4 -105.58(17) . . . . ?
B2 C20 B5 B6 -3.9(2) . . . . ?
B2 C20 B5 B10 -66.62(19) . . . . ?
B2 B1 B6 C19 -35.30(15) . . . . ?
B2 B1 B6 B5 -0.1(2) . . . . ?
B2 B1 B6 B8 100.7(2) . . . . ?
B2 B1 B6 B10 63.4(2) . . . . ?
B2 B1 B7 B3 -37.24(16) . . . . ?
B2 B1 B7 B8 -137.87(18) . . . . ?
B2 B1 B7 B9 -100.68(19) . . . . ?
B2 B1 B8 B6 -100.45(18) . . . . ?
B2 B1 B8 B7 37.45(16) . . . . ?
B2 B1 B8 B9 0.0(2) . . . . ?
B2 B1 B8 B10 -63.5(2) . . . . ?
B2 B3 B4 C20 35.40(15) . . . . ?
B2 B3 B4 B5 0.4(2) . . . . ?
B2 B3 B4 B9 -100.53(19) . . . . ?
B2 B3 B4 B10 -62.7(2) . . . . ?
B2 B3 B7 B1 37.11(16) . . . . ?
B2 B3 B7 B8 100.60(19) . . . . ?
B2 B3 B7 B9 137.76(18) . . . . ?
B2 B3 B9 B4 100.61(17) . . . . ?
B2 B3 B9 B7 -37.41(16) . . . . ?
B2 B3 B9 B8 -0.4(2) . . . . ?
B2 B3 B9 B10 62.9(2) . . . . ?
B2 B7 B8 B1 -37.57(16) . . . . ?
B2 B7 B8 B6 -0.1(2) . . . . ?
B2 B7 B8 B9 100.81(19) . . . . ?
B2 B7 B8 B10 62.8(2) . . . . ?
B2 B7 B9 B3 37.83(17) . . . . ?
B2 B7 B9 B4 0.5(3) . . . . ?
B2 B7 B9 B8 -100.6(2) . . . . ?
B2 B7 B9 B10 -62.7(2) . . . . ?
B3 C20 C21 C22 130.04(18) . . . . ?
B3 C20 C21 C26 -46.1(2) . . . . ?
B3 C20 B2 C19 -138.29(17) . . . . ?
B3 C20 B2 B1 -101.77(19) . . . . ?
B3 C20 B2 B7 -38.59(16) . . . . ?
B3 C20 B4 B5 140.39(17) . . . . ?
B3 C20 B4 B9 38.86(17) . . . . ?
B3 C20 B4 B10 101.61(18) . . . . ?
B3 C20 B5 C19 100.47(16) . . . . ?
B3 C20 B5 B4 -37.84(16) . . . . ?
B3 C20 B5 B6 63.8(2) . . . . ?
B3 C20 B5 B10 1.1(2) . . . . ?
B3 B2 B7 B1 -138.56(17) . . . . ?
B3 B2 B7 B8 -100.97(19) . . . . ?
B3 B2 B7 B9 -37.70(18) . . . . ?
B3 B4 B5 C19 -2.5(2) . . . . ?
B3 B4 B5 C20 34.74(15) . . . . ?
B3 B4 B5 B6 -64.1(2) . . . . ?
B3 B4 B5 B10 -101.10(19) . . . . ?
B3 B4 B9 B7 37.31(18) . . . . ?
B3 B4 B9 B8 100.4(2) . . . . ?
B3 B4 B9 B10 137.69(18) . . . . ?
B3 B4 B10 B5 99.98(17) . . . . ?
B3 B4 B10 B6 63.0(2) . . . . ?
B3 B4 B10 B8 -0.7(2) . . . . ?
B3 B4 B10 B9 -37.88(17) . . . . ?
B3 B7 B8 B1 -101.20(18) . . . . ?
B3 B7 B8 B6 -63.8(2) . . . . ?
B3 B7 B8 B9 37.17(17) . . . . ?
B3 B7 B8 B10 -0.8(3) . . . . ?
B3 B7 B9 B4 -37.31(17) . . . . ?
B3 B7 B9 B8 -138.40(18) . . . . ?
B3 B7 B9 B10 -100.52(19) . . . . ?
B3 B9 B10 B4 37.58(16) . . . . ?
B3 B9 B10 B5 0.0(2) . . . . ?
B3 B9 B10 B6 -63.5(2) . . . . ?
B3 B9 B10 B8 -100.7(2) . . . . ?
B4 C20 C21 C22 55.6(2) . . . . ?
B4 C20 C21 C26 -120.47(19) . . . . ?
B4 C20 B2 C19 -100.18(17) . . . . ?
B4 C20 B2 B1 -63.7(2) . . . . ?
B4 C20 B2 B3 38.11(17) . . . . ?
B4 C20 B2 B7 -0.5(2) . . . . ?
B4 C20 B3 B2 -140.09(17) . . . . ?
B4 C20 B3 B7 -101.83(19) . . . . ?
B4 C20 B3 B9 -38.82(16) . . . . ?
B4 C20 B5 C19 138.30(16) . . . . ?
B4 C20 B5 B6 101.68(18) . . . . ?
B4 C20 B5 B10 38.96(16) . . . . ?
B4 B3 B7 B1 -63.1(2) . . . . ?
B4 B3 B7 B2 -100.17(17) . . . . ?
B4 B3 B7 B8 0.4(2) . . . . ?
B4 B3 B7 B9 37.59(17) . . . . ?
B4 B3 B9 B7 -138.01(18) . . . . ?
B4 B3 B9 B8 -101.0(2) . . . . ?
B4 B3 B9 B10 -37.68(16) . . . . ?
B4 B5 B6 C19 99.31(17) . . . . ?
B4 B5 B6 B1 64.2(2) . . . . ?
B4 B5 B6 B8 0.9(2) . . . . ?
B4 B5 B6 B10 -37.09(17) . . . . ?
B4 B5 B10 B6 138.77(17) . . . . ?
B4 B5 B10 B8 100.8(2) . . . . ?
B4 B5 B10 B9 37.55(17) . . . . ?
B4 B9 B10 B5 -37.56(16) . . . . ?
B4 B9 B10 B6 -101.05(19) . . . . ?
B4 B9 B10 B8 -138.29(19) . . . . ?
B5 C19 C20 C21 109.25(18) . . . . ?
B5 C19 C20 B2 -144.29(17) . . . . ?
B5 C19 C20 B3 -105.48(17) . . . . ?
B5 C19 C20 B4 -38.63(15) . . . . ?
B5 C19 B1 B2 102.30(17) . . . . ?
B5 C19 B1 B6 -37.93(17) . . . . ?
B5 C19 B1 B7 63.7(2) . . . . ?
B5 C19 B1 B8 0.9(2) . . . . ?
B5 C19 B2 C20 32.73(15) . . . . ?
B5 C19 B2 B1 -105.52(18) . . . . ?
B5 C19 B2 B3 -3.5(2) . . . . ?
B5 C19 B2 B7 -66.65(19) . . . . ?
B5 C19 B6 B1 140.24(17) . . . . ?
B5 C19 B6 B8 101.57(19) . . . . ?
B5 C19 B6 B10 38.54(16) . . . . ?
B5 C20 C21 C22 -18.2(2) . . . . ?
B5 C20 C21 C26 165.68(16) . . . . ?
B5 C20 B2 C19 -32.65(15) . . . . ?
B5 C20 B2 B1 3.9(2) . . . . ?
B5 C20 B2 B3 105.64(18) . . . . ?
B5 C20 B2 B7 67.05(19) . . . . ?
B5 C20 B3 B2 -102.38(16) . . . . ?
B5 C20 B3 B4 37.71(16) . . . . ?
B5 C20 B3 B7 -64.1(2) . . . . ?
B5 C20 B3 B9 -1.1(2) . . . . ?
B5 C20 B4 B3 -140.39(17) . . . . ?
B5 C20 B4 B9 -101.53(19) . . . . ?
B5 C20 B4 B10 -38.78(16) . . . . ?
B5 B4 B9 B3 -100.18(17) . . . . ?
B5 B4 B9 B7 -62.9(2) . . . . ?
B5 B4 B9 B8 0.2(2) . . . . ?
B5 B4 B9 B10 37.51(16) . . . . ?
B5 B4 B10 B6 -36.98(16) . . . . ?
B5 B4 B10 B8 -100.6(2) . . . . ?
B5 B4 B10 B9 -137.86(18) . . . . ?
B5 B6 B8 B1 100.45(18) . . . . ?
B5 B6 B8 B7 62.9(2) . . . . ?
B5 B6 B8 B9 -0.8(2) . . . . ?
B5 B6 B8 B10 -37.93(17) . . . . ?
B5 B6 B10 B4 36.93(16) . . . . ?
B5 B6 B10 B8 137.51(19) . . . . ?
B5 B6 B10 B9 100.4(2) . . . . ?
B6 C19 C20 C21 148.32(17) . . . . ?
B6 C19 C20 B2 -105.22(17) . . . . ?
B6 C19 C20 B3 -66.41(19) . . . . ?
B6 C19 C20 B4 0.44(19) . . . . ?
B6 C19 C20 B5 39.07(15) . . . . ?
B6 C19 B1 B2 140.23(17) . . . . ?
B6 C19 B1 B7 101.58(19) . . . . ?
B6 C19 B1 B8 38.82(18) . . . . ?
B6 C19 B2 C20 100.39(16) . . . . ?
B6 C19 B2 B1 -37.86(16) . . . . ?
B6 C19 B2 B3 64.1(2) . . . . ?
B6 C19 B2 B7 1.0(2) . . . . ?
B6 C19 B5 C20 -137.91(17) . . . . ?
B6 C19 B5 B4 -101.41(19) . . . . ?
B6 C19 B5 B10 -38.32(17) . . . . ?
B6 B1 B2 C19 34.90(16) . . . . ?
B6 B1 B2 C20 -2.3(2) . . . . ?
B6 B1 B2 B3 -63.8(2) . . . . ?
B6 B1 B2 B7 -101.1(2) . . . . ?
B6 B1 B7 B2 100.10(18) . . . . ?
B6 B1 B7 B3 62.9(2) . . . . ?
B6 B1 B7 B8 -37.77(17) . . . . ?
B6 B1 B7 B9 -0.6(2) . . . . ?
B6 B1 B8 B7 137.90(18) . . . . ?
B6 B1 B8 B9 100.4(2) . . . . ?
B6 B1 B8 B10 36.94(18) . . . . ?
B6 B5 B10 B4 -138.77(17) . . . . ?
B6 B5 B10 B8 -37.98(18) . . . . ?
B6 B5 B10 B9 -101.22(19) . . . . ?
B6 B8 B9 B3 63.5(2) . . . . ?
B6 B8 B9 B4 0.4(3) . . . . ?
B6 B8 B9 B7 100.6(2) . . . . ?
B6 B8 B9 B10 -36.90(18) . . . . ?
B6 B8 B10 B4 101.3(2) . . . . ?
B6 B8 B10 B5 37.94(18) . . . . ?
B6 B8 B10 B9 138.50(19) . . . . ?
B7 B1 B2 C19 136.05(17) . . . . ?
B7 B1 B2 C20 98.89(17) . . . . ?
B7 B1 B2 B3 37.36(15) . . . . ?
B7 B1 B6 C19 -98.38(18) . . . . ?
B7 B1 B6 B5 -63.1(2) . . . . ?
B7 B1 B6 B8 37.67(18) . . . . ?
B7 B1 B6 B10 0.3(2) . . . . ?
B7 B1 B8 B6 -137.90(18) . . . . ?
B7 B1 B8 B9 -37.48(17) . . . . ?
B7 B1 B8 B10 -101.0(2) . . . . ?
B7 B2 B3 C20 136.31(18) . . . . ?
B7 B2 B3 B4 101.1(2) . . . . ?
B7 B2 B3 B9 37.77(17) . . . . ?
B7 B3 B4 C20 98.23(17) . . . . ?
B7 B3 B4 B5 63.2(2) . . . . ?
B7 B3 B4 B9 -37.70(17) . . . . ?
B7 B3 B4 B10 0.1(2) . . . . ?
B7 B3 B9 B4 138.01(18) . . . . ?
B7 B3 B9 B8 36.99(17) . . . . ?
B7 B3 B9 B10 100.3(2) . . . . ?
B7 B8 B9 B3 -37.02(17) . . . . ?
B7 B8 B9 B4 -100.2(2) . . . . ?
B7 B8 B9 B10 -137.47(19) . . . . ?
B7 B8 B10 B4 0.9(3) . . . . ?
B7 B8 B10 B5 -62.4(2) . . . . ?
B7 B8 B10 B6 -100.3(2) . . . . ?
B7 B8 B10 B9 38.16(19) . . . . ?
B7 B9 B10 B4 100.6(2) . . . . ?
B7 B9 B10 B5 63.0(2) . . . . ?
B7 B9 B10 B6 -0.5(2) . . . . ?
B7 B9 B10 B8 -37.72(18) . . . . ?
B8 B1 B2 C19 98.46(18) . . . . ?
B8 B1 B2 C20 61.3(2) . . . . ?
B8 B1 B2 B3 -0.2(2) . . . . ?
B8 B1 B2 B7 -37.59(17) . . . . ?
B8 B1 B6 C19 -136.05(18) . . . . ?
B8 B1 B6 B5 -100.8(2) . . . . ?
B8 B1 B6 B10 -37.38(18) . . . . ?
B8 B1 B7 B2 137.87(18) . . . . ?
B8 B1 B7 B3 100.6(2) . . . . ?
B8 B1 B7 B9 37.19(18) . . . . ?
B8 B6 B10 B4 -100.6(2) . . . . ?
B8 B6 B10 B5 -137.51(19) . . . . ?
B8 B6 B10 B9 -37.12(18) . . . . ?
B8 B7 B9 B3 138.40(18) . . . . ?
B8 B7 B9 B4 101.1(2) . . . . ?
B8 B7 B9 B10 37.88(18) . . . . ?
B8 B9 B10 B4 138.29(19) . . . . ?
B8 B9 B10 B5 100.7(2) . . . . ?
B8 B9 B10 B6 37.24(18) . . . . ?
B9 B3 B4 C20 135.93(18) . . . . ?
B9 B3 B4 B5 100.93(19) . . . . ?
B9 B3 B4 B10 37.83(17) . . . . ?
B9 B3 B7 B1 -100.6(2) . . . . ?
B9 B3 B7 B2 -137.76(18) . . . . ?
B9 B3 B7 B8 -37.16(18) . . . . ?
B9 B4 B5 C19 61.0(2) . . . . ?
B9 B4 B5 C20 98.20(18) . . . . ?
B9 B4 B5 B6 -0.7(2) . . . . ?
B9 B4 B5 B10 -37.64(17) . . . . ?
B9 B4 B10 B5 137.86(18) . . . . ?
B9 B4 B10 B6 100.88(19) . . . . ?
B9 B4 B10 B8 37.23(18) . . . . ?
B9 B7 B8 B1 -138.37(18) . . . . ?
B9 B7 B8 B6 -100.9(2) . . . . ?
B9 B7 B8 B10 -38.00(18) . . . . ?
B9 B8 B10 B4 -37.24(18) . . . . ?
B9 B8 B10 B5 -100.6(2) . . . . ?
B9 B8 B10 B6 -138.50(19) . . . . ?
B10 B4 B5 C19 98.60(18) . . . . ?
B10 B4 B5 C20 135.84(17) . . . . ?
B10 B4 B5 B6 36.95(16) . . . . ?
B10 B4 B9 B3 -137.69(18) . . . . ?
B10 B4 B9 B7 -100.4(2) . . . . ?
B10 B4 B9 B8 -37.34(18) . . . . ?
B10 B5 B6 C19 136.40(18) . . . . ?
B10 B5 B6 B1 101.3(2) . . . . ?
B10 B5 B6 B8 38.03(18) . . . . ?
B10 B6 B8 B1 138.38(19) . . . . ?
B10 B6 B8 B7 100.9(2) . . . . ?
B10 B6 B8 B9 37.10(18) . . . . ?
B10 B8 B9 B3 100.45(19) . . . . ?
B10 B8 B9 B4 37.31(18) . . . . ?
B10 B8 B9 B7 137.47(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 281.0 83.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
