#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:41:30 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/69/7246900.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246900
loop_
_publ_author_name
'Pietrzak, Anna'
'Carr, Michael J.'
'Kaszyński, Piotr'
_publ_section_title
;
 Substituent effects on the [1-closo-CB9H10]− anion geometry:
 experimental and DFT studies
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3790
_journal_page_last               3798
_journal_paper_doi               10.1039/D3CE00357D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C7 H15 B9 N3), 4(C8 H20 N), 2Br'
_chemical_formula_sum            'C46 H110 B18 Br2 N10'
_chemical_formula_weight         1157.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-11-21 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                104.577(5)
_cell_angle_beta                 92.623(4)
_cell_angle_gamma                90.179(5)
_cell_formula_units_Z            2
_cell_length_a                   9.06020(10)
_cell_length_b                   16.88030(10)
_cell_length_c                   22.9672(2)
_cell_measurement_reflns_used    12321
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.89
_cell_volume                     3395.56(9)
_computing_cell_refinement
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_data_reduction
;
  DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
  ORTEP3 for Windows (Farrugia, 1997)
  XSeed (Barbour, 2001)
;
_computing_publication_material
;
 'enCIFer (CCDC, 2002)'
;
_computing_structure_refinement
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_structure_solution
;
  SHELXS-97 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
   Detector set at 30mm from sample with different 2theta offsets 
   1 degree phi exposures for chi=0 degree settings
   1 degree omega exposures for chi=90 degree settings
;
_diffrn_radiation_detector       'CCD plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42246
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_correction_T_min  0.4969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         13239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0579
_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)+(0.0654P)²+2.9989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                10459
_reflns_number_total             13239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce00357d2.cif
_cod_data_source_block           1j_AF79Ai
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7246896--7246900.cif.
;
_cod_original_cell_volume        3395.56(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7246900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br20 Br 0.83423(4) 0.35590(2) 0.547211(16) 0.04708(12) Uani 1 1 d . . .
Br21 Br 1.33227(3) 0.14821(2) 0.458528(15) 0.04126(11) Uani 1 1 d . . .
N11 N 1.0082(3) 0.4617(2) 0.75172(13) 0.0524(8) Uani 1 1 d . . .
N11' N 1.4673(3) 0.0492(2) 0.25153(13) 0.0571(8) Uani 1 1 d . . .
N12 N 1.1378(3) 0.4871(2) 0.75083(12) 0.0461(7) Uani 1 1 d . . .
N12' N 1.6007(3) 0.0283(2) 0.25186(14) 0.0545(8) Uani 1 1 d . . .
N19 N 1.4767(3) 0.3122(2) 0.56498(15) 0.0550(8) Uani 1 1 d . . .
H19A H 1.5705 0.3254 0.5641 0.066 Uiso 1 1 calc R . .
H19B H 1.4358 0.2728 0.5360 0.066 Uiso 1 1 calc R . .
N19' N 1.9678(3) 0.1912(2) 0.44660(16) 0.0582(8) Uani 1 1 d . . .
H19C H 2.0616 0.1782 0.4481 0.070 Uiso 1 1 calc R . .
H19D H 1.9314 0.2277 0.4767 0.070 Uiso 1 1 calc R . .
N30 N 1.7357(3) 0.12673(17) 0.60816(11) 0.0387(6) Uani 1 1 d . . .
N40 N 0.7925(3) 0.62979(17) 0.60567(12) 0.0414(6) Uani 1 1 d . . .
N60 N 1.2453(4) 0.2967(3) 0.8696(2) 0.110(2) Uani 1 1 d . . .
N80 N 1.6839(4) 0.2106(2) 0.1229(2) 0.0836(14) Uani 1 1 d . . .
C1 C 0.9246(4) 0.5107(3) 0.79916(15) 0.0524(9) Uani 1 1 d . . .
C1' C 1.3811(4) -0.0019(3) 0.20169(16) 0.0589(11) Uani 1 1 d . . .
C13 C 1.2190(4) 0.4390(2) 0.70342(15) 0.0429(7) Uani 1 1 d . . .
C13' C 1.6891(4) 0.0751(2) 0.30108(16) 0.0492(9) Uani 1 1 d . . .
C14 C 1.1572(4) 0.3756(2) 0.65738(15) 0.0419(7) Uani 1 1 d . . .
H14 H 1.0552 0.3621 0.6569 0.050 Uiso 1 1 calc R . .
C14' C 1.6348(4) 0.1338(2) 0.34927(16) 0.0467(8) Uani 1 1 d . . .
H14' H 1.5325 0.1460 0.3495 0.056 Uiso 1 1 calc R . .
C15 C 1.2438(4) 0.3325(2) 0.61249(15) 0.0434(7) Uani 1 1 d . . .
H15 H 1.2015 0.2885 0.5820 0.052 Uiso 1 1 calc R . .
C15' C 1.7274(3) 0.1740(2) 0.39624(17) 0.0457(8) Uani 1 1 d . . .
H15' H 1.6891 0.2149 0.4281 0.055 Uiso 1 1 calc R . .
C16 C 1.3941(3) 0.3532(2) 0.61154(15) 0.0409(7) Uani 1 1 d . . .
C16' C 1.8797(4) 0.1553(2) 0.39805(18) 0.0472(8) Uani 1 1 d . . .
C17 C 1.4557(4) 0.4159(2) 0.65805(15) 0.0431(7) Uani 1 1 d . . .
H17 H 1.5579 0.4292 0.6589 0.052 Uiso 1 1 calc R . .
C17' C 1.9336(4) 0.0968(2) 0.34904(18) 0.0503(9) Uani 1 1 d . . .
H17' H 2.0358 0.0843 0.3486 0.060 Uiso 1 1 calc R . .
C18 C 1.3684(4) 0.4591(2) 0.70316(16) 0.0483(8) Uani 1 1 d . . .
H18 H 1.4107 0.5026 0.7341 0.058 Uiso 1 1 calc R . .
C18' C 1.8397(4) 0.0574(3) 0.30146(18) 0.0549(10) Uani 1 1 d . . .
H18' H 1.8777 0.0178 0.2687 0.066 Uiso 1 1 calc R . .
C31 C 1.8796(4) 0.0831(3) 0.61377(18) 0.0540(9) Uani 1 1 d . . .
H31A H 1.8693 0.0261 0.5888 0.065 Uiso 1 1 calc R . .
H31B H 1.8963 0.0806 0.6562 0.065 Uiso 1 1 calc R . .
C32 C 2.0149(4) 0.1222(3) 0.5951(2) 0.0719(13) Uani 1 1 d . . .
H32A H 2.0034 0.1211 0.5523 0.108 Uiso 1 1 calc R . .
H32B H 2.1030 0.0917 0.6020 0.108 Uiso 1 1 calc R . .
H32C H 2.0255 0.1791 0.6190 0.108 Uiso 1 1 calc R . .
C33 C 1.7430(4) 0.2153(2) 0.64358(16) 0.0510(9) Uani 1 1 d . . .
H33A H 1.6452 0.2399 0.6397 0.061 Uiso 1 1 calc R . .
H33B H 1.8154 0.2448 0.6254 0.061 Uiso 1 1 calc R . .
C34 C 1.7858(6) 0.2286(3) 0.71011(17) 0.0750(13) Uani 1 1 d . . .
H34A H 1.7136 0.2009 0.7289 0.113 Uiso 1 1 calc R . .
H34B H 1.7875 0.2874 0.7296 0.113 Uiso 1 1 calc R . .
H34C H 1.8841 0.2062 0.7147 0.113 Uiso 1 1 calc R . .
C35 C 1.6174(4) 0.0790(2) 0.63059(15) 0.0441(7) Uani 1 1 d . . .
H35A H 1.6146 0.0222 0.6051 0.053 Uiso 1 1 calc R . .
H35B H 1.6472 0.0767 0.6721 0.053 Uiso 1 1 calc R . .
C36 C 1.4633(4) 0.1125(3) 0.63093(17) 0.0549(9) Uani 1 1 d . . .
H36A H 1.4645 0.1695 0.6548 0.082 Uiso 1 1 calc R . .
H36B H 1.3975 0.0798 0.6487 0.082 Uiso 1 1 calc R . .
H36C H 1.4278 0.1099 0.5895 0.082 Uiso 1 1 calc R . .
C37 C 1.7002(4) 0.1281(2) 0.54267(14) 0.0390(7) Uani 1 1 d . . .
H37A H 1.5995 0.1498 0.5398 0.047 Uiso 1 1 calc R . .
H37B H 1.7698 0.1668 0.5318 0.047 Uiso 1 1 calc R . .
C38 C 1.7077(5) 0.0477(2) 0.49731(16) 0.0565(9) Uani 1 1 d . . .
H38A H 1.8108 0.0306 0.4937 0.085 Uiso 1 1 calc R . .
H38B H 1.6674 0.0532 0.4582 0.085 Uiso 1 1 calc R . .
H38C H 1.6498 0.0066 0.5103 0.085 Uiso 1 1 calc R . .
C41 C 0.9148(4) 0.5824(2) 0.62912(17) 0.0497(8) Uani 1 1 d . . .
H41A H 0.8932 0.5804 0.6706 0.060 Uiso 1 1 calc R . .
H41B H 0.9121 0.5254 0.6039 0.060 Uiso 1 1 calc R . .
C42 C 1.0697(4) 0.6167(3) 0.6301(2) 0.0628(10) Uani 1 1 d . . .
H42A H 1.0958 0.6151 0.5889 0.094 Uiso 1 1 calc R . .
H42B H 1.1395 0.5837 0.6475 0.094 Uiso 1 1 calc R . .
H42C H 1.0740 0.6734 0.6545 0.094 Uiso 1 1 calc R . .
C43 C 0.7944(5) 0.7189(2) 0.64037(17) 0.0568(10) Uani 1 1 d . . .
H43A H 0.8910 0.7436 0.6356 0.068 Uiso 1 1 calc R . .
H43B H 0.7170 0.7478 0.6222 0.068 Uiso 1 1 calc R . .
C44 C 0.7699(8) 0.7333(3) 0.7064(2) 0.0940(19) Uani 1 1 d . . .
H44A H 0.6790 0.7049 0.7119 0.141 Uiso 1 1 calc R . .
H44B H 0.7610 0.7921 0.7244 0.141 Uiso 1 1 calc R . .
H44C H 0.8537 0.7121 0.7261 0.141 Uiso 1 1 calc R . .
C45 C 0.6491(4) 0.5870(2) 0.61175(16) 0.0473(8) Uani 1 1 d . . .
H45A H 0.6409 0.5867 0.6545 0.057 Uiso 1 1 calc R . .
H45B H 0.6534 0.5294 0.5881 0.057 Uiso 1 1 calc R . .
C46 C 0.5106(4) 0.6249(3) 0.5912(2) 0.0645(11) Uani 1 1 d . . .
H46A H 0.5038 0.6818 0.6148 0.097 Uiso 1 1 calc R . .
H46B H 0.4235 0.5938 0.5972 0.097 Uiso 1 1 calc R . .
H46C H 0.5152 0.6236 0.5484 0.097 Uiso 1 1 calc R . .
C47 C 0.8130(4) 0.6288(2) 0.53998(15) 0.0440(8) Uani 1 1 d . . .
H47A H 0.7419 0.6672 0.5284 0.053 Uiso 1 1 calc R . .
H47B H 0.9136 0.6499 0.5368 0.053 Uiso 1 1 calc R . .
C48 C 0.7938(5) 0.5484(2) 0.49595(17) 0.0553(9) Uani 1 1 d . . .
H48A H 0.8533 0.5076 0.5097 0.083 Uiso 1 1 calc R . .
H48B H 0.8259 0.5527 0.4567 0.083 Uiso 1 1 calc R . .
H48C H 0.6894 0.5317 0.4923 0.083 Uiso 1 1 calc R . .
C61 C 1.0964(7) 0.3441(4) 0.8646(3) 0.0450(15) Uani 0.50 1 d P . .
H61A H 1.1166 0.4009 0.8624 0.054 Uiso 0.50 1 calc PR . .
H61B H 1.0347 0.3157 0.8287 0.054 Uiso 0.50 1 calc PR . .
C62 C 1.022(3) 0.3428(14) 0.9223(11) 0.058(5) Uani 0.50 1 d P . .
H62A H 1.0359 0.2893 0.9310 0.087 Uiso 0.50 1 calc PR . .
H62B H 0.9160 0.3526 0.9175 0.087 Uiso 0.50 1 calc PR . .
H62C H 1.0657 0.3857 0.9557 0.087 Uiso 0.50 1 calc PR . .
C63 C 1.1575(8) 0.3410(4) 0.9302(3) 0.0448(15) Uani 0.50 1 d P . .
H63A H 1.2051 0.3238 0.9646 0.054 Uiso 0.50 1 calc PR . .
H63B H 1.1740 0.4008 0.9379 0.054 Uiso 0.50 1 calc PR . .
C64 C 0.996(3) 0.3262(15) 0.9309(12) 0.059(5) Uani 0.50 1 d P . .
H64A H 0.9485 0.3293 0.8923 0.089 Uiso 0.50 1 calc PR . .
H64B H 0.9541 0.3678 0.9635 0.089 Uiso 0.50 1 calc PR . .
H64C H 0.9779 0.2717 0.9372 0.089 Uiso 0.50 1 calc PR . .
C65 C 1.3410(9) 0.3406(5) 0.9173(4) 0.0480(17) Uani 0.50 1 d P . .
H65A H 1.4404 0.3180 0.9082 0.058 Uiso 0.50 1 calc PR . .
H65B H 1.3120 0.3237 0.9535 0.058 Uiso 0.50 1 calc PR . .
C66 C 1.3634(10) 0.4327(5) 0.9375(3) 0.0564(19) Uani 0.50 1 d P . .
H66A H 1.4316 0.4502 0.9111 0.085 Uiso 0.50 1 calc PR . .
H66B H 1.4048 0.4479 0.9790 0.085 Uiso 0.50 1 calc PR . .
H66C H 1.2682 0.4595 0.9354 0.085 Uiso 0.50 1 calc PR . .
C67 C 1.4006(8) 0.3023(6) 0.8923(4) 0.056(2) Uani 0.50 1 d P . .
H67A H 1.4599 0.2581 0.8679 0.067 Uiso 0.50 1 calc PR . .
H67B H 1.4091 0.3001 0.9350 0.067 Uiso 0.50 1 calc PR . .
C68 C 1.4470(12) 0.3843(7) 0.8853(7) 0.102(4) Uani 0.50 1 d P . .
H68A H 1.4136 0.3898 0.8453 0.153 Uiso 0.50 1 calc PR . .
H68B H 1.5550 0.3897 0.8897 0.153 Uiso 0.50 1 calc PR . .
H68C H 1.4030 0.4273 0.9163 0.153 Uiso 0.50 1 calc PR . .
C69 C 1.3196(8) 0.3367(4) 0.8080(3) 0.0424(14) Uani 0.50 1 d P . .
H69A H 1.2535 0.3189 0.7715 0.051 Uiso 0.50 1 calc PR . .
H69B H 1.3206 0.3973 0.8202 0.051 Uiso 0.50 1 calc PR . .
C70 C 1.4736(9) 0.3073(5) 0.7935(4) 0.059(2) Uani 0.50 1 d P . .
H70A H 1.5403 0.3268 0.8291 0.089 Uiso 0.50 1 calc PR . .
H70B H 1.5076 0.3286 0.7604 0.089 Uiso 0.50 1 calc PR . .
H70C H 1.4732 0.2473 0.7815 0.089 Uiso 0.50 1 calc PR . .
C71 C 1.2466(8) 0.2166(5) 0.8471(4) 0.0500(17) Uani 0.50 1 d P . .
H71A H 1.1950 0.1927 0.8759 0.060 Uiso 0.50 1 calc PR . .
H71B H 1.3513 0.2007 0.8496 0.060 Uiso 0.50 1 calc PR . .
C72 C 1.1870(9) 0.1707(5) 0.7852(4) 0.061(2) Uani 0.50 1 d P . .
H72A H 1.0860 0.1883 0.7786 0.091 Uiso 0.50 1 calc PR . .
H72B H 1.1867 0.1118 0.7824 0.091 Uiso 0.50 1 calc PR . .
H72C H 1.2498 0.1824 0.7547 0.091 Uiso 0.50 1 calc PR . .
C73 C 1.1753(10) 0.2938(6) 0.8206(4) 0.061(2) Uani 0.50 1 d P . .
H73A H 1.1575 0.3503 0.8171 0.074 Uiso 0.50 1 calc PR . .
H73B H 1.0780 0.2670 0.8205 0.074 Uiso 0.50 1 calc PR . .
C74 C 1.2576(15) 0.2473(8) 0.7663(4) 0.095(4) Uani 0.50 1 d P . .
H74A H 1.3599 0.2677 0.7697 0.142 Uiso 0.50 1 calc PR . .
H74B H 1.2088 0.2555 0.7293 0.142 Uiso 0.50 1 calc PR . .
H74C H 1.2572 0.1888 0.7649 0.142 Uiso 0.50 1 calc PR . .
C75 C 1.2088(9) 0.1951(4) 0.8814(3) 0.0490(16) Uani 0.50 1 d P . .
H75A H 1.1017 0.1839 0.8726 0.059 Uiso 0.50 1 calc PR . .
H75B H 1.2604 0.1554 0.8499 0.059 Uiso 0.50 1 calc PR . .
C76 C 1.2465(8) 0.1727(5) 0.9406(4) 0.0531(18) Uani 0.50 1 d P . .
H76A H 1.3521 0.1827 0.9513 0.080 Uiso 0.50 1 calc PR . .
H76B H 1.2230 0.1147 0.9361 0.080 Uiso 0.50 1 calc PR . .
H76C H 1.1886 0.2062 0.9725 0.080 Uiso 0.50 1 calc PR . .
C81 C 1.6541(7) 0.3006(4) 0.1082(3) 0.0400(14) Uani 0.50 1 d P . .
H81A H 1.5477 0.3120 0.1135 0.048 Uiso 0.50 1 calc PR . .
H81B H 1.7089 0.3420 0.1402 0.048 Uiso 0.50 1 calc PR . .
C82 C 1.6911(15) 0.3179(8) 0.0476(6) 0.044(2) Uani 0.50 1 d P . .
H82A H 1.7945 0.3044 0.0395 0.067 Uiso 0.50 1 calc PR . .
H82B H 1.6758 0.3760 0.0497 0.067 Uiso 0.50 1 calc PR . .
H82C H 1.6267 0.2844 0.0153 0.067 Uiso 0.50 1 calc PR . .
C83 C 1.7897(8) 0.2347(5) 0.0880(3) 0.0491(17) Uani 0.50 1 d P . .
H83A H 1.8199 0.1873 0.0560 0.059 Uiso 0.50 1 calc PR . .
H83B H 1.8783 0.2582 0.1134 0.059 Uiso 0.50 1 calc PR . .
C84 C 1.7155(15) 0.2992(8) 0.0605(6) 0.046(3) Uani 0.50 1 d P . .
H84A H 1.6140 0.2815 0.0466 0.069 Uiso 0.50 1 calc PR . .
H84B H 1.7710 0.3059 0.0264 0.069 Uiso 0.50 1 calc PR . .
H84C H 1.7140 0.3515 0.0910 0.069 Uiso 0.50 1 calc PR . .
C85 C 1.8284(8) 0.1875(5) 0.1047(3) 0.0466(16) Uani 0.50 1 d P . .
H85A H 1.9012 0.2273 0.1294 0.056 Uiso 0.50 1 calc PR . .
H85B H 1.8368 0.1883 0.0620 0.056 Uiso 0.50 1 calc PR . .
C86 C 1.8620(10) 0.1035(6) 0.1119(4) 0.067(2) Uani 0.50 1 d P . .
H86A H 1.8315 0.0990 0.1514 0.100 Uiso 0.50 1 calc PR . .
H86B H 1.9683 0.0941 0.1090 0.100 Uiso 0.50 1 calc PR . .
H86C H 1.8080 0.0626 0.0801 0.100 Uiso 0.50 1 calc PR . .
C87 C 1.7890(8) 0.1452(4) 0.1579(3) 0.0466(16) Uani 0.50 1 d P . .
H87A H 1.7240 0.1269 0.1857 0.056 Uiso 0.50 1 calc PR . .
H87B H 1.8126 0.0959 0.1261 0.056 Uiso 0.50 1 calc PR . .
C88 C 1.9326(8) 0.1768(5) 0.1931(4) 0.0572(19) Uani 0.50 1 d P . .
H88A H 1.9981 0.1974 0.1673 0.086 Uiso 0.50 1 calc PR . .
H88B H 1.9809 0.1323 0.2066 0.086 Uiso 0.50 1 calc PR . .
H88C H 1.9112 0.2213 0.2282 0.086 Uiso 0.50 1 calc PR . .
C89 C 1.6101(8) 0.2040(4) 0.1706(3) 0.0446(15) Uani 0.50 1 d P . .
H89A H 1.6354 0.1491 0.1757 0.054 Uiso 0.50 1 calc PR . .
H89B H 1.5050 0.2000 0.1562 0.054 Uiso 0.50 1 calc PR . .
C90 C 1.6097(10) 0.2638(6) 0.2411(4) 0.059(2) Uani 0.50 1 d P . .
H90A H 1.6752 0.2408 0.2676 0.088 Uiso 0.50 1 calc PR . .
H90B H 1.5091 0.2665 0.2554 0.088 Uiso 0.50 1 calc PR . .
H90C H 1.6445 0.3190 0.2416 0.088 Uiso 0.50 1 calc PR . .
C91 C 1.6739(8) 0.2854(4) 0.1858(3) 0.0456(16) Uani 0.50 1 d P . .
H91A H 1.7479 0.3290 0.1870 0.055 Uiso 0.50 1 calc PR . .
H91B H 1.5743 0.3097 0.1885 0.055 Uiso 0.50 1 calc PR . .
C92 C 1.6987(12) 0.2535(6) 0.2262(4) 0.062(2) Uani 0.50 1 d P . .
H92A H 1.6716 0.1953 0.2129 0.093 Uiso 0.50 1 calc PR . .
H92B H 1.6407 0.2799 0.2606 0.093 Uiso 0.50 1 calc PR . .
H92C H 1.8042 0.2593 0.2382 0.093 Uiso 0.50 1 calc PR . .
C93 C 1.5522(8) 0.1713(5) 0.1077(3) 0.0489(16) Uani 0.50 1 d P . .
H93A H 1.4754 0.2115 0.1038 0.059 Uiso 0.50 1 calc PR . .
H93B H 1.5250 0.1458 0.1401 0.059 Uiso 0.50 1 calc PR . .
C94 C 1.5560(9) 0.1085(7) 0.0514(4) 0.0536(19) Uani 0.50 1 d P . .
H94A H 1.5969 0.1319 0.0205 0.080 Uiso 0.50 1 calc PR . .
H94B H 1.4555 0.0878 0.0384 0.080 Uiso 0.50 1 calc PR . .
H94C H 1.6181 0.0634 0.0572 0.080 Uiso 0.50 1 calc PR . .
C95 C 1.5778(9) 0.1554(5) 0.0604(4) 0.0456(18) Uani 0.50 1 d P . .
H95A H 1.6280 0.1601 0.0240 0.055 Uiso 0.50 1 calc PR . .
H95B H 1.5808 0.0971 0.0612 0.055 Uiso 0.50 1 calc PR . .
C96 C 1.4178(8) 0.1765(5) 0.0521(3) 0.0507(17) Uani 0.50 1 d P . .
H96A H 1.3667 0.1774 0.0889 0.076 Uiso 0.50 1 calc PR . .
H96B H 1.3711 0.1352 0.0184 0.076 Uiso 0.50 1 calc PR . .
H96C H 1.4118 0.2304 0.0435 0.076 Uiso 0.50 1 calc PR . .
B2 B 0.9671(5) 0.5387(4) 0.86998(19) 0.0588(12) Uani 1 1 d . . .
H2 H 1.0763 0.5243 0.8895 0.071 Uiso 1 1 calc R . .
B2' B 1.4235(6) -0.0324(3) 0.13284(19) 0.0604(12) Uani 1 1 d . . .
H2' H 1.5325 -0.0171 0.1170 0.072 Uiso 1 1 calc R . .
B3 B 0.9206(4) 0.6085(3) 0.82279(18) 0.0531(11) Uani 1 1 d . . .
H3 H 0.9930 0.6497 0.8047 0.064 Uiso 1 1 calc R . .
B3' B 1.3756(5) -0.0994(3) 0.1810(2) 0.0546(11) Uani 1 1 d . . .
H3' H 1.4476 -0.1376 0.2037 0.065 Uiso 1 1 calc R . .
B4 B 0.7619(4) 0.5422(4) 0.78695(19) 0.0626(14) Uani 1 1 d . . .
H4 H 0.7084 0.5307 0.7406 0.075 Uiso 1 1 calc R . .
B4' B 1.2177(5) -0.0350(4) 0.2080(2) 0.0727(16) Uani 1 1 d . . .
H4' H 1.1637 -0.0213 0.2523 0.087 Uiso 1 1 calc R . .
B5 B 0.8061(5) 0.4709(4) 0.8337(2) 0.0713(16) Uani 1 1 d . . .
H5 H 0.7878 0.4032 0.8246 0.086 Uiso 1 1 calc R . .
B5' B 1.2628(7) 0.0326(4) 0.1605(2) 0.0800(18) Uani 1 1 d . . .
H5' H 1.2446 0.0997 0.1667 0.096 Uiso 1 1 calc R . .
B6 B 0.8783(5) 0.6337(4) 0.9012(2) 0.0654(14) Uani 1 1 d . . .
H6 H 0.9409 0.6840 0.9344 0.078 Uiso 1 1 calc R . .
B6' B 1.3334(6) -0.1302(3) 0.10107(19) 0.0596(12) Uani 1 1 d . . .
H6' H 1.3963 -0.1807 0.0718 0.071 Uiso 1 1 calc R . .
B7 B 0.7349(5) 0.6371(4) 0.8426(2) 0.0724(16) Uani 1 1 d . . .
H7 H 0.6830 0.6902 0.8289 0.087 Uiso 1 1 calc R . .
B7' B 1.1902(5) -0.1335(4) 0.1542(2) 0.0635(13) Uani 1 1 d . . .
H7' H 1.1381 -0.1859 0.1678 0.076 Uiso 1 1 calc R . .
B8 B 0.6546(5) 0.5411(5) 0.8511(2) 0.084(2) Uani 1 1 d . . .
H8 H 0.5379 0.5173 0.8441 0.101 Uiso 1 1 calc R . .
B8' B 1.1110(7) -0.0405(4) 0.1392(2) 0.093(2) Uani 1 1 d . . .
H8' H 0.9942 -0.0187 0.1407 0.111 Uiso 1 1 calc R . .
B9 B 0.7981(5) 0.5371(5) 0.9093(2) 0.0783(19) Uani 1 1 d . . .
H9 H 0.7971 0.5095 0.9488 0.094 Uiso 1 1 calc R . .
B9' B 1.2539(8) -0.0372(3) 0.0865(2) 0.087(2) Uani 1 1 d . . .
H9' H 1.2525 -0.0123 0.0457 0.104 Uiso 1 1 calc R . .
B10 B 0.6959(5) 0.6205(5) 0.9105(2) 0.087(2) Uani 1 1 d . . .
H10 H 0.6232 0.6552 0.9460 0.104 Uiso 1 1 calc R . .
B10' B 1.1530(7) -0.1222(4) 0.0832(2) 0.0756(17) Uani 1 1 d . . .
H10' H 1.0817 -0.1602 0.0452 0.091 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 N11 C1 114.0(3) . . ?
N12' N11' C1' 112.1(3) . . ?
N11 N12 C13 113.6(3) . . ?
N11' N12' C13' 114.2(3) . . ?
C16 N19 H19A 120.0 . . ?
C16 N19 H19B 120.0 . . ?
H19A N19 H19B 120.0 . . ?
C16' N19' H19C 120.0 . . ?
C16' N19' H19D 120.0 . . ?
H19C N19' H19D 120.0 . . ?
C33 N30 C31 112.1(3) . . ?
C33 N30 C35 111.5(3) . . ?
C31 N30 C35 106.1(2) . . ?
C33 N30 C37 105.9(2) . . ?
C31 N30 C37 110.7(3) . . ?
C35 N30 C37 110.7(2) . . ?
C45 N40 C43 111.8(3) . . ?
C45 N40 C47 110.4(3) . . ?
C43 N40 C47 106.5(2) . . ?
C45 N40 C41 106.0(2) . . ?
C43 N40 C41 111.4(3) . . ?
C47 N40 C41 110.7(3) . . ?
C73 N60 C71 81.9(6) . . ?
C73 N60 C65 148.6(8) . . ?
C71 N60 C65 124.8(6) . . ?
C73 N60 C67 137.4(7) . . ?
C71 N60 C67 94.5(6) . . ?
C65 N60 C67 37.9(5) . . ?
C73 N60 C61 56.4(5) . . ?
C71 N60 C61 118.8(5) . . ?
C65 N60 C61 111.8(5) . . ?
C67 N60 C61 146.7(6) . . ?
C73 N60 C63 114.9(5) . . ?
C71 N60 C63 123.2(6) . . ?
C65 N60 C63 67.1(5) . . ?
C67 N60 C63 102.6(6) . . ?
C61 N60 C63 59.2(4) . . ?
C73 N60 C75 102.7(6) . . ?
C71 N60 C75 32.9(4) . . ?
C65 N60 C75 108.6(5) . . ?
C67 N60 C75 95.7(5) . . ?
C61 N60 C75 111.2(4) . . ?
C63 N60 C75 91.2(5) . . ?
C73 N60 C69 56.2(6) . . ?
C71 N60 C69 102.8(5) . . ?
C65 N60 C69 98.1(5) . . ?
C67 N60 C69 83.9(5) . . ?
C61 N60 C69 89.7(4) . . ?
C63 N60 C69 132.3(5) . . ?
C75 N60 C69 135.7(4) . . ?
C89 N80 C93 66.9(5) . . ?
C89 N80 C83 161.1(6) . . ?
C93 N80 C83 131.7(6) . . ?
C89 N80 C85 132.1(6) . . ?
C93 N80 C85 131.1(5) . . ?
C83 N80 C85 42.6(4) . . ?
C89 N80 C81 110.6(4) . . ?
C93 N80 C81 103.2(5) . . ?
C83 N80 C81 65.3(4) . . ?
C85 N80 C81 106.6(4) . . ?
C89 N80 C91 56.0(4) . . ?
C93 N80 C91 110.8(5) . . ?
C83 N80 C91 107.4(5) . . ?
C85 N80 C91 115.9(5) . . ?
C81 N80 C91 68.2(4) . . ?
C89 N80 C95 105.0(5) . . ?
C93 N80 C95 38.5(4) . . ?
C83 N80 C95 93.8(5) . . ?
C85 N80 C95 100.8(5) . . ?
C81 N80 C95 94.6(4) . . ?
C91 N80 C95 142.4(4) . . ?
C89 N80 C87 73.6(4) . . ?
C93 N80 C87 104.2(5) . . ?
C83 N80 C87 101.2(4) . . ?
C85 N80 C87 59.4(4) . . ?
C81 N80 C87 151.5(4) . . ?
C91 N80 C87 94.5(4) . . ?
C95 N80 C87 111.8(4) . . ?
N11 C1 B2 128.7(3) . . ?
N11 C1 B3 128.7(3) . . ?
B2 C1 B3 69.5(3) . . ?
N11 C1 B5 122.1(4) . . ?
B2 C1 B5 71.7(3) . . ?
B3 C1 B5 109.1(4) . . ?
N11 C1 B4 122.2(3) . . ?
B2 C1 B4 109.0(3) . . ?
B3 C1 B4 70.3(3) . . ?
B5 C1 B4 69.8(3) . . ?
N11' C1' B3' 127.6(3) . . ?
N11' C1' B2' 128.2(4) . . ?
B3' C1' B2' 70.0(3) . . ?
N11' C1' B5' 123.9(4) . . ?
B3' C1' B5' 108.4(4) . . ?
B2' C1' B5' 71.1(3) . . ?
N11' C1' B4' 123.1(3) . . ?
B3' C1' B4' 69.9(3) . . ?
B2' C1' B4' 108.7(4) . . ?
B5' C1' B4' 69.2(4) . . ?
C18 C13 C14 119.4(3) . . ?
C18 C13 N12 116.7(3) . . ?
C14 C13 N12 123.9(3) . . ?
C14' C13' C18' 119.1(4) . . ?
C14' C13' N12' 124.6(3) . . ?
C18' C13' N12' 116.2(3) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15' C14' C13' 120.7(3) . . ?
C15' C14' H14' 119.6 . . ?
C13' C14' H14' 119.6 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C14' C15' C16' 120.9(4) . . ?
C14' C15' H15' 119.6 . . ?
C16' C15' H15' 119.6 . . ?
N19 C16 C17 121.4(3) . . ?
N19 C16 C15 119.8(3) . . ?
C17 C16 C15 118.8(3) . . ?
N19' C16' C17' 121.7(3) . . ?
N19' C16' C15' 120.3(4) . . ?
C17' C16' C15' 118.0(4) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18' C17' C16' 120.7(3) . . ?
C18' C17' H17' 119.6 . . ?
C16' C17' H17' 119.6 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C17' C18' C13' 120.6(4) . . ?
C17' C18' H18' 119.7 . . ?
C13' C18' H18' 119.7 . . ?
N30 C31 C32 115.0(3) . . ?
N30 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
N30 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N30 C33 C34 114.8(3) . . ?
N30 C33 H33A 108.6 . . ?
C34 C33 H33A 108.6 . . ?
N30 C33 H33B 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N30 116.0(3) . . ?
C36 C35 H35A 108.3 . . ?
N30 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
N30 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N30 115.8(3) . . ?
C38 C37 H37A 108.3 . . ?
N30 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
N30 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C41 N40 115.6(3) . . ?
C42 C41 H41A 108.4 . . ?
N40 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
N40 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N40 114.8(3) . . ?
C44 C43 H43A 108.6 . . ?
N40 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
N40 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N40 C45 C46 115.1(3) . . ?
N40 C45 H45A 108.5 . . ?
C46 C45 H45A 108.5 . . ?
N40 C45 H45B 108.5 . . ?
C46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N40 116.2(3) . . ?
C48 C47 H47A 108.2 . . ?
N40 C47 H47A 108.2 . . ?
C48 C47 H47B 108.2 . . ?
N40 C47 H47B 108.2 . . ?
H47A C47 H47B 107.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C62 C61 N60 103.2(12) . . ?
C62 C61 H61A 111.1 . . ?
N60 C61 H61A 111.1 . . ?
C62 C61 H61B 111.1 . . ?
N60 C61 H61B 111.1 . . ?
H61A C61 H61B 109.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N60 118.8(12) . . ?
C64 C63 H63A 107.6 . . ?
N60 C63 H63A 107.6 . . ?
C64 C63 H63B 107.6 . . ?
N60 C63 H63B 107.6 . . ?
H63A C63 H63B 107.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N60 C65 C66 126.9(6) . . ?
N60 C65 H65A 105.6 . . ?
C66 C65 H65A 105.6 . . ?
N60 C65 H65B 105.6 . . ?
C66 C65 H65B 105.6 . . ?
H65A C65 H65B 106.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N60 C67 C68 101.9(7) . . ?
N60 C67 H67A 111.4 . . ?
C68 C67 H67A 111.4 . . ?
N60 C67 H67B 111.4 . . ?
C68 C67 H67B 111.4 . . ?
H67A C67 H67B 109.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N60 112.1(5) . . ?
C70 C69 H69A 109.2 . . ?
N60 C69 H69A 109.2 . . ?
C70 C69 H69B 109.2 . . ?
N60 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N60 C71 C72 126.1(7) . . ?
N60 C71 H71A 105.8 . . ?
C72 C71 H71A 105.8 . . ?
N60 C71 H71B 105.8 . . ?
C72 C71 H71B 105.8 . . ?
H71A C71 H71B 106.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N60 C73 C74 112.5(8) . . ?
N60 C73 H73A 109.1 . . ?
C74 C73 H73A 109.1 . . ?
N60 C73 H73B 109.1 . . ?
C74 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 N60 123.3(6) . . ?
C76 C75 H75A 106.5 . . ?
N60 C75 H75A 106.5 . . ?
C76 C75 H75B 106.5 . . ?
N60 C75 H75B 106.5 . . ?
H75A C75 H75B 106.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C82 C81 N80 122.3(6) . . ?
C82 C81 H81A 106.8 . . ?
N80 C81 H81A 106.8 . . ?
C82 C81 H81B 106.8 . . ?
N80 C81 H81B 106.8 . . ?
H81A C81 H81B 106.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N80 C83 C84 105.9(7) . . ?
N80 C83 H83A 110.6 . . ?
C84 C83 H83A 110.6 . . ?
N80 C83 H83B 110.6 . . ?
C84 C83 H83B 110.6 . . ?
H83A C83 H83B 108.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N80 C85 C86 110.8(6) . . ?
N80 C85 H85A 109.5 . . ?
C86 C85 H85A 109.5 . . ?
N80 C85 H85B 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 N80 119.6(5) . . ?
C88 C87 H87A 107.4 . . ?
N80 C87 H87A 107.4 . . ?
C88 C87 H87B 107.4 . . ?
N80 C87 H87B 107.4 . . ?
H87A C87 H87B 107.0 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N80 C89 C90 131.4(6) . . ?
N80 C89 H89A 104.4 . . ?
C90 C89 H89A 104.4 . . ?
N80 C89 H89B 104.4 . . ?
C90 C89 H89B 104.4 . . ?
H89A C89 H89B 105.6 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 N80 105.5(7) . . ?
C92 C91 H91A 110.7 . . ?
N80 C91 H91A 110.7 . . ?
C92 C91 H91B 110.7 . . ?
N80 C91 H91B 110.7 . . ?
H91A C91 H91B 108.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N80 C93 C94 111.9(6) . . ?
N80 C93 H93A 109.2 . . ?
C94 C93 H93A 109.2 . . ?
N80 C93 H93B 109.2 . . ?
C94 C93 H93B 109.2 . . ?
H93A C93 H93B 107.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 N80 119.9(6) . . ?
C96 C95 H95A 107.3 . . ?
N80 C95 H95A 107.3 . . ?
C96 C95 H95B 107.3 . . ?
N80 C95 H95B 107.3 . . ?
H95A C95 H95B 106.9 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C1 B2 B6 108.6(3) . . ?
C1 B2 B9 107.4(3) . . ?
B6 B2 B9 61.2(3) . . ?
C1 B2 B3 55.3(3) . . ?
B6 B2 B3 59.7(3) . . ?
B9 B2 B3 102.0(3) . . ?
C1 B2 B5 54.2(2) . . ?
B6 B2 B5 101.9(3) . . ?
B9 B2 B5 58.9(3) . . ?
B3 B2 B5 89.7(3) . . ?
C1 B2 H2 122.3 . . ?
B6 B2 H2 120.5 . . ?
B9 B2 H2 121.2 . . ?
B3 B2 H2 130.7 . . ?
B5 B2 H2 131.4 . . ?
C1' B2' B6' 108.0(4) . . ?
C1' B2' B9' 107.4(4) . . ?
B6' B2' B9' 60.6(3) . . ?
C1' B2' B3' 54.8(3) . . ?
B6' B2' B3' 59.3(3) . . ?
B9' B2' B3' 101.2(4) . . ?
C1' B2' B5' 54.5(2) . . ?
B6' B2' B5' 101.2(4) . . ?
B9' B2' B5' 58.8(3) . . ?
B3' B2' B5' 89.1(3) . . ?
C1' B2' H2' 122.3 . . ?
B6' B2' H2' 121.1 . . ?
B9' B2' H2' 121.6 . . ?
B3' B2' H2' 131.2 . . ?
B5' B2' H2' 131.5 . . ?
C1 B3 B7 108.2(4) . . ?
C1 B3 B6 108.2(3) . . ?
B7 B3 B6 61.4(2) . . ?
C1 B3 B2 55.2(3) . . ?
B7 B3 B2 102.5(3) . . ?
B6 B3 B2 59.2(3) . . ?
C1 B3 B4 54.9(3) . . ?
B7 B3 B4 59.4(3) . . ?
B6 B3 B4 102.3(3) . . ?
B2 B3 B4 90.6(3) . . ?
C1 B3 H3 122.2 . . ?
B7 B3 H3 120.7 . . ?
B6 B3 H3 120.9 . . ?
B2 B3 H3 130.5 . . ?
B4 B3 H3 130.7 . . ?
C1' B3' B6' 108.5(3) . . ?
C1' B3' B7' 109.4(3) . . ?
B6' B3' B7' 61.1(3) . . ?
C1' B3' B2' 55.1(2) . . ?
B6' B3' B2' 59.5(3) . . ?
B7' B3' B2' 103.1(3) . . ?
C1' B3' B4' 55.3(3) . . ?
B6' B3' B4' 102.0(3) . . ?
B7' B3' B4' 59.8(3) . . ?
B2' B3' B4' 90.6(3) . . ?
C1' B3' H3' 121.6 . . ?
B6' B3' H3' 121.0 . . ?
B7' B3' H3' 120.1 . . ?
B2' B3' H3' 130.4 . . ?
B4' B3' H3' 130.7 . . ?
C1 B4 B8 108.1(3) . . ?
C1 B4 B7 107.8(3) . . ?
B8 B4 B7 61.0(3) . . ?
C1 B4 B5 55.1(2) . . ?
B8 B4 B5 59.5(3) . . ?
B7 B4 B5 102.4(3) . . ?
C1 B4 B3 54.8(2) . . ?
B8 B4 B3 101.6(3) . . ?
B7 B4 B3 59.0(3) . . ?
B5 B4 B3 90.3(3) . . ?
C1 B4 H4 122.3 . . ?
B8 B4 H4 121.0 . . ?
B7 B4 H4 121.1 . . ?
B5 B4 H4 130.4 . . ?
B3 B4 H4 131.0 . . ?
C1' B4' B8' 108.8(4) . . ?
C1' B4' B7' 108.3(3) . . ?
B8' B4' B7' 61.0(3) . . ?
C1' B4' B5' 55.3(3) . . ?
B8' B4' B5' 60.0(4) . . ?
B7' B4' B5' 102.9(3) . . ?
C1' B4' B3' 54.7(3) . . ?
B8' B4' B3' 101.8(3) . . ?
B7' B4' B3' 59.3(3) . . ?
B5' B4' B3' 90.3(3) . . ?
C1' B4' H4' 121.9 . . ?
B8' B4' H4' 120.7 . . ?
B7' B4' H4' 120.7 . . ?
B5' B4' H4' 130.2 . . ?
B3' B4' H4' 131.2 . . ?
C1 B5 B8 108.0(4) . . ?
C1 B5 B9 107.3(4) . . ?
B8 B5 B9 60.8(3) . . ?
C1 B5 B4 55.1(2) . . ?
B8 B5 B4 59.3(3) . . ?
B9 B5 B4 101.9(4) . . ?
C1 B5 B2 54.1(2) . . ?
B8 B5 B2 101.1(4) . . ?
B9 B5 B2 58.9(3) . . ?
B4 B5 B2 89.4(3) . . ?
C1 B5 H5 122.4 . . ?
B8 B5 H5 121.2 . . ?
B9 B5 H5 121.3 . . ?
B4 B5 H5 130.7 . . ?
B2 B5 H5 131.6 . . ?
C1' B5' B9' 107.8(3) . . ?
C1' B5' B8' 108.3(4) . . ?
B9' B5' B8' 60.5(4) . . ?
C1' B5' B4' 55.4(3) . . ?
B9' B5' B4' 101.8(4) . . ?
B8' B5' B4' 59.3(3) . . ?
C1' B5' B2' 54.3(2) . . ?
B9' B5' B2' 59.4(3) . . ?
B8' B5' B2' 101.6(4) . . ?
B4' B5' B2' 90.0(3) . . ?
C1' B5' H5' 122.1 . . ?
B9' B5' H5' 121.2 . . ?
B8' B5' H5' 121.1 . . ?
B4' B5' H5' 130.7 . . ?
B2' B5' H5' 131.1 . . ?
B10 B6 B2 112.2(5) . . ?
B10 B6 B3 111.9(3) . . ?
B2 B6 B3 61.1(3) . . ?
B10 B6 B7 57.4(3) . . ?
B2 B6 B7 102.4(4) . . ?
B3 B6 B7 59.2(2) . . ?
B10 B6 B9 56.7(4) . . ?
B2 B6 B9 60.0(3) . . ?
B3 B6 B9 102.2(4) . . ?
B7 B6 B9 89.9(3) . . ?
B10 B6 H6 118.6 . . ?
B2 B6 H6 119.9 . . ?
B3 B6 H6 120.3 . . ?
B7 B6 H6 131.1 . . ?
B9 B6 H6 131.2 . . ?
B10' B6' B3' 112.8(3) . . ?
B10' B6' B2' 113.0(3) . . ?
B3' B6' B2' 61.2(3) . . ?
B10' B6' B9' 57.1(3) . . ?
B3' B6' B9' 102.1(3) . . ?
B2' B6' B9' 60.1(3) . . ?
B10' B6' B7' 58.0(3) . . ?
B3' B6' B7' 59.5(2) . . ?
B2' B6' B7' 103.2(3) . . ?
B9' B6' B7' 90.4(3) . . ?
B10' B6' H6' 117.9 . . ?
B3' B6' H6' 120.2 . . ?
B2' B6' H6' 119.4 . . ?
B9' B6' H6' 131.2 . . ?
B7' B6' H6' 130.6 . . ?
B10 B7 B3 111.8(3) . . ?
B10 B7 B4 111.6(5) . . ?
B3 B7 B4 61.7(3) . . ?
B10 B7 B8 56.7(3) . . ?
B3 B7 B8 102.5(4) . . ?
B4 B7 B8 59.5(3) . . ?
B10 B7 B6 57.1(2) . . ?
B3 B7 B6 59.4(2) . . ?
B4 B7 B6 102.5(4) . . ?
B8 B7 B6 90.0(3) . . ?
B10 B7 H7 118.9 . . ?
B3 B7 H7 119.9 . . ?
B4 B7 H7 120.0 . . ?
B8 B7 H7 131.2 . . ?
B6 B7 H7 131.0 . . ?
B10' B7' B3' 111.2(4) . . ?
B10' B7' B4' 111.2(4) . . ?
B3' B7' B4' 61.0(3) . . ?
B10' B7' B8' 56.9(3) . . ?
B3' B7' B8' 101.7(4) . . ?
B4' B7' B8' 59.1(3) . . ?
B10' B7' B6' 56.6(3) . . ?
B3' B7' B6' 59.3(3) . . ?
B4' B7' B6' 101.5(4) . . ?
B8' B7' B6' 89.3(4) . . ?
B10' B7' H7' 119.1 . . ?
B3' B7' H7' 120.4 . . ?
B4' B7' H7' 120.6 . . ?
B8' B7' H7' 131.4 . . ?
B6' B7' H7' 131.5 . . ?
B10 B8 B4 112.7(4) . . ?
B10 B8 B5 112.4(3) . . ?
B4 B8 B5 61.1(3) . . ?
B10 B8 B7 57.8(3) . . ?
B4 B8 B7 59.6(3) . . ?
B5 B8 B7 102.6(3) . . ?
B10 B8 B9 57.0(3) . . ?
B4 B8 B9 102.4(3) . . ?
B5 B8 B9 59.8(3) . . ?
B7 B8 B9 90.2(3) . . ?
B10 B8 H8 118.1 . . ?
B4 B8 H8 120.0 . . ?
B5 B8 H8 119.9 . . ?
B7 B8 H8 130.8 . . ?
B9 B8 H8 131.1 . . ?
B10' B8' B4' 112.9(4) . . ?
B10' B8' B5' 112.3(5) . . ?
B4' B8' B5' 60.7(3) . . ?
B10' B8' B9' 57.0(3) . . ?
B4' B8' B9' 102.2(4) . . ?
B5' B8' B9' 59.6(4) . . ?
B10' B8' B7' 57.9(3) . . ?
B4' B8' B7' 59.9(3) . . ?
B5' B8' B7' 102.7(3) . . ?
B9' B8' B7' 90.5(3) . . ?
B10' B8' H8' 118.1 . . ?
B4' B8' H8' 120.0 . . ?
B5' B8' H8' 120.1 . . ?
B9' B8' H8' 131.2 . . ?
B7' B8' H8' 130.5 . . ?
B10 B9 B2 111.7(4) . . ?
B10 B9 B5 111.9(4) . . ?
B2 B9 B5 62.2(3) . . ?
B10 B9 B8 56.9(4) . . ?
B2 B9 B8 102.4(3) . . ?
B5 B9 B8 59.3(3) . . ?
B10 B9 B6 57.4(3) . . ?
B2 B9 B6 58.8(3) . . ?
B5 B9 B6 102.5(3) . . ?
B8 B9 B6 89.9(4) . . ?
B10 B9 H9 118.7 . . ?
B2 B9 H9 120.0 . . ?
B5 B9 H9 119.7 . . ?
B8 B9 H9 131.3 . . ?
B6 B9 H9 131.2 . . ?
B10' B9' B5' 112.9(5) . . ?
B10' B9' B2' 112.3(3) . . ?
B5' B9' B2' 61.9(3) . . ?
B10' B9' B8' 57.5(4) . . ?
B5' B9' B8' 59.8(4) . . ?
B2' B9' B8' 102.8(3) . . ?
B10' B9' B6' 57.1(3) . . ?
B5' B9' B6' 102.4(3) . . ?
B2' B9' B6' 59.3(3) . . ?
B8' B9' B6' 89.8(3) . . ?
B10' B9' H9' 118.2 . . ?
B5' B9' H9' 119.5 . . ?
B2' B9' H9' 119.8 . . ?
B8' B9' H9' 130.9 . . ?
B6' B9' H9' 131.6 . . ?
B8 B10 B9 66.1(4) . . ?
B8 B10 B6 100.4(4) . . ?
B9 B10 B6 65.9(3) . . ?
B8 B10 B7 65.5(3) . . ?
B9 B10 B7 100.3(4) . . ?
B6 B10 B7 65.5(3) . . ?
B8 B10 H10 129.7 . . ?
B9 B10 H10 129.6 . . ?
B6 B10 H10 129.9 . . ?
B7 B10 H10 130.1 . . ?
B6' B10' B9' 65.9(4) . . ?
B6' B10' B8' 99.6(4) . . ?
B9' B10' B8' 65.4(4) . . ?
B6' B10' B7' 65.4(3) . . ?
B9' B10' B7' 99.9(4) . . ?
B8' B10' B7' 65.2(3) . . ?
B6' B10' H10' 130.0 . . ?
B9' B10' H10' 129.9 . . ?
B8' B10' H10' 130.4 . . ?
B7' B10' H10' 130.2 . . ?
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
N11 N12 1.251(4) . ?
N11 C1 1.438(5) . ?
N11' N12' 1.260(4) . ?
N11' C1' 1.443(5) . ?
N12 C13 1.421(5) . ?
N12' C13' 1.417(5) . ?
N19 C16 1.373(5) . ?
N19 H19A 0.8800 . ?
N19 H19B 0.8800 . ?
N19' C16' 1.350(5) . ?
N19' H19C 0.8800 . ?
N19' H19D 0.8800 . ?
N30 C33 1.511(5) . ?
N30 C31 1.516(4) . ?
N30 C35 1.522(4) . ?
N30 C37 1.530(4) . ?
N40 C45 1.513(4) . ?
N40 C43 1.515(5) . ?
N40 C47 1.524(4) . ?
N40 C41 1.525(4) . ?
N60 C73 1.257(9) . ?
N60 C71 1.322(9) . ?
N60 C65 1.414(8) . ?
N60 C67 1.472(8) . ?
N60 C61 1.584(7) . ?
N60 C63 1.646(8) . ?
N60 C75 1.835(9) . ?
N60 C69 1.864(9) . ?
N80 C89 1.337(7) . ?
N80 C93 1.352(8) . ?
N80 C83 1.398(7) . ?
N80 C85 1.418(7) . ?
N80 C81 1.656(7) . ?
N80 C91 1.669(8) . ?
N80 C95 1.745(9) . ?
N80 C87 1.778(8) . ?
C1 B2 1.604(5) . ?
C1 B3 1.604(7) . ?
C1 B5 1.604(5) . ?
C1 B4 1.606(6) . ?
C1' B3' 1.594(7) . ?
C1' B2' 1.600(5) . ?
C1' B5' 1.604(5) . ?
C1' B4' 1.606(7) . ?
C13 C18 1.395(5) . ?
C13 C14 1.396(5) . ?
C13' C14' 1.396(5) . ?
C13' C18' 1.398(5) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C14' C15' 1.368(5) . ?
C14' H14' 0.9500 . ?
C15 C16 1.407(4) . ?
C15 H15 0.9500 . ?
C15' C16' 1.418(4) . ?
C15' H15' 0.9500 . ?
C16 C17 1.395(5) . ?
C16' C17' 1.405(5) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C17' C18' 1.381(6) . ?
C17' H17' 0.9500 . ?
C18 H18 0.9500 . ?
C18' H18' 0.9500 . ?
C31 C32 1.519(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.519(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.507(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.492(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C42 1.513(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.502(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.520(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.478(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C61 C62 1.52(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.49(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.516(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.495(12) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.507(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.511(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.525(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.524(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 C82 1.544(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.533(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.498(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.522(11) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.681(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.197(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.453(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.508(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
B2 B6 1.794(8) . ?
B2 B9 1.817(6) . ?
B2 B3 1.829(7) . ?
B2 B5 1.878(7) . ?
B2 H2 1.1200 . ?
B2' B6' 1.804(8) . ?
B2' B9' 1.818(8) . ?
B2' B3' 1.833(6) . ?
B2' B5' 1.863(7) . ?
B2' H2' 1.1200 . ?
B3 B7 1.799(6) . ?
B3 B6 1.803(6) . ?
B3 B4 1.848(6) . ?
B3 H3 1.1200 . ?
B3' B6' 1.799(6) . ?
B3' B7' 1.803(7) . ?
B3' B4' 1.834(6) . ?
B3' H3' 1.1200 . ?
B4 B8 1.804(6) . ?
B4 B7 1.807(8) . ?
B4 B5 1.837(7) . ?
B4 H4 1.1200 . ?
B4' B8' 1.797(6) . ?
B4' B7' 1.813(8) . ?
B4' B5' 1.823(9) . ?
B4' H4' 1.1200 . ?
B5 B8 1.808(9) . ?
B5 B9 1.817(8) . ?
B5 H5 1.1200 . ?
B5' B9' 1.806(7) . ?
B5' B8' 1.810(10) . ?
B5' H5' 1.1200 . ?
B6 B10 1.697(6) . ?
B6 B7 1.839(6) . ?
B6 B9 1.840(9) . ?
B6 H6 1.1200 . ?
B6' B10' 1.681(8) . ?
B6' B9' 1.828(6) . ?
B6' B7' 1.832(7) . ?
B6' H6' 1.1200 . ?
B7 B10 1.703(6) . ?
B7 B8 1.832(10) . ?
B7 H7 1.1200 . ?
B7' B10' 1.709(6) . ?
B7' B8' 1.832(8) . ?
B7' H7' 1.1200 . ?
B8 B10 1.681(9) . ?
B8 B9 1.836(7) . ?
B8 H8 1.1200 . ?
B8' B10' 1.691(7) . ?
B8' B9' 1.823(10) . ?
B8' H8' 1.1200 . ?
B9 B10 1.683(10) . ?
B9 H9 1.1200 . ?
B9' B10' 1.682(10) . ?
B9' H9' 1.1200 . ?
B10 H10 1.1200 . ?
B10' H10' 1.1200 . ?
