#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:36:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201467.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_7201467
loop_
_publ_author_name
'Ringstrand, Bryan'
'Kaszynski, Piotr'
'Januszko, Adam'
'Young, Victor G.'
_publ_section_title
;
 Polar derivatives of the [closo-1-CB9H10]− cluster as positive
 Δε additives to nematic hosts
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              9204
_journal_paper_doi               10.1039/b913701g
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C19 H44 B9 N'
_chemical_formula_sum            'C19 H44 B9 N'
_chemical_formula_weight         383.84
_chemical_name_common            cmc0545a
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                93.804(9)
_cell_angle_beta                 90.249(10)
_cell_angle_gamma                102.587(10)
_cell_formula_units_Z            2
_cell_length_a                   9.766(2)
_cell_length_b                   10.481(3)
_cell_length_c                   12.098(3)
_cell_measurement_reflns_used    2742
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      17.43
_cell_measurement_theta_min      2.57
_cell_volume                     1205.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'double diamond'
_diffrn_radiation_source         'APS 15-ID-C'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49595
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18929
_diffrn_reflns_theta_full        17.46
_diffrn_reflns_theta_max         17.46
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.013
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0925P)²+0.8378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                3664
_reflns_number_total             4348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913701g.txt
_cod_data_source_block           cmc0545a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7201467
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
C1 C -0.3546(2) 0.9272(2) -0.07849(19) 0.0299(5) Uani 1 1 d . . .
H1A H -0.3987 1.0025 -0.0811 0.045 Uiso 1 1 calc R . .
H1B H -0.4273 0.8470 -0.0739 0.045 Uiso 1 1 calc R . .
H1C H -0.3003 0.9199 -0.1457 0.045 Uiso 1 1 calc R . .
C2 C -0.2570(2) 0.94625(19) 0.02313(17) 0.0237(5) Uani 1 1 d . . .
H2A H -0.3138 0.9464 0.0907 0.028 Uiso 1 1 calc R . .
H2B H -0.1916 1.0329 0.0227 0.028 Uiso 1 1 calc R . .
C3 C -0.1716(2) 0.84010(19) 0.02804(17) 0.0220(4) Uani 1 1 d . . .
H3A H -0.2368 0.7533 0.0273 0.026 Uiso 1 1 calc R . .
H3B H -0.1135 0.8410 -0.0389 0.026 Uiso 1 1 calc R . .
C4 C -0.0762(2) 0.85881(19) 0.13095(17) 0.0216(4) Uani 1 1 d . . .
H4A H -0.1354 0.8526 0.1975 0.026 Uiso 1 1 calc R . .
H4B H -0.0159 0.9482 0.1341 0.026 Uiso 1 1 calc R . .
C5 C 0.0180(2) 0.75967(19) 0.13545(17) 0.0221(4) Uani 1 1 d . . .
H5A H 0.0793 0.7671 0.0701 0.026 Uiso 1 1 calc R . .
H5B H -0.0416 0.6700 0.1312 0.026 Uiso 1 1 calc R . .
C6 C 0.1101(2) 0.7802(2) 0.24121(17) 0.0229(4) Uani 1 1 d . . .
H6A H 0.0481 0.7601 0.3052 0.027 Uiso 1 1 calc R . .
H6B H 0.1574 0.8740 0.2511 0.027 Uiso 1 1 calc R . .
B1 B 0.2267(2) 0.6952(2) 0.24428(19) 0.0205(5) Uani 1 1 d . . .
B2 B 0.2271(2) 0.5390(2) 0.19121(18) 0.0200(5) Uani 1 1 d . . .
H2C H 0.1310 0.4818 0.1453 0.024 Uiso 1 1 calc R . .
B3 B 0.2596(2) 0.5917(2) 0.33995(18) 0.0215(5) Uani 1 1 d . . .
H3C H 0.1891 0.5761 0.4129 0.026 Uiso 1 1 calc R . .
B4 B 0.3914(2) 0.7362(2) 0.30254(19) 0.0215(5) Uani 1 1 d . . .
H4C H 0.4265 0.8361 0.3455 0.026 Uiso 1 1 calc R . .
B5 B 0.3600(2) 0.6838(2) 0.15439(19) 0.0206(5) Uani 1 1 d . . .
H5C H 0.3699 0.7417 0.0792 0.025 Uiso 1 1 calc R . .
B6 B 0.3277(2) 0.4570(2) 0.27810(18) 0.0193(5) Uani 1 1 d . . .
H6C H 0.2849 0.3539 0.3001 0.023 Uiso 1 1 calc R . .
B7 B 0.4438(2) 0.5971(2) 0.35747(18) 0.0197(5) Uani 1 1 d . . .
H7A H 0.4924 0.6047 0.4423 0.024 Uiso 1 1 calc R . .
B8 B 0.5162(2) 0.6625(2) 0.22505(19) 0.0198(5) Uani 1 1 d . . .
H8C H 0.6221 0.7216 0.2051 0.024 Uiso 1 1 calc R . .
B9 B 0.3982(2) 0.5214(2) 0.14670(18) 0.0185(5) Uani 1 1 d . . .
H9C H 0.4110 0.4690 0.0649 0.022 Uiso 1 1 calc R . .
C7 C 0.49300(18) 0.51178(18) 0.25517(15) 0.0166(4) Uani 1 1 d . . .
C8 C 0.55562(19) 0.30745(18) 0.31417(16) 0.0193(4) Uani 1 1 d . . .
H8A H 0.4910 0.2470 0.2611 0.023 Uiso 1 1 calc R . .
H8B H 0.5033 0.3211 0.3823 0.023 Uiso 1 1 calc R . .
C9 C 0.68078(19) 0.24662(19) 0.34249(16) 0.0204(4) Uani 1 1 d . . .
H9A H 0.6564 0.1511 0.3228 0.024 Uiso 1 1 calc R . .
H9B H 0.7018 0.2605 0.4231 0.024 Uiso 1 1 calc R . .
C10 C 0.72969(19) 0.51642(18) 0.33624(16) 0.0198(4) Uani 1 1 d . . .
H10A H 0.7008 0.5187 0.4146 0.024 Uiso 1 1 calc R . .
H10B H 0.7549 0.6077 0.3140 0.024 Uiso 1 1 calc R . .
C11 C 0.85816(19) 0.45336(18) 0.32471(16) 0.0196(4) Uani 1 1 d . . .
H11A H 0.9267 0.5031 0.2746 0.024 Uiso 1 1 calc R . .
H11B H 0.9045 0.4562 0.3981 0.024 Uiso 1 1 calc R . .
C12 C 0.6654(2) 0.41089(19) 0.14927(16) 0.0201(4) Uani 1 1 d . . .
H12A H 0.7180 0.4938 0.1212 0.024 Uiso 1 1 calc R . .
H12B H 0.5867 0.3730 0.0969 0.024 Uiso 1 1 calc R . .
C13 C 0.7633(2) 0.3141(2) 0.15729(16) 0.0229(5) Uani 1 1 d . . .
H13A H 0.7132 0.2254 0.1290 0.028 Uiso 1 1 calc R . .
H13B H 0.8463 0.3415 0.1108 0.028 Uiso 1 1 calc R . .
C14 C 0.81116(19) 0.31043(19) 0.27782(16) 0.0194(4) Uani 1 1 d . . .
N1 N 0.60842(16) 0.43817(15) 0.26348(13) 0.0170(4) Uani 1 1 d . . .
C15 C 0.9278(2) 0.23282(19) 0.28243(17) 0.0223(5) Uani 1 1 d . . .
H15A H 0.8867 0.1404 0.2576 0.027 Uiso 1 1 calc R . .
H15B H 0.9998 0.2673 0.2282 0.027 Uiso 1 1 calc R . .
C16 C 1.0017(2) 0.23443(19) 0.39424(17) 0.0222(4) Uani 1 1 d . . .
H16A H 0.9305 0.2133 0.4521 0.027 Uiso 1 1 calc R . .
H16B H 1.0588 0.3235 0.4137 0.027 Uiso 1 1 calc R . .
C17 C 1.0967(2) 0.13557(19) 0.39208(17) 0.0215(4) Uani 1 1 d . . .
H17A H 1.0370 0.0460 0.3904 0.026 Uiso 1 1 calc R . .
H17B H 1.1508 0.1426 0.3229 0.026 Uiso 1 1 calc R . .
C18 C 1.1991(2) 0.1542(2) 0.49030(18) 0.0253(5) Uani 1 1 d . . .
H18A H 1.1455 0.1439 0.5596 0.030 Uiso 1 1 calc R . .
H18B H 1.2575 0.2444 0.4936 0.030 Uiso 1 1 calc R . .
C19 C 1.2953(2) 0.0562(2) 0.4831(2) 0.0354(6) Uani 1 1 d . . .
H19A H 1.3586 0.0718 0.5480 0.053 Uiso 1 1 calc R . .
H19B H 1.3504 0.0674 0.4156 0.053 Uiso 1 1 calc R . .
H19C H 1.2381 -0.0333 0.4812 0.053 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 0.0010 0.0010 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0020 0.0010 '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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 113.29(17) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 112.85(16) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 C5 114.53(16) . . ?
C3 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 112.86(16) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 B1 115.90(16) . . ?
C5 C6 H6A 108.3 . . ?
B1 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
B1 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C6 B1 B4 129.18(17) . . ?
C6 B1 B3 130.49(17) . . ?
B4 B1 B3 65.22(13) . . ?
C6 B1 B5 130.34(18) . . ?
B4 B1 B5 65.09(13) . . ?
B3 B1 B5 99.15(15) . . ?
C6 B1 B2 131.51(17) . . ?
B4 B1 B2 99.31(15) . . ?
B3 B1 B2 65.31(13) . . ?
B5 B1 B2 65.09(13) . . ?
B1 B2 B9 112.56(15) . . ?
B1 B2 B6 111.99(16) . . ?
B9 B2 B6 61.41(12) . . ?
B1 B2 B5 57.42(12) . . ?
B9 B2 B5 59.66(12) . . ?
B6 B2 B5 102.30(14) . . ?
B1 B2 B3 57.17(12) . . ?
B9 B2 B3 102.09(14) . . ?
B6 B2 B3 59.11(12) . . ?
B5 B2 B3 89.76(14) . . ?
B1 B2 H2C 118.3 . . ?
B9 B2 H2C 119.9 . . ?
B6 B2 H2C 120.2 . . ?
B5 B2 H2C 131.1 . . ?
B3 B2 H2C 131.5 . . ?
B1 B3 B7 112.63(16) . . ?
B1 B3 B6 112.55(16) . . ?
B7 B3 B6 61.90(12) . . ?
B1 B3 B4 57.26(12) . . ?
B7 B3 B4 59.60(12) . . ?
B6 B3 B4 102.61(14) . . ?
B1 B3 B2 57.52(12) . . ?
B7 B3 B2 102.73(14) . . ?
B6 B3 B2 59.36(12) . . ?
B4 B3 B2 89.97(14) . . ?
B1 B3 H3C 118.1 . . ?
B7 B3 H3C 119.6 . . ?
B6 B3 H3C 119.8 . . ?
B4 B3 H3C 131.2 . . ?
B2 B3 H3C 131.1 . . ?
B1 B4 B7 112.27(16) . . ?
B1 B4 B8 112.63(16) . . ?
B7 B4 B8 61.99(12) . . ?
B1 B4 B5 57.73(12) . . ?
B7 B4 B5 102.61(14) . . ?
B8 B4 B5 59.31(12) . . ?
B1 B4 B3 57.52(12) . . ?
B7 B4 B3 58.95(12) . . ?
B8 B4 B3 102.39(14) . . ?
B5 B4 B3 90.22(14) . . ?
B1 B4 H4C 118.0 . . ?
B7 B4 H4C 119.9 . . ?
B8 B4 H4C 119.8 . . ?
B5 B4 H4C 130.9 . . ?
B3 B4 H4C 131.3 . . ?
B1 B5 B8 112.30(16) . . ?
B1 B5 B9 111.87(16) . . ?
B8 B5 B9 61.86(12) . . ?
B1 B5 B4 57.18(12) . . ?
B8 B5 B4 59.49(12) . . ?
B9 B5 B4 102.30(15) . . ?
B1 B5 B2 57.49(12) . . ?
B8 B5 B2 102.49(15) . . ?
B9 B5 B2 58.85(11) . . ?
B4 B5 B2 90.05(14) . . ?
B1 B5 H5C 118.4 . . ?
B8 B5 H5C 119.7 . . ?
B9 B5 H5C 120.2 . . ?
B4 B5 H5C 131.1 . . ?
B2 B5 H5C 131.2 . . ?
C7 B6 B3 107.71(15) . . ?
C7 B6 B2 108.19(15) . . ?
B3 B6 B2 61.53(12) . . ?
C7 B6 B9 55.37(11) . . ?
B3 B6 B9 102.11(14) . . ?
B2 B6 B9 59.00(11) . . ?
C7 B6 B7 54.85(11) . . ?
B3 B6 B7 58.79(12) . . ?
B2 B6 B7 102.06(15) . . ?
B9 B6 B7 90.41(13) . . ?
C7 B6 H6C 122.2 . . ?
B3 B6 H6C 121.1 . . ?
B2 B6 H6C 120.9 . . ?
B9 B6 H6C 130.6 . . ?
B7 B6 H6C 130.9 . . ?
C7 B7 B3 108.54(15) . . ?
C7 B7 B4 107.93(16) . . ?
B3 B7 B4 61.46(12) . . ?
C7 B7 B6 55.25(11) . . ?
B3 B7 B6 59.31(12) . . ?
B4 B7 B6 102.09(15) . . ?
C7 B7 B8 54.61(11) . . ?
B3 B7 B8 102.09(15) . . ?
B4 B7 B8 59.06(12) . . ?
B6 B7 B8 89.86(13) . . ?
C7 B7 H7A 122.1 . . ?
B3 B7 H7A 120.6 . . ?
B4 B7 H7A 121.0 . . ?
B6 B7 H7A 130.8 . . ?
B8 B7 H7A 131.1 . . ?
C7 B8 B5 108.51(15) . . ?
C7 B8 B4 107.96(15) . . ?
B5 B8 B4 61.20(12) . . ?
C7 B8 B9 55.12(11) . . ?
B5 B8 B9 59.28(12) . . ?
B4 B8 B9 101.69(14) . . ?
C7 B8 B7 54.76(11) . . ?
B5 B8 B7 101.81(14) . . ?
B4 B8 B7 58.95(12) . . ?
B9 B8 B7 89.53(13) . . ?
C7 B8 H8C 122.0 . . ?
B5 B8 H8C 120.8 . . ?
B4 B8 H8C 121.1 . . ?
B9 B8 H8C 131.1 . . ?
B7 B8 H8C 131.3 . . ?
C7 B9 B2 108.70(15) . . ?
C7 B9 B5 107.62(15) . . ?
B2 B9 B5 61.49(12) . . ?
C7 B9 B6 55.34(11) . . ?
B2 B9 B6 59.60(11) . . ?
B5 B9 B6 102.31(14) . . ?
C7 B9 B8 54.55(11) . . ?
B2 B9 B8 102.23(14) . . ?
B5 B9 B8 58.86(12) . . ?
B6 B9 B8 90.20(13) . . ?
C7 B9 H9C 122.2 . . ?
B2 B9 H9C 120.5 . . ?
B5 B9 H9C 121.1 . . ?
B6 B9 H9C 130.5 . . ?
B8 B9 H9C 131.1 . . ?
N1 C7 B8 124.57(15) . . ?
N1 C7 B7 123.93(15) . . ?
B8 C7 B7 70.63(13) . . ?
N1 C7 B6 126.78(15) . . ?
B8 C7 B6 108.62(15) . . ?
B7 C7 B6 69.90(13) . . ?
N1 C7 B9 127.71(15) . . ?
B8 C7 B9 70.33(13) . . ?
B7 C7 B9 108.36(15) . . ?
B6 C7 B9 69.29(13) . . ?
N1 C8 C9 109.90(14) . . ?
N1 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 C14 109.97(15) . . ?
C8 C9 H9A 109.7 . . ?
C14 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C14 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N1 C10 C11 110.14(15) . . ?
N1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C14 C11 C10 109.73(15) . . ?
C14 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
C14 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N1 C12 C13 109.47(15) . . ?
N1 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 110.52(15) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C11 106.94(16) . . ?
C13 C14 C15 110.02(15) . . ?
C11 C14 C15 113.20(16) . . ?
C13 C14 C9 107.23(16) . . ?
C11 C14 C9 107.42(15) . . ?
C15 C14 C9 111.74(16) . . ?
C7 N1 C10 111.05(13) . . ?
C7 N1 C12 110.69(14) . . ?
C10 N1 C12 108.06(14) . . ?
C7 N1 C8 111.07(13) . . ?
C10 N1 C8 107.62(14) . . ?
C12 N1 C8 108.22(14) . . ?
C16 C15 C14 117.14(16) . . ?
C16 C15 H15A 108.0 . . ?
C14 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
C14 C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 C17 111.64(16) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 114.21(16) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 C19 112.56(17) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.528(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.533(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.534(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.536(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 B1 1.593(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
B1 B4 1.708(3) . ?
B1 B3 1.713(3) . ?
B1 B5 1.719(3) . ?
B1 B2 1.720(3) . ?
B2 B9 1.802(3) . ?
B2 B6 1.813(3) . ?
B2 B5 1.850(3) . ?
B2 B3 1.852(3) . ?
B2 H2C 1.1200 . ?
B3 B7 1.798(3) . ?
B3 B6 1.808(3) . ?
B3 B4 1.844(3) . ?
B3 H3C 1.1200 . ?
B4 B7 1.810(3) . ?
B4 B8 1.813(3) . ?
B4 B5 1.844(3) . ?
B4 H4C 1.1200 . ?
B5 B8 1.809(3) . ?
B5 B9 1.817(3) . ?
B5 H5C 1.1200 . ?
B6 C7 1.623(3) . ?
B6 B9 1.846(3) . ?
B6 B7 1.855(3) . ?
B6 H6C 1.1200 . ?
B7 C7 1.615(3) . ?
B7 B8 1.866(3) . ?
B7 H7A 1.1200 . ?
B8 C7 1.612(3) . ?
B8 B9 1.864(3) . ?
B8 H8C 1.1200 . ?
B9 C7 1.624(3) . ?
B9 H9C 1.1200 . ?
C7 N1 1.505(2) . ?
C8 N1 1.525(2) . ?
C8 C9 1.544(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.545(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.524(2) . ?
C10 C11 1.543(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.537(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.525(2) . ?
C12 C13 1.545(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.535(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.540(3) . ?
C15 C16 1.528(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.533(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.534(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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
C1 C2 C3 C4 -179.04(16) . . . . ?
C2 C3 C4 C5 -176.32(16) . . . . ?
C3 C4 C5 C6 -178.86(16) . . . . ?
C4 C5 C6 B1 -171.36(16) . . . . ?
C5 C6 B1 B4 144.9(2) . . . . ?
C5 C6 B1 B3 -125.9(2) . . . . ?
C5 C6 B1 B5 56.1(3) . . . . ?
C5 C6 B1 B2 -34.7(3) . . . . ?
C6 B1 B2 B9 146.7(2) . . . . ?
B4 B1 B2 B9 -33.0(2) . . . . ?
B3 B1 B2 B9 -90.11(17) . . . . ?
B5 B1 B2 B9 23.87(16) . . . . ?
C6 B1 B2 B6 -146.3(2) . . . . ?
B4 B1 B2 B6 33.98(19) . . . . ?
B3 B1 B2 B6 -23.14(15) . . . . ?
B5 B1 B2 B6 90.84(16) . . . . ?
C6 B1 B2 B5 122.8(2) . . . . ?
B4 B1 B2 B5 -56.86(14) . . . . ?
B3 B1 B2 B5 -113.98(15) . . . . ?
C6 B1 B2 B3 -123.2(2) . . . . ?
B4 B1 B2 B3 57.12(14) . . . . ?
B5 B1 B2 B3 113.98(15) . . . . ?
C6 B1 B3 B7 -144.48(19) . . . . ?
B4 B1 B3 B7 -23.09(15) . . . . ?
B5 B1 B3 B7 33.9(2) . . . . ?
B2 B1 B3 B7 91.01(16) . . . . ?
C6 B1 B3 B6 147.81(19) . . . . ?
B4 B1 B3 B6 -90.80(16) . . . . ?
B5 B1 B3 B6 -33.8(2) . . . . ?
B2 B1 B3 B6 23.31(15) . . . . ?
C6 B1 B3 B4 -121.4(2) . . . . ?
B5 B1 B3 B4 57.03(14) . . . . ?
B2 B1 B3 B4 114.10(15) . . . . ?
C6 B1 B3 B2 124.5(2) . . . . ?
B4 B1 B3 B2 -114.10(15) . . . . ?
B5 B1 B3 B2 -57.08(14) . . . . ?
B9 B2 B3 B1 109.19(16) . . . . ?
B6 B2 B3 B1 154.87(16) . . . . ?
B5 B2 B3 B1 50.35(13) . . . . ?
B1 B2 B3 B7 -108.89(17) . . . . ?
B9 B2 B3 B7 0.29(18) . . . . ?
B6 B2 B3 B7 45.98(14) . . . . ?
B5 B2 B3 B7 -58.55(16) . . . . ?
B1 B2 B3 B6 -154.87(16) . . . . ?
B9 B2 B3 B6 -45.69(13) . . . . ?
B5 B2 B3 B6 -104.53(14) . . . . ?
B1 B2 B3 B4 -50.16(13) . . . . ?
B9 B2 B3 B4 59.03(15) . . . . ?
B6 B2 B3 B4 104.72(14) . . . . ?
B5 B2 B3 B4 0.19(13) . . . . ?
C6 B1 B4 B7 145.99(19) . . . . ?
B3 B1 B4 B7 22.87(15) . . . . ?
B5 B1 B4 B7 -91.18(17) . . . . ?
B2 B1 B4 B7 -34.3(2) . . . . ?
C6 B1 B4 B8 -146.29(19) . . . . ?
B3 B1 B4 B8 90.59(17) . . . . ?
B5 B1 B4 B8 -23.46(16) . . . . ?
B2 B1 B4 B8 33.4(2) . . . . ?
C6 B1 B4 B5 -122.8(2) . . . . ?
B3 B1 B4 B5 114.04(15) . . . . ?
B2 B1 B4 B5 56.86(14) . . . . ?
C6 B1 B4 B3 123.1(2) . . . . ?
B5 B1 B4 B3 -114.04(15) . . . . ?
B2 B1 B4 B3 -57.18(14) . . . . ?
B7 B3 B4 B1 155.18(17) . . . . ?
B6 B3 B4 B1 108.87(16) . . . . ?
B2 B3 B4 B1 50.36(13) . . . . ?
B1 B3 B4 B7 -155.18(17) . . . . ?
B6 B3 B4 B7 -46.31(14) . . . . ?
B2 B3 B4 B7 -104.82(14) . . . . ?
B1 B3 B4 B8 -109.10(17) . . . . ?
B7 B3 B4 B8 46.08(14) . . . . ?
B6 B3 B4 B8 -0.23(18) . . . . ?
B2 B3 B4 B8 -58.74(16) . . . . ?
B1 B3 B4 B5 -50.55(13) . . . . ?
B7 B3 B4 B5 104.63(14) . . . . ?
B6 B3 B4 B5 58.32(15) . . . . ?
B2 B3 B4 B5 -0.19(13) . . . . ?
C6 B1 B5 B8 144.74(19) . . . . ?
B4 B1 B5 B8 23.45(16) . . . . ?
B3 B1 B5 B8 -33.7(2) . . . . ?
B2 B1 B5 B8 -90.91(17) . . . . ?
C6 B1 B5 B9 -147.88(19) . . . . ?
B4 B1 B5 B9 90.82(17) . . . . ?
B3 B1 B5 B9 33.7(2) . . . . ?
B2 B1 B5 B9 -23.53(16) . . . . ?
C6 B1 B5 B4 121.3(2) . . . . ?
B3 B1 B5 B4 -57.12(14) . . . . ?
B2 B1 B5 B4 -114.35(15) . . . . ?
C6 B1 B5 B2 -124.4(2) . . . . ?
B4 B1 B5 B2 114.35(15) . . . . ?
B3 B1 B5 B2 57.23(14) . . . . ?
B7 B4 B5 B1 108.54(16) . . . . ?
B8 B4 B5 B1 154.71(17) . . . . ?
B3 B4 B5 B1 50.39(13) . . . . ?
B1 B4 B5 B8 -154.71(17) . . . . ?
B7 B4 B5 B8 -46.17(13) . . . . ?
B3 B4 B5 B8 -104.32(14) . . . . ?
B1 B4 B5 B9 -108.24(16) . . . . ?
B7 B4 B5 B9 0.29(17) . . . . ?
B8 B4 B5 B9 46.46(13) . . . . ?
B3 B4 B5 B9 -57.86(15) . . . . ?
B1 B4 B5 B2 -50.20(13) . . . . ?
B7 B4 B5 B2 58.34(15) . . . . ?
B8 B4 B5 B2 104.51(14) . . . . ?
B3 B4 B5 B2 0.19(13) . . . . ?
B9 B2 B5 B1 -154.35(17) . . . . ?
B6 B2 B5 B1 -108.39(16) . . . . ?
B3 B2 B5 B1 -50.15(13) . . . . ?
B1 B2 B5 B8 108.65(17) . . . . ?
B9 B2 B5 B8 -45.70(14) . . . . ?
B6 B2 B5 B8 0.26(17) . . . . ?
B3 B2 B5 B8 58.49(15) . . . . ?
B1 B2 B5 B9 154.35(17) . . . . ?
B6 B2 B5 B9 45.96(13) . . . . ?
B3 B2 B5 B9 104.19(14) . . . . ?
B1 B2 B5 B4 49.96(13) . . . . ?
B9 B2 B5 B4 -104.38(14) . . . . ?
B6 B2 B5 B4 -58.43(15) . . . . ?
B3 B2 B5 B4 -0.19(13) . . . . ?
B1 B3 B6 C7 78.7(2) . . . . ?
B7 B3 B6 C7 -25.82(15) . . . . ?
B4 B3 B6 C7 19.17(19) . . . . ?
B2 B3 B6 C7 101.52(16) . . . . ?
B1 B3 B6 B2 -22.82(15) . . . . ?
B7 B3 B6 B2 -127.33(15) . . . . ?
B4 B3 B6 B2 -82.35(15) . . . . ?
B1 B3 B6 B9 21.5(2) . . . . ?
B7 B3 B6 B9 -83.02(14) . . . . ?
B4 B3 B6 B9 -38.04(17) . . . . ?
B2 B3 B6 B9 44.31(13) . . . . ?
B1 B3 B6 B7 104.51(18) . . . . ?
B4 B3 B6 B7 44.99(14) . . . . ?
B2 B3 B6 B7 127.33(15) . . . . ?
B1 B2 B6 C7 -78.09(19) . . . . ?
B9 B2 B6 C7 26.45(14) . . . . ?
B5 B2 B6 C7 -18.51(18) . . . . ?
B3 B2 B6 C7 -100.72(16) . . . . ?
B1 B2 B6 B3 22.63(15) . . . . ?
B9 B2 B6 B3 127.17(15) . . . . ?
B5 B2 B6 B3 82.21(14) . . . . ?
B1 B2 B6 B9 -104.54(17) . . . . ?
B5 B2 B6 B9 -44.96(13) . . . . ?
B3 B2 B6 B9 -127.17(15) . . . . ?
B1 B2 B6 B7 -21.42(18) . . . . ?
B9 B2 B6 B7 83.12(14) . . . . ?
B5 B2 B6 B7 38.16(16) . . . . ?
B3 B2 B6 B7 -44.05(13) . . . . ?
B1 B3 B7 C7 -78.3(2) . . . . ?
B6 B3 B7 C7 26.09(15) . . . . ?
B4 B3 B7 C7 -100.79(17) . . . . ?
B2 B3 B7 C7 -18.4(2) . . . . ?
B1 B3 B7 B4 22.49(15) . . . . ?
B6 B3 B7 B4 126.88(15) . . . . ?
B2 B3 B7 B4 82.34(15) . . . . ?
B1 B3 B7 B6 -104.39(18) . . . . ?
B4 B3 B7 B6 -126.88(15) . . . . ?
B2 B3 B7 B6 -44.54(13) . . . . ?
B1 B3 B7 B8 -21.9(2) . . . . ?
B6 B3 B7 B8 82.53(14) . . . . ?
B4 B3 B7 B8 -44.35(13) . . . . ?
B2 B3 B7 B8 37.99(17) . . . . ?
B1 B4 B7 C7 79.30(19) . . . . ?
B8 B4 B7 C7 -25.37(14) . . . . ?
B5 B4 B7 C7 19.27(18) . . . . ?
B3 B4 B7 C7 101.80(16) . . . . ?
B1 B4 B7 B3 -22.50(15) . . . . ?
B8 B4 B7 B3 -127.16(15) . . . . ?
B5 B4 B7 B3 -82.52(14) . . . . ?
B1 B4 B7 B6 22.21(19) . . . . ?
B8 B4 B7 B6 -82.46(14) . . . . ?
B5 B4 B7 B6 -37.82(16) . . . . ?
B3 B4 B7 B6 44.71(13) . . . . ?
B1 B4 B7 B8 104.67(17) . . . . ?
B5 B4 B7 B8 44.64(13) . . . . ?
B3 B4 B7 B8 127.16(15) . . . . ?
B3 B6 B7 C7 -149.51(17) . . . . ?
B2 B6 B7 C7 -103.89(16) . . . . ?
B9 B6 B7 C7 -45.57(12) . . . . ?
C7 B6 B7 B3 149.51(17) . . . . ?
B2 B6 B7 B3 45.62(13) . . . . ?
B9 B6 B7 B3 103.94(14) . . . . ?
C7 B6 B7 B4 103.57(16) . . . . ?
B3 B6 B7 B4 -45.94(13) . . . . ?
B2 B6 B7 B4 -0.32(16) . . . . ?
B9 B6 B7 B4 58.00(14) . . . . ?
C7 B6 B7 B8 45.32(12) . . . . ?
B3 B6 B7 B8 -104.19(14) . . . . ?
B2 B6 B7 B8 -58.56(14) . . . . ?
B9 B6 B7 B8 -0.24(13) . . . . ?
B1 B5 B8 C7 77.9(2) . . . . ?
B9 B5 B8 C7 -25.78(14) . . . . ?
B4 B5 B8 C7 100.78(16) . . . . ?
B2 B5 B8 C7 18.22(19) . . . . ?
B1 B5 B8 B4 -22.84(15) . . . . ?
B9 B5 B8 B4 -126.56(15) . . . . ?
B2 B5 B8 B4 -82.56(15) . . . . ?
B1 B5 B8 B9 103.72(17) . . . . ?
B4 B5 B8 B9 126.56(15) . . . . ?
B2 B5 B8 B9 44.00(13) . . . . ?
B1 B5 B8 B7 21.4(2) . . . . ?
B9 B5 B8 B7 -82.30(14) . . . . ?
B4 B5 B8 B7 44.26(13) . . . . ?
B2 B5 B8 B7 -38.30(17) . . . . ?
B1 B4 B8 C7 -78.7(2) . . . . ?
B7 B4 B8 C7 25.42(14) . . . . ?
B5 B4 B8 C7 -101.70(16) . . . . ?
B3 B4 B8 C7 -18.93(19) . . . . ?
B1 B4 B8 B5 23.04(16) . . . . ?
B7 B4 B8 B5 127.12(15) . . . . ?
B3 B4 B8 B5 82.77(15) . . . . ?
B1 B4 B8 B9 -21.8(2) . . . . ?
B7 B4 B8 B9 82.27(14) . . . . ?
B5 B4 B8 B9 -44.85(13) . . . . ?
B3 B4 B8 B9 37.92(17) . . . . ?
B1 B4 B8 B7 -104.08(18) . . . . ?
B5 B4 B8 B7 -127.12(15) . . . . ?
B3 B4 B8 B7 -44.35(13) . . . . ?
B3 B7 B8 C7 -104.28(16) . . . . ?
B4 B7 B8 C7 -150.00(17) . . . . ?
B6 B7 B8 C7 -45.78(12) . . . . ?
C7 B7 B8 B5 104.45(16) . . . . ?
B3 B7 B8 B5 0.17(17) . . . . ?
B4 B7 B8 B5 -45.55(14) . . . . ?
B6 B7 B8 B5 58.67(15) . . . . ?
C7 B7 B8 B4 150.00(17) . . . . ?
B3 B7 B8 B4 45.72(14) . . . . ?
B6 B7 B8 B4 104.22(14) . . . . ?
C7 B7 B8 B9 46.02(12) . . . . ?
B3 B7 B8 B9 -58.26(15) . . . . ?
B4 B7 B8 B9 -103.98(14) . . . . ?
B6 B7 B8 B9 0.24(13) . . . . ?
B1 B2 B9 C7 77.09(19) . . . . ?
B6 B2 B9 C7 -26.52(14) . . . . ?
B5 B2 B9 C7 100.36(16) . . . . ?
B3 B2 B9 C7 17.85(18) . . . . ?
B1 B2 B9 B5 -23.27(16) . . . . ?
B6 B2 B9 B5 -126.88(15) . . . . ?
B3 B2 B9 B5 -82.51(15) . . . . ?
B1 B2 B9 B6 103.62(18) . . . . ?
B5 B2 B9 B6 126.88(15) . . . . ?
B3 B2 B9 B6 44.37(13) . . . . ?
B1 B2 B9 B8 20.7(2) . . . . ?
B6 B2 B9 B8 -82.93(14) . . . . ?
B5 B2 B9 B8 43.95(13) . . . . ?
B3 B2 B9 B8 -38.56(17) . . . . ?
B1 B5 B9 C7 -78.97(19) . . . . ?
B8 B5 B9 C7 25.45(13) . . . . ?
B4 B5 B9 C7 -19.65(17) . . . . ?
B2 B5 B9 C7 -102.14(16) . . . . ?
B1 B5 B9 B2 23.17(15) . . . . ?
B8 B5 B9 B2 127.59(15) . . . . ?
B4 B5 B9 B2 82.49(14) . . . . ?
B1 B5 B9 B6 -21.8(2) . . . . ?
B8 B5 B9 B6 82.67(14) . . . . ?
B4 B5 B9 B6 37.57(16) . . . . ?
B2 B5 B9 B6 -44.92(13) . . . . ?
B1 B5 B9 B8 -104.42(18) . . . . ?
B4 B5 B9 B8 -45.10(13) . . . . ?
B2 B5 B9 B8 -127.59(15) . . . . ?
B3 B6 B9 C7 103.29(16) . . . . ?
B2 B6 B9 C7 149.05(16) . . . . ?
B7 B6 B9 C7 45.20(12) . . . . ?
C7 B6 B9 B2 -149.05(16) . . . . ?
B3 B6 B9 B2 -45.76(13) . . . . ?
B7 B6 B9 B2 -103.85(14) . . . . ?
C7 B6 B9 B5 -103.05(15) . . . . ?
B3 B6 B9 B5 0.24(17) . . . . ?
B2 B6 B9 B5 46.00(13) . . . . ?
B7 B6 B9 B5 -57.85(15) . . . . ?
C7 B6 B9 B8 -44.96(12) . . . . ?
B3 B6 B9 B8 58.34(15) . . . . ?
B2 B6 B9 B8 104.10(14) . . . . ?
B7 B6 B9 B8 0.24(13) . . . . ?
B5 B8 B9 C7 -149.82(16) . . . . ?
B4 B8 B9 C7 -103.86(16) . . . . ?
B7 B8 B9 C7 -45.76(12) . . . . ?
C7 B8 B9 B2 104.38(15) . . . . ?
B5 B8 B9 B2 -45.44(13) . . . . ?
B4 B8 B9 B2 0.52(17) . . . . ?
B7 B8 B9 B2 58.62(15) . . . . ?
C7 B8 B9 B5 149.82(16) . . . . ?
B4 B8 B9 B5 45.96(13) . . . . ?
B7 B8 B9 B5 104.06(14) . . . . ?
C7 B8 B9 B6 45.52(12) . . . . ?
B5 B8 B9 B6 -104.30(14) . . . . ?
B4 B8 B9 B6 -58.34(15) . . . . ?
B7 B8 B9 B6 -0.24(13) . . . . ?
B5 B8 C7 N1 149.98(16) . . . . ?
B4 B8 C7 N1 -145.20(16) . . . . ?
B9 B8 C7 N1 122.86(19) . . . . ?
B7 B8 C7 N1 -118.44(19) . . . . ?
B5 B8 C7 B7 -91.58(16) . . . . ?
B4 B8 C7 B7 -26.76(15) . . . . ?
B9 B8 C7 B7 -118.70(14) . . . . ?
B5 B8 C7 B6 -31.8(2) . . . . ?
B4 B8 C7 B6 33.0(2) . . . . ?
B9 B8 C7 B6 -58.89(14) . . . . ?
B7 B8 C7 B6 59.81(15) . . . . ?
B5 B8 C7 B9 27.12(14) . . . . ?
B4 B8 C7 B9 91.93(16) . . . . ?
B7 B8 C7 B9 118.70(14) . . . . ?
B3 B7 C7 N1 -148.88(16) . . . . ?
B4 B7 C7 N1 146.03(16) . . . . ?
B6 B7 C7 N1 -121.48(19) . . . . ?
B8 B7 C7 N1 119.24(19) . . . . ?
B3 B7 C7 B8 91.88(16) . . . . ?
B4 B7 C7 B8 26.79(15) . . . . ?
B6 B7 C7 B8 119.28(15) . . . . ?
B3 B7 C7 B6 -27.40(15) . . . . ?
B4 B7 C7 B6 -92.49(16) . . . . ?
B8 B7 C7 B6 -119.28(15) . . . . ?
B3 B7 C7 B9 31.4(2) . . . . ?
B4 B7 C7 B9 -33.70(19) . . . . ?
B6 B7 C7 B9 58.79(14) . . . . ?
B8 B7 C7 B9 -60.49(14) . . . . ?
B3 B6 C7 N1 145.03(17) . . . . ?
B2 B6 C7 N1 -149.91(16) . . . . ?
B9 B6 C7 N1 -122.3(2) . . . . ?
B7 B6 C7 N1 117.9(2) . . . . ?
B3 B6 C7 B8 -33.2(2) . . . . ?
B2 B6 C7 B8 31.89(19) . . . . ?
B9 B6 C7 B8 59.53(15) . . . . ?
B7 B6 C7 B8 -60.26(15) . . . . ?
B3 B6 C7 B7 27.10(15) . . . . ?
B2 B6 C7 B7 92.15(16) . . . . ?
B9 B6 C7 B7 119.80(15) . . . . ?
B3 B6 C7 B9 -92.70(16) . . . . ?
B2 B6 C7 B9 -27.64(14) . . . . ?
B7 B6 C7 B9 -119.80(15) . . . . ?
B2 B9 C7 N1 149.04(16) . . . . ?
B5 B9 C7 N1 -145.88(16) . . . . ?
B6 B9 C7 N1 121.1(2) . . . . ?
B8 B9 C7 N1 -119.0(2) . . . . ?
B2 B9 C7 B8 -91.92(16) . . . . ?
B5 B9 C7 B8 -26.84(14) . . . . ?
B6 B9 C7 B8 -119.84(14) . . . . ?
B2 B9 C7 B7 -31.24(19) . . . . ?
B5 B9 C7 B7 33.84(18) . . . . ?
B6 B9 C7 B7 -59.16(14) . . . . ?
B8 B9 C7 B7 60.68(14) . . . . ?
B2 B9 C7 B6 27.92(15) . . . . ?
B5 B9 C7 B6 93.00(15) . . . . ?
B8 B9 C7 B6 119.84(14) . . . . ?
N1 C8 C9 C14 -18.5(2) . . . . ?
N1 C10 C11 C14 -19.4(2) . . . . ?
N1 C12 C13 C14 -18.5(2) . . . . ?
C12 C13 C14 C11 -46.9(2) . . . . ?
C12 C13 C14 C15 -170.26(16) . . . . ?
C12 C13 C14 C9 68.0(2) . . . . ?
C10 C11 C14 C13 68.68(19) . . . . ?
C10 C11 C14 C15 -170.00(16) . . . . ?
C10 C11 C14 C9 -46.2(2) . . . . ?
C8 C9 C14 C13 -46.5(2) . . . . ?
C8 C9 C14 C11 68.2(2) . . . . ?
C8 C9 C14 C15 -167.11(16) . . . . ?
B8 C7 N1 C10 49.6(2) . . . . ?
B7 C7 N1 C10 -39.2(2) . . . . ?
B6 C7 N1 C10 -128.35(18) . . . . ?
B9 C7 N1 C10 140.51(17) . . . . ?
B8 C7 N1 C12 -70.5(2) . . . . ?
B7 C7 N1 C12 -159.20(16) . . . . ?
B6 C7 N1 C12 111.62(19) . . . . ?
B9 C7 N1 C12 20.5(2) . . . . ?
B8 C7 N1 C8 169.30(17) . . . . ?
B7 C7 N1 C8 80.6(2) . . . . ?
B6 C7 N1 C8 -8.6(2) . . . . ?
B9 C7 N1 C8 -99.8(2) . . . . ?
C11 C10 N1 C7 -168.50(14) . . . . ?
C11 C10 N1 C12 -46.92(19) . . . . ?
C11 C10 N1 C8 69.74(18) . . . . ?
C13 C12 N1 C7 -169.61(15) . . . . ?
C13 C12 N1 C10 68.59(18) . . . . ?
C13 C12 N1 C8 -47.68(19) . . . . ?
C9 C8 N1 C7 -169.14(14) . . . . ?
C9 C8 N1 C10 -47.39(18) . . . . ?
C9 C8 N1 C12 69.16(18) . . . . ?
C13 C14 C15 C16 172.07(16) . . . . ?
C11 C14 C15 C16 52.5(2) . . . . ?
C9 C14 C15 C16 -68.9(2) . . . . ?
C14 C15 C16 C17 170.29(16) . . . . ?
C15 C16 C17 C18 166.18(16) . . . . ?
C16 C17 C18 C19 -178.22(17) . . . . ?
