#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519543.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_1519543
loop_
_publ_author_name
'Butts, Craig'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C31H55BF4N2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              953
_journal_year                    2003
_chemical_formula_moiety         'C31 H55 N2, B F4'
_chemical_formula_sum            'C31 H55 B F4 N2'
_chemical_formula_weight         542.58
_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
_cell_angle_alpha                93.186(2)
_cell_angle_beta                 94.9850(10)
_cell_angle_gamma                114.7420(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2786(2)
_cell_length_b                   9.7633(2)
_cell_length_c                   19.4797(5)
_cell_measurement_reflns_used    36134
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1588.34(6)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω and φ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35770
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (R.H. Blessing,1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0123(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         7261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0550
_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)+(0.0529P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                4194
_reflns_number_total             7261
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-953.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Butts, Craig and Coles, Simon J. and Hursthouse, Michael B. (2003) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/953)

More at:
http://ecrystals.chem.soton.ac.uk/953/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519543
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 0.25831(19) -0.63052(18) 0.41754(8) 0.0231(4) Uani 1 1 d . . .
H1 H 0.1487 -0.6925 0.4205 0.028 Uiso 1 1 calc R . .
C2 C 0.51664(18) -0.55610(17) 0.41315(8) 0.0211(4) Uani 1 1 d . . .
C3 C 0.48305(18) -0.43062(17) 0.40853(8) 0.0202(3) Uani 1 1 d . . .
C4 C 0.60237(19) -0.28713(18) 0.40436(8) 0.0241(4) Uani 1 1 d . . .
H4 H 0.5797 -0.2013 0.4010 0.029 Uiso 1 1 calc R . .
C5 C 0.75531(19) -0.27597(19) 0.40535(8) 0.0280(4) Uani 1 1 d . . .
H5 H 0.8407 -0.1796 0.4030 0.034 Uiso 1 1 calc R . .
C6 C 0.78861(19) -0.40260(19) 0.40976(9) 0.0285(4) Uani 1 1 d . . .
H6 H 0.8962 -0.3894 0.4103 0.034 Uiso 1 1 calc R . .
C7 C 0.67069(18) -0.54599(19) 0.41331(8) 0.0256(4) Uani 1 1 d . . .
H7 H 0.6932 -0.6321 0.4157 0.031 Uiso 1 1 calc R . .
C8 C 0.3498(2) -0.83700(17) 0.42333(9) 0.0257(4) Uani 1 1 d . . .
H8A H 0.2499 -0.8934 0.4437 0.031 Uiso 1 1 calc R . .
H8B H 0.4398 -0.8378 0.4543 0.031 Uiso 1 1 calc R . .
C9 C 0.34097(19) -0.91562(19) 0.35255(8) 0.0268(4) Uani 1 1 d . . .
H9A H 0.3507 -1.0115 0.3588 0.032 Uiso 1 1 calc R . .
H9B H 0.4328 -0.8503 0.3294 0.032 Uiso 1 1 calc R . .
C10 C 0.18691(19) -0.95078(19) 0.30577(9) 0.0288(4) Uani 1 1 d . . .
H10A H 0.0956 -1.0230 0.3270 0.035 Uiso 1 1 calc R . .
H10B H 0.1726 -0.8563 0.3027 0.035 Uiso 1 1 calc R . .
C11 C 0.18405(19) -1.01769(19) 0.23302(9) 0.0275(4) Uani 1 1 d . . .
H11A H 0.2703 -0.9422 0.2105 0.033 Uiso 1 1 calc R . .
H11B H 0.2066 -1.1078 0.2362 0.033 Uiso 1 1 calc R . .
C12 C 0.0257(2) -1.0636(2) 0.18793(9) 0.0300(4) Uani 1 1 d . . .
H12A H -0.0599 -1.1416 0.2098 0.036 Uiso 1 1 calc R . .
H12B H 0.0014 -0.9743 0.1861 0.036 Uiso 1 1 calc R . .
C13 C 0.0236(2) -1.12570(19) 0.11444(9) 0.0289(4) Uani 1 1 d . . .
H13A H 0.0512 -1.2131 0.1162 0.035 Uiso 1 1 calc R . .
H13B H 0.1069 -1.0466 0.0921 0.035 Uiso 1 1 calc R . .
C14 C -0.13678(19) -1.1761(2) 0.07009(9) 0.0296(4) Uani 1 1 d . . .
H14A H -0.2199 -1.2555 0.0924 0.036 Uiso 1 1 calc R . .
H14B H -0.1646 -1.0887 0.0686 0.036 Uiso 1 1 calc R . .
C15 C -0.13973(19) -1.23758(19) -0.00363(8) 0.0278(4) Uani 1 1 d . . .
H15A H -0.1102 -1.3239 -0.0023 0.033 Uiso 1 1 calc R . .
H15B H -0.0584 -1.1576 -0.0265 0.033 Uiso 1 1 calc R . .
C16 C -0.3018(2) -1.2901(2) -0.04659(9) 0.0298(4) Uani 1 1 d . . .
H16A H -0.3827 -1.3704 -0.0238 0.036 Uiso 1 1 calc R . .
H16B H -0.3316 -1.2039 -0.0473 0.036 Uiso 1 1 calc R . .
C17 C -0.30679(19) -1.35062(19) -0.12063(8) 0.0285(4) Uani 1 1 d . . .
H17A H -0.2751 -1.4356 -0.1200 0.034 Uiso 1 1 calc R . .
H17B H -0.2276 -1.2697 -0.1438 0.034 Uiso 1 1 calc R . .
C18 C -0.4703(2) -1.4055(2) -0.16260(9) 0.0335(4) Uani 1 1 d . . .
H18A H -0.5493 -1.4875 -0.1398 0.040 Uiso 1 1 calc R . .
H18B H -0.5026 -1.3209 -0.1628 0.040 Uiso 1 1 calc R . .
C19 C -0.4734(2) -1.4640(2) -0.23692(9) 0.0418(5) Uani 1 1 d . . .
H19A H -0.3976 -1.3825 -0.2602 0.063 Uiso 1 1 calc R . .
H19B H -0.5814 -1.4981 -0.2614 0.063 Uiso 1 1 calc R . .
H19C H -0.4434 -1.5490 -0.2371 0.063 Uiso 1 1 calc R . .
C20 C 0.22806(19) -0.39035(18) 0.40840(8) 0.0252(4) Uani 1 1 d . . .
H20A H 0.2933 -0.2899 0.4344 0.030 Uiso 1 1 calc R . .
H20B H 0.1303 -0.4402 0.4311 0.030 Uiso 1 1 calc R . .
C21 C 0.18091(19) -0.36867(18) 0.33433(8) 0.0253(4) Uani 1 1 d . . .
H21A H 0.2789 -0.3230 0.3113 0.030 Uiso 1 1 calc R . .
H21B H 0.1320 -0.2960 0.3357 0.030 Uiso 1 1 calc R . .
C22 C 0.06436(19) -0.51415(18) 0.29080(9) 0.0272(4) Uani 1 1 d . . .
H22A H 0.1147 -0.5854 0.2871 0.033 Uiso 1 1 calc R . .
H22B H -0.0324 -0.5625 0.3144 0.033 Uiso 1 1 calc R . .
C23 C 0.0157(2) -0.48492(19) 0.21840(9) 0.0295(4) Uani 1 1 d . . .
H23A H 0.1131 -0.4349 0.1955 0.035 Uiso 1 1 calc R . .
H23B H -0.0349 -0.4139 0.2225 0.035 Uiso 1 1 calc R . .
C24 C -0.09947(19) -0.62739(18) 0.17268(9) 0.0288(4) Uani 1 1 d . . .
H24A H -0.1990 -0.6752 0.1944 0.035 Uiso 1 1 calc R . .
H24B H -0.0509 -0.7003 0.1700 0.035 Uiso 1 1 calc R . .
C25 C -0.14132(19) -0.59627(19) 0.09951(9) 0.0285(4) Uani 1 1 d . . .
H25A H -0.1880 -0.5219 0.1024 0.034 Uiso 1 1 calc R . .
H25B H -0.0417 -0.5498 0.0776 0.034 Uiso 1 1 calc R . .
C26 C -0.25842(19) -0.73715(19) 0.05344(9) 0.0282(4) Uani 1 1 d . . .
H26A H -0.3578 -0.7838 0.0754 0.034 Uiso 1 1 calc R . .
H26B H -0.2116 -0.8114 0.0505 0.034 Uiso 1 1 calc R . .
C27 C -0.3008(2) -0.70623(19) -0.01969(9) 0.0284(4) Uani 1 1 d . . .
H27A H -0.3460 -0.6308 -0.0168 0.034 Uiso 1 1 calc R . .
H27B H -0.2018 -0.6615 -0.0421 0.034 Uiso 1 1 calc R . .
C28 C -0.42014(19) -0.84758(19) -0.06464(9) 0.0274(4) Uani 1 1 d . . .
H28A H -0.5189 -0.8920 -0.0420 0.033 Uiso 1 1 calc R . .
H28B H -0.3748 -0.9230 -0.0672 0.033 Uiso 1 1 calc R . .
C29 C -0.4641(2) -0.81961(19) -0.13806(8) 0.0292(4) Uani 1 1 d . . .
H29A H -0.5078 -0.7429 -0.1357 0.035 Uiso 1 1 calc R . .
H29B H -0.3659 -0.7772 -0.1611 0.035 Uiso 1 1 calc R . .
C30 C -0.5855(2) -0.9611(2) -0.18178(9) 0.0315(4) Uani 1 1 d . . .
H30A H -0.6844 -1.0025 -0.1591 0.038 Uiso 1 1 calc R . .
H30B H -0.5426 -1.0384 -0.1835 0.038 Uiso 1 1 calc R . .
C31 C -0.6274(2) -0.9338(2) -0.25550(9) 0.0419(5) Uani 1 1 d . . .
H31A H -0.6686 -0.8563 -0.2544 0.063 Uiso 1 1 calc R . .
H31B H -0.7091 -1.0283 -0.2802 0.063 Uiso 1 1 calc R . .
H31C H -0.5315 -0.8991 -0.2794 0.063 Uiso 1 1 calc R . .
B1 B 0.8443(2) 0.1597(2) 0.45968(11) 0.0270(4) Uani 1 1 d . . .
N1 N 0.37246(15) -0.67968(14) 0.41882(7) 0.0215(3) Uani 1 1 d . . .
N2 N 0.31935(14) -0.48251(14) 0.41146(7) 0.0213(3) Uani 1 1 d . . .
F1 F 0.92322(12) 0.09094(11) 0.42402(6) 0.0456(3) Uani 1 1 d . . .
F2 F 0.86232(12) 0.14427(11) 0.52992(5) 0.0389(3) Uani 1 1 d . . .
F3 F 0.91352(11) 0.31456(10) 0.45056(5) 0.0331(3) Uani 1 1 d . . .
F4 F 0.68335(11) 0.09714(12) 0.43504(6) 0.0454(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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
N2 C1 N1 110.45(14) . .
N2 C1 H1 124.8 . .
N1 C1 H1 124.8 . .
C7 C2 C3 122.30(15) . .
C7 C2 N1 130.79(15) . .
C3 C2 N1 106.89(13) . .
C4 C3 C2 121.67(14) . .
C4 C3 N2 132.00(14) . .
C2 C3 N2 106.30(13) . .
C5 C4 C3 116.34(15) . .
C5 C4 H4 121.8 . .
C3 C4 H4 121.8 . .
C4 C5 C6 121.84(15) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C7 C6 C5 122.29(15) . .
C7 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C6 C7 C2 115.55(15) . .
C6 C7 H7 122.2 . .
C2 C7 H7 122.2 . .
N1 C8 C9 111.46(13) . .
N1 C8 H8A 109.3 . .
C9 C8 H8A 109.3 . .
N1 C8 H8B 109.3 . .
C9 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
C8 C9 C10 113.52(13) . .
C8 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
C8 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C11 C10 C9 113.42(13) . .
C11 C10 H10A 108.9 . .
C9 C10 H10A 108.9 . .
C11 C10 H10B 108.9 . .
C9 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C12 C11 C10 113.45(14) . .
C12 C11 H11A 108.9 . .
C10 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
C10 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C13 C12 C11 113.82(14) . .
C13 C12 H12A 108.8 . .
C11 C12 H12A 108.8 . .
C13 C12 H12B 108.8 . .
C11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
C12 C13 C14 113.65(14) . .
C12 C13 H13A 108.8 . .
C14 C13 H13A 108.8 . .
C12 C13 H13B 108.8 . .
C14 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
C15 C14 C13 114.00(14) . .
C15 C14 H14A 108.8 . .
C13 C14 H14A 108.8 . .
C15 C14 H14B 108.8 . .
C13 C14 H14B 108.8 . .
H14A C14 H14B 107.6 . .
C14 C15 C16 113.15(14) . .
C14 C15 H15A 108.9 . .
C16 C15 H15A 108.9 . .
C14 C15 H15B 108.9 . .
C16 C15 H15B 108.9 . .
H15A C15 H15B 107.8 . .
C17 C16 C15 113.96(14) . .
C17 C16 H16A 108.8 . .
C15 C16 H16A 108.8 . .
C17 C16 H16B 108.8 . .
C15 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
C16 C17 C18 113.42(14) . .
C16 C17 H17A 108.9 . .
C18 C17 H17A 108.9 . .
C16 C17 H17B 108.9 . .
C18 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C19 C18 C17 113.01(15) . .
C19 C18 H18A 109.0 . .
C17 C18 H18A 109.0 . .
C19 C18 H18B 109.0 . .
C17 C18 H18B 109.0 . .
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 . .
N2 C20 C21 112.32(13) . .
N2 C20 H20A 109.1 . .
C21 C20 H20A 109.1 . .
N2 C20 H20B 109.1 . .
C21 C20 H20B 109.1 . .
H20A C20 H20B 107.9 . .
C20 C21 C22 114.40(14) . .
C20 C21 H21A 108.7 . .
C22 C21 H21A 108.7 . .
C20 C21 H21B 108.7 . .
C22 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C23 C22 C21 112.16(14) . .
C23 C22 H22A 109.2 . .
C21 C22 H22A 109.2 . .
C23 C22 H22B 109.2 . .
C21 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
C22 C23 C24 114.06(14) . .
C22 C23 H23A 108.7 . .
C24 C23 H23A 108.7 . .
C22 C23 H23B 108.7 . .
C24 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
C23 C24 C25 113.16(14) . .
C23 C24 H24A 108.9 . .
C25 C24 H24A 108.9 . .
C23 C24 H24B 108.9 . .
C25 C24 H24B 108.9 . .
H24A C24 H24B 107.8 . .
C26 C25 C24 113.85(14) . .
C26 C25 H25A 108.8 . .
C24 C25 H25A 108.8 . .
C26 C25 H25B 108.8 . .
C24 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C25 C26 C27 113.94(14) . .
C25 C26 H26A 108.8 . .
C27 C26 H26A 108.8 . .
C25 C26 H26B 108.8 . .
C27 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
C28 C27 C26 113.29(14) . .
C28 C27 H27A 108.9 . .
C26 C27 H27A 108.9 . .
C28 C27 H27B 108.9 . .
C26 C27 H27B 108.9 . .
H27A C27 H27B 107.7 . .
C27 C28 C29 114.27(14) . .
C27 C28 H28A 108.7 . .
C29 C28 H28A 108.7 . .
C27 C28 H28B 108.7 . .
C29 C28 H28B 108.7 . .
H28A C28 H28B 107.6 . .
C30 C29 C28 113.61(14) . .
C30 C29 H29A 108.8 . .
C28 C29 H29A 108.8 . .
C30 C29 H29B 108.8 . .
C28 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
C29 C30 C31 113.64(15) . .
C29 C30 H30A 108.8 . .
C31 C30 H30A 108.8 . .
C29 C30 H30B 108.8 . .
C31 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
F4 B1 F1 110.92(15) . .
F4 B1 F2 109.43(14) . .
F1 B1 F2 110.26(14) . .
F4 B1 F3 109.57(14) . .
F1 B1 F3 108.08(14) . .
F2 B1 F3 108.53(14) . .
C1 N1 C2 107.91(13) . .
C1 N1 C8 126.06(13) . .
C2 N1 C8 126.01(13) . .
C1 N2 C3 108.46(12) . .
C1 N2 C20 125.32(13) . .
C3 N2 C20 126.22(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.330(2) .
C1 N1 1.332(2) .
C1 H1 0.9500 .
C2 C7 1.391(2) .
C2 C3 1.390(2) .
C2 N1 1.3954(19) .
C3 C4 1.387(2) .
C3 N2 1.3933(19) .
C4 C5 1.375(2) .
C4 H4 0.9500 .
C5 C6 1.399(2) .
C5 H5 0.9500 .
C6 C7 1.380(2) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 N1 1.4693(19) .
C8 C9 1.519(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.523(2) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.520(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.520(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.518(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.523(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.519(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.521(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.517(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.520(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.520(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 N2 1.4716(19) .
C20 C21 1.523(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.525(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.522(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.524(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.525(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.523(2) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.525(2) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.522(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.524(2) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.517(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.522(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
B1 F4 1.383(2) .
B1 F1 1.385(2) .
B1 F2 1.388(2) .
B1 F3 1.403(2) .
