#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:13:13 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178941 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/70/4117042.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_4117042
loop_
_publ_author_name
'Stephen F. Nelsen'
'Rustem F. Ismagilov'
'Douglas R. Powell'
_publ_contact_author
; 
    Prof. Stephen F. Nelsen 
    Department of Chemistry 
    University of Wisconsin 
    Madison, WI  53706-1396  USA 
;
_publ_contact_author_email       nelsen@chem.wisc.edu
_publ_contact_author_fax         1(608)2620381
_publ_contact_author_phone       1(608)2623426
_publ_section_title
;
 Charge-Localized p-Phenylenedihydrazine Radical Cations: ESR and Optical
 Studies of Intramolecular Electron Transfer Rates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10213
_journal_page_last               10222
_journal_paper_doi               10.1021/ja9720321
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C80 H92 B2 N6'
_chemical_formula_weight         1159.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.846(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5607(2)
_cell_length_b                   13.7553(2)
_cell_length_c                   25.5637(2)
_cell_measurement_reflns_used    8009
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     3337.92(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       'phi scan frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14270
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0.12
_diffrn_standards_number         242
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_obs          0.0502
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+1.1770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1284
_refine_ls_wR_factor_obs         0.1141
_reflns_number_observed          5218
_reflns_number_total             7186
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9720321_3.cif
_cod_data_source_block           compound_3(2+)BPh4-
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+1.1770P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+1.1770P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4117042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3736(2) 0.26057(12) 0.49324(7) 0.0195(4) Uani 1 d .
H1 H 0.3901(2) 0.24611(12) 0.53182(7) 0.023 Uiso 1 calc R
N2 N 0.35163(14) 0.16797(10) 0.46225(5) 0.0173(3) Uani 1 d .
N3 N 0.32060(13) 0.18278(10) 0.40933(5) 0.0158(3) Uani 1 d .
C4 C 0.3299(2) 0.28656(12) 0.39437(7) 0.0204(4) Uani 1 d .
H4 H 0.3118(2) 0.29377(12) 0.35522(7) 0.024 Uiso 1 calc R
C5 C 0.4812(2) 0.32020(13) 0.41444(7) 0.0226(4) Uani 1 d .
H5A H 0.4956(2) 0.38798(13) 0.40320(7) 0.027 Uiso 1 calc R
H5B H 0.5508(2) 0.27819(13) 0.39960(7) 0.027 Uiso 1 calc R
C6 C 0.5014(2) 0.31356(13) 0.47557(7) 0.0251(4) Uani 1 d .
H6A H 0.5889(2) 0.27745(13) 0.48765(7) 0.030 Uiso 1 calc R
H6B H 0.5092(2) 0.37959(13) 0.49105(7) 0.030 Uiso 1 calc R
C7 C 0.2396(2) 0.32217(13) 0.48051(7) 0.0227(4) Uani 1 d .
H7A H 0.2473(2) 0.38269(13) 0.50160(7) 0.027 Uiso 1 calc R
H7B H 0.1565(2) 0.28544(13) 0.48936(7) 0.027 Uiso 1 calc R
C8 C 0.2220(2) 0.34701(13) 0.42115(7) 0.0230(4) Uani 1 d .
H8A H 0.2386(2) 0.41726(13) 0.41616(7) 0.028 Uiso 1 calc R
H8B H 0.1251(2) 0.33141(13) 0.40524(7) 0.028 Uiso 1 calc R
C9 C 0.4263(2) 0.08184(12) 0.48145(7) 0.0171(3) Uani 1 d .
C10 C 0.5398(2) 0.04884(12) 0.45638(6) 0.0173(3) Uani 1 d .
H10 H 0.5651(2) 0.08309(12) 0.42665(6) 0.021 Uiso 1 calc R
C11 C 0.6164(2) -0.03358(12) 0.47432(6) 0.0174(3) Uani 1 d .
C12 C 0.7453(2) -0.06488(13) 0.44946(7) 0.0218(4) Uani 1 d .
H12A H 0.7710(2) -0.01380(13) 0.42564(7) 0.033 Uiso 1 d R
H12B H 0.7245(2) -0.12509(13) 0.42955(7) 0.033 Uiso 1 d R
H12C H 0.8238(2) -0.07601(13) 0.47712(7) 0.033 Uiso 1 d R
C13 C 0.2397(2) 0.10841(13) 0.37238(7) 0.0219(4) Uani 1 d .
C14 C 0.2024(2) 0.01746(15) 0.40118(8) 0.0343(5) Uani 1 d .
H14A H 0.2890(2) -0.01583(15) 0.41577(8) 0.051 Uiso 1 d R
H14B H 0.1462(2) -0.02592(15) 0.37656(8) 0.051 Uiso 1 d R
H14C H 0.1479(2) 0.03534(15) 0.42985(8) 0.051 Uiso 1 d R
C15 C 0.1033(2) 0.1571(2) 0.34685(9) 0.0405(5) Uani 1 d .
H15A H 0.0511(2) 0.1115(2) 0.32234(9) 0.061 Uiso 1 d R
H15B H 0.1270(2) 0.2154(2) 0.32765(9) 0.061 Uiso 1 d R
H15C H 0.0451(2) 0.1755(2) 0.37432(9) 0.061 Uiso 1 d R
C16 C 0.3332(2) 0.0825(2) 0.32959(8) 0.0378(5) Uani 1 d .
H16A H 0.4177(2) 0.0485(2) 0.34563(8) 0.057 Uiso 1 d R
H16B H 0.3607(2) 0.1421(2) 0.31248(8) 0.057 Uiso 1 d R
H16C H 0.2807(2) 0.0402(2) 0.30330(8) 0.057 Uiso 1 d R
B17 B 0.8426(2) 0.31888(14) 0.62741(7) 0.0157(4) Uani 1 d .
C18 C 0.6707(2) 0.31276(12) 0.63023(6) 0.0165(3) Uani 1 d .
C19 C 0.5820(2) 0.39286(13) 0.61539(7) 0.0223(4) Uani 1 d .
H19 H 0.6230(2) 0.45032(13) 0.60331(7) 0.027 Uiso 1 calc R
C20 C 0.4369(2) 0.39126(14) 0.61771(8) 0.0258(4) Uani 1 d .
H20 H 0.3815(2) 0.44714(14) 0.60787(8) 0.031 Uiso 1 calc R
C21 C 0.3735(2) 0.30765(14) 0.63447(7) 0.0258(4) Uani 1 d .
H21 H 0.2750(2) 0.30622(14) 0.63672(7) 0.031 Uiso 1 calc R
C22 C 0.4562(2) 0.22614(14) 0.64790(7) 0.0273(4) Uani 1 d .
H22 H 0.4140(2) 0.16841(14) 0.65906(7) 0.033 Uiso 1 calc R
C23 C 0.6013(2) 0.22887(13) 0.64502(7) 0.0228(4) Uani 1 d .
H23 H 0.6551(2) 0.17170(13) 0.65339(7) 0.027 Uiso 1 calc R
C24 C 0.8612(2) 0.30973(12) 0.56397(6) 0.0163(3) Uani 1 d .
C25 C 0.8660(2) 0.39208(12) 0.53112(7) 0.0182(3) Uani 1 d .
H25 H 0.8691(2) 0.45476(12) 0.54683(7) 0.022 Uiso 1 calc R
C26 C 0.8665(2) 0.38533(13) 0.47616(7) 0.0205(4) Uani 1 d .
H26 H 0.8701(2) 0.44272(13) 0.45570(7) 0.025 Uiso 1 calc R
C27 C 0.8616(2) 0.29449(13) 0.45172(7) 0.0206(4) Uani 1 d .
H27 H 0.8608(2) 0.28941(13) 0.41462(7) 0.025 Uiso 1 calc R
C28 C 0.8580(2) 0.21103(13) 0.48280(7) 0.0220(4) Uani 1 d .
H28 H 0.8561(2) 0.14861(13) 0.46682(7) 0.026 Uiso 1 calc R
C29 C 0.8571(2) 0.21915(13) 0.53745(7) 0.0202(4) Uani 1 d .
H29 H 0.8537(2) 0.16134(13) 0.55758(7) 0.024 Uiso 1 calc R
C30 C 0.9259(2) 0.23245(12) 0.66445(6) 0.0162(3) Uani 1 d .
C31 C 1.0402(2) 0.17776(12) 0.65022(7) 0.0177(3) Uani 1 d .
H31 H 1.0710(2) 0.18913(12) 0.61677(7) 0.021 Uiso 1 calc R
C32 C 1.1107(2) 0.10716(13) 0.68330(7) 0.0212(4) Uani 1 d .
H32 H 1.1873(2) 0.07227(13) 0.67190(7) 0.025 Uiso 1 calc R
C33 C 1.0692(2) 0.08803(13) 0.73263(7) 0.0236(4) Uani 1 d .
H33 H 1.1155(2) 0.03963(13) 0.75487(7) 0.028 Uiso 1 calc R
C34 C 0.9578(2) 0.14160(13) 0.74868(7) 0.0254(4) Uani 1 d .
H34 H 0.9281(2) 0.12996(13) 0.78228(7) 0.030 Uiso 1 calc R
C35 C 0.8898(2) 0.21217(13) 0.71559(7) 0.0211(4) Uani 1 d .
H35 H 0.8158(2) 0.24843(13) 0.72793(7) 0.025 Uiso 1 calc R
C36 C 0.9096(2) 0.42245(12) 0.65303(6) 0.0162(3) Uani 1 d .
C37 C 1.0393(2) 0.45879(12) 0.63993(7) 0.0181(4) Uani 1 d .
H37 H 1.0834(2) 0.42596(12) 0.61361(7) 0.022 Uiso 1 calc R
C38 C 1.1058(2) 0.54082(13) 0.66389(7) 0.0219(4) Uani 1 d .
H38 H 1.1932(2) 0.56218(13) 0.65379(7) 0.026 Uiso 1 calc R
C39 C 1.0441(2) 0.59122(13) 0.70253(7) 0.0248(4) Uani 1 d .
H39 H 1.0886(2) 0.64694(13) 0.71897(7) 0.030 Uiso 1 calc R
C40 C 0.9159(2) 0.55832(13) 0.71659(7) 0.0248(4) Uani 1 d .
H40 H 0.8722(2) 0.59177(13) 0.74283(7) 0.030 Uiso 1 calc R
C41 C 0.8511(2) 0.47594(12) 0.69209(7) 0.0209(4) Uani 1 d .
H41 H 0.7636(2) 0.45521(12) 0.70235(7) 0.025 Uiso 1 calc R
N42 N 0.2904(2) 0.86539(14) 0.64628(7) 0.0415(5) Uani 1 d .
C43 C 0.2857(2) 0.85373(13) 0.69015(7) 0.0240(4) Uani 1 d .
C44 C 0.2787(2) 0.83952(15) 0.74657(7) 0.0330(5) Uani 1 d .
H44A H 0.3400(2) 0.88688(15) 0.76670(7) 0.049 Uiso 1 d R
H44B H 0.3099(2) 0.77355(15) 0.75662(7) 0.049 Uiso 1 d R
H44C H 0.1814(2) 0.84861(15) 0.75414(7) 0.049 Uiso 1 d 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'
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 C6 108.28(13) . .
N2 C1 C7 107.14(13) . .
C6 C1 C7 110.38(14) . .
N3 N2 C9 120.07(13) . .
N3 N2 C1 113.35(13) . .
C9 N2 C1 119.07(13) . .
N2 N3 C4 112.75(13) . .
N2 N3 C13 122.93(13) . .
C4 N3 C13 121.54(13) . .
N3 C4 C8 109.87(13) . .
N3 C4 C5 106.52(13) . .
C8 C4 C5 109.80(14) . .
C4 C5 C6 108.37(13) . .
C1 C6 C5 108.40(14) . .
C1 C7 C8 108.65(14) . .
C7 C8 C4 108.41(14) . .
C10 C9 C11 121.87(15) . 3_656
C10 C9 N2 119.41(14) . .
C11 C9 N2 118.72(14) 3_656 .
C11 C10 C9 121.17(15) . .
C10 C11 C9 116.96(14) . 3_656
C10 C11 C12 120.93(14) . .
C9 C11 C12 121.98(14) 3_656 .
C14 C13 C16 110.2(2) . .
C14 C13 N3 112.41(14) . .
C16 C13 N3 107.46(14) . .
C14 C13 C15 109.2(2) . .
C16 C13 C15 109.5(2) . .
N3 C13 C15 108.02(14) . .
C18 B17 C24 105.17(13) . .
C18 B17 C30 110.44(13) . .
C24 B17 C30 113.77(13) . .
C18 B17 C36 111.34(13) . .
C24 B17 C36 111.66(13) . .
C30 B17 C36 104.61(13) . .
C23 C18 C19 115.09(14) . .
C23 C18 B17 123.84(14) . .
C19 C18 B17 121.02(14) . .
C20 C19 C18 122.9(2) . .
C21 C20 C19 119.9(2) . .
C20 C21 C22 119.1(2) . .
C21 C22 C23 120.3(2) . .
C22 C23 C18 122.7(2) . .
C25 C24 C29 114.92(15) . .
C25 C24 B17 122.35(14) . .
C29 C24 B17 122.35(14) . .
C26 C25 C24 122.9(2) . .
C27 C26 C25 120.1(2) . .
C26 C27 C28 118.8(2) . .
C27 C28 C29 120.3(2) . .
C28 C29 C24 122.9(2) . .
C31 C30 C35 114.43(15) . .
C31 C30 B17 124.61(14) . .
C35 C30 B17 120.86(14) . .
C32 C31 C30 123.0(2) . .
C33 C32 C31 120.5(2) . .
C32 C33 C34 118.5(2) . .
C35 C34 C33 120.3(2) . .
C34 C35 C30 123.3(2) . .
C41 C36 C37 114.61(15) . .
C41 C36 B17 124.04(14) . .
C37 C36 B17 121.12(14) . .
C38 C37 C36 123.2(2) . .
C39 C38 C37 120.2(2) . .
C40 C39 C38 118.7(2) . .
C39 C40 C41 120.2(2) . .
C40 C41 C36 123.2(2) . .
N42 C43 C44 179.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.502(2) .
C1 C6 1.536(2) .
C1 C7 1.539(2) .
N2 N3 1.365(2) .
N2 C9 1.439(2) .
N3 C4 1.483(2) .
N3 C13 1.537(2) .
C4 C8 1.546(2) .
C4 C5 1.548(2) .
C5 C6 1.554(3) .
C7 C8 1.545(3) .
C9 C10 1.400(2) .
C9 C11 1.413(2) 3_656
C10 C11 1.397(2) .
C11 C9 1.413(2) 3_656
C11 C12 1.515(2) .
C13 C14 1.516(3) .
C13 C16 1.535(3) .
C13 C15 1.540(2) .
B17 C18 1.655(2) .
B17 C24 1.657(2) .
B17 C30 1.663(2) .
B17 C36 1.664(2) .
C18 C23 1.406(2) .
C18 C19 1.415(2) .
C19 C20 1.396(2) .
C20 C21 1.391(3) .
C21 C22 1.392(3) .
C22 C23 1.398(2) .
C24 C25 1.414(2) .
C24 C29 1.417(2) .
C25 C26 1.409(2) .
C26 C27 1.395(2) .
C27 C28 1.399(2) .
C28 C29 1.403(2) .
C30 C31 1.410(2) .
C30 C35 1.419(2) .
C31 C32 1.406(2) .
C32 C33 1.392(2) .
C33 C34 1.396(2) .
C34 C35 1.396(2) .
C36 C41 1.409(2) .
C36 C37 1.414(2) .
C37 C38 1.400(2) .
C38 C39 1.394(2) .
C39 C40 1.394(2) .
C40 C41 1.403(2) .
N42 C43 1.139(2) .
C43 C44 1.465(3) .
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_4
C6 C1 N2 N3 -62.7(2) . .
C7 C1 N2 N3 56.4(2) . .
C6 C1 N2 C9 87.1(2) . .
C7 C1 N2 C9 -153.79(14) . .
C9 N2 N3 C4 -143.82(14) . .
C1 N2 N3 C4 5.7(2) . .
C9 N2 N3 C13 54.9(2) . .
C1 N2 N3 C13 -155.64(13) . .
N2 N3 C4 C8 -61.6(2) . .
C13 N3 C4 C8 100.0(2) . .
N2 N3 C4 C5 57.3(2) . .
C13 N3 C4 C5 -141.12(14) . .
N3 C4 C5 C6 -63.8(2) . .
C8 C4 C5 C6 55.1(2) . .
N2 C1 C6 C5 50.6(2) . .
C7 C1 C6 C5 -66.4(2) . .
C4 C5 C6 C1 9.2(2) . .
N2 C1 C7 C8 -62.6(2) . .
C6 C1 C7 C8 55.1(2) . .
C1 C7 C8 C4 9.8(2) . .
N3 C4 C8 C7 50.2(2) . .
C5 C4 C8 C7 -66.6(2) . .
N3 N2 C9 C10 41.7(2) . .
C1 N2 C9 C10 -106.1(2) . .
N3 N2 C9 C11 -139.0(2) . 3_656
C1 N2 C9 C11 73.2(2) . 3_656
C11 C9 C10 C11 -0.3(3) 3_656 .
N2 C9 C10 C11 178.97(14) . .
C9 C10 C11 C9 0.2(3) . 3_656
C9 C10 C11 C12 -175.7(2) . .
N2 N3 C13 C14 -1.3(2) . .
C4 N3 C13 C14 -161.00(15) . .
N2 N3 C13 C16 -122.7(2) . .
C4 N3 C13 C16 77.6(2) . .
N2 N3 C13 C15 119.2(2) . .
C4 N3 C13 C15 -40.5(2) . .
C24 B17 C18 C23 101.8(2) . .
C30 B17 C18 C23 -21.3(2) . .
C36 B17 C18 C23 -137.1(2) . .
C24 B17 C18 C19 -75.5(2) . .
C30 B17 C18 C19 161.37(15) . .
C36 B17 C18 C19 45.6(2) . .
C23 C18 C19 C20 3.2(3) . .
B17 C18 C19 C20 -179.3(2) . .
C18 C19 C20 C21 -1.0(3) . .
C19 C20 C21 C22 -1.0(3) . .
C20 C21 C22 C23 0.6(3) . .
C21 C22 C23 C18 1.8(3) . .
C19 C18 C23 C22 -3.6(3) . .
B17 C18 C23 C22 178.9(2) . .
C18 B17 C24 C25 92.1(2) . .
C30 B17 C24 C25 -146.94(14) . .
C36 B17 C24 C25 -28.8(2) . .
C18 B17 C24 C29 -80.5(2) . .
C30 B17 C24 C29 40.5(2) . .
C36 B17 C24 C29 158.60(14) . .
C29 C24 C25 C26 0.2(2) . .
B17 C24 C25 C26 -172.94(14) . .
C24 C25 C26 C27 0.2(2) . .
C25 C26 C27 C28 -0.7(2) . .
C26 C27 C28 C29 0.9(2) . .
C27 C28 C29 C24 -0.6(2) . .
C25 C24 C29 C28 0.1(2) . .
B17 C24 C29 C28 173.15(15) . .
C18 B17 C30 C31 139.9(2) . .
C24 B17 C30 C31 21.9(2) . .
C36 B17 C30 C31 -100.2(2) . .
C18 B17 C30 C35 -43.8(2) . .
C24 B17 C30 C35 -161.78(14) . .
C36 B17 C30 C35 76.1(2) . .
C35 C30 C31 C32 1.5(2) . .
B17 C30 C31 C32 178.06(15) . .
C30 C31 C32 C33 0.1(3) . .
C31 C32 C33 C34 -1.1(3) . .
C32 C33 C34 C35 0.4(3) . .
C33 C34 C35 C30 1.4(3) . .
C31 C30 C35 C34 -2.3(2) . .
B17 C30 C35 C34 -178.9(2) . .
C18 B17 C36 C41 27.0(2) . .
C24 B17 C36 C41 144.2(2) . .
C30 B17 C36 C41 -92.3(2) . .
C18 B17 C36 C37 -158.81(14) . .
C24 B17 C36 C37 -41.6(2) . .
C30 B17 C36 C37 81.9(2) . .
C41 C36 C37 C38 0.5(2) . .
B17 C36 C37 C38 -174.23(15) . .
C36 C37 C38 C39 -0.3(3) . .
C37 C38 C39 C40 0.0(3) . .
C38 C39 C40 C41 0.0(3) . .
C39 C40 C41 C36 0.2(3) . .
C37 C36 C41 C40 -0.4(2) . .
B17 C36 C41 C40 174.1(2) . .
