#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/13/4101354.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_4101354
loop_
_publ_author_name
'Jiang, Xuan'
'Bollinger, John C'
'Lee, Dongwhan'
_publ_section_title
;
 Two-dimensional electronic conjugation: cooperative folding and
 fluorescence switching.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11732
_journal_page_last               11733
_journal_paper_doi               10.1021/ja063413u
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C60 H63 N3 O9, 0.5(C H Cl3), 1.8(C5 H12)'
_chemical_formula_sum            'C69.5 H85.1 Cl1.5 N3 O9'
_chemical_formula_weight         1159.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.775(4)
_cell_length_b                   19.775(4)
_cell_length_c                   29.273(7)
_cell_measurement_reflns_used    899
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.48
_cell_volume                     9914(4)
_computing_cell_refinement       'SAINT 7.16B (Bruker, 2005)'
_computing_data_collection       'SMART 5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT 7.16B (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      128(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
'   0.30 degree frames measured for  20.17 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            34819
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  .993
_exptl_absorpt_correction_T_min  .837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'semi-empirical absorption correction via SADABS 2004/1 (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3723
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
   [σ²(Fo²)+35Fo²+(0.04Fo²)²]⁻¹
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                2492
_reflns_number_total             3915
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja063413usi20060809_033052.cif
_cod_data_source_block           05225
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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      'R -3'
_cod_original_formula_sum        'C69.5 H85.1 Cl1.50 N3 O9'
_cod_database_code               4101354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
O1A O 0.7312(2) 0.49157(17) 0.46117(12) 0.0380(11) Uani 0.664(7) 1 d PDU A 1
C2A C 0.7004(5) 0.4174(4) 0.4584(4) 0.0287(18) Uani 0.664(7) 1 d PDU . 1
C3A C 0.6173(4) 0.3677(5) 0.4577(4) 0.0276(18) Uani 0.664(7) 1 d PDU A 1
C4A C 0.5664(3) 0.3967(3) 0.45311(15) 0.0307(13) Uani 0.664(7) 1 d PDU A 1
H4A H 0.5119 0.3606 0.4517 0.037 Uiso 0.664(7) 1 calc PR A 1
N5A N 0.5904(3) 0.4722(3) 0.45064(16) 0.0301(12) Uani 0.664(7) 1 d PDU A 1
H5A H 0.650(3) 0.512(3) 0.4564(18) 0.062(16) Uiso 0.664(7) 1 d P A 1
C6A C 0.54046(19) 0.50478(18) 0.44382(10) 0.0359(7) Uani 0.664(7) 1 d PDU A 1
O1B O 0.5119(3) 0.2895(4) 0.4545(2) 0.029(2) Uani 0.336(7) 1 d PDU A 2
C2B C 0.5849(7) 0.3114(9) 0.4546(8) 0.027(3) Uani 0.336(7) 1 d PDU A 2
C3B C 0.6437(9) 0.3916(8) 0.4528(8) 0.024(3) Uani 0.336(7) 1 d PDU . 2
C4B C 0.6242(5) 0.4495(5) 0.4477(3) 0.023(2) Uani 0.336(7) 1 d PDU A 2
H4B H 0.6658 0.5019 0.4452 0.028 Uiso 0.336(7) 1 calc PR A 2
N5B N 0.5518(5) 0.4374(6) 0.4458(3) 0.026(2) Uani 0.336(7) 1 d PDU A 2
H5B H 0.512(5) 0.383(5) 0.444(3) 0.02(2) Uiso 0.336(7) 1 d P A 2
C6B C 0.54046(19) 0.50478(18) 0.44382(10) 0.0359(7) Uani 0.336(7) 1 d PDU A 2
C7 C 0.58050(17) 0.58339(18) 0.45759(10) 0.0334(7) Uani 1 1 d . . .
C8 C 0.65750(19) 0.6177(2) 0.47702(11) 0.0405(8) Uani 1 1 d . A .
C9 C 0.7214(2) 0.64405(19) 0.49243(11) 0.0402(8) Uani 1 1 d . . .
C10 C 0.79957(18) 0.67315(19) 0.51251(11) 0.0415(8) Uani 1 1 d . A .
O11 O 0.84015(13) 0.64227(13) 0.48636(8) 0.0386(6) Uani 1 1 d . . .
H11 H 0.811(2) 0.598(2) 0.4796(14) 0.071(14) Uiso 1 1 d . . .
C12 C 0.7918(2) 0.6461(2) 0.56185(12) 0.0549(10) Uani 1 1 d . . .
H12A H 0.7634 0.5889 0.5629 0.082 Uiso 1 1 calc R A .
H12B H 0.7631 0.6659 0.5794 0.082 Uiso 1 1 calc R . .
H12C H 0.8439 0.6661 0.5751 0.082 Uiso 1 1 calc R . .
C13 C 0.8486(2) 0.7614(2) 0.50850(15) 0.0637(11) Uani 1 1 d . . .
H13A H 0.8507 0.7767 0.4765 0.096 Uiso 1 1 calc R A .
H13B H 0.9016 0.7787 0.5195 0.096 Uiso 1 1 calc R . .
H13C H 0.8251 0.7856 0.5270 0.096 Uiso 1 1 calc R . .
C14 C 0.54494(17) 0.62874(18) 0.45236(10) 0.0322(7) Uani 1 1 d . A .
H14 H 0.5749(18) 0.6857(19) 0.4633(10) 0.039 Uiso 1 1 d . . .
C15 C 0.47107(16) 0.59812(16) 0.43342(10) 0.0310(7) Uani 1 1 d . . .
C16 C 0.43561(18) 0.64956(19) 0.42573(12) 0.0425(8) Uani 1 1 d . A .
H16A H 0.4570 0.6922 0.4481 0.064 Uiso 0.71(4) 1 calc PR . .
H16B H 0.3788 0.6185 0.4294 0.064 Uiso 0.71(4) 1 calc PR . .
H16C H 0.4480 0.6713 0.3948 0.064 Uiso 0.71(4) 1 calc PR . .
H16D H 0.3989 0.6291 0.4001 0.064 Uiso 0.29(4) 1 calc PR . .
H16E H 0.4771 0.7028 0.4188 0.064 Uiso 0.29(4) 1 calc PR . .
H16F H 0.4079 0.6500 0.4534 0.064 Uiso 0.29(4) 1 calc PR . .
C17 C 0.43207(17) 0.52049(17) 0.42026(10) 0.0336(7) Uani 1 1 d . A .
H17 H 0.3811 0.4987 0.4077 0.040 Uiso 1 1 calc R . .
C18 C 0.46592(19) 0.47310(17) 0.42497(10) 0.0360(7) Uani 1 1 d . . .
C19 C 0.4223(2) 0.39440(19) 0.40848(11) 0.0425(8) Uani 1 1 d . A .
C20 C 0.3823(2) 0.3300(2) 0.39382(11) 0.0435(8) Uani 1 1 d . . .
C21 C 0.3297(2) 0.2493(2) 0.37586(12) 0.0535(10) Uani 1 1 d . A .
O22 O 0.27430(15) 0.20415(14) 0.41034(10) 0.0574(7) Uani 1 1 d . . .
H22 H 0.304(3) 0.201(3) 0.4329(17) 0.098(17) Uiso 1 1 d . . .
C23 C 0.3778(3) 0.2116(2) 0.36205(14) 0.0665(11) Uani 1 1 d . . .
H23A H 0.4066 0.2092 0.3886 0.100 Uiso 1 1 calc R A .
H23B H 0.4147 0.2428 0.3380 0.100 Uiso 1 1 calc R . .
H23C H 0.3429 0.1587 0.3507 0.100 Uiso 1 1 calc R . .
C24 C 0.2831(3) 0.2540(3) 0.33566(15) 0.0855(16) Uani 1 1 d . . .
H24A H 0.2547 0.2804 0.3453 0.128 Uiso 1 1 calc R A .
H24B H 0.2458 0.2011 0.3252 0.128 Uiso 1 1 calc R . .
H24C H 0.3187 0.2834 0.3107 0.128 Uiso 1 1 calc R . .
Cl25 Cl 0.57076(12) 0.29852(18) 0.33700(8) 0.0835(7) Uani 0.50 1 d P . .
C26 C 0.6667 0.3333 0.3196(4) 0.056(4) Uani 0.50 3 d SP . .
H26 H 0.6667 0.3333 0.295(5) 0.067 Uiso 0.50 3 d SP . .
C51 C 0.6534(13) 0.4347(17) 0.6942(8) 0.193(9) Uani 0.603(9) 1 d PU B -1
C52 C 0.704(2) 0.442(2) 0.7108(9) 0.238(17) Uani 0.603(9) 1 d PU B -1
C53 C 0.6440(19) 0.357(3) 0.7749(9) 0.295(19) Uani 0.603(9) 1 d PU B -1
C55 C 0.642(8) 0.326(11) 0.708(2) 0.22(5) Uani 0.201(3) 1 d PU B -1
C56 C 0.607(3) 0.370(3) 0.7308(12) 0.121(12) Uani 0.201(3) 1 d PU B -1
C54 C 0.6685(17) 0.5568(19) 0.7173(17) 0.27(2) Uani 0.302(4) 1 d PU B -1
C57 C 0.754(2) 0.568(2) 0.6651(12) 0.086(10) Uani 0.151(2) 1 d PU B -1
C58 C 0.683(5) 0.415(5) 0.7334(19) 0.15(3) Uani 0.151(2) 1 d PU B -1
C59 C 0.703(4) 0.512(4) 0.692(2) 0.15(2) Uani 0.151(2) 1 d PU B -1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1A C2A C3A 120.9(7) . .
O1A C2A C3A 119.6(8) . 3_665
C3A C2A C3A 119.5(8) . 3_665
C4A C3A C2A 122.5(8) . .
C4A C3A C2A 116.9(7) . 2_655
C2A C3A C2A 120.5(8) . 2_655
N5A C4A C3A 123.0(5) . .
N5A C4A H4A 118.5 . .
C3A C4A H4A 118.5 . .
N5A C4A H5B 91(5) . .
C3A C4A H5B 144(5) . .
C4A N5A C6A 125.1(5) . .
C4A N5A H5A 119(3) . .
C6A N5A H5A 116(3) . .
C18 C6A C7 119.7(3) . .
C18 C6A N5A 131.5(3) . .
C7 C6A N5A 108.8(3) . .
O1B C2B C3B 122.0(13) . .
O1B C2B C3B 118.9(15) . 2_655
C3B C2B C3B 118.9(13) . 2_655
C4B C3B C2B 121.0(13) . .
C4B C3B C2B 118.1(14) . 3_665
C2B C3B C2B 120.9(13) . 3_665
N5B C4B C3B 125.1(10) . .
N5B C4B H5A 93(3) . .
C3B C4B H5A 138(3) . .
N5B C4B H4B 117.5 . .
C3B C4B H4B 117.5 . .
C4B N5B H5B 114(5) . .
C14 C7 C6A 119.5(3) . .
C14 C7 C8 119.6(3) . .
C6A C7 C8 120.9(3) . .
C9 C8 C7 177.7(4) . .
C8 C9 C10 177.3(4) . .
O11 C10 C9 108.6(2) . .
O11 C10 C13 105.9(3) . .
C9 C10 C13 111.1(3) . .
O11 C10 C12 109.5(3) . .
C9 C10 C12 109.8(3) . .
C13 C10 C12 111.8(3) . .
C10 O11 H11 111(3) . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C7 121.4(3) . .
C15 C14 H14 120.4(17) . .
C7 C14 H14 118.1(17) . .
C17 C15 C14 118.5(3) . .
C17 C15 C16 121.0(3) . .
C14 C15 C16 120.5(3) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C16 H16D 109.5 . .
C15 C16 H16E 109.5 . .
H16D C16 H16E 109.5 . .
C15 C16 H16F 109.5 . .
H16D C16 H16F 109.5 . .
H16E C16 H16F 109.5 . .
C15 C17 C18 121.7(3) . .
C15 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C6A C18 C17 119.2(3) . .
C6A C18 C19 123.2(3) . .
C17 C18 C19 117.5(3) . .
C20 C19 C18 175.7(4) . .
C19 C20 C21 178.0(4) . .
O22 C21 C20 109.0(3) . .
O22 C21 C24 106.5(4) . .
C20 C21 C24 109.0(3) . .
O22 C21 C23 110.6(3) . .
C20 C21 C23 110.0(3) . .
C24 C21 C23 111.6(3) . .
C21 O22 H22 103(3) . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
Cl25 C26 Cl25 111.8(3) 2_655 .
Cl25 C26 Cl25 111.8(3) 2_655 3_665
Cl25 C26 Cl25 111.8(3) . 3_665
Cl25 C26 H26 107.0(4) 2_655 .
Cl25 C26 H26 107.0(3) . .
Cl25 C26 H26 107.0(4) 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C2A 1.279(7) .
C2A C3A 1.432(8) .
C2A C3A 1.459(8) 3_665
C3A C4A 1.392(8) .
C3A C2A 1.459(8) 2_655
C4A N5A 1.324(6) .
C4A H4A 0.9500 .
C4A H5B 1.01(9) .
N5A C6A 1.436(5) .
N5A H5A 1.05(6) .
C6A C18 1.395(4) .
C6A C7 1.405(4) .
O1B C2B 1.284(11) .
C2B C3B 1.422(13) .
C2B C3B 1.463(15) 2_655
C3B C4B 1.387(13) .
C3B C2B 1.463(15) 3_665
C4B N5B 1.329(10) .
C4B H5A 1.11(6) .
C4B H4B 0.9500 .
N5B H5B 0.97(9) .
C7 C14 1.398(4) .
C7 C8 1.438(4) .
C8 C9 1.188(4) .
C9 C10 1.476(4) .
C10 O11 1.447(4) .
C10 C13 1.518(5) .
C10 C12 1.521(5) .
O11 H11 0.80(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.387(4) .
C14 H14 1.03(3) .
C15 C17 1.384(4) .
C15 C16 1.513(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C16 H16D 0.9800 .
C16 H16E 0.9800 .
C16 H16F 0.9800 .
C17 C18 1.405(4) .
C17 H17 0.9500 .
C18 C19 1.434(4) .
C19 C20 1.193(4) .
C20 C21 1.498(5) .
C21 O22 1.428(5) .
C21 C24 1.526(5) .
C21 C23 1.527(5) .
O22 H22 0.91(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
Cl25 C26 1.739(4) .
C26 Cl25 1.739(4) 2_655
C26 Cl25 1.739(4) 3_665
C26 H26 0.72(13) .
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
O1A C2A C3A C4A 9.9(16) . .
C3A C2A C3A C4A -172.6(5) 3_665 .
O1A C2A C3A C2A -174.8(6) . 2_655
C3A C2A C3A C2A 3(2) 3_665 2_655
C2A C3A C4A N5A -2.4(13) . .
C2A C3A C4A N5A -177.9(7) 2_655 .
C3A C4A N5A C6A 177.0(7) . .
C4A N5A C6A C18 -22.4(7) . .
C4A N5A C6A C7 161.0(4) . .
O1B C2B C3B C4B -5(3) . .
C3B C2B C3B C4B 170.5(11) 2_655 .
O1B C2B C3B C2B 177.8(11) . 3_665
C3B C2B C3B C2B -7(4) 2_655 3_665
C2B C3B C4B N5B 3(3) . .
C2B C3B C4B N5B -179.6(14) 3_665 .
C18 C6A C7 C14 0.2(4) . .
N5A C6A C7 C14 177.3(3) . .
C18 C6A C7 C8 -179.8(3) . .
N5A C6A C7 C8 -2.8(4) . .
C6A C7 C14 C15 -0.6(4) . .
C8 C7 C14 C15 179.4(3) . .
C7 C14 C15 C17 1.0(4) . .
C7 C14 C15 C16 -176.6(3) . .
C14 C15 C17 C18 -1.0(4) . .
C16 C15 C17 C18 176.6(3) . .
C7 C6A C18 C17 -0.2(4) . .
N5A C6A C18 C17 -176.5(4) . .
C7 C6A C18 C19 177.6(3) . .
N5A C6A C18 C19 1.3(5) . .
C15 C17 C18 C6A 0.7(4) . .
C15 C17 C18 C19 -177.3(3) . .
