#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:05:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180059 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050538.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_7050538
loop_
_publ_author_name
'Gisbert Grossmann'
'Marek J. Potrzebowski'
'Sebastian Olejniczak'
'Natasza E. Ziółkowska'
'Grzegorz D. Bujacz'
'Wlodzimierz Ciesielski'
'Wiktor Prezdo'
'Valerii Nazarov'
'Vladislav Golovko'
_publ_section_title
;
 Structural studies of N-(2'-substituted
 phenyl)-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboximides by
 X-ray diffraction and NMR spectroscopy---proofs for CH/π interactions
 in liquid and solid phases
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              1095
_journal_page_last               1101
_journal_paper_doi               10.1039/b300759f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C25 H19 N O2'
_chemical_formula_weight         365.41
_chemical_melting_point          520
_chemical_name_common
;N-(2'-Methylphenyl)-9,10-dihydro-9,10-ethanoanthracene-11,12-
dicarboximide
;
_chemical_name_systematic
N-(2'-Methylphenyl)-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboximide
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                117.25(2)
_cell_angle_beta                 117.25(2)
_cell_angle_gamma                117.25(2)
_cell_formula_units_Z            6
_cell_length_a                   18.949(2)
_cell_length_b                   18.949(2)
_cell_length_c                   18.949(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      22.00
_cell_volume                     2879(6)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0502
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12585
_diffrn_reflns_theta_max         75.08
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.9715
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(ψ scan; North, Phillips & Mathews, 1968; Frenz, 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_preparation       toluene
_exptl_crystal_size_max          1.04
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.212
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     412
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[σ²(Fo²)+(0.0549P)²+0.2737P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1172
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3482
_reflns_number_total             3956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300759f.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.2737P]' 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^)+(0.0549P)^2^+0.2737P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2879.2(5)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7050538
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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
_atom_site_disorder_group
O1 O 0.19701(11) 0.96781(11) -0.00099(10) 0.0667(3) Uani 1 d . .
O2 O -0.04843(11) 0.74291(11) -0.42554(10) 0.0782(3) Uani 1 d . .
N1 N 0.04592(10) 0.82527(11) -0.23195(11) 0.0529(3) Uani 1 d . .
C1 C 0.51956(13) 1.23446(13) 0.08864(14) 0.0533(3) Uani 1 d . .
C2 C 0.66345(15) 1.38527(15) 0.2244(2) 0.0656(4) Uani 1 d . .
C3 C 0.7303(2) 1.4621(2) 0.2268(2) 0.0805(5) Uani 1 d . .
C4 C 0.6561(2) 1.3919(2) 0.0983(3) 0.0843(5) Uani 1 d . .
C5 C 0.5109(2) 1.2402(2) -0.0391(2) 0.0746(4) Uani 1 d . .
C6 C 0.44424(15) 1.16265(15) -0.04245(15) 0.0575(3) Uani 1 d . .
C7 C 0.28725(14) 0.99959(14) -0.18009(14) 0.0570(3) Uani 1 d . .
C8 C 0.29320(14) 0.92917(14) -0.16688(14) 0.0573(3) Uani 1 d . .
C9 C 0.2309(2) 0.8038(2) -0.2704(2) 0.0779(4) Uani 1 d . .
C10 C 0.2435(2) 0.7515(2) -0.2421(2) 0.0892(5) Uani 1 d . .
C11 C 0.3153(2) 0.8209(2) -0.1141(2) 0.0801(5) Uani 1 d . .
C12 C 0.3783(2) 0.9464(2) -0.0096(2) 0.0629(3) Uani 1 d . .
C13 C 0.36798(13) 1.00070(13) -0.03604(13) 0.0517(3) Uani 1 d . .
C14 C 0.42777(12) 1.13400(12) 0.06408(12) 0.0494(3) Uani 1 d . .
C15 C 0.29024(12) 1.07418(12) -0.02760(12) 0.0472(3) Uani 1 d . .
C16 C 0.20867(13) 0.99714(13) -0.17087(13) 0.0512(3) Uani 1 d . .
C17 C 0.05327(13) 0.84087(14) -0.29413(13) 0.0556(3) Uani 1 d . .
C18 C 0.17814(13) 0.95599(13) -0.07778(13) 0.0496(3) Uani 1 d . .
H2 H 0.7146(20) 1.4334(20) 0.3169(21) 0.078(5) Uiso 1 d . .
H3 H 0.8363(25) 1.5723(25) 0.3245(25) 0.109(7) Uiso 1 d . .
H4 H 0.6984(23) 1.4434(23) 0.0956(22) 0.097(6) Uiso 1 d . .
H5 H 0.4517(22) 1.1855(22) -0.1359(23) 0.093(6) Uiso 1 d . .
H7 H 0.2340(17) 0.9484(17) -0.2732(18) 0.069(4) Uiso 1 d . .
H9 H 0.1738(22) 0.7531(22) -0.3650(23) 0.090(6) Uiso 1 d . .
H10 H 0.2017(25) 0.6618(26) -0.3135(26) 0.119(7) Uiso 1 d . .
H11 H 0.3233(21) 0.7803(21) -0.0970(21) 0.093(6) Uiso 1 d . .
H12 H 0.4256(19) 0.9931(19) 0.0810(20) 0.076(5) Uiso 1 d . .
H14 H 0.4835(16) 1.1847(16) 0.1594(17) 0.057(4) Uiso 1 d . .
H15 H 0.3177(16) 1.1502(17) 0.0290(16) 0.055(4) Uiso 1 d . .
H16 H 0.2044(15) 1.0424(16) -0.1772(15) 0.056(4) Uiso 1 d . .
C19 C -0.0794(9) 0.6990(8) -0.3038(9) 0.0407(14) Uani 0.454(5) d PD 1
C20 C -0.1361(9) 0.5768(9) -0.3907(10) 0.049(2) Uani 0.454(5) d PD 1
C21 C -0.2716(10) 0.4484(10) -0.4772(11) 0.066(2) Uani 0.454(5) d PD 1
H21 H -0.3190(10) 0.3598(10) -0.5454(11) 0.087 Uiso 0.454(5) calc PR 1
C22 C -0.3353(7) 0.4515(9) -0.4629(10) 0.066(2) Uani 0.454(5) d PD 1
H22 H -0.4222(7) 0.3667(9) -0.5171(10) 0.088 Uiso 0.454(5) calc PR 1
C23 C -0.2710(11) 0.5803(12) -0.3680(12) 0.081(2) Uani 0.454(5) d PD 1
H23 H -0.3152(11) 0.5815(12) -0.3596(12) 0.108 Uiso 0.454(5) calc PR 1
C24 C -0.1396(9) 0.7081(9) -0.2853(9) 0.058(2) Uani 0.454(5) d PD 1
H24 H -0.0939(9) 0.7960(9) -0.2202(9) 0.077 Uiso 0.454(5) calc PR 1
C25 C -0.0720(5) 0.5652(5) -0.4091(5) 0.0664(11) Uani 0.454(5) d PD 1
H251 H -0.1270(18) 0.4709(12) -0.4690(23) 0.088 Uiso 0.454(5) calc PR 1
H252 H 0.0297(9) 0.6432(17) -0.3136(5) 0.088 Uiso 0.454(5) calc PR 1
H253 H -0.0771(25) 0.5742(28) -0.4566(25) 0.088 Uiso 0.454(5) calc PR 1
C19' C -0.1052(13) 0.6770(11) -0.3368(13) 0.056(5) Uani 0.247(9) d PGD 2
C20' C -0.1706(13) 0.6694(11) -0.3191(14) 0.057(4) Uani 0.247(9) d PGD 2
C21' C -0.2842(13) 0.5435(16) -0.3870(17) 0.087(9) Uani 0.247(9) d PGD 2
H21' H -0.3279(19) 0.5384(23) -0.3751(24) 0.116 Uiso 0.247(9) calc PR 2
C22' C -0.3323(14) 0.4251(13) -0.4727(17) 0.113(12) Uani 0.247(9) d PGD 2
H22' H -0.4083(19) 0.3408(17) -0.5181(25) 0.150 Uiso 0.247(9) calc PR 2
C23' C -0.2670(19) 0.4327(13) -0.4904(16) 0.105(14) Uani 0.247(9) d PGD 2
H23' H -0.2992(26) 0.3535(17) -0.5477(23) 0.140 Uiso 0.247(9) calc PR 2
C24' C -0.1534(18) 0.5587(15) -0.4225(14) 0.054(5) Uani 0.247(9) d PGD 2
H24' H -0.1096(25) 0.5638(23) -0.4344(21) 0.072 Uiso 0.247(9) calc PR 2
C25' C -0.1016(7) 0.8039(9) -0.2009(10) 0.090(4) Uani 0.247(9) d PD 2
H25A H -0.1651(8) 0.7747(9) -0.2089(11) 0.120 Uiso 0.247(9) calc PR 2
H25B H -0.0886(10) 0.8501(10) -0.2131(11) 0.120 Uiso 0.247(9) calc PR 2
H25C H -0.0069(8) 0.8728(9) -0.1050(10) 0.120 Uiso 0.247(9) calc PR 2
C19" C -0.0691(8) 0.6846(9) -0.3211(10) 0.054(3) Uani 0.299(9) d PRD 3
C20" C -0.1697(7) 0.6396(9) -0.3454(10) 0.067(3) Uani 0.299(9) d PRD 3
C21" C -0.2914(9) 0.4994(9) -0.4385(12) 0.083(4) Uani 0.299(9) d PRD 3
H21" H -0.3557(8) 0.4730(9) -0.4508(12) 0.111 Uiso 0.299(9) calc PR 3
C22" C -0.3208(14) 0.3965(13) -0.5143(16) 0.092(5) Uani 0.299(9) d PD 3
H22" H -0.4041(14) 0.3014(13) -0.5772(16) 0.122 Uiso 0.299(9) calc PR 3
C23" C -0.2246(16) 0.4362(15) -0.4961(19) 0.088(3) Uani 0.299(9) d PD 3
H23" H -0.2438(16) 0.3672(15) -0.5475(19) 0.117 Uiso 0.299(9) calc PR 3
C24" C -0.1005(11) 0.5782(9) -0.4015(13) 0.060(2) Uani 0.299(9) d PD 3
H24" H -0.0373(11) 0.6039(9) -0.3907(13) 0.080 Uiso 0.299(9) calc PR 3
C25" C -0.1519(15) 0.7419(16) -0.2779(17) 0.105(4) Uani 0.299(9) d PD 3
H25D H -0.2407(30) 0.6877(22) -0.3224(52) 0.140 Uiso 0.299(9) calc PR 3
H25E H -0.1341(69) 0.7832(54) -0.2950(61) 0.140 Uiso 0.299(9) calc PR 3
H25F H -0.0696(45) 0.8203(41) -0.1732(21) 0.140 Uiso 0.299(9) calc PR 3
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
C19" N1 C17 118.6(4) . . ?
C19" N1 C18 126.3(4) . . ?
C17 N1 C18 112.92(10) . . ?
C17 N1 C19 129.1(4) . . ?
C18 N1 C19 117.8(4) . . ?
C17 N1 C19' 117.6(5) . . ?
C18 N1 C19' 129.2(5) . . ?
C2 C1 C6 120.1(2) . . ?
C2 C1 C14 126.48(14) . . ?
C6 C1 C14 113.4(2) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 123.1(11) . . ?
C1 C2 H2 117.9(11) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 118.0(13) . . ?
C2 C3 H3 121.0(13) . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 123.2(13) . . ?
C5 C4 H4 116.2(12) . . ?
C6 C5 C4 118.8(2) . . ?
C6 C5 H5 118.2(12) . . ?
C4 C5 H5 122.9(12) . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 C7 126.23(14) . . ?
C1 C6 C7 113.1(2) . . ?
C8 C7 C6 108.17(11) . . ?
C8 C7 C16 107.22(10) . . ?
C6 C7 C16 104.68(10) . . ?
C8 C7 H7 113.2(9) . . ?
C6 C7 H7 113.1(9) . . ?
C16 C7 H7 109.9(9) . . ?
C9 C8 C13 119.6(2) . . ?
C9 C8 C7 126.91(14) . . ?
C13 C8 C7 113.48(13) . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 123.9(11) . . ?
C8 C9 H9 116.7(11) . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 117.1(14) . . ?
C9 C10 H10 121.9(14) . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 118.5(11) . . ?
C12 C11 H11 121.1(11) . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.9(10) . . ?
C11 C12 H12 119.9(10) . . ?
C12 C13 C8 120.60(14) . . ?
C12 C13 C14 126.18(13) . . ?
C8 C13 C14 113.2(2) . . ?
C1 C14 C13 108.34(13) . . ?
C1 C14 C15 105.49(13) . . ?
C13 C14 C15 106.0(2) . . ?
C1 C14 H14 113.9(9) . . ?
C13 C14 H14 111.0(8) . . ?
C15 C14 H14 111.7(8) . . ?
C18 C15 C16 105.1(2) . . ?
C18 C15 C14 111.20(14) . . ?
C16 C15 C14 109.90(15) . . ?
C18 C15 H15 107.3(9) . . ?
C16 C15 H15 111.9(9) . . ?
C14 C15 H15 111.3(9) . . ?
C17 C16 C15 104.9(2) . . ?
C17 C16 C7 111.51(10) . . ?
C15 C16 C7 109.58(12) . . ?
C17 C16 H16 109.0(8) . . ?
C15 C16 H16 112.2(8) . . ?
C7 C16 H16 109.6(9) . . ?
O2 C17 N1 124.57(14) . . ?
O2 C17 C16 126.8(2) . . ?
N1 C17 C16 108.57(14) . . ?
O1 C18 N1 124.25(11) . . ?
O1 C18 C15 127.3(2) . . ?
N1 C18 C15 108.4(2) . . ?
C20 C19 C24 124.1(6) . . ?
C20 C19 N1 118.6(5) . . ?
C24 C19 N1 117.2(5) . . ?
C19 C20 C21 116.8(7) . . ?
C19 C20 C25 125.3(6) . . ?
C21 C20 C25 117.7(8) . . ?
C22 C21 C20 121.1(8) . . ?
C22 C21 H21 119.5(5) . . ?
C20 C21 H21 119.5(6) . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 H22 119.8(5) . . ?
C23 C22 H22 119.8(4) . . ?
C22 C23 C24 119.8(8) . . ?
C22 C23 H23 120.1(4) . . ?
C24 C23 H23 120.1(6) . . ?
C23 C24 C19 117.5(7) . . ?
C23 C24 H24 121.3(6) . . ?
C19 C24 H24 121.3(4) . . ?
C20 C25 H251 109.5(4) . . ?
C20 C25 H252 109.5(4) . . ?
H251 C25 H252 109.5 . . ?
C20 C25 H253 109.5(4) . . ?
H251 C25 H253 109.47(12) . . ?
H252 C25 H253 109.47(7) . . ?
C20' C19' C24' 120.0 . . ?
C20' C19' N1 121.6(8) . . ?
C24' C19' N1 116.1(8) . . ?
C21' C20' C19' 120.0 . . ?
C21' C20' C25' 115.9(9) . . ?
C19' C20' C25' 122.5(8) . . ?
C20' C21' C22' 120.0 . . ?
C20' C21' H21' 120.00(6) . . ?
C22' C21' H21' 120.00(11) . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22' 120.00(10) . . ?
C21' C22' H22' 120.0 . . ?
C24' C23' C22' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C22' C23' H23' 120.00(13) . . ?
C23' C24' C19' 120.0 . . ?
C23' C24' H24' 120.00(9) . . ?
C19' C24' H24' 120.00(10) . . ?
C20' C25' H25A 109.5(6) . . ?
C20' C25' H25B 109.5(7) . . ?
H25A C25' H25B 109.5 . . ?
C20' C25' H25C 109.5(7) . . ?
H25A C25' H25C 109.5 . . ?
H25B C25' H25C 109.5 . . ?
N1 C19" C20" 117.3(3) . . ?
N1 C19" C24" 124.6(5) . . ?
C20" C19" C24" 117.7(4) . . ?
C21" C20" C19" 121.28(15) . . ?
C21" C20" C25" 118.7(6) . . ?
C19" C20" C25" 119.8(6) . . ?
C20" C21" C22" 121.3(6) . . ?
C20" C21" H21" 119.36(8) . . ?
C22" C21" H21" 119.4(6) . . ?
C21" C22" C23" 119.2(10) . . ?
C21" C22" H22" 120.4(6) . . ?
C23" C22" H22" 120.4(8) . . ?
C24" C23" C22" 120.0(11) . . ?
C24" C23" H23" 120.0(6) . . ?
C22" C23" H23" 120.0(9) . . ?
C23" C24" C19" 120.4(9) . . ?
C23" C24" H24" 119.8(6) . . ?
C19" C24" H24" 119.8(4) . . ?
C20" C25" H25D 109.5(6) . . ?
C20" C25" H25E 109.5(6) . . ?
H25D C25" H25E 109.5 . . ?
C20" C25" H25F 109.5(6) . . ?
H25D C25" H25F 109.5(2) . . ?
H25E C25" H25F 109.47(13) . . ?
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
O1 C18 1.203(2) . ?
O2 C17 1.207(4) . ?
N1 C19" 1.376(7) . ?
N1 C17 1.388(2) . ?
N1 C18 1.391(5) . ?
N1 C19 1.438(8) . ?
N1 C19' 1.533(11) . ?
C1 C2 1.389(5) . ?
C1 C6 1.392(3) . ?
C1 C14 1.510(2) . ?
C2 C3 1.386(2) . ?
C2 H2 1.01(2) . ?
C3 C4 1.365(3) . ?
C3 H3 1.02(2) . ?
C4 C5 1.399(6) . ?
C4 H4 0.98(2) . ?
C5 C6 1.379(2) . ?
C5 H5 1.00(2) . ?
C6 C7 1.515(5) . ?
C7 C8 1.508(2) . ?
C7 C16 1.559(2) . ?
C7 H7 0.99(2) . ?
C8 C9 1.390(3) . ?
C8 C13 1.392(3) . ?
C9 C10 1.382(3) . ?
C9 H9 1.00(2) . ?
C10 C11 1.371(3) . ?
C10 H10 1.01(2) . ?
C11 C12 1.387(3) . ?
C11 H11 1.01(2) . ?
C12 C13 1.384(2) . ?
C12 H12 1.00(2) . ?
C13 C14 1.512(3) . ?
C14 C15 1.562(2) . ?
C14 H14 1.018(15) . ?
C15 C18 1.509(2) . ?
C15 C16 1.534(3) . ?
C15 H15 0.94(2) . ?
C16 C17 1.509(5) . ?
C16 H16 0.952(15) . ?
C19 C20 1.355(8) . ?
C19 C24 1.395(7) . ?
C20 C21 1.404(9) . ?
C20 C25 1.487(8) . ?
C21 C22 1.374(13) . ?
C21 H21 0.93 . ?
C22 C23 1.387(12) . ?
C22 H22 0.93 . ?
C23 C24 1.396(9) . ?
C23 H23 0.93 . ?
C24 H24 0.93 . ?
C25 H251 0.96 . ?
C25 H252 0.96 . ?
C25 H253 0.96 . ?
C19' C20' 1.39 . ?
C19' C24' 1.39 . ?
C20' C21' 1.39 . ?
C20' C25' 1.503(11) . ?
C21' C22' 1.39 . ?
C21' H21' 0.93 . ?
C22' C23' 1.39 . ?
C22' H22' 0.930(2) . ?
C23' C24' 1.39 . ?
C23' H23' 0.930(2) . ?
C24' H24' 0.93 . ?
C25' H25A 0.96 . ?
C25' H25B 0.96 . ?
C25' H25C 0.96 . ?
C19" C20" 1.3855(13) . ?
C19" C24" 1.414(10) . ?
C20" C21" 1.364(4) . ?
C20" C25" 1.498(11) . ?
C21" C22" 1.37(2) . ?
C21" H21" 0.9300(15) . ?
C22" C23" 1.39(2) . ?
C22" H22" 0.93 . ?
C23" C24" 1.383(14) . ?
C23" H23" 0.93 . ?
C24" H24" 0.93 . ?
C25" H25D 0.96 . ?
C25" H25E 0.96 . ?
C25" H25F 0.96 . ?
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
C6 C1 C2 C3 -0.3(2) . . . . ?
C14 C1 C2 C3 -178.12(13) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C4 C5 C6 C7 178.34(14) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
C14 C1 C6 C5 177.61(13) . . . . ?
C2 C1 C6 C7 -178.32(12) . . . . ?
C14 C1 C6 C7 -0.3(2) . . . . ?
C5 C6 C7 C8 128.98(15) . . . . ?
C1 C6 C7 C8 -53.31(14) . . . . ?
C5 C6 C7 C16 -116.94(15) . . . . ?
C1 C6 C7 C16 60.78(13) . . . . ?
C6 C7 C8 C9 -127.5(2) . . . . ?
C16 C7 C8 C9 120.1(2) . . . . ?
C6 C7 C8 C13 53.8(2) . . . . ?
C16 C7 C8 C13 -58.6(2) . . . . ?
C13 C8 C9 C10 0.5(2) . . . . ?
C7 C8 C9 C10 -178.15(15) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C11 C12 C13 C8 1.1(2) . . . . ?
C11 C12 C13 C14 178.97(12) . . . . ?
C9 C8 C13 C12 -1.3(2) . . . . ?
C7 C8 C13 C12 177.53(11) . . . . ?
C9 C8 C13 C14 -179.39(12) . . . . ?
C7 C8 C13 C14 -0.60(15) . . . . ?
C2 C1 C14 C13 -128.57(15) . . . . ?
C6 C1 C14 C13 53.5(2) . . . . ?
C2 C1 C14 C15 118.3(2) . . . . ?
C6 C1 C14 C15 -59.6(2) . . . . ?
C12 C13 C14 C1 128.9(2) . . . . ?
C8 C13 C14 C1 -53.1(2) . . . . ?
C12 C13 C14 C15 -118.26(14) . . . . ?
C8 C13 C14 C15 59.75(14) . . . . ?
C1 C14 C15 C18 172.47(9) . . . . ?
C13 C14 C15 C18 57.71(13) . . . . ?
C1 C14 C15 C16 56.5(2) . . . . ?
C13 C14 C15 C16 -58.27(14) . . . . ?
C18 C15 C16 C17 1.86(12) . . . . ?
C14 C15 C16 C17 121.61(12) . . . . ?
C18 C15 C16 C7 -117.96(12) . . . . ?
C14 C15 C16 C7 1.78(13) . . . . ?
C8 C7 C16 C17 -60.18(13) . . . . ?
C6 C7 C16 C17 -174.93(10) . . . . ?
C8 C7 C16 C15 55.5(2) . . . . ?
C6 C7 C16 C15 -59.2(2) . . . . ?
C19" N1 C17 O2 16.6(4) . . . . ?
C18 N1 C17 O2 -179.07(13) . . . . ?
C19 N1 C17 O2 -4.0(4) . . . . ?
C19' N1 C17 O2 -5.2(6) . . . . ?
C19" N1 C17 C16 -161.7(3) . . . . ?
C18 N1 C17 C16 2.55(14) . . . . ?
C19 N1 C17 C16 177.6(4) . . . . ?
C19' N1 C17 C16 176.4(6) . . . . ?
C15 C16 C17 O2 178.99(14) . . . . ?
C7 C16 C17 O2 -62.5(2) . . . . ?
C15 C16 C17 N1 -2.67(13) . . . . ?
C7 C16 C17 N1 115.86(11) . . . . ?
C19" N1 C18 O1 -16.8(4) . . . . ?
C17 N1 C18 O1 -179.67(12) . . . . ?
C19 N1 C18 O1 4.7(4) . . . . ?
C19' N1 C18 O1 7.3(7) . . . . ?
C19" N1 C18 C15 161.5(4) . . . . ?
C17 N1 C18 C15 -1.29(14) . . . . ?
C19 N1 C18 C15 -177.0(3) . . . . ?
C19' N1 C18 C15 -174.3(7) . . . . ?
C16 C15 C18 O1 177.84(12) . . . . ?
C14 C15 C18 O1 59.0(2) . . . . ?
C16 C15 C18 N1 -0.48(13) . . . . ?
C14 C15 C18 N1 -119.37(12) . . . . ?
C19" N1 C19 C20 4.2(13) . . . . ?
C17 N1 C19 C20 68.7(9) . . . . ?
C18 N1 C19 C20 -116.4(7) . . . . ?
C19' N1 C19 C20 73.9(35) . . . . ?
C19" N1 C19 C24 -172.5(22) . . . . ?
C17 N1 C19 C24 -108.0(6) . . . . ?
C18 N1 C19 C24 66.9(7) . . . . ?
C19' N1 C19 C24 -102.8(35) . . . . ?
C24 C19 C20 C21 6.3(12) . . . . ?
N1 C19 C20 C21 -170.2(8) . . . . ?
C24 C19 C20 C25 -178.0(8) . . . . ?
N1 C19 C20 C25 5.5(13) . . . . ?
C19 C20 C21 C22 -6.2(13) . . . . ?
C25 C20 C21 C22 177.8(8) . . . . ?
C20 C21 C22 C23 3.6(13) . . . . ?
C21 C22 C23 C24 -0.8(13) . . . . ?
C22 C23 C24 C19 0.7(11) . . . . ?
C20 C19 C24 C23 -3.6(11) . . . . ?
N1 C19 C24 C23 172.9(8) . . . . ?
C19" N1 C19' C20' 139.5(25) . . . . ?
C17 N1 C19' C20' -122.4(7) . . . . ?
C18 N1 C19' C20' 50.3(11) . . . . ?
C19 N1 C19' C20' 62.2(30) . . . . ?
C19" N1 C19' C24' -23.3(17) . . . . ?
C17 N1 C19' C24' 74.8(9) . . . . ?
C18 N1 C19' C24' -112.5(8) . . . . ?
C19 N1 C19' C24' -100.6(35) . . . . ?
C24' C19' C20' C21' 0.0 . . . . ?
N1 C19' C20' C21' -162.2(11) . . . . ?
C24' C19' C20' C25' 164.8(14) . . . . ?
N1 C19' C20' C25' 2.6(12) . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C25' C20' C21' C22' -165.8(13) . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C22' C23' C24' C19' 0.0 . . . . ?
C20' C19' C24' C23' 0.0 . . . . ?
N1 C19' C24' C23' 163.1(10) . . . . ?
C17 N1 C19" C20" -115.2(3) . . . . ?
C18 N1 C19" C20" 82.9(3) . . . . ?
C19 N1 C19" C20" 11.9(16) . . . . ?
C19' N1 C19" C20" -22.9(19) . . . . ?
C17 N1 C19" C24" 57.9(10) . . . . ?
C18 N1 C19" C24" -104.1(10) . . . . ?
C19 N1 C19" C24" -175.0(25) . . . . ?
C19' N1 C19" C24" 150.1(26) . . . . ?
N1 C19" C20" C21" 176.5(10) . . . . ?
C24" C19" C20" C21" 3.0(8) . . . . ?
N1 C19" C20" C25" 1.2(7) . . . . ?
C24" C19" C20" C25" -172.3(10) . . . . ?
C19" C20" C21" C22" -1.6(13) . . . . ?
C25" C20" C21" C22" 173.8(11) . . . . ?
C20" C21" C22" C23" -0.2(23) . . . . ?
C21" C22" C23" C24" 0.5(29) . . . . ?
C22" C23" C24" C19" 1.0(26) . . . . ?
N1 C19" C24" C23" -175.7(12) . . . . ?
C20" C19" C24" C23" -2.7(15) . . . . ?
