#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:54:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180362 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/31/7203184.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_7203184
loop_
_publ_author_name
'José Giner Planas'
'Carles Masalles'
'Reijo Sillanpää'
'Raikko Kivekäs'
'Francesc Teixidor'
'Clara Viñas'
_publ_section_title
;
 Synthesis and solid state structure for a series of
 poly(1-pyrrolylmethyl)benzene derivatives. Control of the interplaying
 π--π and C--Hπ interactions?
;
_journal_name_full               CrystEngComm
_journal_page_first              75
_journal_page_last               83
_journal_paper_doi               10.1039/b515930j
_journal_year                    2006
_chemical_formula_moiety         'C36 H36 N6'
_chemical_formula_sum            'C36 H36 N6'
_chemical_formula_weight         552.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 101.491(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.463(2)
_cell_length_b                   17.810(2)
_cell_length_c                   9.2040(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      11.2
_cell_volume                     2965.9(6)
_computing_cell_refinement       'CAD4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       ω--θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6264
_diffrn_reflns_theta_full        65.03
_diffrn_reflns_theta_max         65.03
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0949P)²+0.8839P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                4192
_reflns_number_total             5048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515930j.txt
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7203184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N8A N 0.81161(8) 0.48421(9) 0.25058(16) 0.0319(4) Uani 1 d . . .
N14A N 0.86316(7) 0.44389(9) 0.73179(16) 0.0305(3) Uani 1 d . . .
N20A N 0.97112(8) 0.62528(9) 0.81664(17) 0.0343(4) Uani 1 d . . .
C1A C 0.93487(9) 0.46978(10) 0.4163(2) 0.0308(4) Uani 1 d . . .
C2A C 0.93534(9) 0.49875(10) 0.5580(2) 0.0302(4) Uani 1 d . . .
C3A C 1.00101(9) 0.52748(10) 0.64337(19) 0.0301(4) Uani 1 d . . .
C7A C 0.86568(9) 0.43171(11) 0.3310(2) 0.0331(4) Uani 1 d . . .
H7A H 0.8800 0.3957 0.2596 0.040 Uiso 1 calc R . .
H7B H 0.8424 0.4028 0.4014 0.040 Uiso 1 calc R . .
C9A C 0.74015(10) 0.46492(12) 0.1875(2) 0.0375(4) Uani 1 d . . .
H9A H 0.7177 0.4175 0.1957 0.045 Uiso 1 calc R . .
C10A C 0.70712(12) 0.52551(13) 0.1112(2) 0.0469(5) Uani 1 d . . .
H10A H 0.6576 0.5281 0.0573 0.056 Uiso 1 calc R . .
C11A C 0.75954(13) 0.58310(13) 0.1268(2) 0.0507(6) Uani 1 d . . .
H11A H 0.7520 0.6320 0.0856 0.061 Uiso 1 calc R . .
C12A C 0.82330(12) 0.55651(11) 0.2119(2) 0.0420(5) Uani 1 d . . .
H12A H 0.8682 0.5837 0.2396 0.050 Uiso 1 calc R . .
C13A C 0.86491(9) 0.50113(11) 0.6185(2) 0.0332(4) Uani 1 d . . .
H13A H 0.8600 0.5513 0.6617 0.040 Uiso 1 calc R . .
H13B H 0.8221 0.4937 0.5359 0.040 Uiso 1 calc R . .
C15A C 0.89865(10) 0.37626(11) 0.7450(2) 0.0356(4) Uani 1 d . . .
H15A H 0.9305 0.3585 0.6832 0.043 Uiso 1 calc R . .
C16A C 0.88075(11) 0.33850(12) 0.8614(2) 0.0412(5) Uani 1 d . . .
H16A H 0.8980 0.2902 0.8959 0.049 Uiso 1 calc R . .
C17A C 0.83190(11) 0.38450(12) 0.9212(2) 0.0407(5) Uani 1 d . . .
H17A H 0.8098 0.3727 1.0032 0.049 Uiso 1 calc R . .
C18A C 0.82216(10) 0.44887(12) 0.8401(2) 0.0355(4) Uani 1 d . . .
H18A H 0.7921 0.4902 0.8559 0.043 Uiso 1 calc R . .
C19A C 1.00268(10) 0.55153(11) 0.8025(2) 0.0343(4) Uani 1 d . . .
H19A H 0.9753 0.5140 0.8499 0.041 Uiso 1 calc R . .
H19B H 1.0546 0.5514 0.8571 0.041 Uiso 1 calc R . .
C21A C 0.93037(12) 0.64390(14) 0.9192(2) 0.0474(5) Uani 1 d . . .
H21A H 0.9138 0.6101 0.9855 0.057 Uiso 1 calc R . .
C22A C 0.91734(12) 0.71903(15) 0.9109(3) 0.0548(6) Uani 1 d . . .
H22A H 0.8902 0.7470 0.9700 0.066 Uiso 1 calc R . .
C23A C 0.95119(12) 0.74758(13) 0.7995(3) 0.0528(6) Uani 1 d . . .
H23A H 0.9512 0.7985 0.7686 0.063 Uiso 1 calc R . .
C24A C 0.98412(11) 0.68875(12) 0.7433(3) 0.0452(5) Uani 1 d . . .
H24A H 1.0115 0.6916 0.6663 0.054 Uiso 1 calc R . .
N8B N 0.31598(8) 1.09757(8) -0.05173(17) 0.0300(3) Uani 1 d . . .
N14B N 0.46813(9) 1.13617(9) 0.29566(19) 0.0392(4) Uani 1 d . . .
N20B N 0.64794(8) 1.14454(8) 0.00982(18) 0.0337(4) Uani 1 d . . .
C1B C 0.42880(9) 1.01872(9) 0.01755(19) 0.0274(4) Uani 1 d . . .
C2B C 0.48811(9) 1.06724(9) 0.07170(19) 0.0275(4) Uani 1 d . . .
C3B C 0.55949(9) 1.04756(10) 0.05582(19) 0.0282(4) Uani 1 d . . .
C7B C 0.35271(9) 1.03792(10) 0.0455(2) 0.0323(4) Uani 1 d . . .
H7C H 0.3215 0.9923 0.0307 0.039 Uiso 1 calc R . .
H7D H 0.3574 1.0539 0.1500 0.039 Uiso 1 calc R . .
C9B C 0.32002(11) 1.11010(11) -0.1956(2) 0.0386(4) Uani 1 d . . .
H9B H 0.3497 1.0831 -0.2509 0.046 Uiso 1 calc R . .
C10B C 0.27388(12) 1.16835(12) -0.2464(2) 0.0476(5) Uani 1 d . . .
H10B H 0.2658 1.1893 -0.3432 0.057 Uiso 1 calc R . .
C11B C 0.24058(11) 1.19161(12) -0.1301(2) 0.0445(5) Uani 1 d . . .
H11B H 0.2058 1.2312 -0.1336 0.053 Uiso 1 calc R . .
C12B C 0.26710(10) 1.14724(11) -0.0109(2) 0.0369(4) Uani 1 d . . .
H12B H 0.2540 1.1502 0.0837 0.044 Uiso 1 calc R . .
C13B C 0.47320(10) 1.14176(10) 0.1402(2) 0.0333(4) Uani 1 d . . .
H13C H 0.5133 1.1773 0.1311 0.040 Uiso 1 calc R . .
H13D H 0.4263 1.1627 0.0836 0.040 Uiso 1 calc R . .
C15B C 0.42641(14) 1.18148(12) 0.3652(3) 0.0536(6) Uani 1 d . . .
H15B H 0.3928 1.2189 0.3193 0.064 Uiso 1 calc R . .
C16B C 0.44128(19) 1.16388(16) 0.5123(3) 0.0725(9) Uani 1 d . . .
H16B H 0.4202 1.1870 0.5871 0.087 Uiso 1 calc R . .
C17B C 0.49251(19) 1.10631(19) 0.5331(3) 0.0765(8) Uani 1 d . . .
H17B H 0.5126 1.0822 0.6244 0.092 Uiso 1 calc R . .
C18B C 0.50879(15) 1.09058(16) 0.3995(3) 0.0623(7) Uani 1 d . . .
H18B H 0.5430 1.0537 0.3811 0.075 Uiso 1 calc R . .
C19B C 0.62463(9) 1.09721(10) 0.1218(2) 0.0344(4) Uani 1 d . . .
H19C H 0.6108 1.1295 0.1994 0.041 Uiso 1 calc R . .
H19D H 0.6666 1.0652 0.1692 0.041 Uiso 1 calc R . .
C21B C 0.71742(10) 1.17367(11) 0.0209(3) 0.0433(5) Uani 1 d . . .
H21B H 0.7579 1.1666 0.1014 0.052 Uiso 1 calc R . .
C22B C 0.71846(12) 1.21454(12) -0.1036(3) 0.0533(6) Uani 1 d . . .
H22B H 0.7597 1.2411 -0.1252 0.064 Uiso 1 calc R . .
C23B C 0.64759(13) 1.21052(12) -0.1946(3) 0.0522(6) Uani 1 d . . .
H23B H 0.6321 1.2335 -0.2888 0.063 Uiso 1 calc R . .
C24B C 0.60550(11) 1.16734(11) -0.1216(3) 0.0442(5) Uani 1 d . . .
H24B H 0.5549 1.1551 -0.1564 0.053 Uiso 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 0.0181 0.0091 '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 0.0311 0.0180 '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
C12A N8A C9A 108.30(16) . . ?
C12A N8A C7A 127.58(16) . . ?
C9A N8A C7A 123.83(16) . . ?
C15A N14A C18A 108.52(16) . . ?
C15A N14A C13A 126.85(15) . . ?
C18A N14A C13A 124.59(16) . . ?
C21A N20A C24A 108.53(18) . . ?
C21A N20A C19A 124.72(17) . . ?
C24A N20A C19A 126.33(16) . . ?
C2A C1A C3A 120.18(16) . 3_766 ?
C2A C1A C7A 119.60(16) . . ?
C3A C1A C7A 120.14(16) 3_766 . ?
C1A C2A C3A 120.00(16) . . ?
C1A C2A C13A 120.41(16) . . ?
C3A C2A C13A 119.57(16) . . ?
C1A C3A C2A 119.76(17) 3_766 . ?
C1A C3A C19A 120.72(15) 3_766 . ?
C2A C3A C19A 119.45(16) . . ?
N8A C7A C1A 113.36(15) . . ?
N8A C7A H7A 108.9 . . ?
C1A C7A H7A 108.9 . . ?
N8A C7A H7B 108.9 . . ?
C1A C7A H7B 108.9 . . ?
H7A C7A H7B 107.7 . . ?
C10A C9A N8A 108.24(19) . . ?
C10A C9A H9A 125.9 . . ?
N8A C9A H9A 125.9 . . ?
C9A C10A C11A 107.35(18) . . ?
C9A C10A H10A 126.3 . . ?
C11A C10A H10A 126.3 . . ?
C12A C11A C10A 107.78(19) . . ?
C12A C11A H11A 126.1 . . ?
C10A C11A H11A 126.1 . . ?
C11A C12A N8A 108.33(19) . . ?
C11A C12A H12A 125.8 . . ?
N8A C12A H12A 125.8 . . ?
N14A C13A C2A 112.66(14) . . ?
N14A C13A H13A 109.1 . . ?
C2A C13A H13A 109.1 . . ?
N14A C13A H13B 109.1 . . ?
C2A C13A H13B 109.1 . . ?
H13A C13A H13B 107.8 . . ?
C16A C15A N14A 108.57(17) . . ?
C16A C15A H15A 125.7 . . ?
N14A C15A H15A 125.7 . . ?
C15A C16A C17A 107.15(18) . . ?
C15A C16A H16A 126.4 . . ?
C17A C16A H16A 126.4 . . ?
C18A C17A C16A 107.52(17) . . ?
C18A C17A H17A 126.2 . . ?
C16A C17A H17A 126.2 . . ?
C17A C18A N14A 108.24(18) . . ?
C17A C18A H18A 125.9 . . ?
N14A C18A H18A 125.9 . . ?
N20A C19A C3A 114.17(15) . . ?
N20A C19A H19A 108.7 . . ?
C3A C19A H19A 108.7 . . ?
N20A C19A H19B 108.7 . . ?
C3A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
C22A C21A N20A 108.5(2) . . ?
C22A C21A H21A 125.8 . . ?
N20A C21A H21A 125.8 . . ?
C21A C22A C23A 107.4(2) . . ?
C21A C22A H22A 126.3 . . ?
C23A C22A H22A 126.3 . . ?
C24A C23A C22A 107.3(2) . . ?
C24A C23A H23A 126.4 . . ?
C22A C23A H23A 126.4 . . ?
N20A C24A C23A 108.32(19) . . ?
N20A C24A H24A 125.8 . . ?
C23A C24A H24A 125.8 . . ?
C9B N8B C12B 109.18(16) . . ?
C9B N8B C7B 127.25(15) . . ?
C12B N8B C7B 123.44(16) . . ?
C18B N14B C15B 108.0(2) . . ?
C18B N14B C13B 126.64(18) . . ?
C15B N14B C13B 125.10(18) . . ?
C24B N20B C21B 108.49(17) . . ?
C24B N20B C19B 126.78(15) . . ?
C21B N20B C19B 124.74(17) . . ?
C3B C1B C2B 120.38(15) 3_675 . ?
C3B C1B C7B 120.65(15) 3_675 . ?
C2B C1B C7B 118.92(16) . . ?
C3B C2B C1B 119.49(16) . . ?
C3B C2B C13B 120.99(15) . . ?
C1B C2B C13B 119.46(15) . . ?
C1B C3B C2B 120.10(16) 3_675 . ?
C1B C3B C19B 119.89(15) 3_675 . ?
C2B C3B C19B 119.99(16) . . ?
N8B C7B C1B 113.05(14) . . ?
N8B C7B H7C 109.0 . . ?
C1B C7B H7C 109.0 . . ?
N8B C7B H7D 109.0 . . ?
C1B C7B H7D 109.0 . . ?
H7C C7B H7D 107.8 . . ?
N8B C9B C10B 107.90(18) . . ?
N8B C9B H9B 126.1 . . ?
C10B C9B H9B 126.1 . . ?
C9B C10B C11B 107.56(19) . . ?
C9B C10B H10B 126.2 . . ?
C11B C10B H10B 126.2 . . ?
C12B C11B C10B 107.61(18) . . ?
C12B C11B H11B 126.2 . . ?
C10B C11B H11B 126.2 . . ?
C11B C12B N8B 107.74(18) . . ?
C11B C12B H12B 126.1 . . ?
N8B C12B H12B 126.1 . . ?
N14B C13B C2B 113.63(15) . . ?
N14B C13B H13C 108.8 . . ?
C2B C13B H13C 108.8 . . ?
N14B C13B H13D 108.8 . . ?
C2B C13B H13D 108.8 . . ?
H13C C13B H13D 107.7 . . ?
N14B C15B C16B 108.1(2) . . ?
N14B C15B H15B 126.0 . . ?
C16B C15B H15B 126.0 . . ?
C15B C16B C17B 107.8(2) . . ?
C15B C16B H16B 126.1 . . ?
C17B C16B H16B 126.1 . . ?
C18B C17B C16B 107.3(3) . . ?
C18B C17B H17B 126.3 . . ?
C16B C17B H17B 126.3 . . ?
C17B C18B N14B 108.9(3) . . ?
C17B C18B H18B 125.6 . . ?
N14B C18B H18B 125.6 . . ?
N20B C19B C3B 112.04(15) . . ?
N20B C19B H19C 109.2 . . ?
C3B C19B H19C 109.2 . . ?
N20B C19B H19D 109.2 . . ?
C3B C19B H19D 109.2 . . ?
H19C C19B H19D 107.9 . . ?
C22B C21B N20B 108.1(2) . . ?
C22B C21B H21B 126.0 . . ?
N20B C21B H21B 126.0 . . ?
C21B C22B C23B 107.84(18) . . ?
C21B C22B H22B 126.1 . . ?
C23B C22B H22B 126.1 . . ?
C24B C23B C22B 106.8(2) . . ?
C24B C23B H23B 126.6 . . ?
C22B C23B H23B 126.6 . . ?
C23B C24B N20B 108.77(18) . . ?
C23B C24B H24B 125.6 . . ?
N20B C24B H24B 125.6 . . ?
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
N8A C12A 1.365(3) . ?
N8A C9A 1.375(2) . ?
N8A C7A 1.458(2) . ?
N14A C15A 1.365(2) . ?
N14A C18A 1.370(2) . ?
N14A C13A 1.463(2) . ?
N20A C21A 1.360(3) . ?
N20A C24A 1.362(3) . ?
N20A C19A 1.453(2) . ?
C1A C2A 1.401(3) . ?
C1A C3A 1.402(2) 3_766 ?
C1A C7A 1.519(2) . ?
C2A C3A 1.403(2) . ?
C2A C13A 1.514(2) . ?
C3A C1A 1.402(2) 3_766 ?
C3A C19A 1.520(3) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C9A C10A 1.363(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.398(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.362(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C15A C16A 1.361(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.409(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.360(3) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C21A C22A 1.359(4) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.399(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.363(3) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
N8B C9B 1.359(2) . ?
N8B C12B 1.369(2) . ?
N8B C7B 1.466(2) . ?
N14B C18B 1.360(3) . ?
N14B C15B 1.360(3) . ?
N14B C13B 1.456(2) . ?
N20B C24B 1.366(3) . ?
N20B C21B 1.369(2) . ?
N20B C19B 1.461(2) . ?
C1B C3B 1.398(2) 3_675 ?
C1B C2B 1.406(2) . ?
C1B C7B 1.517(2) . ?
C2B C3B 1.399(2) . ?
C2B C13B 1.518(2) . ?
C3B C1B 1.398(2) 3_675 ?
C3B C19B 1.519(2) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C9B C10B 1.365(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.400(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.361(3) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C15B C16B 1.364(4) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.382(5) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.353(4) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C21B C22B 1.361(3) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.408(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.362(3) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
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
C3A C1A C2A C3A -2.9(3) 3_766 . . . ?
C7A C1A C2A C3A 173.86(16) . . . . ?
C3A C1A C2A C13A 175.52(16) 3_766 . . . ?
C7A C1A C2A C13A -7.7(3) . . . . ?
C1A C2A C3A C1A 2.9(3) . . . 3_766 ?
C13A C2A C3A C1A -175.54(16) . . . 3_766 ?
C1A C2A C3A C19A -173.92(16) . . . . ?
C13A C2A C3A C19A 7.6(3) . . . . ?
C12A N8A C7A C1A 18.8(3) . . . . ?
C9A N8A C7A C1A -168.11(17) . . . . ?
C2A C1A C7A N8A 84.1(2) . . . . ?
C3A C1A C7A N8A -99.1(2) 3_766 . . . ?
C12A N8A C9A C10A -0.8(2) . . . . ?
C7A N8A C9A C10A -174.97(17) . . . . ?
N8A C9A C10A C11A 0.4(2) . . . . ?
C9A C10A C11A C12A 0.1(3) . . . . ?
C10A C11A C12A N8A -0.6(3) . . . . ?
C9A N8A C12A C11A 0.8(2) . . . . ?
C7A N8A C12A C11A 174.76(18) . . . . ?
C15A N14A C13A C2A -27.4(2) . . . . ?
C18A N14A C13A C2A 155.41(16) . . . . ?
C1A C2A C13A N14A 105.66(19) . . . . ?
C3A C2A C13A N14A -75.9(2) . . . . ?
C18A N14A C15A C16A -0.3(2) . . . . ?
C13A N14A C15A C16A -177.85(17) . . . . ?
N14A C15A C16A C17A 0.5(2) . . . . ?
C15A C16A C17A C18A -0.5(2) . . . . ?
C16A C17A C18A N14A 0.3(2) . . . . ?
C15A N14A C18A C17A 0.0(2) . . . . ?
C13A N14A C18A C17A 177.61(16) . . . . ?
C21A N20A C19A C3A 142.65(18) . . . . ?
C24A N20A C19A C3A -45.6(2) . . . . ?
C1A C3A C19A N20A 103.23(19) 3_766 . . . ?
C2A C3A C19A N20A -79.9(2) . . . . ?
C24A N20A C21A C22A 0.1(2) . . . . ?
C19A N20A C21A C22A 173.11(17) . . . . ?
N20A C21A C22A C23A 0.0(2) . . . . ?
C21A C22A C23A C24A -0.2(3) . . . . ?
C21A N20A C24A C23A -0.2(2) . . . . ?
C19A N20A C24A C23A -173.08(17) . . . . ?
C22A C23A C24A N20A 0.3(2) . . . . ?
C3B C1B C2B C3B -2.0(3) 3_675 . . . ?
C7B C1B C2B C3B 175.55(16) . . . . ?
C3B C1B C2B C13B 175.22(16) 3_675 . . . ?
C7B C1B C2B C13B -7.2(2) . . . . ?
C1B C2B C3B C1B 2.0(3) . . . 3_675 ?
C13B C2B C3B C1B -175.18(16) . . . 3_675 ?
C1B C2B C3B C19B -176.42(16) . . . . ?
C13B C2B C3B C19B 6.4(3) . . . . ?
C9B N8B C7B C1B 35.3(3) . . . . ?
C12B N8B C7B C1B -149.29(16) . . . . ?
C3B C1B C7B N8B -105.75(19) 3_675 . . . ?
C2B C1B C7B N8B 76.7(2) . . . . ?
C12B N8B C9B C10B 0.4(2) . . . . ?
C7B N8B C9B C10B 176.30(17) . . . . ?
N8B C9B C10B C11B -0.3(2) . . . . ?
C9B C10B C11B C12B 0.1(3) . . . . ?
C10B C11B C12B N8B 0.2(2) . . . . ?
C9B N8B C12B C11B -0.4(2) . . . . ?
C7B N8B C12B C11B -176.45(16) . . . . ?
C18B N14B C13B C2B 36.7(3) . . . . ?
C15B N14B C13B C2B -150.15(18) . . . . ?
C3B C2B C13B N14B -99.2(2) . . . . ?
C1B C2B C13B N14B 83.6(2) . . . . ?
C18B N14B C15B C16B 0.0(3) . . . . ?
C13B N14B C15B C16B -174.27(19) . . . . ?
N14B C15B C16B C17B -0.5(3) . . . . ?
C15B C16B C17B C18B 0.9(3) . . . . ?
C16B C17B C18B N14B -0.9(3) . . . . ?
C15B N14B C18B C17B 0.6(3) . . . . ?
C13B N14B C18B C17B 174.7(2) . . . . ?
C24B N20B C19B C3B 24.7(3) . . . . ?
C21B N20B C19B C3B -155.40(17) . . . . ?
C1B C3B C19B N20B 80.2(2) 3_675 . . . ?
C2B C3B C19B N20B -101.31(19) . . . . ?
C24B N20B C21B C22B -0.1(2) . . . . ?
C19B N20B C21B C22B 179.97(17) . . . . ?
N20B C21B C22B C23B -0.1(2) . . . . ?
C21B C22B C23B C24B 0.3(3) . . . . ?
C22B C23B C24B N20B -0.3(3) . . . . ?
C21B N20B C24B C23B 0.3(2) . . . . ?
C19B N20B C24B C23B -179.79(18) . . . . ?
