#------------------------------------------------------------------------------
#$Date: 2016-06-18 11:59:23 +0300 (Sat, 18 Jun 2016) $
#$Revision: 183720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/54/7055452.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_7055452
loop_
_publ_author_name
'Khan, Arshad'
'Wang, Mingliang'
'Usman, Rabia'
'Lu, Jiao'
'Sun, Hao'
'Du, Man'
'Zhang, Ruimin'
'Xu, Chunxiang'
_publ_section_title
;
 Organic charge-transfer complexes for the selective accommodation of
 aromatic isomers using anthracene derivatives and TCNQ
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5277
_journal_paper_doi               10.1039/C5NJ03442F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C29 H23 N2 O, 0.5(C12 H4 N4), C7 H7 Cl'
_chemical_formula_sum            'C42 H32 Cl N4 O'
_chemical_formula_weight         644.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-30 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                100.87(3)
_cell_angle_beta                 99.00(3)
_cell_angle_gamma                98.93(3)
_cell_formula_units_Z            2
_cell_length_a                   9.899(2)
_cell_length_b                   10.339(2)
_cell_length_c                   16.807(3)
_cell_measurement_reflns_used    6382
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.373
_cell_measurement_theta_min      1.257
_cell_volume                     1637.9(6)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1763
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         1.257
_exptl_absorpt_coefficient_mu    0.158
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.142(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6004
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.1445
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3293
_refine_ls_wR_factor_ref         0.3695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3564
_reflns_number_total             6003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj03442f2.cif
_cod_data_source_block           X
_cod_depositor_comments
'Adding full bibliography for 7055452--7055454.cif.'
_cod_database_code               7055452
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.977
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.3183(4) 0.0846(5) 0.8447(3) 0.0342(11) Uani 1 1 d . . .
H1 H 0.2422 0.0209 0.8550 0.041 Uiso 1 1 calc DR U .
C2 C 0.4017(5) 0.1662(5) 0.9290(3) 0.0415(12) Uani 1 1 d . . .
H2A H 0.4153 0.2617 0.9308 0.050 Uiso 1 1 calc R U .
H2B H 0.3555 0.1474 0.9735 0.050 Uiso 1 1 calc R U .
C3 C 0.5391(5) 0.1173(5) 0.9341(3) 0.0346(11) Uani 1 1 d . . .
C4 C 0.3838(5) -0.1021(5) 0.7506(3) 0.0380(12) Uani 1 1 d . . .
C5 C 0.4917(6) -0.1820(6) 0.7308(4) 0.0538(15) Uani 1 1 d . . .
H5A H 0.4484 -0.2633 0.6912 0.081 Uiso 1 1 calc R U .
H5B H 0.5366 -0.2035 0.7803 0.081 Uiso 1 1 calc R U .
H5C H 0.5596 -0.1307 0.7083 0.081 Uiso 1 1 calc R U .
C6 C 0.2552(4) 0.1623(5) 0.7866(3) 0.0343(11) Uani 1 1 d . . .
C7 C 0.1069(4) 0.1465(5) 0.7645(3) 0.0345(11) Uani 1 1 d . . .
C8 C 0.0115(5) 0.0552(6) 0.7924(4) 0.0520(15) Uani 1 1 d . . .
H8A H 0.0456 0.0013 0.8262 0.062 Uiso 1 1 calc DR U .
C9 C -0.1287(5) 0.0454(7) 0.7703(4) 0.0613(17) Uani 1 1 d . . .
H9A H -0.1879 -0.0139 0.7906 0.074 Uiso 1 1 calc R U .
C10 C -0.1856(6) 0.1201(7) 0.7194(4) 0.0631(17) Uani 1 1 d . . .
H10A H -0.2819 0.1100 0.7050 0.076 Uiso 1 1 calc R U .
C11 C -0.1020(5) 0.2081(6) 0.6901(4) 0.0571(16) Uani 1 1 d . . .
H11A H -0.1410 0.2588 0.6556 0.069 Uiso 1 1 calc R U .
C12 C 0.0468(5) 0.2241(5) 0.7117(3) 0.0410(12) Uani 1 1 d . . .
C13 C 0.1298(5) 0.3109(6) 0.6792(4) 0.0493(14) Uani 1 1 d . . .
H13A H 0.0891 0.3583 0.6433 0.059 Uiso 1 1 calc R U .
C14 C 0.2773(6) 0.3296(5) 0.6998(3) 0.0455(13) Uani 1 1 d . . .
C15 C 0.3605(6) 0.4199(6) 0.6645(4) 0.0606(16) Uani 1 1 d . . .
H15A H 0.3185 0.4661 0.6282 0.073 Uiso 1 1 calc R U .
C16 C 0.5021(6) 0.4385(6) 0.6841(4) 0.0620(17) Uani 1 1 d . U .
H16A H 0.5569 0.4979 0.6615 0.074 Uiso 1 1 calc R U .
C17 C 0.5659(6) 0.3677(6) 0.7389(4) 0.0562(15) Uani 1 1 d . U .
H17A H 0.6626 0.3813 0.7522 0.067 Uiso 1 1 calc R U .
C18 C 0.4893(5) 0.2816(5) 0.7719(3) 0.0438(13) Uani 1 1 d . . .
H18A H 0.5340 0.2364 0.8078 0.053 Uiso 1 1 calc R U .
C19 C 0.3383(5) 0.2566(5) 0.7532(3) 0.0369(12) Uani 1 1 d . . .
C20 C 0.6580(5) 0.1696(5) 1.0032(3) 0.0388(12) Uani 1 1 d . . .
C21 C 0.6408(5) 0.2520(5) 1.0756(3) 0.0464(13) Uani 1 1 d . . .
H21A H 0.5534 0.2720 1.0796 0.056 Uiso 1 1 calc R U .
C22 C 0.7484(6) 0.3035(6) 1.1402(4) 0.0534(15) Uani 1 1 d . . .
H22A H 0.7333 0.3564 1.1880 0.064 Uiso 1 1 calc R U .
C23 C 0.8847(6) 0.2771(6) 1.1354(4) 0.0514(14) Uani 1 1 d . . .
C24 C 0.9999(7) 0.3298(7) 1.2005(4) 0.0709(19) Uani 1 1 d . . .
H24A H 0.9886 0.3844 1.2488 0.085 Uiso 1 1 calc R U .
C25 C 1.1296(7) 0.3007(8) 1.1928(5) 0.080(2) Uani 1 1 d . . .
H25A H 1.2043 0.3326 1.2369 0.096 Uiso 1 1 calc R U .
C26 C 1.1483(6) 0.2258(7) 1.1213(5) 0.0698(19) Uani 1 1 d . . .
H26A H 1.2366 0.2087 1.1171 0.084 Uiso 1 1 calc R U .
C27 C 1.0406(6) 0.1746(6) 1.0550(4) 0.0586(16) Uani 1 1 d . . .
H27A H 1.0568 0.1254 1.0063 0.070 Uiso 1 1 calc R U .
C28 C 0.9037(5) 0.1971(5) 1.0614(3) 0.0431(13) Uani 1 1 d . . .
C29 C 0.7897(5) 0.1444(5) 0.9971(3) 0.0414(12) Uani 1 1 d . . .
H29A H 0.8025 0.0909 0.9488 0.050 Uiso 1 1 calc R U .
C30 C 0.8590(9) 0.5046(6) 0.9861(5) 0.073(2) Uani 1 1 d . . .
C31 C 0.9441(10) 0.5735(7) 1.0583(5) 0.081(2) Uani 1 1 d . . .
H31A H 0.9073 0.6243 1.0983 0.098 Uiso 1 1 calc R U .
C32 C 0.9144(10) 0.4313(7) 0.9269(4) 0.081(2) Uani 1 1 d . . .
H32A H 0.8577 0.3848 0.8771 0.098 Uiso 1 1 calc R U .
C33 C 0.8676(5) 0.4340(6) 0.5006(3) 0.0519(15) Uani 1 1 d D . .
C34 C 0.9344(6) 0.5392(6) 0.5637(4) 0.0559(15) Uani 1 1 d . . .
H34A H 0.8899 0.5667 0.6070 0.067 Uiso 1 1 calc R U .
C35 C 1.0672(6) 0.6053(5) 0.5640(4) 0.0535(15) Uani 1 1 d . . .
H35A H 1.1123 0.6760 0.6076 0.064 Uiso 1 1 calc R U .
C36 C 0.6895(5) 0.7940(7) 0.5443(4) 0.0573(16) Uani 1 1 d . . .
C37 C 0.7235(5) 0.8845(6) 0.4958(3) 0.0483(14) Uani 1 1 d . . .
C38 C 0.6101(6) 0.9198(6) 0.4428(4) 0.0538(15) Uani 1 1 d . . .
C39 C 0.8605(5) 0.9442(5) 0.4981(3) 0.0403(12) Uani 1 1 d . . .
C40 C 0.8942(5) 1.0295(5) 0.4443(3) 0.0462(13) Uani 1 1 d . . .
H40A H 0.8234 1.0468 0.4067 0.055 Uiso 1 1 calc R U .
C41 C 1.0281(5) 1.0861(5) 0.4469(4) 0.0476(13) Uani 1 1 d . . .
H41A H 1.0481 1.1449 0.4129 0.057 Uiso 1 1 calc R U .
C42 C 0.7277(16) 0.3514(17) 0.4957(13) 0.033(4) Uiso 0.5 1 d D . P
H42A H 0.6570 0.3915 0.4692 0.050 Uiso 0.5 1 calc R U P
H42B H 0.7131 0.3470 0.5503 0.050 Uiso 0.5 1 calc R U P
H42C H 0.7229 0.2624 0.4643 0.050 Uiso 0.5 1 calc R U P
C43 C 0.717(3) 0.509(3) 0.970(3) 0.133(16) Uani 0.5 1 d . . P
H43A H 0.7018 0.5923 1.0003 0.200 Uiso 0.5 1 calc R U P
H43B H 0.6653 0.4357 0.9869 0.200 Uiso 0.5 1 calc R U P
H43C H 0.6865 0.5020 0.9121 0.200 Uiso 0.5 1 calc R U P
Cl1 Cl 0.6689(9) 0.5119(7) 0.9664(7) 0.095(2) Uani 0.5 1 d . . P
Cl2 Cl 0.7037(6) 0.3546(8) 0.5031(5) 0.093(2) Uani 0.5 1 d D . P
N1 N 0.4201(4) 0.0065(4) 0.8130(2) 0.0359(10) Uani 1 1 d . . .
N2 N 0.5434(4) 0.0291(4) 0.8711(3) 0.0382(10) Uani 1 1 d . . .
H2 H 0.6123 -0.0109 0.8651 0.046 Uiso 1 1 calc R U .
N3 N 0.6645(6) 0.7183(7) 0.5832(4) 0.0800(18) Uani 1 1 d . . .
N4 N 0.5220(5) 0.9491(7) 0.4016(4) 0.0810(18) Uani 1 1 d . . .
O O 0.2640(3) -0.1276(4) 0.7088(2) 0.0508(10) 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'
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
N1 C1 C6 114.6(4) . .
N1 C1 C2 102.3(3) . .
C6 C1 C2 116.7(4) . .
N1 C1 H1 107.6 . .
C6 C1 H1 107.6 . .
C2 C1 H1 107.6 . .
C3 C2 C1 102.7(4) . .
C3 C2 H2A 111.2 . .
C1 C2 H2A 111.2 . .
C3 C2 H2B 111.2 . .
C1 C2 H2B 111.2 . .
H2A C2 H2B 109.1 . .
N2 C3 C20 122.8(4) . .
N2 C3 C2 113.3(4) . .
C20 C3 C2 123.8(4) . .
O C4 N1 118.8(4) . .
O C4 C5 122.5(5) . .
N1 C4 C5 118.6(4) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C19 C6 C7 117.5(4) . .
C19 C6 C1 122.3(4) . .
C7 C6 C1 120.2(4) . .
C8 C7 C12 116.2(4) . .
C8 C7 C6 123.6(4) . .
C12 C7 C6 120.2(4) . .
C9 C8 C7 121.2(5) . .
C9 C8 H8A 119.4 . .
C7 C8 H8A 119.4 . .
C8 C9 C10 122.3(6) . .
C8 C9 H9A 118.9 . .
C10 C9 H9A 118.9 . .
C11 C10 C9 120.0(5) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.4(5) . .
C10 C11 H11A 119.8 . .
C12 C11 H11A 119.8 . .
C13 C12 C7 120.5(4) . .
C13 C12 C11 119.5(5) . .
C7 C12 C11 119.9(5) . .
C12 C13 C14 120.9(5) . .
C12 C13 H13A 119.5 . .
C14 C13 H13A 119.5 . .
C19 C14 C13 119.3(5) . .
C19 C14 C15 121.2(5) . .
C13 C14 C15 119.5(5) . .
C16 C15 C14 119.7(6) . .
C16 C15 H15A 120.1 . .
C14 C15 H15A 120.1 . .
C15 C16 C17 120.1(6) . .
C15 C16 H16A 120.0 . .
C17 C16 H16A 120.0 . .
C18 C17 C16 120.9(5) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C17 C18 C19 121.7(5) . .
C17 C18 H18A 119.1 . .
C19 C18 H18A 119.1 . .
C14 C19 C6 121.5(4) . .
C14 C19 C18 116.3(5) . .
C6 C19 C18 122.3(4) . .
C29 C20 C21 118.5(5) . .
C29 C20 C3 121.4(5) . .
C21 C20 C3 120.0(4) . .
C22 C21 C20 121.7(5) . .
C22 C21 H21A 119.2 . .
C20 C21 H21A 119.2 . .
C21 C22 C23 120.6(5) . .
C21 C22 H22A 119.7 . .
C23 C22 H22A 119.7 . .
C24 C23 C28 119.4(6) . .
C24 C23 C22 122.6(6) . .
C28 C23 C22 118.0(5) . .
C25 C24 C23 120.3(7) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C26 C25 C24 120.3(6) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
C25 C26 C27 122.0(7) . .
C25 C26 H26A 119.0 . .
C27 C26 H26A 119.0 . .
C26 C27 C28 119.7(7) . .
C26 C27 H27A 120.2 . .
C28 C27 H27A 120.2 . .
C29 C28 C23 119.5(5) . .
C29 C28 C27 122.2(6) . .
C23 C28 C27 118.3(5) . .
C20 C29 C28 121.7(5) . .
C20 C29 H29A 119.1 . .
C28 C29 H29A 119.1 . .
C31 C30 C32 119.2(8) . .
C31 C30 C43 121.7(19) . .
C32 C30 C43 119(2) . .
C31 C30 Cl1 120.8(7) . .
C32 C30 Cl1 120.0(7) . .
C43 C30 Cl1 1(2) . .
C30 C31 C32 120.9(7) . 2_767
C30 C31 H31A 119.5 . .
C32 C31 H31A 119.5 2_767 .
C30 C32 C31 119.8(7) . 2_767
C30 C32 H32A 120.1 . .
C31 C32 H32A 120.1 2_767 .
C34 C33 C35 119.5(5) . 2_766
C34 C33 C42 125.6(9) . .
C35 C33 C42 115.0(9) 2_766 .
C34 C33 Cl2 119.2(5) . .
C35 C33 Cl2 121.3(5) 2_766 .
C42 C33 Cl2 6.7(10) . .
C33 C34 C35 120.8(5) . .
C33 C34 H34A 119.6 . .
C35 C34 H34A 119.6 . .
C33 C35 C34 119.7(5) 2_766 .
C33 C35 H35A 120.2 2_766 .
C34 C35 H35A 120.2 . .
N3 C36 C37 178.1(6) . .
C36 C37 C39 122.3(5) . .
C36 C37 C38 118.0(5) . .
C39 C37 C38 119.7(5) . .
N4 C38 C37 179.2(7) . .
C37 C39 C40 121.6(5) . .
C37 C39 C41 119.7(5) . 2_776
C40 C39 C41 118.7(4) . 2_776
C41 C40 C39 120.8(5) . .
C41 C40 H40A 119.6 . .
C39 C40 H40A 119.6 . .
C40 C41 C39 120.4(5) . 2_776
C40 C41 H41A 119.8 . .
C39 C41 H41A 119.8 2_776 .
C33 C42 H42A 109.5 . .
C33 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C33 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C30 C43 H43A 109.5 . .
C30 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C30 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C4 N1 N2 121.9(4) . .
C4 N1 C1 123.4(4) . .
N2 N1 C1 111.4(3) . .
C3 N2 N1 110.1(4) . .
C3 N2 H2 124.9 . .
N1 N2 H2 124.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.486(5) .
C1 C6 1.499(7) .
C1 C2 1.539(7) .
C1 H1 0.9800 .
C2 C3 1.518(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.271(6) .
C3 C20 1.471(7) .
C4 O 1.242(6) .
C4 N1 1.342(6) .
C4 C5 1.488(7) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C19 1.429(7) .
C6 C7 1.433(6) .
C7 C8 1.424(7) .
C7 C12 1.428(7) .
C8 C9 1.362(7) .
C8 H8A 0.9300 .
C9 C10 1.371(9) .
C9 H9A 0.9300 .
C10 C11 1.348(8) .
C10 H10A 0.9300 .
C11 C12 1.436(7) .
C11 H11A 0.9300 .
C12 C13 1.369(8) .
C13 C14 1.421(7) .
C13 H13A 0.9300 .
C14 C19 1.403(7) .
C14 C15 1.422(8) .
C15 C16 1.363(8) .
C15 H15A 0.9300 .
C16 C17 1.413(8) .
C16 H16A 0.9300 .
C17 C18 1.336(7) .
C17 H17A 0.9300 .
C18 C19 1.450(6) .
C18 H18A 0.9300 .
C20 C29 1.384(7) .
C20 C21 1.398(7) .
C21 C22 1.357(7) .
C21 H21A 0.9300 .
C22 C23 1.428(8) .
C22 H22A 0.9300 .
C23 C24 1.410(8) .
C23 C28 1.415(8) .
C24 C25 1.383(10) .
C24 H24A 0.9300 .
C25 C26 1.356(10) .
C25 H25A 0.9300 .
C26 C27 1.375(8) .
C26 H26A 0.9300 .
C27 C28 1.427(8) .
C27 H27A 0.9300 .
C28 C29 1.394(7) .
C29 H29A 0.9300 .
C30 C31 1.363(10) .
C30 C32 1.371(10) .
C30 C43 1.40(3) .
C30 Cl1 1.874(11) .
C31 C32 1.394(12) 2_767
C31 H31A 0.9300 .
C32 C31 1.394(12) 2_767
C32 H32A 0.9300 .
C33 C34 1.366(8) .
C33 C35 1.376(8) 2_766
C33 C42 1.491(15) .
C33 Cl2 1.711(8) .
C34 C35 1.384(8) .
C34 H34A 0.9300 .
C35 C33 1.376(8) 2_766
C35 H35A 0.9300 .
C36 N3 1.133(8) .
C36 C37 1.391(9) .
C37 C39 1.391(7) .
C37 C38 1.457(8) .
C38 N4 1.142(7) .
C39 C40 1.418(8) .
C39 C41 1.438(7) 2_776
C40 C41 1.353(7) .
C40 H40A 0.9300 .
C41 C39 1.438(7) 2_776
C41 H41A 0.9300 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
N1 N2 1.397(5) .
N2 H2 0.8600 .
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
N1 C1 C2 C3 -2.1(5) . .
C6 C1 C2 C3 -128.0(4) . .
C1 C2 C3 N2 -0.1(6) . .
C1 C2 C3 C20 177.8(4) . .
N1 C1 C6 C19 -55.2(6) . .
C2 C1 C6 C19 64.3(6) . .
N1 C1 C6 C7 126.7(4) . .
C2 C1 C6 C7 -113.8(5) . .
C19 C6 C7 C8 179.2(4) . .
C1 C6 C7 C8 -2.6(7) . .
C19 C6 C7 C12 -0.6(7) . .
C1 C6 C7 C12 177.7(4) . .
C12 C7 C8 C9 -1.1(8) . .
C6 C7 C8 C9 179.2(5) . .
C7 C8 C9 C10 1.3(10) . .
C8 C9 C10 C11 -0.9(10) . .
C9 C10 C11 C12 0.2(10) . .
C8 C7 C12 C13 -177.5(5) . .
C6 C7 C12 C13 2.2(7) . .
C8 C7 C12 C11 0.5(7) . .
C6 C7 C12 C11 -179.8(5) . .
C10 C11 C12 C13 178.0(6) . .
C10 C11 C12 C7 0.0(8) . .
C7 C12 C13 C14 -2.4(8) . .
C11 C12 C13 C14 179.6(5) . .
C12 C13 C14 C19 0.8(8) . .
C12 C13 C14 C15 179.6(5) . .
C19 C14 C15 C16 -1.5(9) . .
C13 C14 C15 C16 179.8(6) . .
C14 C15 C16 C17 0.4(9) . .
C15 C16 C17 C18 0.3(9) . .
C16 C17 C18 C19 0.1(9) . .
C13 C14 C19 C6 0.9(8) . .
C15 C14 C19 C6 -177.8(5) . .
C13 C14 C19 C18 -179.5(5) . .
C15 C14 C19 C18 1.8(8) . .
C7 C6 C19 C14 -1.0(7) . .
C1 C6 C19 C14 -179.2(4) . .
C7 C6 C19 C18 179.4(4) . .
C1 C6 C19 C18 1.2(7) . .
C17 C18 C19 C14 -1.1(8) . .
C17 C18 C19 C6 178.5(5) . .
N2 C3 C20 C29 12.2(8) . .
C2 C3 C20 C29 -165.4(5) . .
N2 C3 C20 C21 -171.0(5) . .
C2 C3 C20 C21 11.4(7) . .
C29 C20 C21 C22 -2.2(8) . .
C3 C20 C21 C22 -179.1(5) . .
C20 C21 C22 C23 1.4(9) . .
C21 C22 C23 C24 179.2(6) . .
C21 C22 C23 C28 0.5(8) . .
C28 C23 C24 C25 -1.6(9) . .
C22 C23 C24 C25 179.7(6) . .
C23 C24 C25 C26 2.7(11) . .
C24 C25 C26 C27 -1.1(11) . .
C25 C26 C27 C28 -1.6(10) . .
C24 C23 C28 C29 179.7(5) . .
C22 C23 C28 C29 -1.6(8) . .
C24 C23 C28 C27 -1.1(8) . .
C22 C23 C28 C27 177.7(5) . .
C26 C27 C28 C29 -178.1(5) . .
C26 C27 C28 C23 2.6(9) . .
C21 C20 C29 C28 1.1(8) . .
C3 C20 C29 C28 178.0(4) . .
C23 C28 C29 C20 0.8(8) . .
C27 C28 C29 C20 -178.4(5) . .
C32 C30 C31 C32 -0.9(12) . 2_767
C43 C30 C31 C32 -179.6(17) . 2_767
Cl1 C30 C31 C32 -179.7(7) . 2_767
C31 C30 C32 C31 0.9(12) . 2_767
C43 C30 C32 C31 179.6(17) . 2_767
Cl1 C30 C32 C31 179.7(7) . 2_767
C35 C33 C34 C35 -0.9(10) 2_766 .
C42 C33 C34 C35 177.0(11) . .
Cl2 C33 C34 C35 179.7(6) . .
C33 C34 C35 C33 0.9(10) . 2_766
C36 C37 C39 C40 175.8(5) . .
C38 C37 C39 C40 -6.1(8) . .
C36 C37 C39 C41 -0.9(8) . 2_776
C38 C37 C39 C41 177.2(5) . 2_776
C37 C39 C40 C41 -179.5(5) . .
C41 C39 C40 C41 -2.8(9) 2_776 .
C39 C40 C41 C39 2.8(9) . 2_776
O C4 N1 N2 168.9(4) . .
C5 C4 N1 N2 -15.1(7) . .
O C4 N1 C1 11.3(7) . .
C5 C4 N1 C1 -172.6(5) . .
C6 C1 N1 C4 -69.4(6) . .
C2 C1 N1 C4 163.3(4) . .
C6 C1 N1 N2 131.0(4) . .
C2 C1 N1 N2 3.7(5) . .
C20 C3 N2 N1 -175.4(4) . .
C2 C3 N2 N1 2.4(6) . .
C4 N1 N2 C3 -164.0(4) . .
C1 N1 N2 C3 -4.0(5) . .
