#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:45:29 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178962 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/91/4119186.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_4119186
loop_
_publ_author_name
'De-Xian Wang'
'Mei-Xiang Wang'
_publ_section_title
;
 Anion-π Interactions: Generality, Binding Strength, and Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              892
_journal_page_last               897
_journal_paper_doi               10.1021/ja310834w
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C18 H8 Cl2 N6 O4, C8 H20 N, N O3'
_chemical_formula_sum            'C26 H28 Cl2 N8 O7'
_chemical_formula_weight         635.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   36.529(7)
_cell_length_b                   17.756(4)
_cell_length_c                   17.766(4)
_cell_measurement_reflns_used    1280
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     11523(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18860
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9192
_exptl_absorpt_correction_T_min  0.8704
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+18.8711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                4748
_reflns_number_total             5129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja310834w_si_002.cif
_cod_data_source_block           a
_cod_database_code               4119186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.25039(2) 0.06136(4) 0.42043(4) 0.0336(2) Uani 1 1 d . . .
Cl2 Cl 0.0000 -0.58092(5) 0.43889(5) 0.0337(2) Uani 1 2 d S . .
Cl3 Cl 0.0000 0.07847(5) 0.43863(5) 0.0326(2) Uani 1 2 d S . .
O1 O 0.31323(5) 0.20252(12) 0.61362(10) 0.0351(5) Uani 1 1 d . . .
O2 O 0.18779(5) 0.19865(12) 0.61649(11) 0.0359(5) Uani 1 1 d . . .
O3 O -0.06269(5) -0.11789(11) 0.30156(12) 0.0350(5) Uani 1 1 d . . .
O4 O -0.06287(5) -0.38763(11) 0.29756(12) 0.0343(5) Uani 1 1 d . . .
N1 N 0.28317(6) 0.14026(13) 0.52313(12) 0.0309(5) Uani 1 1 d . . .
N2 N 0.21782(6) 0.13767(13) 0.52482(12) 0.0311(5) Uani 1 1 d . . .
N3 N 0.25048(6) 0.20613(13) 0.61876(12) 0.0304(5) Uani 1 1 d . . .
N4 N -0.03271(6) -0.47834(13) 0.35985(13) 0.0310(5) Uani 1 1 d . . .
N5 N 0.0000 -0.38454(18) 0.29184(19) 0.0308(7) Uani 1 2 d S . .
N6 N 0.0000 -0.12170(18) 0.29632(18) 0.0294(7) Uani 1 2 d S . .
N7 N -0.03270(6) -0.02624(13) 0.36254(13) 0.0312(5) Uani 1 1 d . . .
N8 N 0.37540(9) 0.0000 0.5000 0.0273(7) Uani 1 2 d S . .
N9 N 0.12524(8) 0.0000 0.5000 0.0254(7) Uani 1 2 d S . .
N11 N 0.2500 -0.0445 0.2500 0.0575(12) Uani 1 2 d SU A -1
O7 O 0.22034(15) -0.0388(3) 0.2940(4) 0.0649(17) Uani 0.50 1 d PU A -1
O8 O 0.27835(15) -0.0391(3) 0.2962(4) 0.0608(15) Uani 0.50 1 d PU A -1
O9 O 0.2512(3) -0.0562(4) 0.1915(4) 0.099(2) Uani 0.50 1 d PU A -1
N10 N 0.0000 0.2482(3) 0.5438(2) 0.0551(12) Uani 1 2 d SU . .
O6 O 0.02878(11) 0.2052(3) 0.5393(2) 0.0618(16) Uani 0.657(8) 1 d PU B 1
O5 O 0.0000 0.3089(4) 0.5571(4) 0.094(3) Uani 0.657(8) 2 d SPU B 1
O6' O 0.0285(2) 0.2975(6) 0.5400(4) 0.064(3) Uani 0.343(8) 1 d P B 2
O5' O 0.0000 0.1939(11) 0.5563(10) 0.102(6) Uiso 0.343(8) 2 d SP B 2
C1 C 0.28081(7) 0.18265(15) 0.58498(15) 0.0290(6) Uani 1 1 d . . .
C2 C 0.25069(8) 0.11978(15) 0.49782(14) 0.0284(6) Uani 1 1 d . . .
C3 C 0.22021(7) 0.18064(15) 0.58644(15) 0.0299(6) Uani 1 1 d . . .
C4 C 0.31241(7) 0.24180(15) 0.68336(15) 0.0285(6) Uani 1 1 d . . .
C5 C 0.31195(8) 0.31903(16) 0.68268(16) 0.0337(6) Uani 1 1 d . . .
H5A H 0.3124 0.3460 0.6365 0.040 Uiso 1 1 calc R . .
C6 C 0.31088(8) 0.35671(16) 0.75062(18) 0.0403(7) Uani 1 1 d . . .
H6A H 0.3101 0.4102 0.7513 0.048 Uiso 1 1 calc R . .
C7 C 0.18823(7) 0.23984(16) 0.68499(15) 0.0290(6) Uani 1 1 d . . .
C8 C 0.18912(8) 0.31706(16) 0.68217(16) 0.0354(7) Uani 1 1 d . . .
H8A H 0.1897 0.3427 0.6353 0.042 Uiso 1 1 calc R . .
C9 C 0.18737(7) 0.20001(15) 0.75142(15) 0.0289(6) Uani 1 1 d . . .
H9A H 0.1867 0.1465 0.7522 0.035 Uiso 1 1 calc R . .
C10 C -0.06195(7) -0.18652(15) 0.26054(15) 0.0265(6) Uani 1 1 d . . .
C11 C -0.06113(7) -0.18341(17) 0.18350(16) 0.0345(7) Uani 1 1 d . . .
H11A H -0.0608 -0.1363 0.1581 0.041 Uiso 1 1 calc R . .
C12 C -0.06077(8) -0.25037(17) 0.14335(16) 0.0395(7) Uani 1 1 d . . .
H12A H -0.0600 -0.2494 0.0899 0.047 Uiso 1 1 calc R . .
C13 C -0.06161(7) -0.31854(17) 0.18097(16) 0.0342(7) Uani 1 1 d . . .
H13A H -0.0618 -0.3647 0.1539 0.041 Uiso 1 1 calc R . .
C14 C -0.06219(7) -0.31829(15) 0.25751(16) 0.0291(6) Uani 1 1 d . . .
C15 C -0.06254(7) -0.25321(15) 0.30027(15) 0.0282(6) Uani 1 1 d . . .
H15A H -0.0632 -0.2544 0.3537 0.034 Uiso 1 1 calc R . .
C16 C -0.03024(7) -0.41703(15) 0.31639(15) 0.0295(6) Uani 1 1 d . . .
C17 C 0.0000 -0.5046(2) 0.3789(2) 0.0289(9) Uani 1 2 d S . .
C18 C -0.03023(7) -0.08831(15) 0.32048(15) 0.0292(6) Uani 1 1 d . . .
C19 C 0.0000 0.00022(19) 0.3814(2) 0.0266(9) Uani 1 2 d S . .
C20 C 0.40045(7) 0.06735(16) 0.49077(16) 0.0321(7) Uani 1 1 d . . .
H20A H 0.4159 0.0713 0.5364 0.039 Uiso 1 1 calc R . .
H20B H 0.4170 0.0574 0.4477 0.039 Uiso 1 1 calc R . .
C21 C 0.38226(9) 0.14244(17) 0.4781(2) 0.0509(8) Uani 1 1 d . . .
H21A H 0.4009 0.1822 0.4773 0.076 Uiso 1 1 calc R . .
H21B H 0.3648 0.1523 0.5189 0.076 Uiso 1 1 calc R . .
H21C H 0.3692 0.1417 0.4299 0.076 Uiso 1 1 calc R . .
C22 C 0.35004(7) 0.00910(16) 0.56715(16) 0.0329(7) Uani 1 1 d . . .
H22A H 0.3335 0.0522 0.5572 0.040 Uiso 1 1 calc R . .
H22B H 0.3346 -0.0366 0.5710 0.040 Uiso 1 1 calc R . .
C23 C 0.36838(9) 0.0218(2) 0.64210(17) 0.0481(8) Uani 1 1 d . . .
H23A H 0.3497 0.0249 0.6817 0.072 Uiso 1 1 calc R . .
H23B H 0.3823 0.0689 0.6405 0.072 Uiso 1 1 calc R . .
H23C H 0.3850 -0.0202 0.6528 0.072 Uiso 1 1 calc R . .
C24 C 0.10008(8) 0.06795(16) 0.49988(15) 0.0324(7) Uani 1 1 d . . .
H24A H 0.0841 0.0648 0.4550 0.039 Uiso 1 1 calc R . .
H24B H 0.0841 0.0650 0.5448 0.039 Uiso 1 1 calc R . .
C25 C 0.11855(9) 0.14357(16) 0.49975(19) 0.0436(8) Uani 1 1 d . . .
H25A H 0.1000 0.1833 0.5027 0.065 Uiso 1 1 calc R . .
H25B H 0.1327 0.1494 0.4533 0.065 Uiso 1 1 calc R . .
H25C H 0.1350 0.1473 0.5432 0.065 Uiso 1 1 calc R . .
C26 C 0.15065(7) 0.00000(15) 0.43199(15) 0.0305(6) Uani 1 1 d . . .
H26A H 0.1666 0.0450 0.4351 0.037 Uiso 1 1 calc R . .
H26B H 0.1667 -0.0448 0.4353 0.037 Uiso 1 1 calc R . .
C27 C 0.13228(9) -0.0003(2) 0.35601(17) 0.0461(8) Uani 1 1 d . . .
H27A H 0.1509 -0.0037 0.3165 0.069 Uiso 1 1 calc R . .
H27B H 0.1183 0.0463 0.3496 0.069 Uiso 1 1 calc R . .
H27C H 0.1157 -0.0436 0.3525 0.069 Uiso 1 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 0.0033 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
C1 O1 C4 116.3(2) . .
C3 O2 C7 117.1(2) . .
C18 O3 C10 116.6(2) . .
C16 O4 C14 116.5(2) . .
C2 N1 C1 112.2(2) . .
C2 N2 C3 111.8(2) . .
C3 N3 C1 113.1(2) . .
C17 N4 C16 111.9(2) . .
C16 N5 C16 113.6(3) 12 .
C18 N6 C18 112.9(3) 12 .
C19 N7 C18 111.9(2) . .
C20 N8 C20 105.7(3) 4_556 .
C20 N8 C22 111.55(16) 4_556 .
C20 N8 C22 111.68(15) . .
C20 N8 C22 111.68(15) 4_556 4_556
C20 N8 C22 111.55(16) . 4_556
C22 N8 C22 104.8(3) . 4_556
C24 N9 C24 105.4(3) 4_556 .
C24 N9 C26 111.59(15) 4_556 4_556
C24 N9 C26 111.73(14) . 4_556
C24 N9 C26 111.73(14) 4_556 .
C24 N9 C26 111.59(15) . .
C26 N9 C26 104.9(3) 4_556 .
O9 N11 O8 126.2(6) . .
O9 N11 O7 128.3(6) . .
O8 N11 O7 105.3(4) . .
O5' N10 O5 154.5(12) . .
O5' N10 O6 56.1(3) . .
O5 N10 O6 125.8(3) . .
O5' N10 O6 56.1(4) . 12
O5 N10 O6 125.8(3) . 12
O6 N10 O6 107.8(5) . 12
O5' N10 O6' 129.6(4) . .
O5 N10 O6' 51.9(5) . .
O6 N10 O6' 75.9(4) . .
O6 N10 O6' 172.5(5) 12 .
O5' N10 O6' 129.6(4) . 12
O5 N10 O6' 51.9(5) . 12
O6 N10 O6' 172.5(5) . 12
O6 N10 O6' 75.9(4) 12 12
O6' N10 O6' 99.8(9) . 12
N3 C1 N1 127.1(2) . .
N3 C1 O1 119.0(2) . .
N1 C1 O1 113.9(2) . .
N1 C2 N2 128.5(2) . .
N1 C2 Cl1 116.3(2) . .
N2 C2 Cl1 115.2(2) . .
N3 C3 N2 127.2(2) . .
N3 C3 O2 118.9(2) . .
N2 C3 O2 113.9(2) . .
C5 C4 C9 123.1(3) . 7_546
C5 C4 O1 118.9(2) . .
C9 C4 O1 118.0(2) 7_546 .
C4 C5 C6 118.5(3) . .
C4 C5 H5A 120.8 . .
C6 C5 H5A 120.8 . .
C5 C6 C8 120.5(3) . 7_546
C5 C6 H6A 119.8 . .
C8 C6 H6A 119.8 7_546 .
C8 C7 C9 123.0(3) . .
C8 C7 O2 118.9(2) . .
C9 C7 O2 118.0(2) . .
C7 C8 C6 118.4(3) . 7_546
C7 C8 H8A 120.8 . .
C6 C8 H8A 120.8 7_546 .
C4 C9 C7 116.4(3) 7_546 .
C4 C9 H9A 121.8 7_546 .
C7 C9 H9A 121.8 . .
C11 C10 C15 123.1(3) . .
C11 C10 O3 118.6(2) . .
C15 C10 O3 118.3(2) . .
C10 C11 C12 118.7(3) . .
C10 C11 H11A 120.7 . .
C12 C11 H11A 120.7 . .
C13 C12 C11 120.1(3) . .
C13 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
C14 C13 C12 118.7(3) . .
C14 C13 H13A 120.6 . .
C12 C13 H13A 120.6 . .
C13 C14 C15 123.5(3) . .
C13 C14 O4 119.9(2) . .
C15 C14 O4 116.6(2) . .
C10 C15 C14 115.9(2) . .
C10 C15 H15A 122.1 . .
C14 C15 H15A 122.1 . .
N5 C16 N4 127.1(3) . .
N5 C16 O4 119.4(2) . .
N4 C16 O4 113.6(2) . .
N4 C17 N4 128.5(4) 12 .
N4 C17 Cl2 115.72(18) 12 .
N4 C17 Cl2 115.72(18) . .
N6 C18 N7 127.4(3) . .
N6 C18 O3 118.7(2) . .
N7 C18 O3 113.9(2) . .
N7 C19 N7 128.5(3) 12 .
N7 C19 Cl3 115.77(17) 12 .
N7 C19 Cl3 115.77(17) . .
C21 C20 N8 116.6(2) . .
C21 C20 H20A 108.1 . .
N8 C20 H20A 108.1 . .
C21 C20 H20B 108.1 . .
N8 C20 H20B 108.1 . .
H20A C20 H20B 107.3 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 N8 116.0(2) . .
C23 C22 H22A 108.3 . .
N8 C22 H22A 108.3 . .
C23 C22 H22B 108.3 . .
N8 C22 H22B 108.3 . .
H22A C22 H22B 107.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 N9 116.0(2) . .
C25 C24 H24A 108.3 . .
N9 C24 H24A 108.3 . .
C25 C24 H24B 108.3 . .
N9 C24 H24B 108.3 . .
H24A C24 H24B 107.4 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 N9 116.0(2) . .
C27 C26 H26A 108.3 . .
N9 C26 H26A 108.3 . .
C27 C26 H26B 108.3 . .
N9 C26 H26B 108.3 . .
H26A C26 H26B 107.4 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C2 1.722(3) .
Cl2 C17 1.724(4) .
Cl3 C19 1.722(4) .
O1 C1 1.336(3) .
O1 C4 1.422(3) .
O2 C3 1.338(3) .
O2 C7 1.420(3) .
O3 C18 1.340(3) .
O3 C10 1.420(3) .
O4 C16 1.343(3) .
O4 C14 1.422(3) .
N1 C2 1.320(4) .
N1 C1 1.335(3) .
N2 C2 1.332(3) .
N2 C3 1.337(3) .
N3 C3 1.326(3) .
N3 C1 1.327(3) .
N4 C17 1.326(3) .
N4 C16 1.338(3) .
N5 C16 1.320(3) 12
N5 C16 1.320(3) .
N6 C18 1.325(3) 12
N6 C18 1.325(3) .
N7 C19 1.326(3) .
N7 C18 1.335(3) .
N8 C20 1.515(3) 4_556
N8 C20 1.515(3) .
N8 C22 1.519(3) .
N8 C22 1.519(3) 4_556
N9 C24 1.517(3) 4_556
N9 C24 1.517(3) .
N9 C26 1.524(3) 4_556
N9 C26 1.524(3) .
N11 O9 1.061(7) .
N11 O8 1.325(5) .
N11 O7 1.340(6) .
N10 O5' 0.989(18) .
N10 O5 1.104(8) .
N10 O6 1.301(5) .
N10 O6 1.301(5) 12
N10 O6' 1.362(8) .
N10 O6' 1.362(8) 12
C4 C5 1.372(4) .
C4 C9 1.376(4) 7_546
C5 C6 1.381(4) .
C5 H5A 0.9500 .
C6 C8 1.386(4) 7_546
C6 H6A 0.9500 .
C7 C8 1.372(4) .
C7 C9 1.376(4) .
C8 C6 1.386(4) 7_546
C8 H8A 0.9500 .
C9 C4 1.376(4) 7_546
C9 H9A 0.9500 .
C10 C11 1.370(4) .
C10 C15 1.379(4) .
C11 C12 1.387(4) .
C11 H11A 0.9500 .
C12 C13 1.383(4) .
C12 H12A 0.9500 .
C13 C14 1.360(4) .
C13 H13A 0.9500 .
C14 C15 1.383(4) .
C15 H15A 0.9500 .
C17 N4 1.326(3) 12
C19 N7 1.326(3) 12
C20 C21 1.507(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.508(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.503(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.507(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
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
C3 N3 C1 N1 2.5(4) . .
C3 N3 C1 O1 -177.9(2) . .
C2 N1 C1 N3 -2.4(4) . .
C2 N1 C1 O1 178.0(2) . .
C4 O1 C1 N3 6.0(4) . .
C4 O1 C1 N1 -174.4(2) . .
C1 N1 C2 N2 1.9(4) . .
C1 N1 C2 Cl1 -177.25(19) . .
C3 N2 C2 N1 -1.6(4) . .
C3 N2 C2 Cl1 177.58(19) . .
C1 N3 C3 N2 -2.2(4) . .
C1 N3 C3 O2 178.2(2) . .
C2 N2 C3 N3 1.7(4) . .
C2 N2 C3 O2 -178.6(2) . .
C7 O2 C3 N3 -4.5(4) . .
C7 O2 C3 N2 175.8(2) . .
C1 O1 C4 C5 -92.6(3) . .
C1 O1 C4 C9 88.3(3) . 7_546
C9 C4 C5 C6 -1.4(4) 7_546 .
O1 C4 C5 C6 179.5(2) . .
C4 C5 C6 C8 1.1(4) . 7_546
C3 O2 C7 C8 88.8(3) . .
C3 O2 C7 C9 -91.9(3) . .
C9 C7 C8 C6 0.0(4) . 7_546
O2 C7 C8 C6 179.3(2) . 7_546
C8 C7 C9 C4 -0.3(4) . 7_546
O2 C7 C9 C4 -179.6(2) . 7_546
C18 O3 C10 C11 -90.1(3) . .
C18 O3 C10 C15 90.7(3) . .
C15 C10 C11 C12 -0.2(4) . .
O3 C10 C11 C12 -179.4(2) . .
C10 C11 C12 C13 0.6(4) . .
C11 C12 C13 C14 -1.0(4) . .
C12 C13 C14 C15 1.0(4) . .
C12 C13 C14 O4 -179.7(2) . .
C16 O4 C14 C13 90.9(3) . .
C16 O4 C14 C15 -89.7(3) . .
C11 C10 C15 C14 0.1(4) . .
O3 C10 C15 C14 179.3(2) . .
C13 C14 C15 C10 -0.5(4) . .
O4 C14 C15 C10 -179.9(2) . .
C16 N5 C16 N4 -2.2(5) 12 .
C16 N5 C16 O4 177.64(17) 12 .
C17 N4 C16 N5 1.5(4) . .
C17 N4 C16 O4 -178.4(3) . .
C14 O4 C16 N5 -5.7(4) . .
C14 O4 C16 N4 174.1(2) . .
C16 N4 C17 N4 -0.6(6) . 12
C16 N4 C17 Cl2 176.8(2) . .
C18 N6 C18 N7 2.2(5) 12 .
C18 N6 C18 O3 -178.26(17) 12 .
C19 N7 C18 N6 -1.8(4) . .
C19 N7 C18 O3 178.6(3) . .
C10 O3 C18 N6 4.0(4) . .
C10 O3 C18 N7 -176.4(2) . .
C18 N7 C19 N7 1.4(5) . 12
C18 N7 C19 Cl3 -177.7(2) . .
C20 N8 C20 C21 178.2(3) 4_556 .
C22 N8 C20 C21 -60.3(3) . .
C22 N8 C20 C21 56.7(3) 4_556 .
C20 N8 C22 C23 60.8(3) 4_556 .
C20 N8 C22 C23 -57.2(3) . .
C22 N8 C22 C23 -178.1(3) 4_556 .
C24 N9 C24 C25 180.0(3) 4_556 .
C26 N9 C24 C25 58.6(3) 4_556 .
C26 N9 C24 C25 -58.5(3) . .
C24 N9 C26 C27 58.7(3) 4_556 .
C24 N9 C26 C27 -59.0(3) . .
C26 N9 C26 C27 179.8(3) 4_556 .
