#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/17/4501724.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_4501724
loop_
_publ_author_name
'Matsumoto, Kouzou'
'Inokuchi, Daisuke'
'Hirao, Yasukazu'
'Kurata, Hiroyuki'
'Kubo, Takashi'
_publ_section_title
;
 Hydrogen-Bonded Quartz-type Network of Diprotonated
 Tetrakis(4-pyridyl)methane Dications
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2854
_journal_paper_doi               10.1021/cg1003353
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C23 H21 Cl2 N5 O8 '
_chemical_formula_sum            'C23 H21 Cl2 N5 O8'
_chemical_formula_weight         566.35
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      178
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   10.6693(3)
_cell_length_b                   10.6693(3)
_cell_length_c                   38.8144(10)
_cell_measurement_reflns_used    42113
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3826.44(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            58670
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1752.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2918
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1288P)²+1.9735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                2471
_reflns_number_total             2918
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cg1003353_si_001.cif
_cod_data_source_block           '_4Py4C_2HClO4'
_cod_original_cell_volume        3826.43(17)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_original_formula_sum        'C23 H21 Cl2 N5 O8 '
_cod_database_code               4501724
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X-Y,+X,1/6+Z
3 -Y,+X-Y,1/3+Z
4 -X,-Y,1/2+Z
5 -X+Y,-X,2/3+Z
6 +Y,-X+Y,5/6+Z
7 +X-Y,-Y,-Z
8 -Y,-X,5/6-Z
9 -X,-X+Y,2/3-Z
10 -X+Y,+Y,1/2-Z
11 +Y,+X,1/3-Z
12 +X,+X-Y,1/6-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
Cl(1) Cl 0.74688(12) 0.15662(10) 0.13888(2) 0.0510(3) Uani 1.00 1 d .
O(1) O 0.7830(5) 0.2470(3) 0.10929(8) 0.0805(11) Uani 1.00 1 d .
O(2) O 0.7538(7) 0.0342(4) 0.13242(11) 0.126(2) Uani 1.00 1 d .
O(3) O 0.5975(6) 0.1051(6) 0.14644(15) 0.134(2) Uani 1.00 1 d .
O(4) O 0.8129(8) 0.2374(5) 0.16741(11) 0.158(3) Uani 1.00 1 d .
N(1) N 0.9846(3) 0.2862(3) 0.05455(7) 0.0394(6) Uani 1.00 1 d .
N(2) N 0.2310(3) -0.2202(3) 0.07126(8) 0.0430(6) Uani 1.00 1 d .
N(3) N 0.2150(11) 0.1075(6) 0.0833 0.168(5) Uani 1.00 2 d S
C(1) C 0.5946(4) 0.0000 0.0000 0.0288(8) Uani 1.00 2 d S
C(2) C 0.7350(3) 0.1077(3) 0.01971(7) 0.0302(6) Uani 1.00 1 d .
C(3) C 0.8117(3) 0.0517(3) 0.03710(8) 0.0376(7) Uani 1.00 1 d .
C(4) C 0.9388(4) 0.1456(4) 0.05427(9) 0.0442(7) Uani 1.00 1 d .
C(5) C 0.9141(3) 0.3424(3) 0.03919(8) 0.0360(6) Uani 1.00 1 d .
C(6) C 0.7868(3) 0.2547(3) 0.02122(8) 0.0313(6) Uani 1.00 1 d .
C(7) C 0.4687(3) -0.0808(3) 0.02577(8) 0.0302(6) Uani 1.00 1 d .
C(8) C 0.4880(3) -0.0816(3) 0.06155(8) 0.0367(6) Uani 1.00 1 d .
C(9) C 0.3667(4) -0.1526(4) 0.08271(9) 0.0435(7) Uani 1.00 1 d .
C(10) C 0.2123(4) -0.2234(4) 0.03727(10) 0.0450(8) Uani 1.00 1 d .
C(11) C 0.3257(3) -0.1568(3) 0.01418(9) 0.0393(7) Uani 1.00 1 d .
C(12) C 0.3440(11) 0.1720(6) 0.0833 0.095(2) Uani 1.00 2 d S
C(13) C 0.4936(8) 0.2468(4) 0.0833 0.0748(19) Uani 1.00 2 d S
H(1) H 1.0656 0.3444 0.0655 0.047 Uiso 1.00 1 c R
H(2) H 0.7770 -0.0495 0.0371 0.045 Uiso 1.00 1 c R
H(3) H 0.9927 0.1092 0.0657 0.053 Uiso 1.00 1 c R
H(4) H 0.9505 0.4437 0.0404 0.043 Uiso 1.00 1 c R
H(5) H 0.7361 0.2955 0.0101 0.038 Uiso 1.00 1 c R
H(6) H 0.5825 -0.0345 0.0712 0.044 Uiso 1.00 1 c R
H(7) H 0.3819 -0.1527 0.1068 0.052 Uiso 1.00 1 c R
H(8) H 0.1164 -0.2740 0.0285 0.054 Uiso 1.00 1 c R
H(9) H 0.3061 -0.1627 -0.0098 0.047 Uiso 1.00 1 c R
H(10) H 0.5289 0.2652 0.0595 0.090 Uiso 0.50 1 c R
H(11) H 0.5289 0.1891 0.0951 0.090 Uiso 0.50 1 c R
H(12) H 0.5289 0.3391 0.0954 0.090 Uiso 0.50 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O(1) Cl(1) O(2) 111.9(2) yes . .
O(1) Cl(1) O(3) 107.3(3) yes . .
O(1) Cl(1) O(4) 110.4(2) yes . .
O(2) Cl(1) O(3) 104.6(4) yes . .
O(2) Cl(1) O(4) 119.7(4) yes . .
O(3) Cl(1) O(4) 101.5(4) yes . .
C(4) N(1) C(5) 122.7(2) yes . .
C(9) N(2) C(10) 117.0(3) yes . .
C(2) C(1) C(2) 107.3(3) yes . 7_555
C(2) C(1) C(7) 109.90(14) yes . .
C(2) C(1) C(7) 111.04(16) yes . 7_555
C(2) C(1) C(7) 111.04(16) yes 7_555 .
C(2) C(1) C(7) 109.90(17) yes 7_555 7_555
C(7) C(1) C(7) 107.7(3) yes . 7_555
C(1) C(2) C(3) 118.2(2) yes . .
C(1) C(2) C(6) 123.3(3) yes . .
C(3) C(2) C(6) 118.5(2) yes . .
C(2) C(3) C(4) 119.4(3) yes . .
N(1) C(4) C(3) 119.7(4) yes . .
N(1) C(5) C(6) 120.6(3) yes . .
C(2) C(6) C(5) 119.1(3) yes . .
C(1) C(7) C(8) 123.7(2) yes . .
C(1) C(7) C(11) 120.5(2) yes . .
C(8) C(7) C(11) 115.8(2) yes . .
C(7) C(8) C(9) 119.1(3) yes . .
N(2) C(9) C(8) 124.1(3) yes . .
N(2) C(10) C(11) 123.2(3) yes . .
C(7) C(11) C(10) 120.7(3) yes . .
N(3) C(12) C(13) 180.0(8) yes . .
C(4) N(1) H(1) 118.6 no . .
C(5) N(1) H(1) 118.6 no . .
C(2) C(3) H(2) 120.3 no . .
C(4) C(3) H(2) 120.3 no . .
N(1) C(4) H(3) 120.2 no . .
C(3) C(4) H(3) 120.2 no . .
N(1) C(5) H(4) 119.7 no . .
C(6) C(5) H(4) 119.7 no . .
C(2) C(6) H(5) 120.4 no . .
C(5) C(6) H(5) 120.4 no . .
C(7) C(8) H(6) 120.4 no . .
C(9) C(8) H(6) 120.4 no . .
N(2) C(9) H(7) 117.9 no . .
C(8) C(9) H(7) 117.9 no . .
N(2) C(10) H(8) 118.4 no . .
C(11) C(10) H(8) 118.4 no . .
C(7) C(11) H(9) 119.6 no . .
C(10) C(11) H(9) 119.6 no . .
C(12) C(13) H(10) 109.5 no . .
C(12) C(13) H(10) 109.4 no . 12_555
C(12) C(13) H(11) 109.5 no . .
C(12) C(13) H(11) 109.5 no . 12_555
C(12) C(13) H(12) 109.5 no . .
C(12) C(13) H(12) 109.5 no . 12_555
H(10) C(13) H(10) 141.1 no . 12_555
H(10) C(13) H(11) 109.5 no . .
H(10) C(13) H(11) 56.3 no . 12_555
H(10) C(13) H(12) 109.5 no . .
H(10) C(13) H(12) 56.3 no . 12_555
H(10) C(13) H(11) 56.2 no 12_555 .
H(10) C(13) H(11) 109.4 no 12_555 12_555
H(10) C(13) H(12) 56.2 no 12_555 .
H(10) C(13) H(12) 109.4 no 12_555 12_555
H(11) C(13) H(11) 141.1 no . 12_555
H(11) C(13) H(12) 109.4 no . .
H(11) C(13) H(12) 56.2 no . 12_555
H(11) C(13) H(12) 56.2 no 12_555 .
H(11) C(13) H(12) 109.6 no 12_555 12_555
H(12) C(13) H(12) 141.1 no . 12_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cl(1) O(1) 1.423(3) yes .
Cl(1) O(2) 1.367(6) yes .
Cl(1) O(3) 1.433(6) yes .
Cl(1) O(4) 1.363(4) yes .
N(1) C(4) 1.325(5) yes .
N(1) C(5) 1.316(5) yes .
N(2) C(9) 1.330(4) yes .
N(2) C(10) 1.332(4) yes .
N(3) C(12) 1.192(14) yes .
C(1) C(2) 1.559(3) yes .
C(1) C(2) 1.559(4) yes 7_555
C(1) C(7) 1.546(3) yes .
C(1) C(7) 1.546(4) yes 7_555
C(2) C(3) 1.404(6) yes .
C(2) C(6) 1.379(4) yes .
C(3) C(4) 1.389(4) yes .
C(5) C(6) 1.392(4) yes .
C(7) C(8) 1.405(4) yes .
C(7) C(11) 1.397(4) yes .
C(8) C(9) 1.394(4) yes .
C(10) C(11) 1.383(4) yes .
C(12) C(13) 1.382(12) yes .
N(1) H(1) 0.880 no .
C(3) H(2) 0.950 no .
C(4) H(3) 0.950 no .
C(5) H(4) 0.950 no .
C(6) H(5) 0.950 no .
C(8) H(6) 0.950 no .
C(9) H(7) 0.950 no .
C(10) H(8) 0.950 no .
C(11) H(9) 0.950 no .
C(13) H(10) 0.979 no .
C(13) H(10) 0.981 no 12_555
C(13) H(11) 0.981 no .
C(13) H(11) 0.979 no 12_555
C(13) H(12) 0.981 no .
C(13) H(12) 0.979 no 12_555
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(1) N(1) 3.592(2) 2_545
Cl(1) C(5) 3.480(3) 2_545
O(1) N(1) 2.902(5) .
O(1) C(3) 3.595(5) .
O(1) C(4) 3.209(6) .
O(1) C(5) 2.996(4) .
O(1) C(5) 3.101(5) 12_555
O(1) C(6) 3.419(4) .
O(1) C(6) 3.332(5) 12_555
O(1) C(13) 3.247(10) .
O(2) N(1) 3.492(5) 2_545
O(2) C(2) 3.477(5) 2_545
O(2) C(3) 3.281(8) 12_545
O(2) C(4) 3.488(6) .
O(2) C(5) 3.324(5) 2_545
O(2) C(6) 3.310(5) 2_545
O(3) N(1) 3.553(7) 2_545
O(3) C(5) 2.998(7) 2_545
O(3) C(6) 3.498(7) 2_545
O(3) C(10) 3.353(8) 2_555
O(3) C(11) 3.423(9) 2_555
O(3) C(13) 3.346(8) .
O(4) N(1) 3.136(5) 2_545
O(4) C(5) 3.445(5) 2_545
O(4) C(5) 3.527(6) 12_555
O(4) C(6) 3.400(8) 12_555
O(4) C(9) 3.458(5) 11_655
N(1) Cl(1) 3.592(2) 6_664
N(1) O(1) 2.902(5) .
N(1) O(2) 3.492(5) 6_664
N(1) O(3) 3.553(6) 6_664
N(1) O(4) 3.136(6) 6_664
N(1) N(2) 2.810(3) 12_655
N(2) N(1) 2.810(4) 12_445
N(2) C(4) 3.568(5) 12_445
N(3) C(4) 3.364(12) 1_455
N(3) C(4) 3.364(6) 12_445
C(2) O(2) 3.477(6) 6_664
C(3) O(1) 3.595(5) .
C(3) O(2) 3.281(7) 12_545
C(4) O(1) 3.209(6) .
C(4) O(2) 3.488(6) .
C(4) N(2) 3.568(4) 12_655
C(4) N(3) 3.364(12) 1_655
C(5) Cl(1) 3.480(3) 6_664
C(5) O(1) 2.996(4) .
C(5) O(1) 3.101(7) 12_555
C(5) O(2) 3.324(6) 6_664
C(5) O(3) 2.998(6) 6_664
C(5) O(4) 3.445(8) 6_664
C(5) O(4) 3.527(8) 12_555
C(6) O(1) 3.419(4) .
C(6) O(1) 3.332(5) 12_555
C(6) O(2) 3.310(7) 6_664
C(6) O(3) 3.498(5) 6_664
C(6) O(4) 3.400(7) 12_555
C(8) C(13) 3.576(7) .
C(9) O(4) 3.458(6) 11_545
C(9) C(9) 3.501(7) 12_545
C(9) C(12) 3.590(10) .
C(10) O(3) 3.353(7) 6_554
C(11) O(3) 3.423(6) 6_554
C(12) C(9) 3.590(10) .
C(12) C(9) 3.590(9) 12_555
C(13) O(1) 3.247(10) .
C(13) O(1) 3.246(5) 12_555
C(13) O(3) 3.346(8) .
C(13) O(3) 3.344(6) 12_555
C(13) C(8) 3.576(7) .
C(13) C(8) 3.576(7) 12_555
Cl(1) H(4) 3.573 2_545
Cl(1) H(4) 3.286 12_555
Cl(1) H(5) 3.164 12_555
Cl(1) H(6) 3.249 .
Cl(1) H(8) 3.454 12_655
Cl(1) H(10) 3.300 12_555
Cl(1) H(11) 3.037 .
O(1) H(1) 3.151 .
O(1) H(4) 3.317 .
O(1) H(4) 2.522 12_555
O(1) H(5) 2.985 12_555
O(1) H(6) 3.059 .
O(1) H(8) 3.288 12_655
O(1) H(10) 3.412 .
O(1) H(10) 2.805 12_555
O(1) H(11) 2.522 .
O(1) H(12) 3.357 .
O(1) H(12) 2.871 12_555
O(2) H(2) 2.353 12_545
O(2) H(3) 3.435 .
O(2) H(6) 2.861 .
O(2) H(7) 3.577 .
O(3) H(4) 2.756 2_545
O(3) H(5) 3.140 12_555
O(3) H(6) 3.245 .
O(3) H(7) 2.982 .
O(3) H(8) 2.955 2_555
O(3) H(9) 3.097 2_555
O(3) H(10) 2.639 12_555
O(3) H(11) 2.443 .
O(3) H(12) 3.538 .
O(3) H(12) 3.244 12_555
O(4) H(1) 2.973 2_545
O(4) H(4) 3.522 2_545
O(4) H(4) 2.957 12_555
O(4) H(5) 2.706 12_555
O(4) H(7) 2.684 11_655
O(4) H(8) 3.025 12_655
N(1) H(8) 3.492 12_655
N(2) H(1) 1.937 12_445
N(2) H(3) 3.439 12_445
N(2) H(4) 3.538 1_445
N(3) H(3) 2.477 1_455
N(3) H(3) 2.477 12_445
C(2) H(12) 3.396 12_555
C(5) H(8) 3.571 1_665
C(6) H(10) 3.178 .
C(6) H(12) 3.149 12_555
C(7) H(12) 3.164 12_555
C(8) H(10) 3.503 .
C(8) H(11) 2.995 .
C(8) H(12) 2.731 12_555
C(9) H(1) 2.885 12_445
C(9) H(7) 3.535 12_545
C(9) H(11) 3.195 .
C(9) H(12) 3.196 12_555
C(10) H(1) 2.834 12_445
C(10) H(4) 3.241 1_445
C(11) H(10) 3.032 7_555
C(11) H(12) 3.346 6_554
C(12) H(3) 3.528 1_455
C(12) H(3) 3.529 12_445
C(12) H(9) 3.173 2_555
C(12) H(9) 3.170 7_555
C(13) H(9) 2.964 2_555
C(13) H(9) 2.962 7_555
H(1) O(1) 3.151 .
H(1) O(4) 2.973 6_664
H(1) N(2) 1.937 12_655
H(1) C(9) 2.885 12_655
H(1) C(10) 2.834 12_655
H(1) H(4) 3.494 12_555
H(1) H(7) 2.951 12_655
H(1) H(8) 2.871 12_655
H(2) O(2) 2.353 12_545
H(3) O(2) 3.435 .
H(3) N(2) 3.439 12_655
H(3) N(3) 2.477 1_655
H(3) C(12) 3.528 1_655
H(3) H(3) 2.769 12_545
H(4) Cl(1) 3.573 6_664
H(4) Cl(1) 3.286 12_555
H(4) O(1) 3.317 .
H(4) O(1) 2.522 12_555
H(4) O(3) 2.756 6_664
H(4) O(4) 3.522 6_664
H(4) O(4) 2.957 12_555
H(4) N(2) 3.538 1_665
H(4) C(10) 3.241 1_665
H(4) H(1) 3.494 12_555
H(4) H(4) 3.402 12_555
H(4) H(8) 2.662 1_665
H(5) Cl(1) 3.164 12_555
H(5) O(1) 2.985 12_555
H(5) O(3) 3.140 12_555
H(5) O(4) 2.706 12_555
H(5) H(7) 3.151 6_664
H(5) H(10) 2.819 .
H(5) H(11) 3.441 12_555
H(5) H(12) 3.049 12_555
H(6) Cl(1) 3.249 .
H(6) O(1) 3.059 .
H(6) O(2) 2.861 .
H(6) O(3) 3.245 .
H(6) H(10) 3.546 .
H(6) H(11) 2.870 .
H(6) H(12) 2.724 12_555
H(7) O(2) 3.577 .
H(7) O(3) 2.982 .
H(7) O(4) 2.684 11_545
H(7) C(9) 3.535 12_545
H(7) H(1) 2.951 12_445
H(7) H(5) 3.151 2_545
H(7) H(11) 3.201 .
H(7) H(12) 3.462 12_555
H(8) Cl(1) 3.454 12_445
H(8) O(1) 3.288 12_445
H(8) O(3) 2.955 6_554
H(8) O(4) 3.025 12_445
H(8) N(1) 3.492 12_445
H(8) C(5) 3.571 1_445
H(8) H(1) 2.871 12_445
H(8) H(4) 2.662 1_445
H(9) O(3) 3.097 6_554
H(9) C(12) 3.173 6_554
H(9) C(13) 2.964 6_554
H(9) H(10) 2.151 7_555
H(9) H(11) 2.919 6_554
H(9) H(11) 3.355 7_555
H(9) H(12) 2.449 6_554
H(10) Cl(1) 3.300 12_555
H(10) O(1) 3.412 .
H(10) O(1) 2.805 12_555
H(10) O(3) 2.639 12_555
H(10) C(6) 3.178 .
H(10) C(8) 3.503 .
H(10) C(11) 3.032 7_555
H(10) H(5) 2.819 .
H(10) H(6) 3.546 .
H(10) H(9) 2.151 7_555
H(11) Cl(1) 3.037 .
H(11) O(1) 2.522 .
H(11) O(3) 2.443 .
H(11) C(8) 2.995 .
H(11) C(9) 3.195 .
H(11) H(5) 3.441 12_555
H(11) H(6) 2.870 .
H(11) H(7) 3.201 .
H(11) H(9) 2.919 2_555
H(11) H(9) 3.355 7_555
H(12) O(1) 3.357 .
H(12) O(1) 2.871 12_555
H(12) O(3) 3.538 .
H(12) O(3) 3.244 12_555
H(12) C(2) 3.396 12_555
H(12) C(6) 3.149 12_555
H(12) C(7) 3.164 12_555
H(12) C(8) 2.731 12_555
H(12) C(9) 3.196 12_555
H(12) C(11) 3.346 2_555
H(12) H(5) 3.049 12_555
H(12) H(6) 2.724 12_555
H(12) H(7) 3.462 12_555
H(12) H(9) 2.449 2_555
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_3
_geom_torsion_site_symmetry_4
C(4) N(1) C(5) C(6) -0.9(5) . . .
C(5) N(1) C(4) C(3) 0.3(5) . . .
C(9) N(2) C(10) C(11) -2.1(7) . . .
C(10) N(2) C(9) C(8) 2.4(7) . . .
C(2) C(1) C(2) C(3) -43.4(3) . 7_555 7_555
C(2) C(1) C(2) C(6) 137.3(3) . 7_555 7_555
C(2) C(1) C(2) C(3) -43.4(2) 7_555 . .
C(2) C(1) C(2) C(6) 137.3(2) 7_555 . .
C(2) C(1) C(7) C(8) -14.1(4) . . .
C(2) C(1) C(7) C(11) 164.8(3) . . .
C(7) C(1) C(2) C(3) 77.4(3) . . .
C(7) C(1) C(2) C(6) -101.9(3) . . .
C(2) C(1) C(7) C(8) 104.5(2) . 7_555 7_555
C(2) C(1) C(7) C(11) -76.7(3) . 7_555 7_555
C(7) C(1) C(2) C(3) -163.5(2) 7_555 . .
C(7) C(1) C(2) C(6) 17.2(4) 7_555 . .
C(2) C(1) C(7) C(8) 104.5(3) 7_555 . .
C(2) C(1) C(7) C(11) -76.7(4) 7_555 . .
C(7) C(1) C(2) C(3) -163.5(2) . 7_555 7_555
C(7) C(1) C(2) C(6) 17.2(4) . 7_555 7_555
C(2) C(1) C(7) C(8) -14.1(3) 7_555 7_555 7_555
C(2) C(1) C(7) C(11) 164.8(2) 7_555 7_555 7_555
C(7) C(1) C(2) C(3) 77.4(3) 7_555 7_555 7_555
C(7) C(1) C(2) C(6) -101.9(3) 7_555 7_555 7_555
C(7) C(1) C(7) C(8) -135.2(2) . 7_555 7_555
C(7) C(1) C(7) C(11) 43.7(2) . 7_555 7_555
C(7) C(1) C(7) C(8) -135.2(3) 7_555 . .
C(7) C(1) C(7) C(11) 43.7(3) 7_555 . .
C(1) C(2) C(3) C(4) 178.7(2) . . .
C(1) C(2) C(6) C(5) -179.3(2) . . .
C(3) C(2) C(6) C(5) 1.4(4) . . .
C(6) C(2) C(3) C(4) -2.0(4) . . .
C(2) C(3) C(4) N(1) 1.2(5) . . .
N(1) C(5) C(6) C(2) 0.1(3) . . .
C(1) C(7) C(8) C(9) 177.2(3) . . .
C(1) C(7) C(11) C(10) -176.9(3) . . .
C(8) C(7) C(11) C(10) 2.0(6) . . .
C(11) C(7) C(8) C(9) -1.7(6) . . .
C(7) C(8) C(9) N(2) -0.5(7) . . .
N(2) C(10) C(11) C(7) -0.1(5) . . .
