#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007102.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007102
loop_
_publ_author_name
'Carlo Castellari'
'Stefano Ottani'
_publ_section_title
;
 Stereochemistry of Anti-Inflammatory Drugs. VI. Piperazinium
 2-(2,6-Dichlorophenylamino)phenylacetate Dihydrate,
 (H₂PZ)D₂.2H₂O
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              415
_journal_page_last               417
_journal_paper_doi               10.1107/S010827019701490X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C4 H12 N2 2+ , 2C14 H10 Cl2 N O2 1- , 2H2 O'
_chemical_formula_moiety
'C4 H12 N2 2+ , (C14 H10 Cl2 N O2)2 1- , 2H2 O'
_chemical_formula_sum            'C32 H36 Cl4 N4 O6'
_chemical_formula_weight         714.45
_chemical_name_systematic
;
 Piperazinium (2,6-dichlorophenylamino)phenylacetate  dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                104.46(2)
_cell_angle_beta                 93.79(2)
_cell_angle_gamma                90.30(2)
_cell_formula_units_Z            2
_cell_length_a                   8.897(2)
_cell_length_b                   11.242(4)
_cell_length_c                   17.13(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      6
_cell_volume                     1655(2)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'XPMA-97 (Zsolnai, 1997)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'ENRAF NONIUS CAD4 diffractometer'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8212
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      1.44
_exptl_crystal_density_method
'flotation in a mixture of 1-bromo-2-chloroethane and p-xylene'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7943
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_obs          .0409
_refine_ls_shift/esd_max         '0.655 for H17A'
_refine_ls_shift/esd_mean        0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0445P)²+0.7629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1154
_refine_ls_wR_factor_obs         .0913
_reflns_number_observed          4559
_reflns_number_total             7950
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ln1032.cif
_cod_data_source_block           H2PZD2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.7629P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0445P)^2^+0.7629P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O3 .0848(3) .6142(2) .44830(13) .0652(6) Uani d D 1 . O
H17 .029(5) .538(3) .430(3) .126(8) Uiso d D 1 . H
H18 .025(4) .651(4) .492(2) .126(8) Uiso d D 1 . H
O3A .4115(3) .0855(3) .4107(2) .0875(8) Uani d D 1 . O
H17A .466(5) .151(3) .456(2) .126(8) Uiso d D 1 . H
H18A .511(4) .045(4) .403(3) .126(8) Uiso d D 1 . H
Cl1 .74460(8) 1.08390(7) .28049(4) .0522(2) Uani d D 1 . Cl
Cl2 .46804(8) .73934(6) .03312(4) .0495(2) Uani d D 1 . Cl
N1 .5441(2) .8646(2) .20915(13) .0398(5) Uani d D 1 . N
H1 .587(3) .879(2) .2509(14) .031(7) Uiso d D 1 . H
C1 .3880(2) .8498(2) .21379(13) .0333(5) Uani d D 1 . C
C2 .3382(3) .7725(2) .25942(13) .0355(5) Uani d D 1 . C
C3 .1833(3) .7547(3) .2612(2) .0461(6) Uani d D 1 . C
H2 .156(3) .700(2) .2918(15) .042(7) Uiso d . 1 . H
C4 .0807(3) .8113(3) .2199(2) .0518(7) Uani d D 1 . C
H3 -.023(3) .799(2) .2223(15) .046(7) Uiso d . 1 . H
C5 .1309(3) .8888(3) .1762(2) .0477(7) Uani d D 1 . C
H4 .062(3) .926(2) .1479(15) .039(7) Uiso d . 1 . H
C6 .2832(3) .9089(2) .17342(15) .0402(6) Uani d D 1 . C
H5 .321(3) .963(2) .1464(14) .033(6) Uiso d . 1 . H
C7 .6077(3) .9173(2) .15309(14) .0350(5) Uani d D 1 . C
C8 .7073(3) 1.0183(2) .17729(14) .0375(5) Uani d D 1 . C
C9 .7772(3) 1.0692(3) .1227(2) .0449(6) Uani d D 1 . C
H6 .845(3) 1.139(3) .1458(16) .050(8) Uiso d . 1 . H
C10 .7472(3) 1.0188(3) .0410(2) .0500(7) Uani d D 1 . C
H7 .795(4) 1.056(3) .0022(19) .071(10) Uiso d . 1 . H
C11 .6508(3) .9188(3) .0142(2) .0449(6) Uani d D 1 . C
H8 .620(3) .883(2) -.0421(17) .048(7) Uiso d . 1 . H
C12 .5835(3) .8687(2) .06952(14) .0386(5) Uani d D 1 . C
C13 .4470(3) .7036(2) .3020(2) .0398(6) Uani d D 1 . C
H9 .520(3) .664(2) .2643(16) .043(7) Uiso d . 1 . H
H10 .394(3) .638(3) .3174(17) .058(8) Uiso d . 1 . H
C14 .5320(3) .7791(2) .37842(14) .0385(5) Uani d D 1 . C
O1 .6067(2) .8715(2) .37532(10) .0477(4) Uani d D 1 . O
O2 .5275(3) .7442(2) .44128(12) .0808(8) Uani d D 1 . O
N2 .1415(2) .0667(2) .51520(13) .0362(4) Uani d D 1 . N
H11 .129(3) .117(3) .4813(19) .062(9) Uiso d . 1 . H
H12 .233(4) .083(3) .5427(18) .057(9) Uiso d . 1 . H
C15 .0222(3) .0951(3) .5733(2) .0416(6) Uani d D 1 . C
H13 .028(3) .177(3) .5985(17) .053(8) Uiso d . 1 . H
H14 .036(3) .047(3) .6107(16) .047(7) Uiso d . 1 . H
C16 .1319(3) -.0638(2) .4689(2) .0418(6) Uani d D 1 . C
H15 .157(3) -.113(3) .5082(17) .051(8) Uiso d . 1 . H
H16 .208(3) -.074(3) .4317(18) .059(9) Uiso d . 1 . H
Cl1A -.17376(8) .57527(7) .27937(4) .0539(2) Uani d D 1 . Cl
Cl2A .04040(8) .24009(6) .02970(4) .0488(2) Uani d D 1 . Cl
N1A .0098(2) .3609(2) .20650(13) .0385(5) Uani d D 1 . N
H1A -.022(3) .375(3) .2482(15) .050(9) Uiso d D 1 . H
C1A .1675(3) .3450(2) .20902(13) .0340(5) Uani d D 1 . C
C2A .2280(3) .2622(2) .25088(13) .0345(5) Uani d D 1 . C
C3A .3824(3) .2423(3) .2497(2) .0444(6) Uani d D 1 . C
H2A .421(3) .181(3) .2787(17) .059(8) Uiso d . 1 . H
C4A .4748(3) .3035(3) .2104(2) .0509(7) Uani d D 1 . C
H3A .573(3) .290(3) .2082(16) .051(8) Uiso d . 1 . H
C5A .4144(3) .3882(3) .1722(2) .0489(7) Uani d D 1 . C
H4A .473(3) .432(2) .1441(16) .045(7) Uiso d . 1 . H
C6A .2620(3) .4085(3) .1714(2) .0423(6) Uani d D 1 . C
H5A .221(3) .462(3) .1455(16) .046(8) Uiso d . 1 . H
C7A -.0669(3) .4141(2) .15127(14) .0345(5) Uani d D 1 . C
C8A -.1618(3) .5138(2) .17608(14) .0376(5) Uani d D 1 . C
C9A -.2446(3) .5647(3) .1220(2) .0460(6) Uani d D 1 . C
H6A -.301(3) .636(3) .1441(16) .053(8) Uiso d . 1 . H
C10A -.2358(3) .5171(3) .0406(2) .0494(7) Uani d D 1 . C
H7A -.288(3) .552(2) .0047(16) .047(7) Uiso d . 1 . H
C11A -.1461(3) .4191(3) .0130(2) .0442(6) Uani d D 1 . C
H8A -.140(3) .376(3) -.0416(19) .063(9) Uiso d . 1 . H
C12A -.0654(3) .3679(2) .06756(14) .0369(5) Uani d D 1 . C
C13A .1325(3) .1949(2) .29641(15) .0392(6) Uani d D 1 . C
H9A .192(3) .134(3) .3127(17) .054(8) Uiso d . 1 . H
H10A .040(3) .159(2) .2628(16) .047(7) Uiso d . 1 . H
C14A .0669(3) .2744(2) .37183(14) .0395(6) Uani d D 1 . C
O1A .0165(3) .3758(2) .37045(12) .0788(8) Uani d D 1 . O
O2A .0616(3) .2320(2) .43183(12) .0648(6) Uani d D 1 . O
N2A .3740(3) .5667(2) .47989(15) .0535(6) Uani d D 1 . N
H11A .257(5) .585(3) .470(2) .089(12) Uiso d . 1 . H
H12A .424(3) .627(3) .4625(17) .056(8) Uiso d . 1 . H
C15A .4261(4) .5752(3) .5666(2) .0607(8) Uani d D 1 . C
H13A .402(4) .657(4) .598(2) .095(12) Uiso d . 1 . H
H14A .359(4) .511(3) .5758(19) .068(10) Uiso d . 1 . H
C16A .4108(4) .4480(3) .4272(2) .0590(8) Uani d D 1 . C
H15A .379(3) .456(3) .3732(19) .063(9) Uiso d . 1 . H
H16A .349(4) .386(3) .443(2) .084(11) Uiso d . 1 . H
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H17 O3 H18 . . 98.(3) ?
H17A O3A H18A . . 87.(2) ?
C7 N1 C1 . . 124.1(2) ?
C7 N1 H1 . . 115.1(19) ?
C1 N1 H1 . . 111.9(18) ?
C6 C1 C2 . . 119.6(2) ?
C6 C1 N1 . . 121.8(2) ?
C2 C1 N1 . . 118.6(2) ?
C3 C2 C1 . . 118.2(2) ?
C3 C2 C13 . . 120.1(2) ?
C1 C2 C13 . . 121.5(2) ?
C4 C3 C2 . . 121.8(3) ?
C4 C3 H2 . . 123.5(16) ?
C2 C3 H2 . . 114.7(16) ?
C3 C4 C5 . . 119.5(3) ?
C3 C4 H3 . . 120.7(16) ?
C5 C4 H3 . . 119.8(16) ?
C4 C5 C6 . . 120.2(3) ?
C4 C5 H4 . . 119.4(16) ?
C6 C5 H4 . . 120.4(16) ?
C5 C6 C1 . . 120.7(3) ?
C5 C6 H5 . . 122.5(15) ?
C1 C6 H5 . . 116.8(15) ?
N1 C7 C8 . . 121.6(2) ?
N1 C7 C12 . . 122.6(2) ?
C8 C7 C12 . . 115.7(2) ?
C9 C8 C7 . . 122.8(2) ?
C9 C8 Cl1 . . 118.6(2) ?
C7 C8 Cl1 . . 118.6(2) ?
C10 C9 C8 . . 119.0(3) ?
C10 C9 H6 . . 124.8(16) ?
C8 C9 H6 . . 116.2(16) ?
C11 C10 C9 . . 120.4(3) ?
C11 C10 H7 . . 120.4(19) ?
C9 C10 H7 . . 119.2(19) ?
C10 C11 C12 . . 119.7(3) ?
C10 C11 H8 . . 124.3(16) ?
C12 C11 H8 . . 115.8(16) ?
C11 C12 C7 . . 122.4(2) ?
C11 C12 Cl2 . . 118.2(2) ?
C7 C12 Cl2 . . 119.4(2) ?
C2 C13 C14 . . 116.1(2) ?
C2 C13 H9 . . 108.9(15) ?
C14 C13 H9 . . 108.5(15) ?
C2 C13 H10 . . 110.1(17) ?
C14 C13 H10 . . 106.5(17) ?
H9 C13 H10 . . 106.(2) ?
O2 C14 O1 . . 122.2(2) y
O2 C14 C13 . . 118.5(2) ?
O1 C14 C13 . . 119.3(2) ?
C16 N2 C15 . . 111.2(2) y
C16 N2 H11 . . 110.3(19) ?
C15 N2 H11 . . 107.7(19) ?
C16 N2 H12 . . 109.3(18) ?
C15 N2 H12 . . 109.2(18) ?
H11 N2 H12 . . 109.(3) ?
N2 C15 C16 . 2_556 111.3(2) y
N2 C15 H13 . . 108.7(18) ?
C16 C15 H13 2_556 . 109.5(18) ?
N2 C15 H14 . . 108.7(16) ?
C16 C15 H14 2_556 . 107.6(16) ?
H13 C15 H14 . . 111.(2) ?
N2 C16 C15 . 2_556 110.6(2) ?
N2 C16 H15 . . 106.4(16) ?
C15 C16 H15 2_556 . 112.7(16) ?
N2 C16 H16 . . 106.2(18) ?
C15 C16 H16 2_556 . 111.9(18) ?
H15 C16 H16 . . 109.(2) ?
C7A N1A C1A . . 123.1(2) ?
C7A N1A H1A . . 115.(2) ?
C1A N1A H1A . . 114.(2) ?
C6A C1A C2A . . 119.8(2) ?
C6A C1A N1A . . 122.0(2) ?
C2A C1A N1A . . 118.2(2) ?
C3A C2A C1A . . 117.9(2) ?
C3A C2A C13A . . 119.7(2) ?
C1A C2A C13A . . 122.5(2) ?
C4A C3A C2A . . 121.8(3) ?
C4A C3A H2A . . 122.4(17) ?
C2A C3A H2A . . 115.7(17) ?
C5A C4A C3A . . 119.6(3) ?
C5A C4A H3A . . 117.8(18) ?
C3A C4A H3A . . 122.6(18) ?
C6A C5A C4A . . 119.8(3) ?
C6A C5A H4A . . 117.3(16) ?
C4A C5A H4A . . 122.8(16) ?
C5A C6A C1A . . 121.0(3) ?
C5A C6A H5A . . 120.7(17) ?
C1A C6A H5A . . 118.3(17) ?
N1A C7A C12A . . 123.2(2) ?
N1A C7A C8A . . 121.6(2) ?
C12A C7A C8A . . 115.0(2) ?
C9A C8A C7A . . 122.6(2) ?
C9A C8A Cl1A . . 119.3(2) ?
C7A C8A Cl1A . . 118.1(2) ?
C10A C9A C8A . . 119.7(3) ?
C10A C9A H6A . . 123.0(17) ?
C8A C9A H6A . . 117.1(17) ?
C11A C10A C9A . . 120.1(3) ?
C11A C10A H7A . . 119.8(17) ?
C9A C10A H7A . . 120.1(17) ?
C10A C11A C12A . . 119.6(3) ?
C10A C11A H8A . . 125.9(18) ?
C12A C11A H8A . . 114.2(18) ?
C11A C12A C7A . . 122.9(2) ?
C11A C12A Cl2A . . 117.9(2) ?
C7A C12A Cl2A . . 119.2(2) ?
C2A C13A C14A . . 115.7(2) ?
C2A C13A H9A . . 108.8(17) ?
C14A C13A H9A . . 107.6(17) ?
C2A C13A H10A . . 110.9(15) ?
C14A C13A H10A . . 102.0(15) ?
H9A C13A H10A . . 112.(2) ?
O1A C14A O2A . . 122.2(2) y
O1A C14A C13A . . 119.6(2) ?
O2A C14A C13A . . 118.2(2) ?
C16A N2A C15A . . 111.3(2) y
C16A N2A H11A . . 109.9(19) ?
C15A N2A H11A . . 115.2(19) ?
C16A N2A H12A . . 107.2(18) ?
C15A N2A H12A . . 108.9(18) ?
H11A N2A H12A . . 104.(3) ?
C16A C15A N2A 2_666 . 109.8(3) y
C16A C15A H13A 2_666 . 112.(2) ?
N2A C15A H13A . . 107.(2) ?
C16A C15A H14A 2_666 . 115.8(19) ?
N2A C15A H14A . . 98.2(19) ?
H13A C15A H14A . . 113.(3) ?
N2A C16A C15A . 2_666 111.6(3) ?
N2A C16A H15A . . 103.9(18) ?
C15A C16A H15A 2_666 . 110.4(18) ?
N2A C16A H16A . . 106.(2) ?
C15A C16A H16A 2_666 . 113.(2) ?
H15A C16A H16A . . 112.(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O3 H17 . .96(2) ?
O3 H18 . .95(2) ?
O3A H17A . 1.02(2) ?
O3A H18A . 1.00(2) ?
Cl1 C8 . 1.746(3) ?
Cl2 C12 . 1.734(3) ?
N1 C7 . 1.395(3) ?
N1 C1 . 1.408(3) ?
N1 H1 . .77(2) ?
C1 C6 . 1.393(3) ?
C1 C2 . 1.394(3) ?
C2 C3 . 1.395(3) ?
C2 C13 . 1.505(3) ?
C3 C4 . 1.373(4) ?
C3 H2 . .94(3) ?
C4 C5 . 1.373(4) ?
C4 H3 . .94(3) ?
C5 C6 . 1.378(4) ?
C5 H4 . .92(3) ?
C6 H5 . .93(2) ?
C7 C8 . 1.396(3) ?
C7 C12 . 1.400(4) ?
C8 C9 . 1.389(3) ?
C9 C10 . 1.379(4) ?
C9 H6 . .97(3) ?
C10 C11 . 1.375(4) ?
C10 H7 . .98(3) ?
C11 C12 . 1.382(4) ?
C11 H8 . .97(3) ?
C13 C14 . 1.520(3) ?
C13 H9 . .98(3) ?
C13 H10 . .97(3) ?
C14 O2 . 1.237(3) y
C14 O1 . 1.245(3) y
N2 C16 . 1.482(3) y
N2 C15 . 1.485(3) y
N2 H11 . .91(3) ?
N2 H12 . .91(3) ?
C15 C16 2_556 1.504(4) ?
C15 H13 . .91(3) ?
C15 H14 . .94(3) ?
C16 C15 2_556 1.504(4) y
C16 H15 . .99(3) ?
C16 H16 . .95(3) ?
Cl1A C8A . 1.742(3) ?
Cl2A C12A . 1.732(3) ?
N1A C7A . 1.385(3) ?
N1A C1A . 1.414(3) ?
N1A H1A . .77(2) ?
C1A C6A . 1.388(3) ?
C1A C2A . 1.399(3) ?
C2A C3A . 1.394(3) ?
C2A C13A . 1.509(3) ?
C3A C4A . 1.378(4) ?
C3A H2A . 1.00(3) ?
C4A C5A . 1.376(4) ?
C4A H3A . .89(3) ?
C5A C6A . 1.376(4) ?
C5A H4A . .95(3) ?
C6A H5A . .89(3) ?
C7A C12A . 1.399(4) ?
C7A C8A . 1.404(3) ?
C8A C9A . 1.380(4) ?
C9A C10A . 1.372(4) ?
C9A H6A . .95(3) ?
C10A C11A . 1.369(4) ?
C10A H7A . .91(3) ?
C11A C12A . 1.381(4) ?
C11A H8A . .94(3) ?
C13A C14A . 1.529(4) ?
C13A H9A . .95(3) ?
C13A H10A . 1.00(3) ?
C14A O1A . 1.231(3) y
C14A O2A . 1.240(3) y
N2A C16A . 1.465(4) y
N2A C15A . 1.507(4) y
N2A H11A . 1.07(4) ?
N2A H12A . .93(3) ?
C15A C16A 2_666 1.477(5) y
C15A H13A . .98(4) ?
C15A H14A . .98(3) ?
C16A C15A 2_666 1.477(5) ?
C16A H15A . .97(3) ?
C16A H16A . .99(4) ?
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_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 N1 C1 C6 . -13.3(4) ?
C7 N1 C1 C2 . 166.0(2) ?
C6 C1 C2 C3 . 1.6(3) ?
N1 C1 C2 C3 . -177.6(2) ?
C6 C1 C2 C13 . 178.1(2) ?
N1 C1 C2 C13 . -1.1(3) ?
C1 C2 C3 C4 . -0.3(4) ?
C13 C2 C3 C4 . -176.8(2) ?
C2 C3 C4 C5 . -0.8(4) ?
C3 C4 C5 C6 . 0.4(4) ?
C4 C5 C6 C1 . 0.9(4) ?
C2 C1 C6 C5 . -2.0(4) ?
N1 C1 C6 C5 . 177.3(2) ?
C1 N1 C7 C8 . 123.9(3) ?
C1 N1 C7 C12 . -60.0(3) ?
N1 C7 C8 C9 . 177.1(2) ?
C12 C7 C8 C9 . 0.8(3) ?
N1 C7 C8 Cl1 . -3.3(3) ?
C12 C7 C8 Cl1 . -179.6(2) ?
C7 C8 C9 C10 . 0.3(4) ?
Cl1 C8 C9 C10 . -179.3(2) ?
C8 C9 C10 C11 . -0.8(4) ?
C9 C10 C11 C12 . 0.2(4) ?
C10 C11 C12 C7 . 1.0(4) ?
C10 C11 C12 Cl2 . -177.7(2) ?
N1 C7 C12 C11 . -177.8(2) ?
C8 C7 C12 C11 . -1.4(4) ?
N1 C7 C12 Cl2 . 1.0(3) ?
C8 C7 C12 Cl2 . 177.3(2) ?
C3 C2 C13 C14 . -108.4(3) ?
C1 C2 C13 C14 . 75.2(3) ?
C2 C13 C14 O2 . 126.5(3) ?
C2 C13 C14 O1 . -55.4(3) ?
C16 N2 C15 C16 2_556 -56.2(3) y
C15 N2 C16 C15 2_556 55.8(3) ?
C7A N1A C1A C6A . 17.0(4) ?
C7A N1A C1A C2A . -162.9(2) ?
C6A C1A C2A C3A . -3.1(3) ?
N1A C1A C2A C3A . 176.8(2) ?
C6A C1A C2A C13A . 177.0(2) ?
N1A C1A C2A C13A . -3.1(3) ?
C1A C2A C3A C4A . 1.5(4) ?
C13A C2A C3A C4A . -178.6(2) ?
C2A C3A C4A C5A . 0.9(4) ?
C3A C4A C5A C6A . -1.8(4) ?
C4A C5A C6A C1A . 0.3(4) ?
C2A C1A C6A C5A . 2.2(4) ?
N1A C1A C6A C5A . -177.6(2) ?
C1A N1A C7A C12A . 58.7(3) ?
C1A N1A C7A C8A . -126.2(3) ?
N1A C7A C8A C9A . -177.0(2) ?
C12A C7A C8A C9A . -1.5(3) ?
N1A C7A C8A Cl1A . 3.3(3) ?
C12A C7A C8A Cl1A . 178.7(2) ?
C7A C8A C9A C10A . 0.2(4) ?
Cl1A C8A C9A C10A . 179.9(2) ?
C8A C9A C10A C11A . 0.5(4) ?
C9A C10A C11A C12A . 0.4(4) ?
C10A C11A C12A C7A . -2.0(4) ?
C10A C11A C12A Cl2A . 177.4(2) ?
N1A C7A C12A C11A . 177.8(2) ?
C8A C7A C12A C11A . 2.5(3) ?
N1A C7A C12A Cl2A . -1.5(3) ?
C8A C7A C12A Cl2A . -176.9(2) ?
C3A C2A C13A C14A . 111.8(3) ?
C1A C2A C13A C14A . -68.3(3) ?
C2A C13A C14A O1A . 41.0(4) ?
C2A C13A C14A O2A . -141.5(3) ?
C16A N2A C15A C16A 2_666 55.9(4) y
C15A N2A C16A C15A 2_666 -57.0(4) ?
