#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/56/2205633.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_2205633
loop_
_publ_author_name
'Light, Mark E.'
'Gale, Philip A.'
'Navakhun, Korakot'
_publ_section_title
;1,4-Phenylene-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxamide)
 bis(tetrabutylammonium chloride) acetonitrile disolvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1300
_journal_page_last               o1301
_journal_paper_doi               10.1107/S1600536805010688
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety
'C30 H20 N6 O4 Cl4, 2C16 H36 N 1+, 2Cl 1- , 2C2 H3 N'
_chemical_formula_sum            'C66 H98 Cl6 N10 O4'
_chemical_formula_weight         1308.24
_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                 93.5560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5720(2)
_cell_length_b                   21.1088(5)
_cell_length_c                   19.3520(6)
_cell_measurement_reflns_used    35384
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.91
_cell_volume                     3494.90(16)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker-Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13653
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.702
_refine_diff_density_min         -1.054
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7107
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0596
_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)+(0.0389P)²+4.3109P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                4902
_reflns_number_total             7107
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ac6167.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205633
_cod_database_fobs_code          2205633
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cl1 0.16835(9) 0.70673(4) 0.60764(4) 0.0322(2) Uani d . 1 . . Cl
Cl2 0.38459(10) 0.57889(4) 0.64814(4) 0.0336(2) Uani d . 1 . . Cl
Cl3 0.18791(9) 0.69400(4) 0.95662(4) 0.0282(2) Uani d . 1 . . Cl
N1 0.0570(3) 0.78167(12) 0.82639(13) 0.0269(6) Uani d . 1 . . N
H91 0.1008 0.7571 0.8588 0.032 Uiso calc R 1 . . H
N2 0.2000(3) 0.66144(12) 0.80256(13) 0.0253(6) Uani d . 1 . . N
H92 0.1828 0.6667 0.8465 0.030 Uiso calc R 1 . . H
N3 0.3598(3) 0.57156(13) 0.89035(13) 0.0299(6) Uani d . 1 . . N
H93 0.3070 0.6047 0.9037 0.036 Uiso calc R 1 . . H
O1 -0.0100(3) 0.78668(13) 0.71095(13) 0.0488(7) Uani d . 1 . . O
O2 0.4268(3) 0.51780(11) 0.79409(12) 0.0354(6) Uani d . 1 . . O
C1 -0.1002(4) 0.87948(16) 0.80754(19) 0.0338(8) Uani d . 1 . . C
H1 -0.1308 0.8677 0.7613 0.041 Uiso calc R 1 . . H
C2 -0.1505(4) 0.93640(17) 0.8346(2) 0.0385(9) Uani d . 1 . . C
H2 -0.2162 0.9635 0.8064 0.046 Uiso calc R 1 . . H
C3 -0.1069(4) 0.95440(17) 0.90160(19) 0.0386(9) Uani d . 1 . . C
H3 -0.1404 0.9938 0.9191 0.046 Uiso calc R 1 . . H
C4 -0.0142(4) 0.91450(18) 0.94291(19) 0.0398(9) Uani d . 1 . . C
H4 0.0150 0.9263 0.9893 0.048 Uiso calc R 1 . . H
C5 0.0367(4) 0.85722(16) 0.91719(18) 0.0326(8) Uani d . 1 . . C
H5 0.0999 0.8298 0.9460 0.039 Uiso calc R 1 . . H
C6 -0.0048(3) 0.84006(15) 0.84902(17) 0.0268(7) Uani d . 1 . . C
C7 0.0562(4) 0.75944(16) 0.76053(17) 0.0291(7) Uani d . 1 . . C
C8 0.1449(3) 0.70049(15) 0.75015(16) 0.0259(7) Uani d . 1 . . C
C9 0.1974(3) 0.67619(15) 0.68946(16) 0.0251(7) Uani d . 1 . . C
C10 0.2860(3) 0.62214(15) 0.70655(16) 0.0248(7) Uani d . 1 . . C
C11 0.2856(3) 0.61305(15) 0.77710(16) 0.0249(7) Uani d . 1 . . C
C12 0.3633(4) 0.56283(15) 0.82090(16) 0.0268(7) Uani d . 1 . . C
C13 0.3841(4) 0.54326(15) 1.01052(17) 0.0287(7) Uani d . 1 . . C
H13 0.3042 0.5733 1.0178 0.034 Uiso calc R 1 . . H
C14 0.4311(4) 0.53353(14) 0.94363(16) 0.0254(7) Uani d . 1 . . C
C15 0.5488(4) 0.48980(15) 0.93349(17) 0.0276(7) Uani d . 1 . . C
H15 0.5830 0.4827 0.8884 0.033 Uiso calc R 1 . . H
N4 0.6730(3) 0.78866(15) 0.53584(13) 0.0369(7) Uani d D 1 . . N
C16 0.6876(4) 0.71763(18) 0.53514(19) 0.0428(10) Uani d D 1 A . C
H16A 0.7130 0.7029 0.5831 0.051 Uiso calc R 1 . . H
H16B 0.7763 0.7061 0.5073 0.051 Uiso calc R 1 . . H
C17 0.5423(4) 0.68249(18) 0.5063(2) 0.0448(10) Uani d D 1 . . C
H17A 0.4625 0.6827 0.5411 0.054 Uiso calc R 1 A . H
H17B 0.4981 0.7047 0.4645 0.054 Uiso calc R 1 . . H
C18 0.5802(5) 0.6145(2) 0.4878(2) 0.0587(12) Uani d D 1 A . C
H18A 0.6625 0.6145 0.4541 0.070 Uiso calc R 1 . . H
H18B 0.6223 0.5923 0.5300 0.070 Uiso calc R 1 . . H
C19 0.4393(5) 0.5784(2) 0.4572(2) 0.0608(12) Uani d D 1 . . C
H19A 0.3608 0.5750 0.4918 0.091 Uiso calc R 1 A . H
H19B 0.4716 0.5359 0.4437 0.091 Uiso calc R 1 . . H
H19C 0.3945 0.6010 0.4164 0.091 Uiso calc R 1 . . H
C20A 0.630(3) 0.8185(17) 0.4688(7) 0.0422(16) Uani d PDU 0.33 A 1 C
H20A 0.6117 0.8639 0.4779 0.051 Uiso calc PR 0.33 A 1 H
H20B 0.5279 0.8003 0.4521 0.051 Uiso calc PR 0.33 A 1 H
C21A 0.7378(10) 0.8148(5) 0.4082(4) 0.0301(12) Uani d PDU 0.33 A 1 C
H21A 0.8400 0.8342 0.4224 0.036 Uiso calc PR 0.33 A 1 H
H21B 0.7561 0.7699 0.3966 0.036 Uiso calc PR 0.33 A 1 H
C22A 0.6656(11) 0.8494(5) 0.3439(3) 0.0382(13) Uani d PDU 0.33 A 1 C
H22A 0.5558 0.8356 0.3349 0.046 Uiso calc PR 0.33 A 1 H
H22B 0.6654 0.8956 0.3528 0.046 Uiso calc PR 0.33 A 1 H
C23A 0.7577(14) 0.8357(6) 0.2797(4) 0.0549(15) Uani d PDU 0.33 A 1 C
H23A 0.8626 0.8540 0.2863 0.082 Uiso calc PR 0.33 A 1 H
H23B 0.7031 0.8546 0.2387 0.082 Uiso calc PR 0.33 A 1 H
H23C 0.7659 0.7898 0.2733 0.082 Uiso calc PR 0.33 A 1 H
C20B 0.6322(15) 0.8116(7) 0.4628(3) 0.0422(16) Uani d PDU 0.67 A 2 C
H20C 0.6492 0.8580 0.4613 0.051 Uiso calc PR 0.67 A 2 H
H20D 0.5196 0.8038 0.4516 0.051 Uiso calc PR 0.67 A 2 H
C21B 0.7262(6) 0.7803(2) 0.4067(2) 0.0301(12) Uani d PDU 0.67 A 2 C
H21C 0.8386 0.7803 0.4219 0.036 Uiso calc PR 0.67 A 2 H
H21D 0.6922 0.7357 0.4004 0.036 Uiso calc PR 0.67 A 2 H
C22B 0.7025(6) 0.8158(2) 0.33735(16) 0.0382(13) Uani d PDU 0.67 A 2 C
H22C 0.7477 0.7906 0.3004 0.046 Uiso calc PR 0.67 A 2 H
H22D 0.5893 0.8209 0.3253 0.046 Uiso calc PR 0.67 A 2 H
C23B 0.7807(7) 0.8815(2) 0.3413(3) 0.0549(15) Uani d PDU 0.67 A 2 C
H23D 0.7279 0.9082 0.3741 0.082 Uiso calc PR 0.67 A 2 H
H23E 0.7729 0.9012 0.2954 0.082 Uiso calc PR 0.67 A 2 H
H23F 0.8910 0.8768 0.3570 0.082 Uiso calc PR 0.67 A 2 H
C24 0.8284(4) 0.81522(18) 0.56291(18) 0.0407(9) Uani d D 1 A . C
H24A 0.9060 0.8069 0.5282 0.049 Uiso calc R 1 . . H
H24B 0.8627 0.7919 0.6055 0.049 Uiso calc R 1 . . H
C25 0.8304(4) 0.8857(2) 0.5793(2) 0.0481(11) Uani d D 1 . . C
H25A 0.7668 0.8938 0.6194 0.058 Uiso calc R 1 A . H
H25B 0.7831 0.9094 0.5391 0.058 Uiso calc R 1 . . H
C26 0.9971(4) 0.9094(2) 0.5959(2) 0.0523(11) Uani d D 1 A . C
H26A 1.0439 0.8854 0.6360 0.063 Uiso calc R 1 . . H
H26B 1.0603 0.9008 0.5559 0.063 Uiso calc R 1 . . H
C27 1.0042(5) 0.9796(2) 0.6125(3) 0.0670(14) Uani d D 1 . . C
H27A 0.9553 1.0036 0.5736 0.101 Uiso calc R 1 A . H
H27B 1.1136 0.9927 0.6203 0.101 Uiso calc R 1 . . H
H27C 0.9484 0.9879 0.6542 0.101 Uiso calc R 1 . . H
C28 0.5439(4) 0.80920(18) 0.58037(17) 0.0355(8) Uani d D 1 A . C
H28A 0.4446 0.7908 0.5607 0.043 Uiso calc R 1 . . H
H28B 0.5342 0.8559 0.5771 0.043 Uiso calc R 1 . . H
C29 0.5623(4) 0.79135(17) 0.65683(17) 0.0345(8) Uani d D 1 . . C
H29A 0.6707 0.8000 0.6751 0.041 Uiso calc R 1 A . H
H29B 0.5414 0.7456 0.6624 0.041 Uiso calc R 1 . . H
C30 0.4476(4) 0.83005(18) 0.69701(18) 0.0394(9) Uani d D 1 A . C
H30A 0.4691 0.8757 0.6906 0.047 Uiso calc R 1 . . H
H30B 0.3399 0.8216 0.6778 0.047 Uiso calc R 1 . . H
C31 0.4579(5) 0.8149(2) 0.77423(19) 0.0489(10) Uani d D 1 . . C
H31A 0.4398 0.7695 0.7809 0.073 Uiso calc R 1 A . H
H31B 0.3786 0.8392 0.7971 0.073 Uiso calc R 1 . . H
H31C 0.5620 0.8261 0.7943 0.073 Uiso calc R 1 . . H
N5 0.1513(5) 0.4085(2) 0.3604(2) 0.0760(8) Uani d . 1 . . N
C32 0.1877(6) 0.4529(3) 0.3326(3) 0.0760(8) Uani d . 1 . . C
C33 0.2353(6) 0.5087(3) 0.2980(3) 0.0760(8) Uani d . 1 . . C
H33A 0.2260 0.5454 0.3285 0.114 Uiso calc R 1 . . H
H33B 0.1684 0.5149 0.2556 0.114 Uiso calc R 1 . . H
H33C 0.3442 0.5042 0.2861 0.114 Uiso calc R 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'
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_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
C7 N1 C6 . 127.5(3) no
C11 N2 C8 . 110.6(3) no
C12 N3 C14 . 127.5(3) no
C6 C1 C2 . 119.1(3) no
C3 C2 C1 . 121.3(3) no
C2 C3 C4 . 119.3(3) no
C3 C4 C5 . 120.5(3) no
C4 C5 C6 . 119.9(3) no
C1 C6 C5 . 119.9(3) no
C1 C6 N1 . 124.0(3) no
C5 C6 N1 . 116.0(3) no
O1 C7 N1 . 123.2(3) no
O1 C7 C8 . 120.3(3) no
N1 C7 C8 . 116.5(3) no
N2 C8 C9 . 106.9(3) no
N2 C8 C7 . 124.3(3) no
C9 C8 C7 . 128.7(3) no
C8 C9 C10 . 107.6(3) no
C8 C9 Cl1 . 127.5(2) no
C10 C9 Cl1 . 124.8(2) no
C11 C10 C9 . 108.2(3) no
C11 C10 Cl2 . 127.6(2) no
C9 C10 Cl2 . 124.1(2) no
N2 C11 C10 . 106.7(3) no
N2 C11 C12 . 123.9(3) no
C10 C11 C12 . 129.4(3) no
O2 C12 N3 . 124.2(3) no
O2 C12 C11 . 120.4(3) no
N3 C12 C11 . 115.4(3) no
C15 C13 C14 3_667 121.5(3) no
C15 C14 C13 . 118.9(3) no
C15 C14 N3 . 123.9(3) no
C13 C14 N3 . 117.1(3) no
C13 C15 C14 3_667 119.6(3) no
C20A N4 C16 . 115.8(15) no
C20A N4 C24 . 108.5(15) no
C16 N4 C24 . 107.6(3) no
C20A N4 C28 . 103.2(5) no
C16 N4 C28 . 110.8(3) no
C24 N4 C28 . 111.0(3) no
C16 N4 C20B . 109.0(6) no
C24 N4 C20B . 110.7(7) no
C28 N4 C20B . 107.8(3) no
N4 C16 C17 . 115.0(3) no
C18 C17 C16 . 111.4(3) no
C19 C18 C17 . 112.9(3) no
N4 C20A C21A . 121.4(7) no
C22A C21A C20A . 111.18(11) no
C23A C22A C21A . 111.22(11) no
N4 C20B C21B . 114.8(4) no
C22B C21B C20B . 111.06(10) no
C23B C22B C21B . 111.19(10) no
N4 C24 C25 . 115.8(3) no
C24 C25 C26 . 111.2(3) no
C27 C26 C25 . 112.9(3) no
N4 C28 C29 . 116.6(3) no
C28 C29 C30 . 109.3(3) no
C31 C30 C29 . 112.7(3) no
N5 C32 C33 . 179.3(6) no
C7 N1 H91 . 116.3 no
C6 N1 H91 . 116.3 no
C11 N2 H92 . 124.7 no
C8 N2 H92 . 124.7 no
C12 N3 H93 . 116.3 no
C14 N3 H93 . 116.3 no
C6 C1 H1 . 120.4 no
C2 C1 H1 . 120.4 no
C3 C2 H2 . 119.4 no
C1 C2 H2 . 119.4 no
C4 C3 H3 . 120.4 no
C2 C3 H3 . 120.4 no
C3 C4 H4 . 119.8 no
C5 C4 H4 . 119.8 no
C4 C5 H5 . 120.0 no
C6 C5 H5 . 120.0 no
C15 C13 H13 3_667 119.2 no
C14 C13 H13 . 119.2 no
C13 C15 H15 3_667 120.2 no
C14 C15 H15 . 120.2 no
N4 C16 H16A . 108.5 no
C17 C16 H16A . 108.5 no
N4 C16 H16B . 108.5 no
C17 C16 H16B . 108.5 no
H16A C16 H16B . 107.5 no
C18 C17 H17A . 109.4 no
C16 C17 H17A . 109.4 no
C18 C17 H17B . 109.4 no
C16 C17 H17B . 109.4 no
H17A C17 H17B . 108.0 no
C19 C18 H18A . 109.0 no
C17 C18 H18A . 109.0 no
C19 C18 H18B . 109.0 no
C17 C18 H18B . 109.0 no
H18A C18 H18B . 107.8 no
C18 C19 H19A . 109.5 no
C18 C19 H19B . 109.5 no
H19A C19 H19B . 109.5 no
C18 C19 H19C . 109.5 no
H19A C19 H19C . 109.5 no
H19B C19 H19C . 109.5 no
N4 C20A H20A . 107.0 no
C21A C20A H20A . 107.0 no
N4 C20A H20B . 107.0 no
C21A C20A H20B . 107.0 no
H20A C20A H20B . 106.7 no
C22A C21A H21A . 109.4 no
C20A C21A H21A . 109.4 no
C22A C21A H21B . 109.4 no
C20A C21A H21B . 109.4 no
H21A C21A H21B . 108.0 no
C23A C22A H22A . 109.4 no
C21A C22A H22A . 109.4 no
C23A C22A H22B . 109.4 no
C21A C22A H22B . 109.4 no
H22A C22A H22B . 108.0 no
N4 C20B H20C . 108.6 no
C21B C20B H20C . 108.6 no
N4 C20B H20D . 108.6 no
C21B C20B H20D . 108.6 no
H20C C20B H20D . 107.5 no
C22B C21B H21C . 109.4 no
C20B C21B H21C . 109.4 no
C22B C21B H21D . 109.4 no
C20B C21B H21D . 109.4 no
H21C C21B H21D . 108.0 no
C23B C22B H22C . 109.4 no
C21B C22B H22C . 109.4 no
C23B C22B H22D . 109.4 no
C21B C22B H22D . 109.4 no
H22C C22B H22D . 108.0 no
C22B C23B H23D . 109.5 no
C22B C23B H23E . 109.5 no
H23D C23B H23E . 109.5 no
C22B C23B H23F . 109.5 no
H23D C23B H23F . 109.5 no
H23E C23B H23F . 109.5 no
N4 C24 H24A . 108.3 no
C25 C24 H24A . 108.3 no
N4 C24 H24B . 108.3 no
C25 C24 H24B . 108.3 no
H24A C24 H24B . 107.4 no
C24 C25 H25A . 109.4 no
C26 C25 H25A . 109.4 no
C24 C25 H25B . 109.4 no
C26 C25 H25B . 109.4 no
H25A C25 H25B . 108.0 no
C27 C26 H26A . 109.0 no
C25 C26 H26A . 109.0 no
C27 C26 H26B . 109.0 no
C25 C26 H26B . 109.0 no
H26A C26 H26B . 107.8 no
C26 C27 H27A . 109.5 no
C26 C27 H27B . 109.5 no
H27A C27 H27B . 109.5 no
C26 C27 H27C . 109.5 no
H27A C27 H27C . 109.5 no
H27B C27 H27C . 109.5 no
N4 C28 H28A . 108.1 no
C29 C28 H28A . 108.1 no
N4 C28 H28B . 108.1 no
C29 C28 H28B . 108.1 no
H28A C28 H28B . 107.3 no
C28 C29 H29A . 109.8 no
C30 C29 H29A . 109.8 no
C28 C29 H29B . 109.8 no
C30 C29 H29B . 109.8 no
H29A C29 H29B . 108.3 no
C31 C30 H30A . 109.0 no
C29 C30 H30A . 109.0 no
C31 C30 H30B . 109.0 no
C29 C30 H30B . 109.0 no
H30A C30 H30B . 107.8 no
C30 C31 H31A . 109.5 no
C30 C31 H31B . 109.5 no
H31A C31 H31B . 109.5 no
C30 C31 H31C . 109.5 no
H31A C31 H31C . 109.5 no
H31B C31 H31C . 109.5 no
C32 C33 H33A . 109.5 no
C32 C33 H33B . 109.5 no
H33A C33 H33B . 109.5 no
C32 C33 H33C . 109.5 no
H33A C33 H33C . 109.5 no
H33B C33 H33C . 109.5 no
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
Cl1 C9 . 1.713(3) no
Cl2 C10 . 1.716(3) no
N1 C7 . 1.358(4) no
N1 C6 . 1.421(4) no
N2 C11 . 1.367(4) no
N2 C8 . 1.368(4) no
N3 C12 . 1.359(4) no
N3 C14 . 1.416(4) no
O1 C7 . 1.227(4) no
O2 C12 . 1.226(4) no
C1 C6 . 1.387(4) no
C1 C2 . 1.390(5) no
C2 C3 . 1.381(5) no
C3 C4 . 1.379(5) no
C4 C5 . 1.388(5) no
C5 C6 . 1.393(5) no
C7 C8 . 1.478(4) no
C8 C9 . 1.382(4) no
C9 C10 . 1.399(4) no
C10 C11 . 1.379(4) no
C11 C12 . 1.489(4) no
C13 C15 3_667 1.384(4) no
C13 C14 . 1.395(4) no
C14 C15 . 1.390(4) no
C15 C13 3_667 1.384(4) no
N4 C20A . 1.469(8) no
N4 C16 . 1.505(4) no
N4 C24 . 1.508(4) no
N4 C28 . 1.508(4) no
N4 C20B . 1.514(5) no
C16 C17 . 1.525(5) no
C17 C18 . 1.519(5) no
C18 C19 . 1.517(5) no
C20A C21A . 1.5399(11) no
C21A C22A . 1.5398(11) no
C22A C23A . 1.5396(11) no
C20B C21B . 1.5405(11) no
C21B C22B . 1.5403(10) no
C22B C23B . 1.5393(11) no
C24 C25 . 1.522(5) no
C25 C26 . 1.529(5) no
C26 C27 . 1.518(5) no
C28 C29 . 1.525(4) no
C29 C30 . 1.528(5) no
C30 C31 . 1.526(5) no
N5 C32 . 1.135(6) no
C32 C33 . 1.427(7) no
N1 H91 . 0.8800 no
N2 H92 . 0.8800 no
N3 H93 . 0.8800 no
C1 H1 . 0.9500 no
C2 H2 . 0.9500 no
C3 H3 . 0.9500 no
C4 H4 . 0.9500 no
C5 H5 . 0.9500 no
C13 H13 . 0.9500 no
C15 H15 . 0.9500 no
C16 H16A . 0.9900 no
C16 H16B . 0.9900 no
C17 H17A . 0.9900 no
C17 H17B . 0.9900 no
C18 H18A . 0.9900 no
C18 H18B . 0.9900 no
C19 H19A . 0.9800 no
C19 H19B . 0.9800 no
C19 H19C . 0.9800 no
C20A H20A . 0.9900 no
C20A H20B . 0.9900 no
C21A H21A . 0.9900 no
C21A H21B . 0.9900 no
C22A H22A . 0.9900 no
C22A H22B . 0.9900 no
C23A H23A . 0.9800 no
C23A H23B . 0.9800 no
C23A H23C . 0.9800 no
C20B H20C . 0.9900 no
C20B H20D . 0.9900 no
C21B H21C . 0.9900 no
C21B H21D . 0.9900 no
C22B H22C . 0.9900 no
C22B H22D . 0.9900 no
C23B H23D . 0.9800 no
C23B H23E . 0.9800 no
C23B H23F . 0.9800 no
C24 H24A . 0.9900 no
C24 H24B . 0.9900 no
C25 H25A . 0.9900 no
C25 H25B . 0.9900 no
C26 H26A . 0.9900 no
C26 H26B . 0.9900 no
C27 H27A . 0.9800 no
C27 H27B . 0.9800 no
C27 H27C . 0.9800 no
C28 H28A . 0.9900 no
C28 H28B . 0.9900 no
C29 H29A . 0.9900 no
C29 H29B . 0.9900 no
C30 H30A . 0.9900 no
C30 H30B . 0.9900 no
C31 H31A . 0.9800 no
C31 H31B . 0.9800 no
C31 H31C . 0.9800 no
C33 H33A . 0.9800 no
C33 H33B . 0.9800 no
C33 H33C . 0.9800 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H91 Cl3 0.88 2.40 3.269(3) 171.6
N2 H92 Cl3 0.88 2.20 3.068(3) 166.8
N3 H93 Cl3 0.88 2.40 3.275(3) 171.2
