##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common     ?
_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_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
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'
_cell_length_a     8.5720(2)
_cell_length_b     21.1088(5)
_cell_length_c     19.3520(6)
_cell_angle_alpha     90.00
_cell_angle_beta     93.5560(10)
_cell_angle_gamma     90.00
_cell_volume     3494.90(16)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     35384
_cell_measurement_theta_min     2.91
_cell_measurement_theta_max     26.37
_cell_measurement_temperature     120(2)
_exptl_crystal_description     Needle
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.07
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.243
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1396
_exptl_absorpt_coefficient_mu     0.298
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SORTAV; Blessing, 1997)'
_exptl_absorpt_correction_T_min     0.9064
_exptl_absorpt_correction_T_max     0.9895
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
                           'Bruker-Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method     'φ and ω scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean     9.091
_diffrn_reflns_number     13653
_diffrn_reflns_av_R_equivalents     0.0461
_diffrn_reflns_av_sigmaI/netI     0.0702
_diffrn_reflns_theta_min     3.07
_diffrn_reflns_theta_max     26.36
_diffrn_reflns_theta_full     26.36
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -26
_diffrn_reflns_limit_k_max     25
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     7107
_reflns_number_gt     4902
_reflns_threshold_expression     '>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0978
_refine_ls_R_factor_gt     0.0596
_refine_ls_wR_factor_gt     0.1312
_refine_ls_wR_factor_ref     0.1438
_refine_ls_goodness_of_fit_ref     1.105
_refine_ls_restrained_S_all     1.141
_refine_ls_number_reflns     7107
_refine_ls_number_parameters     395
_refine_ls_number_restraints     71
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0389P)²+4.3109P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.702
_refine_diff_density_min     -1.054
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     0.0023(4)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
_computing_data_collection
                  'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_cell_refinement     'DENZO and COLLECT'
_computing_data_reduction     'DENZO and COLLECT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'CAMERON (Watkin, et al., 1993)'
_computing_publication_material     'WINGX (Farrugia, 1998)'
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
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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
    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_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_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
data_02sot127
_journal_date_recd_electronic     2005-03-22
_journal_date_accepted     2005-04-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      5
_journal_page_first     o1300
_journal_page_last     o1301
_journal_paper_category     EO
_publ_contact_author_name     'Mark E Light'
_publ_contact_author_address
;School of Chemistry
University of Southampton
Highfield
Southampton
UK
SO17 1BJ
;
_publ_contact_author_email     light@soton.ac.uk
_publ_contact_author_fax      4E307(2)
_publ_contact_author_phone      4E307(2)
_publ_section_title
;
1,4-Phenylene-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-
carboxamide) tetrabutylammonium chloride acetonitrile solvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Light, Mark E.'
;
School of Chemistry
University of Southampton
Highfield
Southampton
England
SO17 1BJ
;
    'Gale, Philip A.'
;
School of Chemistry
University of Southampton
Highfield
Southampton
England
SO17 1BJ
;
    'Navakhun, Korakot'
;
School of Chemistry
University of Southampton
Highfield
Southampton
England
SO17 1BJ
;
