##############################################################################
###                                                                        ###
###        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_global
_audit_creation_method     'from SHELXL-97 with Word-Perfect Macro PRPKAPPA'
_journal_date_recd_electronic     2001-08-20
_journal_date_accepted     2001-09-10
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2001
_journal_volume     57
_journal_issue     10
_journal_page_first     o937
_journal_page_last     o938
_journal_paper_category     EO
_publ_contact_author_name     'Dr John Nicolson Low'
_publ_contact_author_address
;
Department of Electronic Engineering & Physics
University of Dundee
Dundee DD1 4HN
Scotland
;
_publ_contact_author_email     jnlow111@hotmail.com
_publ_contact_author_fax     '+44 (0)1382 345415'
_publ_contact_author_phone     '+44 (0)1382 344562'
_publ_section_title
;
11-Chloro-5H-6,7-dihydrobenzothiazolo[2,3-b]benzo[h]quinazoline
;
loop_
    _publ_author_name
    _publ_author_address
    'Low, John Nicolson'
;
Department of Chemistry
University of Aberdeen
Meston Walk
Old Aberdeen AB24 3UE
Scotland
;
    'Cobo, Justo'
;
Departamento de Química Inorgánica y Orgánica
Universidad de Jaén
23071 Jaén
Spain
;
    'Nogueras, Manuel'
;
Departamento de Química Inorgánica y Orgánica
Universidad de Jaén
23071 Jaén
Spain
;
    "Sánchez, Adolfo"
;
Departamento de Química Inorgánica y Orgánica
Universidad de Jaén
23071 Jaén
Spain
;
    'Quiroga, Jairo'
;
Grupo de Investigación de Compuestos Heterocíclicos
Departamento de Química
Universidad del Valle
AA25360 Cali
Colombia
;
    "Hernández, Pedro"
;
Grupo de Investigación de Compuestos Heterocíclicos
Departamento de Química
Universidad del Valle
AA25360 Cali
Colombia
;
data_I
_chemical_name_systematic
;
11-Chloro-5H-6,7-dihydrobenzothiazolo[2,3-b]benzo[h]quinazoline
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H13 Cl1 N2 S1'
_chemical_formula_sum     'C18 H13 Cl1 N2 S1'
_chemical_formula_iupac     'C18 H13 Cl1 N2 S1'
_chemical_formula_weight     324.82
_chemical_melting_point     452
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.2637(3)
_cell_length_b     14.4294(5)
_cell_length_c     15.1081(5)
_cell_angle_alpha     70.368(3)
_cell_angle_beta     78.550(2)
_cell_angle_gamma     89.0800(14)
_cell_volume     1459.56(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     20568
_cell_measurement_theta_min     2.9
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     120.0(10)
_exptl_crystal_description     block
_exptl_crystal_colour     orange
_exptl_crystal_size_max      .20
_exptl_crystal_size_mid      .10
_exptl_crystal_size_min      .10
_exptl_crystal_density_diffrn     1.478
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     672
_exptl_absorpt_coefficient_mu      .40
_exptl_absorpt_correction_type     Multi-scan
_exptl_absorpt_process_details     '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min      .924
_exptl_absorpt_correction_T_max      .961
_exptl_special_details
;
?
;
_diffrn_ambient_temperature     120.0(10)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Kappa-CCD'
_diffrn_measurement_method     'φ scans, and ω scans with κ offsets'
_diffrn_reflns_number     20548
_diffrn_reflns_av_R_equivalents      .060
_diffrn_reflns_av_sigmaI/netI      .066
_diffrn_reflns_theta_min     2.9
_diffrn_reflns_theta_max     27.4
_diffrn_reflns_theta_full     25.0
_diffrn_measured_fraction_theta_max      .944
_diffrn_measured_fraction_theta_full      .969
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_decay_%     0
_reflns_number_total     6309
_reflns_number_gt     4470
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .073
_refine_ls_R_factor_gt      .042
_refine_ls_wR_factor_ref      .102
_refine_ls_goodness_of_fit_ref     1.03
_refine_ls_restrained_S_all     1.03
_refine_ls_number_reflns     6309
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'w = 1/[σ²(Fo²)+(0.0481P)²+0.0093P] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .32
_refine_diff_density_min      -.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl'  .1484  .1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S'  .1246  .1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'KappaCCD Server Software (Nonius, 1997)'
_computing_cell_refinement     'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction     'DENZO-SMN'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
                               'ORTEPII (Johnson, 1976) and PLATON (Spek, 2000)'
_computing_publication_material
                     'SHELXL97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
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
    C11  .9497(3)  .13006(13)  .66763(12)  .0210(4) Uani d . 1 . . C
    C12  .8722(3)  .12940(13)  .75932(13)  .0235(4) Uani d . 1 . . C
    C13  .6797(3)  .13427(14)  .78764(12)  .0241(4) Uani d . 1 . . C
    Cl13  .58735(8)  .13428(4)  .90268(3)  .03721(16) Uani d . 1 . . Cl
    C14  .5574(3)  .13836(13)  .72597(12)  .0224(4) Uani d . 1 . . C
    C14A  .6350(3)  .13698(13)  .63522(12)  .0197(4) Uani d . 1 . . C
    C41A  .8302(3)  .13335(12)  .60551(12)  .0187(4) Uani d . 1 . . C
    S15  .51835(7)  .13400(4)  .54521(3)  .02312(13) Uani d . 1 . . S
    C15A  .7328(3)  .12633(13)  .46944(12)  .0184(4) Uani d . 1 . . C
    N16  .7403(2)  .11994(10)  .38638(10)  .0183(3) Uani d . 1 . . N
    C16A  .9261(3)  .11903(12)  .33377(12)  .0185(4) Uani d . 1 . . C
    C16B  .9379(3)  .10865(13)  .23924(12)  .0186(4) Uani d . 1 . . C
    C17  .7835(3)  .07523(13)  .21374(12)  .0222(4) Uani d . 1 . . C
    C18  .7983(3)  .06674(13)  .12385(13)  .0258(5) Uani d . 1 . . C
    C19  .9677(3)  .09275(14)  .05758(13)  .0267(5) Uani d . 1 . . C
    C110 1.1225(3)  .12491(14)  .08292(13)  .0259(5) Uani d . 1 . . C
    C10A 1.1115(3)  .13234(13)  .17268(13)  .0205(4) Uani d . 1 . . C
    C111 1.2770(3)  .16999(14)  .20051(12)  .0241(4) Uani d . 1 . . C
    C112 1.2746(3)  .12503(14)  .30755(13)  .0220(4) Uani d . 1 . . C
    C113 1.0762(3)  .13229(13)  .46404(12)  .0202(4) Uani d . 1 . . C
    C12A 1.0824(2)  .12598(12)  .36654(12)  .0178(4) Uani d . 1 . . C
    N114  .8801(2)  .12882(10)  .51403(10)  .0172(3) Uani d . 1 . . N
    C21  -.0308(3)  .34448(13)  -.15182(13)  .0256(5) Uani d . 1 . . C
    C22  .0452(3)  .34242(13)  -.24258(13)  .0277(5) Uani d . 1 . . C
    C23  .2377(3)  .35663(14)  -.27785(13)  .0278(5) Uani d . 1 . . C
    Cl23  .32929(8)  .35263(4)  -.39189(3)  .03944(16) Uani d . 1 . . Cl
    C24  .3596(3)  .37532(13)  -.22472(12)  .0262(5) Uani d . 1 . . C
    C24A  .2820(3)  .38067(13)  -.13546(12)  .0226(4) Uani d . 1 . . C
    C42A  .0888(3)  .36402(13)  -.09826(12)  .0203(4) Uani d . 1 . . C
    S25  .39665(7)  .40991(4)  -.05581(3)  .02585(14) Uani d . 1 . . S
    C25A  .1820(3)  .39806(13)  .02719(12)  .0188(4) Uani d . 1 . . C
    N26  .1730(2)  .41199(10)  .10724(10)  .0192(3) Uani d . 1 . . N
    C26A  -.0081(3)  .39046(12)  .16931(12)  .0172(4) Uani d . 1 . . C
    C26B  -.0152(3)  .39420(13)  .26629(12)  .0179(4) Uani d . 1 . . C
    C27  .1472(3)  .41247(13)  .29521(12)  .0219(4) Uani d . 1 . . C
    C28  .1393(3)  .41513(14)  .38667(13)  .0257(4) Uani d . 1 . . C
    C29  -.0317(3)  .39838(14)  .45139(13)  .0261(5) Uani d . 1 . . C
    C210  -.1935(3)  .37956(13)  .42335(13)  .0240(4) Uani d . 1 . . C
    C21A  -.1887(3)  .37777(13)  .33173(12)  .0192(4) Uani d . 1 . . C
    C211  -.3683(3)  .36587(14)  .29940(12)  .0223(4) Uani d . 1 . . C
    C212  -.3439(3)  .32751(13)  .21578(12)  .0215(4) Uani d . 1 . . C
    C213  -.1543(3)  .35037(13)  .04946(12)  .0201(4) Uani d . 1 . . C
    C22A  -.1606(3)  .36143(12)  .14533(12)  .0176(4) Uani d . 1 . . C
    N214  .0372(2)  .37192(11)  -.00789(10)  .0188(3) Uani d . 1 . . N
    H11 1.0818  .1283  .6476  .025 Uiso calc R 1 . . H
    H12  .9517  .1256  .8032  .028 Uiso calc R 1 . . H
    H14  .4257  .1420  .7457  .027 Uiso calc R 1 . . H
    H17  .6669  .0581  .2585  .027 Uiso calc R 1 . . H
    H18  .6928  .0432  .1076  .031 Uiso calc R 1 . . H
    H19  .9777  .0886  -.0046  .032 Uiso calc R 1 . . H
    H110 1.2383  .1421  .0376  .031 Uiso calc R 1 . . H
    H11A 1.2751  .2425  .1825  .029 Uiso calc R 1 . . H
    H11B 1.3953  .1545  .1641  .029 Uiso calc R 1 . . H
    H11C 1.3133  .0563  .3224  .026 Uiso calc R 1 . . H
    H11D 1.3662  .1626  .3247  .026 Uiso calc R 1 . . H
    H11E 1.1415  .0767  .5017  .024 Uiso calc R 1 . . H
    H11F 1.1419  .1945  .4576  .024 Uiso calc R 1 . . H
    H21  -.1622  .3328  -.1266  .031 Uiso calc R 1 . . H
    H22  -.0350  .3312  -.2810  .033 Uiso calc R 1 . . H
    H24  .4915  .3841  -.2490  .031 Uiso calc R 1 . . H
    H27  .2650  .4233  .2515  .026 Uiso calc R 1 . . H
    H28  .2510  .4284  .4051  .031 Uiso calc R 1 . . H
    H29  -.0378  .3998  .5143  .031 Uiso calc R 1 . . H
    H210  -.3103  .3676  .4679  .029 Uiso calc R 1 . . H
    H21A  -.4255  .4305  .2808  .027 Uiso calc R 1 . . H
    H21B  -.4576  .3201  .3545  .027 Uiso calc R 1 . . H
    H21C  -.3527  .2546  .2413  .026 Uiso calc R 1 . . H
    H21D  -.4483  .3493  .1816  .026 Uiso calc R 1 . . H
    H21E  -.1967  .2823  .0588  .024 Uiso calc R 1 . . H
    H21F  -.2404  .3961  .0152  .024 Uiso calc R 1 . . H
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
    C11 C12 . 1.385(3) no
    C11 C41A . 1.389(2) no
    C11 H11 .  .9500 no
    C12 C13 . 1.386(3) no
    C12 H12 .  .9500 no
    C13 C14 . 1.397(3) no
    C13 Cl13 . 1.7345(18) no
    C14 C14A . 1.382(2) no
    C14 H14 .  .9500 no
    C14A C41A . 1.405(3) no
    C14A S15 . 1.7515(18) no
    C41A N114 . 1.381(2) no
    S15 C15A . 1.7667(18) no
    C15A N16 . 1.279(2) no
    C15A N114 . 1.379(2) no
    N16 C16A . 1.426(2) no
    C16A C12A . 1.343(2) no
    C16A C16B . 1.471(2) no
    C16B C17 . 1.397(3) no
    C16B C10A . 1.414(2) no
    C17 C18 . 1.387(2) no
    C17 H17 .  .9500 no
    C18 C19 . 1.389(3) no
    C18 H18 .  .9500 no
    C19 C110 . 1.390(3) no
    C19 H19 .  .9500 no
    C110 C10A . 1.383(2) no
    C110 H110 .  .9500 no
    C10A C111 . 1.514(3) no
    C111 C112 . 1.523(2) no
    C111 H11A .  .9900 no
    C111 H11B .  .9900 no
    C112 C12A . 1.502(2) no
    C112 H11C .  .9900 no
    C112 H11D .  .9900 no
    C113 N114 . 1.467(2) no
    C113 C12A . 1.498(2) no
    C113 H11E .  .9900 no
    C113 H11F .  .9900 no
    C21 C22 . 1.383(3) no
    C21 C42A . 1.389(3) no
    C21 H21 .  .9500 no
    C22 C23 . 1.386(3) no
    C22 H22 .  .9500 no
    C23 C24 . 1.391(3) no
    C23 Cl23 . 1.7391(18) no
    C24 C24A . 1.382(2) no
    C24 H24 .  .9500 no
    C24A C42A . 1.397(3) no
    C24A S25 . 1.7519(18) no
    C42A N214 . 1.385(2) no
    S25 C25A . 1.7667(18) no
    C25A N26 . 1.280(2) no
    C25A N214 . 1.377(2) no
    N26 C26A . 1.426(2) no
    C26A C22A . 1.346(2) no
    C26A C26B . 1.475(2) no
    C26B C27 . 1.394(2) no
    C26B C21A . 1.407(2) no
    C27 C28 . 1.385(2) no
    C27 H27 .  .9500 no
    C28 C29 . 1.388(3) no
    C28 H28 .  .9500 no
    C29 C210 . 1.386(3) no
    C29 H29 .  .9500 no
    C210 C21A . 1.387(2) no
    C210 H210 .  .9500 no
    C21A C211 . 1.512(3) no
    C211 C212 . 1.520(2) no
    C211 H21A .  .9900 no
    C211 H21B .  .9900 no
    C212 C22A . 1.501(2) no
    C212 H21C .  .9900 no
    C212 H21D .  .9900 no
    C213 N214 . 1.462(2) no
    C213 C22A . 1.501(2) no
    C213 H21E .  .9900 no
    C213 H21F .  .9900 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
    C12 C11 C41A . . 118.63(18) no
    C12 C11 H11 . . 120.7 no
    C41A C11 H11 . . 120.7 no
    C11 C12 C13 . . 120.60(18) no
    C11 C12 H12 . . 119.7 no
    C13 C12 H12 . . 119.7 no
    C12 C13 C14 . . 121.61(17) no
    C12 C13 Cl13 . . 119.46(14) no
    C14 C13 Cl13 . . 118.93(15) no
    C14A C14 C13 . . 117.56(18) no
    C14A C14 H14 . . 121.2 no
    C13 C14 H14 . . 121.2 no
    C14 C14A C41A . . 121.20(17) no
    C14 C14A S15 . . 128.15(15) no
    C41A C14A S15 . . 110.59(13) no
    N114 C41A C11 . . 126.85(17) no
    N114 C41A C14A . . 112.70(16) no
    C11 C41A C14A . . 120.39(17) no
    C14A S15 C15A . . 91.49(8) no
    N16 C15A N114 . . 128.04(17) no
    N16 C15A S15 . . 122.38(14) no
    N114 C15A S15 . . 109.58(12) no
    C15A N16 C16A . . 114.46(15) no
    C12A C16A N16 . . 123.73(16) no
    C12A C16A C16B . . 120.87(16) no
    N16 C16A C16B . . 115.40(15) no
    C17 C16B C10A . . 119.14(16) no
    C17 C16B C16A . . 122.04(16) no
    C10A C16B C16A . . 118.82(16) no
    C18 C17 C16B . . 120.80(18) no
    C18 C17 H17 . . 119.6 no
    C16B C17 H17 . . 119.6 no
    C17 C18 C19 . . 119.94(18) no
    C17 C18 H18 . . 120.0 no
    C19 C18 H18 . . 120.0 no
    C18 C19 C110 . . 119.54(17) no
    C18 C19 H19 . . 120.2 no
    C110 C19 H19 . . 120.2 no
    C10A C110 C19 . . 121.43(18) no
    C10A C110 H110 . . 119.3 no
    C19 C110 H110 . . 119.3 no
    C110 C10A C16B . . 119.12(17) no
    C110 C10A C111 . . 122.14(17) no
    C16B C10A C111 . . 118.67(15) no
    C10A C111 C112 . . 112.46(15) no
    C10A C111 H11A . . 109.1 no
    C112 C111 H11A . . 109.1 no
    C10A C111 H11B . . 109.1 no
    C112 C111 H11B . . 109.1 no
    H11A C111 H11B . . 107.8 no
    C12A C112 C111 . . 111.37(15) no
    C12A C112 H11C . . 109.4 no
    C111 C112 H11C . . 109.4 no
    C12A C112 H11D . . 109.4 no
    C111 C112 H11D . . 109.4 no
    H11C C112 H11D . . 108.0 no
    N114 C113 C12A . . 109.79(14) no
    N114 C113 H11E . . 109.7 no
    C12A C113 H11E . . 109.7 no
    N114 C113 H11F . . 109.7 no
    C12A C113 H11F . . 109.7 no
    H11E C113 H11F . . 108.2 no
    C16A C12A C113 . . 122.53(16) no
    C16A C12A C112 . . 121.30(16) no
    C113 C12A C112 . . 116.15(15) no
    C15A N114 C41A . . 115.61(15) no
    C15A N114 C113 . . 121.29(14) no
    C41A N114 C113 . . 123.00(15) no
    C22 C21 C42A . . 118.71(19) no
    C22 C21 H21 . . 120.6 no
    C42A C21 H21 . . 120.6 no
    C21 C22 C23 . . 120.38(18) no
    C21 C22 H22 . . 119.8 no
    C23 C22 H22 . . 119.8 no
    C22 C23 C24 . . 121.59(18) no
    C22 C23 Cl23 . . 119.31(15) no
    C24 C23 Cl23 . . 119.09(16) no
    C24A C24 C23 . . 117.71(19) no
    C24A C24 H24 . . 121.1 no
    C23 C24 H24 . . 121.1 no
    C24 C24A C42A . . 121.11(17) no
    C24 C24A S25 . . 128.13(16) no
    C42A C24A S25 . . 110.74(13) no
    N214 C42A C21 . . 126.64(18) no
    N214 C42A C24A . . 112.91(16) no
    C21 C42A C24A . . 120.43(17) no
    C24A S25 C25A . . 91.28(9) no
    N26 C25A N214 . . 127.99(17) no
    N26 C25A S25 . . 122.17(14) no
    N214 C25A S25 . . 109.84(12) no
    C25A N26 C26A . . 114.72(15) no
    C22A C26A N26 . . 123.39(16) no
    C22A C26A C26B . . 121.20(16) no
    N26 C26A C26B . . 115.24(15) no
    C27 C26B C21A . . 119.03(16) no
    C27 C26B C26A . . 121.37(16) no
    C21A C26B C26A . . 119.60(16) no
    C28 C27 C26B . . 120.96(18) no
    C28 C27 H27 . . 119.5 no
    C26B C27 H27 . . 119.5 no
    C27 C28 C29 . . 119.99(18) no
    C27 C28 H28 . . 120.0 no
    C29 C28 H28 . . 120.0 no
    C210 C29 C28 . . 119.36(17) no
    C210 C29 H29 . . 120.3 no
    C28 C29 H29 . . 120.3 no
    C29 C210 C21A . . 121.47(18) no
    C29 C210 H210 . . 119.3 no
    C21A C210 H210 . . 119.3 no
    C210 C21A C26B . . 119.18(17) no
    C210 C21A C211 . . 120.84(16) no
    C26B C21A C211 . . 119.83(15) no
    C21A C211 C212 . . 114.82(15) no
    C21A C211 H21A . . 108.6 no
    C212 C211 H21A . . 108.6 no
    C21A C211 H21B . . 108.6 no
    C212 C211 H21B . . 108.6 no
    H21A C211 H21B . . 107.5 no
    C22A C212 C211 . . 113.73(15) no
    C22A C212 H21C . . 108.8 no
    C211 C212 H21C . . 108.8 no
    C22A C212 H21D . . 108.8 no
    C211 C212 H21D . . 108.8 no
    H21C C212 H21D . . 107.7 no
    N214 C213 C22A . . 110.06(15) no
    N214 C213 H21E . . 109.6 no
    C22A C213 H21E . . 109.6 no
    N214 C213 H21F . . 109.6 no
    C22A C213 H21F . . 109.6 no
    H21E C213 H21F . . 108.2 no
    C26A C22A C212 . . 122.44(16) no
    C26A C22A C213 . . 122.38(16) no
    C212 C22A C213 . . 114.87(15) no
    C25A N214 C42A . . 115.19(15) no
    C25A N214 C213 . . 121.29(14) no
    C42A N214 C213 . . 123.47(15) no
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_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C41A C11 C12 C13 . . . . -1.5(3) no
    C11 C12 C13 C14 . . . . 1.1(3) no
    C11 C12 C13 Cl13 . . . . -179.49(14) no
    C12 C13 C14 C14A . . . .  .3(3) no
    Cl13 C13 C14 C14A . . . . -179.20(13) no
    C13 C14 C14A C41A . . . . -1.1(3) no
    C13 C14 C14A S15 . . . . 175.96(14) no
    C12 C11 C41A N114 . . . . -176.01(16) no
    C12 C11 C41A C14A . . . .  .7(3) no
    C14 C14A C41A N114 . . . . 177.76(15) no
    S15 C14A C41A N114 . . . .  .24(19) no
    C14 C14A C41A C11 . . . .  .7(3) no
    S15 C14A C41A C11 . . . . -176.87(14) no
    C14 C14A S15 C15A . . . . -176.60(17) no
    C41A C14A S15 C15A . . . .  .71(14) no
    C14A S15 C15A N16 . . . . 178.78(16) no
    C14A S15 C15A N114 . . . . -1.46(13) no
    N114 C15A N16 C16A . . . . -2.5(3) no
    S15 C15A N16 C16A . . . . 177.23(12) no
    C15A N16 C16A C12A . . . . -1.1(3) no
    C15A N16 C16A C16B . . . . 178.19(14) no
    C12A C16A C16B C17 . . . . 162.48(17) no
    N16 C16A C16B C17 . . . . -16.9(2) no
    C12A C16A C16B C10A . . . . -16.9(3) y
    N16 C16A C16B C10A . . . . 163.78(15) no
    C10A C16B C17 C18 . . . . -1.1(3) no
    C16A C16B C17 C18 . . . . 179.59(16) no
    C16B C17 C18 C19 . . . .  -.8(3) no
    C17 C18 C19 C110 . . . . 1.5(3) no
    C18 C19 C110 C10A . . . .  -.5(3) no
    C19 C110 C10A C16B . . . . -1.3(3) no
    C19 C110 C10A C111 . . . . -178.21(17) no
    C17 C16B C10A C110 . . . . 2.1(3) no
    C16A C16B C10A C110 . . . . -178.53(16) no
    C17 C16B C10A C111 . . . . 179.06(16) no
    C16A C16B C10A C111 . . . . -1.6(2) y
    C110 C10A C111 C112 . . . . -150.19(17) no
    C16B C10A C111 C112 . . . . 32.9(2) y
    C10A C111 C112 C12A . . . . -45.8(2) y
    N16 C16A C12A C113 . . . . 2.0(3) no
    C16B C16A C12A C113 . . . . -177.32(15) no
    N16 C16A C12A C112 . . . . -179.74(15) no
    C16B C16A C12A C112 . . . . 1.0(3) y
    N114 C113 C12A C16A . . . .  .5(2) no
    N114 C113 C12A C112 . . . . -177.92(14) no
    C111 C112 C12A C16A . . . . 30.7(2) y
    C111 C112 C12A C113 . . . . -150.90(15) no
    N16 C15A N114 C41A . . . . -178.32(16) no
    S15 C15A N114 C41A . . . . 1.94(19) no
    N16 C15A N114 C113 . . . . 5.1(3) no
    S15 C15A N114 C113 . . . . -174.61(12) no
    C11 C41A N114 C15A . . . . 175.44(16) no
    C14A C41A N114 C15A . . . . -1.4(2) no
    C11 C41A N114 C113 . . . . -8.1(3) no
    C14A C41A N114 C113 . . . . 175.03(15) no
    C12A C113 N114 C15A . . . . -3.6(2) no
    C12A C113 N114 C41A . . . . -179.91(14) no
    C42A C21 C22 C23 . . . . 2.0(3) no
    C21 C22 C23 C24 . . . . -1.4(3) no
    C21 C22 C23 Cl23 . . . . 179.48(14) no
    C22 C23 C24 C24A . . . .  -.9(3) no
    Cl23 C23 C24 C24A . . . . 178.28(13) no
    C23 C24 C24A C42A . . . . 2.5(3) no
    C23 C24 C24A S25 . . . . -175.99(14) no
    C22 C21 C42A N214 . . . . 177.89(16) no
    C22 C21 C42A C24A . . . .  -.3(3) no
    C24 C24A C42A N214 . . . . 179.61(16) no
    S25 C24A C42A N214 . . . . -1.7(2) no
    C24 C24A C42A C21 . . . . -1.9(3) no
    S25 C24A C42A C21 . . . . 176.79(14) no
    C24 C24A S25 C25A . . . . 179.13(18) no
    C42A C24A S25 C25A . . . .  .52(14) no
    C24A S25 C25A N26 . . . . -179.82(16) no
    C24A S25 C25A N214 . . . .  .73(13) no
    N214 C25A N26 C26A . . . . 4.9(3) no
    S25 C25A N26 C26A . . . . -174.42(12) no
    C25A N26 C26A C22A . . . . -2.5(3) no
    C25A N26 C26A C26B . . . . 172.69(15) no
    C22A C26A C26B C27 . . . . 172.04(17) no
    N26 C26A C26B C27 . . . . -3.3(2) no
    C22A C26A C26B C21A . . . . -7.1(3) y
    N26 C26A C26B C21A . . . . 177.59(15) no
    C21A C26B C27 C28 . . . .  -.4(3) no
    C26A C26B C27 C28 . . . . -179.52(16) no
    C26B C27 C28 C29 . . . .  .7(3) no
    C27 C28 C29 C210 . . . .  -.3(3) no
    C28 C29 C210 C21A . . . .  -.5(3) no
    C29 C210 C21A C26B . . . .  .8(3) no
    C29 C210 C21A C211 . . . . -174.68(17) no
    C27 C26B C21A C210 . . . .  -.4(3) no
    C26A C26B C21A C210 . . . . 178.77(15) no
    C27 C26B C21A C211 . . . . 175.16(16) no
    C26A C26B C21A C211 . . . . -5.7(2) y
    C210 C21A C211 C212 . . . . -158.24(16) no
    C26B C21A C211 C212 . . . . 26.3(2) y
    C21A C211 C212 C22A . . . . -33.6(2) y
    N26 C26A C22A C212 . . . . 172.45(16) no
    C26B C26A C22A C212 . . . . -2.5(3) y
    N26 C26A C22A C213 . . . .  -.9(3) no
    C26B C26A C22A C213 . . . . -175.79(15) no
    C211 C212 C22A C26A . . . . 23.1(3) y
    C211 C212 C22A C213 . . . . -163.06(15) no
    N214 C213 C22A C26A . . . . 2.0(2) no
    N214 C213 C22A C212 . . . . -171.79(14) no
    N26 C25A N214 C42A . . . . 178.71(17) no
    S25 C25A N214 C42A . . . . -1.88(19) no
    N26 C25A N214 C213 . . . . -3.8(3) no
    S25 C25A N214 C213 . . . . 175.62(12) no
    C21 C42A N214 C25A . . . . -176.01(17) no
    C24A C42A N214 C25A . . . . 2.3(2) no
    C21 C42A N214 C213 . . . . 6.6(3) no
    C24A C42A N214 C213 . . . . -175.09(15) no
    C22A C213 N214 C25A . . . .  .0(2) no
    C22A C213 N214 C42A . . . . 177.27(15) no
