##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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                #
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##############################################################################
data_global
_audit_creation_method     'from SHELXL-97 with Word-Perfect Macro PRPKAPPA'
_journal_date_recd_electronic     2000-07-26
_journal_date_accepted     2000-09-08
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2000
_journal_volume     56
_journal_issue     12
_journal_page_first     1460
_journal_page_last     1461
_journal_paper_category     FO
_publ_contact_author_name
;
Dr John Nicolson Low
;
_publ_contact_author_address
;
Department of Electronic Engineering & Physics,
University of Dundee, Nethergate, Dundee, DD1 4HN, Scotland.
;
_publ_contact_author_email     'j.n.low@dundee.ac.uk'
_publ_contact_author_fax     '+44 1382 345415'
_publ_contact_author_phone     '+44 1382 344562'
_publ_section_title
;
Weak and strong hydrogen-bonding patterns in the structure of
2,4-bis(2-hydroxybenzoyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole
;
loop_
    _publ_author_name
    _publ_author_address
    'Quiroga, Jairo'
;      Grupo de Investigación de Compuestos Heterocíclicos.
       Departamento de Química, Universidad de Valle,
       A.A. 25360, Cali, Colombia
;
    'Insuasty, Braulio'
;      Grupo de Investigación de Compuestos Heterocíclicos.
       Departamento de Química, Universidad de Valle,
       A.A. 25360, Cali, Colombia
;
    'Abonia, Rodrigo'
;      Grupo de Investigación de Compuestos Heterocíclicos.
       Departamento de Química, Universidad de Valle,
       A.A. 25360, Cali, Colombia
;
    "Hernández, Pedro"
;      Grupo de Investigación de Compuestos Heterocíclicos.
       Departamento de Química, Universidad de Valle,
       A.A. 25360, Cali, Colombia
;
    '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
;
    'Low, John Nicolson'
;     Department of Chemistry, University of Aberdeen, Meston Walk,
      Old Aberdeen, AB24 3UE, Scotland
;
data_IV
_chemical_name_systematic
;
2,4-bis(2-hydroxybenzoyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole
;
_chemical_name_common     ?
_chemical_formula_moiety     'C25 H19 N O4 S'
_chemical_formula_sum     'C25 H19 N O4 S'
_chemical_formula_weight     429.47
_chemical_melting_point     ?
_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     7.4978(15)
_cell_length_b     11.265(2)
_cell_length_c     12.322(3)
_cell_angle_alpha     108.12(3)
_cell_angle_beta     99.38(3)
_cell_angle_gamma     94.75(3)
_cell_volume     966.0(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     4393
_cell_measurement_theta_min     2.99
_cell_measurement_theta_max     27.45
_cell_measurement_temperature     150(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max      .22
_exptl_crystal_size_mid      .15
_exptl_crystal_size_min      .15
_exptl_crystal_density_diffrn     1.477
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     448
_exptl_absorpt_coefficient_mu      .203
_exptl_absorpt_correction_type     Multi-scan
_exptl_absorpt_process_details     '(SORTAV; Blessing, 1995 & 1997)'
_exptl_absorpt_correction_T_min      .9557
_exptl_absorpt_correction_T_max      .9702
_exptl_special_details
;
?
;
_diffrn_ambient_temperature     150(2)
_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     14805
_diffrn_reflns_av_R_equivalents      .039
_diffrn_reflns_av_sigmaI/netI      .0452
_diffrn_reflns_theta_min     2.99
_diffrn_reflns_theta_max     27.45
_diffrn_reflns_theta_full     27.45
_diffrn_measured_fraction_theta_max      .995
_diffrn_measured_fraction_theta_full      .995
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_decay_%     negligible
_reflns_number_total     4393
_reflns_number_gt     3506
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0557
_refine_ls_R_factor_gt      .0411
_refine_ls_wR_factor_ref      .1107
_refine_ls_goodness_of_fit_ref     1.049
_refine_ls_restrained_S_all     1.049
_refine_ls_number_reflns     4393
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'w = 1/[σ²(Fo²)+(0.0558P)²+0.2149P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .254
_refine_diff_density_min      -.332
_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'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         '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     'Kappa-CCD Server Software (Nonius, 1997)'
_computing_cell_refinement     'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction     'DENZO'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     ' 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
    N1  .20366(17)  .25960(12)  -.04732(10)  .0237(3) Uani d . 1 . . N
    C2  .22741(19)  .37418(14)  -.06199(13)  .0230(3) Uani d . 1 . . C
    S3  .24046(5)  .35729(4)  -.20631(3)  .02600(12) Uani d . 1 . . S
    C4  .2014(2)  .10249(16)  -.35162(14)  .0325(4) Uani d . 1 . . C
    C4A  .2117(2)  .19239(15)  -.24326(14)  .0267(3) Uani d . 1 . . C
    C5  .1729(2)  -.02376(16)  -.36146(15)  .0352(4) Uani d . 1 . . C
    C6  .1541(2)  -.05965(16)  -.26489(14)  .0333(4) Uani d . 1 . . C
    C7  .1629(2)  .02904(15)  -.15719(14)  .0292(4) Uani d . 1 . . C
    C7A  .1925(2)  .15571(15)  -.14726(13)  .0257(3) Uani d . 1 . . C
    C8  .1844(2)  .24727(15)  .06499(13)  .0265(3) Uani d . 1 . . C
    C9  .3030(2)  .35906(14)  .16069(12)  .0248(3) Uani d . 1 . . C
    C10  .2429(2)  .48209(15)  .15036(13)  .0248(3) Uani d . 1 . . C
    C11  .24005(19)  .48849(14)  .02915(13)  .0227(3) Uani d . 1 . . C
    C12  .2835(2)  .34616(14)  .27747(13)  .0248(3) Uani d . 1 . . C
    O13  .12733(15)  .32762(12)  .29478(10)  .0338(3) Uani d . 1 . . O
    C14  .4439(2)  .35016(14)  .36504(13)  .0243(3) Uani d . 1 . . C
    C15  .4194(2)  .31428(14)  .46234(13)  .0280(3) Uani d . 1 . . C
    O15  .25259(16)  .28063(12)  .48018(10)  .0368(3) Uani d . 1 . . O
    C16  .5700(2)  .31000(16)  .54274(14)  .0345(4) Uani d . 1 . . C
    C17  .7441(2)  .34662(17)  .53040(15)  .0374(4) Uani d . 1 . . C
    C18  .7709(2)  .38635(17)  .43742(14)  .0346(4) Uani d . 1 . . C
    C19  .6225(2)  .38677(15)  .35556(13)  .0282(3) Uani d . 1 . . C
    C21  .25597(19)  .60106(14)  .00058(13)  .0232(3) Uani d . 1 . . C
    C22  .27510(19)  .73090(14)  .08596(13)  .0238(3) Uani d . 1 . . C
    O22  .25849(15)  .59285(10)  -.10525(9)  .0285(3) Uani d . 1 . . O
    C23  .3465(2)  .83447(15)  .05621(14)  .0273(3) Uani d . 1 . . C
    O23  .38526(17)  .81974(11)  -.05084(10)  .0352(3) Uani d . 1 . . O
    C24  .3813(2)  .95588(15)  .13599(15)  .0320(4) Uani d . 1 . . C
    C25  .3378(2)  .97916(16)  .24438(15)  .0345(4) Uani d . 1 . . C
    C26  .2553(2)  .88126(16)  .27329(14)  .0328(4) Uani d . 1 . . C
    C27  .2253(2)  .75987(15)  .19514(13)  .0273(3) Uani d . 1 . . C
    H4  .2136  .1270  -.4175  .039 Uiso calc R 1 . . H
    H5  .1660  -.0866  -.4349  .042 Uiso calc R 1 . . H
    H6  .1349  -.1468  -.2735  .040 Uiso calc R 1 . . H
    H7  .1491  .0043  -.0917  .035 Uiso calc R 1 . . H
    H8A  .2239  .1673  .0706  .032 Uiso calc R 1 . . H
    H8B  .0552  .2465  .0731  .032 Uiso calc R 1 . . H
    H9  .4334  .3578  .1526  .030 Uiso calc R 1 . . H
    H10A  .1194  .4885  .1684  .030 Uiso calc R 1 . . H
    H10B  .3278  .5544  .2080  .030 Uiso calc R 1 . . H
    H151  .1634  .2919  .4238  .044 Uiso d R 1 . . H
    H16  .5533  .2820  .6061  .041 Uiso calc R 1 . . H
    H17  .8466  .3446  .5861  .045 Uiso calc R 1 . . H
    H18  .8908  .4130  .4304  .042 Uiso calc R 1 . . H
    H19  .6414  .4124  .2913  .034 Uiso calc R 1 . . H
    H231  .3371  .7266  -.0972  .042 Uiso d R 1 . . H
    H24  .4355 1.0232  .1157  .038 Uiso calc R 1 . . H
    H25  .3642 1.0621  .2993  .041 Uiso calc R 1 . . H
    H26  .2196  .8977  .3465  .039 Uiso calc R 1 . . H
    H27  .1690  .6937  .2161  .033 Uiso calc R 1 . . H
_geom_special_details
;
Least-squares planes (x,y,z in crystal coordinates) and deviations from them
(* indicates atom used to define plane)
 7.3029 (0.0039) x - 1.6209 (0.0039) y + 0.7940 (0.0060) z = 1.0215 (0.0019)
*    0.0075 (0.0011)  N1
*   -0.0164 (0.0010)  C2
*   -0.0084 (0.0008)  S3
*    0.0195 (0.0013)  C4A
*    0.0154 (0.0013)  C7A
*   -0.0039 (0.0012)  C7
*   -0.0099 (0.0013)  C6
*   -0.0076 (0.0013)  C5
*    0.0038 (0.0012)  C4
Rms deviation of fitted atoms =   0.0115
- 6.6000 (0.0042) x + 4.0752 (0.0073) y - 3.7065 (0.0081) z = 0.8765 (0.0061)
Angle to previous plane (with approximate esd) = 16.77 ( 0.06 )
*   -0.0322 (0.0010)  C22
*    0.0287 (0.0011)  C23
*   -0.0020 (0.0012)  C24
*   -0.0215 (0.0012)  C25
*    0.0171 (0.0012)  C26
*    0.0099 (0.0011)  C27
    -0.1186 (0.0023)  C21
     0.2236 (0.0025)  O22
     0.1099 (0.0022)  O23
Rms deviation of fitted atoms =   0.0213
 7.4914 (0.0039) x - 0.9841 (0.0071) y - 1.5187 (0.0077) z = 1.3123 (0.0027)
Angle to previous plane (with approximate esd) = 26.33 ( 0.05 )
*    0.0298 (0.0010)  N1
*    0.1173 (0.0010)  C2
*   -0.0390 (0.0010)  C11
*   -0.1953 (0.0010)  C10
*    0.3599 (0.0011)  C9
*   -0.2727 (0.0011)  C8
Rms deviation of fitted atoms =   0.2075
 7.3478 (0.0040) x - 1.6648 (0.0070) y + 0.4516 (0.0093) z = 1.0099 (0.0027)
Angle to previous plane (with approximate esd) =  9.20 ( 0.04 )
*    0.0330 (0.0010)  N1
*    0.0101 (0.0010)  C2
*   -0.0462 (0.0010)  C11
*    0.0402 (0.0007)  C10
*   -0.0371 (0.0007)  C8
     0.6909 (0.0021)  C9
Rms deviation of fitted atoms =   0.0355
 7.2980 (0.0040) x - 1.4730 (0.0063) y + 0.8146 (0.0071) z = 1.0606 (0.0023)
Angle to previous plane (with approximate esd) =  2.31 ( 0.05 )
*    0.0048 (0.0009)  N1
*   -0.0026 (0.0008)  C2
*   -0.0001 (0.0007)  S3
*    0.0027 (0.0008)  C4A
*   -0.0047 (0.0009)  C7A
Rms deviation of fitted atoms =   0.0034
 7.4914 (0.0039) x - 0.9841 (0.0071) y - 1.5187 (0.0077) z = 1.3123 (0.0027)
Angle to previous plane (with approximate esd) = 10.91 ( 0.04 )
*    0.0298 (0.0010)  N1
*    0.1173 (0.0010)  C2
*   -0.0390 (0.0010)  C11
*   -0.1953 (0.0010)  C10
*    0.3599 (0.0011)  C9
*   -0.2727 (0.0011)  C8
Rms deviation of fitted atoms =   0.2075
 7.2980 (0.0040) x - 1.4730 (0.0063) y + 0.8146 (0.0071) z = 1.0606 (0.0023)
Angle to previous plane (with approximate esd) = 10.91 ( 0.04 )
*    0.0048 (0.0009)  N1
*   -0.0026 (0.0008)  C2
*   -0.0001 (0.0007)  S3
*    0.0027 (0.0008)  C4A
*   -0.0047 (0.0009)  C7A
Rms deviation of fitted atoms =   0.0034
 7.3044 (0.0040) x - 1.7387 (0.0074) y + 0.7873 (0.0085) z = 1.0185 (0.0027)
Angle to previous plane (with approximate esd) =  1.48 ( 0.05 )
*    0.0017 (0.0011)  C4A
*    0.0012 (0.0011)  C7A
*   -0.0031 (0.0011)  C7
*    0.0021 (0.0012)  C6
*    0.0008 (0.0012)  C5
*   -0.0027 (0.0012)  C4
Rms deviation of fitted atoms =   0.0021
 7.3984 (0.0039) x - 1.3092 (0.0035) y - 0.0231 (0.0037) z = 1.2618 (0.0015)
Angle to previous plane (with approximate esd) =  3.93 ( 0.04 )
*   -0.0939 (0.0012)  N1
*   -0.0678 (0.0013)  C2
*   -0.1261 (0.0012)  C11
*   -0.0993 (0.0013)  C10
*    0.5058 (0.0013)  C9
*   -0.2226 (0.0014)  C8
*    0.0541 (0.0008)  S3
*    0.0580 (0.0014)  C4A
*   -0.0378 (0.0014)  C7A
*   -0.0912 (0.0014)  C7
*   -0.0377 (0.0014)  C6
*    0.0565 (0.0015)  C5
*    0.1019 (0.0014)  C4
Rms deviation of fitted atoms =   0.1700
- 6.6000 (0.0042) x + 4.0752 (0.0073) y - 3.7065 (0.0081) z = 0.8765 (0.0061)
Angle to previous plane (with approximate esd) = 20.25 ( 0.05 )
*   -0.0322 (0.0010)  C22
*    0.0287 (0.0011)  C23
*   -0.0020 (0.0012)  C24
*   -0.0215 (0.0012)  C25
*    0.0171 (0.0012)  C26
*    0.0099 (0.0011)  C27
Rms deviation of fitted atoms =   0.0213
- 1.6998 (0.0049) x + 9.3510 (0.0064) y + 3.3241 (0.0081) z = 3.7445 (0.0040)
Angle to previous plane (with approximate esd) = 76.43 ( 0.06 )
*   -0.0112 (0.0011)  C14
*    0.0183 (0.0011)  C15
*   -0.0103 (0.0012)  C16
*   -0.0050 (0.0012)  C17
*    0.0120 (0.0012)  C18
*   -0.0039 (0.0011)  C19
    -0.0671 (0.0025)  C12
     0.0826 (0.0027)  O13
     0.0465 (0.0023)  O15
Rms deviation of fitted atoms =   0.0112
 7.3029 (0.0039) x - 1.6209 (0.0039) y + 0.7940 (0.0060) z = 1.0215 (0.0019)
Angle to previous plane (with approximate esd) = 81.01 ( 0.05 )
*    0.0075 (0.0011)  N1
*   -0.0164 (0.0010)  C2
*   -0.0084 (0.0008)  S3
*    0.0195 (0.0013)  C4A
*    0.0154 (0.0013)  C7A
*   -0.0039 (0.0012)  C7
*   -0.0099 (0.0013)  C6
*   -0.0076 (0.0013)  C5
*    0.0038 (0.0012)  C4
Rms deviation of fitted atoms =   0.0115
;
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
    N1 C2 . 1.359(2) yes
    N1 C7A . 1.395(2) no
    N1 C8 . 1.4617(18) no
    C2 C11 . 1.405(2) yes
    C2 S3 . 1.7485(15) yes
    S3 C4A . 1.7551(17) yes
    C4 C5 . 1.385(2) no
    C4 C4A . 1.388(2) no
    C4 H4 .  .9500 no
    C4A C7A . 1.393(2) no
    C5 C6 . 1.394(2) no
    C5 H5 .  .9500 no
    C6 C7 . 1.378(2) no
    C6 H6 .  .9500 no
    C7 C7A . 1.389(2) no
    C7 H7 .  .9500 no
    C8 C9 . 1.522(2) no
    C8 H8A .  .9900 no
    C8 H8B .  .9900 no
    C9 C12 . 1.519(2) no
    C9 C10 . 1.528(2) no
    C9 H9 . 1.0000 no
    C10 C11 . 1.514(2) no
    C10 H10A .  .9900 no
    C10 H10B .  .9900 no
    C11 C21 . 1.419(2) yes
    C12 O13 . 1.2367(18) no
    C12 C14 . 1.466(2) no
    C14 C19 . 1.402(2) no
    C14 C15 . 1.413(2) no
    C15 O15 . 1.3487(19) no
    C15 C16 . 1.390(2) no
    O15 H151 .  .9293 no
    C16 C17 . 1.383(3) no
    C16 H16 .  .9500 no
    C17 C18 . 1.390(3) no
    C17 H17 .  .9500 no
    C18 C19 . 1.376(2) no
    C18 H18 .  .9500 no
    C19 H19 .  .9500 no
    C21 O22 . 1.2817(18) yes
    C21 C22 . 1.492(2) no
    C22 C27 . 1.402(2) no
    C22 C23 . 1.417(2) no
    C23 O23 . 1.3596(19) no
    C23 C24 . 1.388(2) no
    O23 H231 . 1.0269 no
    C24 C25 . 1.378(2) no
    C24 H24 .  .9500 no
    C25 C26 . 1.389(2) no
    C25 H25 .  .9500 no
    C26 C27 . 1.381(2) no
    C26 H26 .  .9500 no
    C27 H27 .  .9500 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
    C2 N1 C7A . . 115.44(12) no
    C2 N1 C8 . . 121.75(13) no
    C7A N1 C8 . . 122.78(12) no
    N1 C2 C11 . . 122.94(13) no
    N1 C2 S3 . . 110.78(11) no
    C11 C2 S3 . . 126.28(12) no
    C2 S3 C4A . . 90.82(8) no
    C5 C4 C4A . . 118.42(16) no
    C5 C4 H4 . . 120.8 no
    C4A C4 H4 . . 120.8 no
    C4 C4A C7A . . 120.46(15) no
    C4 C4A S3 . . 128.26(13) no
    C7A C4A S3 . . 111.25(12) no
    C4 C5 C6 . . 120.74(16) no
    C4 C5 H5 . . 119.6 no
    C6 C5 H5 . . 119.6 no
    C7 C6 C5 . . 121.17(16) no
    C7 C6 H6 . . 119.4 no
    C5 C6 H6 . . 119.4 no
    C6 C7 C7A . . 118.04(15) no
    C6 C7 H7 . . 121.0 no
    C7A C7 H7 . . 121.0 no
    C7 C7A C4A . . 121.16(15) no
    C7 C7A N1 . . 127.14(14) no
    C4A C7A N1 . . 111.69(14) no
    N1 C8 C9 . . 108.08(12) no
    N1 C8 H8A . . 110.1 no
    C9 C8 H8A . . 110.1 no
    N1 C8 H8B . . 110.1 no
    C9 C8 H8B . . 110.1 no
    H8A C8 H8B . . 108.4 no
    C12 C9 C8 . . 108.14(12) no
    C12 C9 C10 . . 110.98(13) no
    C8 C9 C10 . . 109.78(12) no
    C12 C9 H9 . . 109.3 no
    C8 C9 H9 . . 109.3 no
    C10 C9 H9 . . 109.3 no
    C11 C10 C9 . . 111.33(13) no
    C11 C10 H10A . . 109.4 no
    C9 C10 H10A . . 109.4 no
    C11 C10 H10B . . 109.4 no
    C9 C10 H10B . . 109.4 no
    H10A C10 H10B . . 108.0 no
    C2 C11 C21 . . 117.09(14) no
    C2 C11 C10 . . 117.58(13) no
    C21 C11 C10 . . 125.28(14) no
    O13 C12 C14 . . 120.88(14) no
    O13 C12 C9 . . 117.73(13) no
    C14 C12 C9 . . 121.34(13) no
    C19 C14 C15 . . 118.16(14) no
    C19 C14 C12 . . 122.58(14) no
    C15 C14 C12 . . 119.26(14) no
    O15 C15 C16 . . 117.44(14) no
    O15 C15 C14 . . 122.32(14) no
    C16 C15 C14 . . 120.24(15) no
    C15 O15 H151 . . 109.5 no
    C17 C16 C15 . . 119.88(16) no
    C17 C16 H16 . . 120.1 no
    C15 C16 H16 . . 120.1 no
    C16 C17 C18 . . 120.74(16) no
    C16 C17 H17 . . 119.6 no
    C18 C17 H17 . . 119.6 no
    C19 C18 C17 . . 119.53(16) no
    C19 C18 H18 . . 120.2 no
    C17 C18 H18 . . 120.2 no
    C18 C19 C14 . . 121.37(15) no
    C18 C19 H19 . . 119.3 no
    C14 C19 H19 . . 119.3 no
    O22 C21 C11 . . 118.72(14) no
    O22 C21 C22 . . 116.56(13) no
    C11 C21 C22 . . 124.71(14) no
    C27 C22 C23 . . 116.33(15) no
    C27 C22 C21 . . 124.81(14) no
    C23 C22 C21 . . 118.86(14) no
    O23 C23 C24 . . 116.97(14) no
    O23 C23 C22 . . 121.86(15) no
    C24 C23 C22 . . 121.18(15) no
    C23 O23 H231 . . 103.8 no
    C25 C24 C23 . . 120.31(15) no
    C25 C24 H24 . . 119.8 no
    C23 C24 H24 . . 119.8 no
    C24 C25 C26 . . 119.94(16) no
    C24 C25 H25 . . 120.0 no
    C26 C25 H25 . . 120.0 no
    C27 C26 C25 . . 119.70(16) no
    C27 C26 H26 . . 120.1 no
    C25 C26 H26 . . 120.1 no
    C26 C27 C22 . . 122.26(15) no
    C26 C27 H27 . . 118.9 no
    C22 C27 H27 . . 118.9 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
    C7A N1 C2 C11 . . . . 179.53(13) no
    C8 N1 C2 C11 . . . . 1.7(2) no
    C7A N1 C2 S3 . . . .  -.79(16) no
    C8 N1 C2 S3 . . . . -178.60(11) no
    N1 C2 S3 C4A . . . .  .27(11) no
    C11 C2 S3 C4A . . . . 179.95(14) no
    C5 C4 C4A C7A . . . .  -.4(2) no
    C5 C4 C4A S3 . . . . -178.15(13) no
    C2 S3 C4A C4 . . . . 178.21(15) no
    C2 S3 C4A C7A . . . .  .28(12) no
    C4A C4 C5 C6 . . . .  .3(3) no
    C4 C5 C6 C7 . . . .  .2(3) no
    C5 C6 C7 C7A . . . .  -.5(2) no
    C6 C7 C7A C4A . . . .  .4(2) no
    C6 C7 C7A N1 . . . . 179.14(14) no
    C4 C4A C7A C7 . . . .  .0(2) no
    S3 C4A C7A C7 . . . . 178.13(12) no
    C4 C4A C7A N1 . . . . -178.87(14) no
    S3 C4A C7A N1 . . . .  -.76(16) no
    C2 N1 C7A C7 . . . . -177.80(14) no
    C8 N1 C7A C7 . . . .  .0(2) no
    C2 N1 C7A C4A . . . . 1.01(18) no
    C8 N1 C7A C4A . . . . 178.80(13) no
    C2 N1 C8 C9 . . . . -34.14(19) no
    C7A N1 C8 C9 . . . . 148.21(14) no
    N1 C8 C9 C12 . . . . -179.83(12) no
    N1 C8 C9 C10 . . . . 58.95(16) no
    C12 C9 C10 C11 . . . . -173.14(12) no
    C8 C9 C10 C11 . . . . -53.65(16) no
    N1 C2 C11 C21 . . . . -177.05(13) no
    S3 C2 C11 C21 . . . . 3.3(2) no
    N1 C2 C11 C10 . . . . 5.2(2) no
    S3 C2 C11 C10 . . . . -174.40(11) no
    C9 C10 C11 C2 . . . . 21.52(18) no
    C9 C10 C11 C21 . . . . -155.98(14) no
    C8 C9 C12 O13 . . . . -50.82(19) no
    C10 C9 C12 O13 . . . . 69.65(18) no
    C8 C9 C12 C14 . . . . 126.66(15) no
    C10 C9 C12 C14 . . . . -112.88(16) no
    O13 C12 C14 C19 . . . . -171.61(15) no
    C9 C12 C14 C19 . . . . 11.0(2) no
    O13 C12 C14 C15 . . . . 9.3(2) no
    C9 C12 C14 C15 . . . . -168.11(13) no
    C19 C14 C15 O15 . . . . 178.36(14) no
    C12 C14 C15 O15 . . . . -2.5(2) no
    C19 C14 C15 C16 . . . . -3.0(2) no
    C12 C14 C15 C16 . . . . 176.10(14) no
    O15 C15 C16 C17 . . . . -178.33(15) no
    C14 C15 C16 C17 . . . . 3.0(2) no
    C15 C16 C17 C18 . . . .  -.8(3) no
    C16 C17 C18 C19 . . . . -1.3(3) no
    C17 C18 C19 C14 . . . . 1.2(2) no
    C15 C14 C19 C18 . . . .  .9(2) no
    C12 C14 C19 C18 . . . . -178.19(15) no
    C2 C11 C21 O22 . . . .  -.2(2) no
    C10 C11 C21 O22 . . . . 177.32(13) no
    C2 C11 C21 C22 . . . . -178.54(13) no
    C10 C11 C21 C22 . . . . -1.0(2) no
    O22 C21 C22 C27 . . . . 161.07(14) no
    C11 C21 C22 C27 . . . . -20.5(2) no
    O22 C21 C22 C23 . . . . -18.2(2) no
    C11 C21 C22 C23 . . . . 160.22(14) no
    C27 C22 C23 O23 . . . . -174.36(14) no
    C21 C22 C23 O23 . . . . 4.9(2) no
    C27 C22 C23 C24 . . . . 6.1(2) no
    C21 C22 C23 C24 . . . . -174.59(14) no
    O23 C23 C24 C25 . . . . 177.01(14) no
    C22 C23 C24 C25 . . . . -3.4(2) no
    C23 C24 C25 C26 . . . . -1.3(3) no
    C24 C25 C26 C27 . . . . 3.1(3) no
    C25 C26 C27 C22 . . . .  -.2(3) no
    C23 C22 C27 C26 . . . . -4.3(2) no
    C21 C22 C27 C26 . . . . 176.42(14) 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
    _geom_hbond_publ_flag
    O15 H151 O13 .  .93 1.74 2.5527(18) 143.8 y
    O23 H231 O22 . 1.03 1.54 2.4919(18) 151.8 y
    C4 H4 O15 1_554  .95 2.46 3.345(2) 154.4 y
    C9 H9 O22 2_665 1.00 2.53 3.498(2) 162.1 y
    C19 H19 O22 2_665  .95 2.51 3.415(2) 159.1 y
    C24 H24 O23 2_675  .95 2.53 3.474(2) 171.2 y
