data_General
_audit_creation_date                    2012-06-21
_audit_creation_method                 'by CrystalStructure 4.0'
_audit_update_record                    ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic           ?
_journal_date_from_coeditor             ?
_journal_date_accepted                  ?
_journal_coeditor_code                  ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name              'ENTER NAME'
_publ_contact_author_email             'ENTER EMAIL ADDRESS'
_publ_contact_author_fax               'ENTER FAX NUMBER'
_publ_contact_author_phone             'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal                'ENTER JOURNAL NAME HERE'
_publ_requested_category               'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name           ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, 
    G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, 
    R. Spagna (2005) 
    SIR2004

    Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122.

    Rigaku (1998). REQAB. 
    Rigaku Corporation, Tokyo, Japan.

;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_STDH1FS

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum                  'C12 H12 Cl N5 O3'
_chemical_formula_moiety               'C12 H12 Cl N5 O3'
_chemical_formula_weight                309.71
_chemical_melting_point                 ?
_chemical_absolute_configuration        ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M         'C 1 2 1'
_symmetry_space_group_name_Hall        'C 2y'
_symmetry_Int_Tables_number             5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1   '+X,+Y,+Z'
2   '-X,+Y,-Z'
3   '1/2+X,1/2+Y,+Z'
4   '1/2-X,1/2+Y,-Z'
#------------------------------------------------------------------------------
_cell_length_a                          19.105(19)
_cell_length_b                          9.058(9)
_cell_length_c                          7.374(7)
_cell_angle_alpha                       90.0000
_cell_angle_beta                        94.78(3)
_cell_angle_gamma                       90.0000
_cell_volume                            1272(2)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           1256
_cell_measurement_theta_min             3.21
_cell_measurement_theta_max             25.31
_cell_measurement_temperature           93
#------------------------------------------------------------------------------
_exptl_crystal_description              prism
_exptl_crystal_colour                   colorless
_exptl_crystal_size_max                 0.200
_exptl_crystal_size_mid                 0.030
_exptl_crystal_size_min                 0.030
_exptl_crystal_density_diffrn           1.618
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method          'not measured'
_exptl_crystal_F_000                    640.00
_exptl_absorpt_coefficient_mu           0.320
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details         'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min         0.163
_exptl_absorpt_correction_T_max         0.990

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature             93
_diffrn_radiation_type                 'Mo K\a'
_diffrn_radiation_wavelength            0.71075
_diffrn_measurement_device_type        'Rigaku Mercury70'
_diffrn_measurement_method              ω
_diffrn_detector_area_resol_mean        7.353
_diffrn_reflns_number                   4014
_diffrn_reflns_av_R_equivalents         0.0908
_diffrn_reflns_theta_max                25.34
_diffrn_reflns_theta_full               25.34
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full    0.990
_diffrn_reflns_limit_h_min             -22
_diffrn_reflns_limit_h_max              17
_diffrn_reflns_limit_k_min             -9
_diffrn_reflns_limit_k_max              10
_diffrn_reflns_limit_l_min             -8
_diffrn_reflns_limit_l_max              8
_diffrn_standards_number                0
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total                    1980
_reflns_number_gt                       1739
_reflns_threshold_expression            F²>2.0σ(F²)
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_R_factor_gt                  0.0621
_refine_ls_wR_factor_ref                0.1516
_refine_ls_number_restraints            1
_refine_ls_hydrogen_treatment           constr
_refine_ls_number_reflns                1980
_refine_ls_number_parameters            192
_refine_ls_goodness_of_fit_ref          1.099
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.0620P)²+0.1929P] 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                 0.000
_refine_diff_density_max                0.370
_refine_diff_density_min               -0.480
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?
_refine_ls_abs_structure_details
            'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  755 Friedel Pairs'
_refine_ls_abs_structure_Flack         -0.17(13)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Cl' 'Cl'  0.1484 0.1585 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'O' 'O'  0.0106 0.0060 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'N' 'N'  0.0061 0.0033 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'C' 'C'  0.0033 0.0016 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Cl16 Cl 0.75258(5) 0.59586(12) 1.01572(14) 0.0345(3) Uani 1.0 4 d . . .
 O12 O 0.58276(12) 0.5548(3) 0.9892(4) 0.0194(7) Uani 1.0 4 d . . .
 O13 O 0.59461(13) 0.4878(3) 0.5126(4) 0.0216(7) Uani 1.0 4 d . . .
 O14 O 0.60019(12) 0.2699(3) 0.7385(4) 0.0235(7) Uani 1.0 4 d . . .
 N1 N 0.38198(16) 1.0061(4) 0.6231(4) 0.0187(8) Uani 1.0 4 d . . .
 N3 N 0.42322(15) 0.7549(4) 0.6616(4) 0.0178(8) Uani 1.0 4 d . . .
 N6 N 0.45417(16) 1.2096(4) 0.6836(4) 0.0203(8) Uani 1.0 4 d . . .
 N7 N 0.56782(16) 0.9842(4) 0.8255(4) 0.0172(8) Uani 1.0 4 d . . .
 N9 N 0.54609(15) 0.7412(4) 0.7926(4) 0.0161(8) Uani 1.0 4 d . . .
 C2 C 0.37498(18) 0.8596(5) 0.6165(5) 0.0175(9) Uani 1.0 4 d . . .
 C4 C 0.48482(17) 0.8135(4) 0.7293(5) 0.0162(9) Uani 1.0 4 d . . .
 C5 C 0.49880(19) 0.9642(4) 0.7496(5) 0.0172(9) Uani 1.0 4 d . . .
 C6 C 0.4453(2) 1.0642(4) 0.6845(5) 0.0187(10) Uani 1.0 4 d . . .
 C8 C 0.59277(18) 0.8499(4) 0.8471(5) 0.0170(9) Uani 1.0 4 d . . .
 C10 C 0.3061(2) 0.8023(5) 0.5513(6) 0.0224(10) Uani 1.0 4 d . . .
 C11 C 0.2525(2) 0.7418(5) 0.5017(5) 0.0251(11) Uani 1.0 4 d . . .
 C12 C 0.55810(18) 0.5838(4) 0.8064(5) 0.0153(9) Uani 1.0 4 d . . .
 C13 C 0.61715(18) 0.5256(4) 0.6941(5) 0.0156(9) Uani 1.0 4 d . . .
 C14 C 0.64263(19) 0.3892(4) 0.8014(5) 0.0176(10) Uani 1.0 4 d . . .
 C15 C 0.63081(19) 0.4299(4) 0.9966(6) 0.0197(10) Uani 1.0 4 d . . .
 C16 C 0.6952(2) 0.4700(5) 1.1199(6) 0.0247(10) Uani 1.0 4 d . . .
 H6A H 0.4193 1.2676 0.6435 0.0243 Uiso 1.0 4 calc R . .
 H6B H 0.4949 1.2480 0.7231 0.0243 Uiso 1.0 4 calc R . .
 H8 H 0.6393 0.8299 0.8965 0.0204 Uiso 1.0 4 calc R . .
 H11 H 0.2098 0.6935 0.4622 0.0301 Uiso 1.0 4 calc R . .
 H12 H 0.5134 0.5288 0.7737 0.0184 Uiso 1.0 4 calc R . .
 H13 H 0.6559 0.5999 0.6953 0.0187 Uiso 1.0 4 calc R . .
 H13A H 0.5900 0.5649 0.4495 0.0260 Uiso 1.0 4 calc R . .
 H14 H 0.6934 0.3691 0.7874 0.0211 Uiso 1.0 4 calc R . .
 H14A H 0.5983 0.2666 0.6243 0.0282 Uiso 1.0 4 calc R . .
 H15 H 0.6072 0.3447 1.0525 0.0236 Uiso 1.0 4 calc R . .
 H16A H 0.7216 0.3788 1.1547 0.0297 Uiso 1.0 4 calc R . .
 H16B H 0.6802 0.5153 1.2325 0.0297 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection
                               'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement             'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction              'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution          'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement        'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material        'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics          'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl16 C16 1.797(5) yes . .
O12 C12 1.415(5) yes . .
O12 C15 1.455(5) yes . .
O13 C13 1.414(5) yes . .
O14 C14 1.406(5) yes . .
N1 C2 1.334(5) yes . .
N1 C6 1.362(5) yes . .
N3 C2 1.345(5) yes . .
N3 C4 1.349(5) yes . .
N6 C6 1.328(5) yes . .
N7 C5 1.401(5) yes . .
N7 C8 1.311(5) yes . .
N9 C4 1.388(5) yes . .
N9 C8 1.366(5) yes . .
N9 C12 1.446(5) yes . .
C2 C10 1.458(6) yes . .
C4 C5 1.396(6) yes . .
C5 C6 1.420(5) yes . .
C10 C11 1.192(6) yes . .
C12 C13 1.547(6) yes . .
C13 C14 1.525(5) yes . .
C14 C15 1.521(6) yes . .
C15 C16 1.512(6) yes . .
O13 H13A 0.840 no . .
O14 H14A 0.840 no . .
N6 H6A 0.880 no . .
N6 H6B 0.880 no . .
C8 H8 0.950 no . .
C11 H11 0.950 no . .
C12 H12 1.000 no . .
C13 H13 1.000 no . .
C14 H14 1.000 no . .
C15 H15 1.000 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C12 O12 C15 109.8(3) yes . . .
C2 N1 C6 118.7(3) yes . . .
C2 N3 C4 111.9(3) yes . . .
C5 N7 C8 104.4(3) yes . . .
C4 N9 C8 105.7(3) yes . . .
C4 N9 C12 127.8(3) yes . . .
C8 N9 C12 126.4(3) yes . . .
N1 C2 N3 128.9(4) yes . . .
N1 C2 C10 116.8(4) yes . . .
N3 C2 C10 114.3(4) yes . . .
N3 C4 N9 128.6(4) yes . . .
N3 C4 C5 125.3(4) yes . . .
N9 C4 C5 106.1(3) yes . . .
N7 C5 C4 109.6(3) yes . . .
N7 C5 C6 132.8(4) yes . . .
C4 C5 C6 117.5(4) yes . . .
N1 C6 N6 119.5(4) yes . . .
N1 C6 C5 117.4(4) yes . . .
N6 C6 C5 123.1(4) yes . . .
N7 C8 N9 114.3(3) yes . . .
C2 C10 C11 173.5(5) yes . . .
O12 C12 N9 106.7(3) yes . . .
O12 C12 C13 104.3(3) yes . . .
N9 C12 C13 114.7(3) yes . . .
O13 C13 C12 114.3(3) yes . . .
O13 C13 C14 110.8(3) yes . . .
C12 C13 C14 102.4(3) yes . . .
O14 C14 C13 107.5(3) yes . . .
O14 C14 C15 111.8(3) yes . . .
C13 C14 C15 103.2(3) yes . . .
O12 C15 C14 107.2(3) yes . . .
O12 C15 C16 108.4(3) yes . . .
C14 C15 C16 116.7(4) yes . . .
Cl16 C16 C15 112.9(3) yes . . .
C13 O13 H13A 109.471 no . . .
C14 O14 H14A 109.475 no . . .
C6 N6 H6A 120.004 no . . .
C6 N6 H6B 120.001 no . . .
H6A N6 H6B 119.995 no . . .
N7 C8 H8 122.870 no . . .
N9 C8 H8 122.867 no . . .
C10 C11 H11 179.998 no . . .
O12 C12 H12 110.297 no . . .
N9 C12 H12 110.300 no . . .
C13 C12 H12 110.295 no . . .
O13 C13 H13 109.733 no . . .
C12 C13 H13 109.736 no . . .
C14 C13 H13 109.735 no . . .
O14 C14 H14 111.325 no . . .
C13 C14 H14 111.327 no . . .
C15 C14 H14 111.324 no . . .
O12 C15 H15 108.079 no . . .
C14 C15 H15 108.079 no . . .
C16 C15 H15 108.081 no . . .
Cl16 C16 H16A 108.996 no . . .
Cl16 C16 H16B 108.999 no . . .
C15 C16 H16A 108.994 no . . .
C15 C16 H16B 108.993 no . . .
H16A C16 H16B 107.783 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C12 O12 C15 C14 6.4(4) no . . . .
C12 O12 C15 C16 133.2(3) no . . . .
C15 O12 C12 N9 -148.4(3) no . . . .
C15 O12 C12 C13 -26.7(3) no . . . .
C2 N1 C6 N6 176.7(3) no . . . .
C2 N1 C6 C5 -4.1(5) no . . . .
C6 N1 C2 N3 -0.8(6) no . . . .
C6 N1 C2 C10 179.5(3) no . . . .
C2 N3 C4 N9 178.9(3) no . . . .
C2 N3 C4 C5 -0.8(5) no . . . .
C4 N3 C2 N1 3.3(5) no . . . .
C4 N3 C2 C10 -176.9(3) no . . . .
C5 N7 C8 N9 -0.2(4) no . . . .
C8 N7 C5 C4 0.3(4) no . . . .
C8 N7 C5 C6 -175.8(4) no . . . .
C4 N9 C8 N7 0.1(4) no . . . .
C8 N9 C4 N3 -179.6(3) no . . . .
C8 N9 C4 C5 0.1(4) no . . . .
C4 N9 C12 O12 -125.2(4) no . . . .
C4 N9 C12 C13 119.8(4) no . . . .
C12 N9 C4 N3 -2.0(6) no . . . .
C12 N9 C4 C5 177.7(3) no . . . .
C8 N9 C12 O12 51.9(5) no . . . .
C8 N9 C12 C13 -63.0(4) no . . . .
C12 N9 C8 N7 -177.6(3) no . . . .
N3 C4 C5 N7 179.5(3) no . . . .
N3 C4 C5 C6 -3.7(6) no . . . .
N9 C4 C5 N7 -0.3(4) no . . . .
N9 C4 C5 C6 176.5(3) no . . . .
N7 C5 C6 N1 -178.0(4) no . . . .
N7 C5 C6 N6 1.1(7) no . . . .
C4 C5 C6 N1 6.1(5) no . . . .
C4 C5 C6 N6 -174.8(3) no . . . .
O12 C12 C13 O13 156.0(3) no . . . .
O12 C12 C13 C14 36.2(3) no . . . .
N9 C12 C13 O13 -87.7(4) no . . . .
N9 C12 C13 C14 152.5(3) no . . . .
O13 C13 C14 O14 -35.4(4) no . . . .
O13 C13 C14 C15 -153.7(3) no . . . .
C12 C13 C14 O14 86.8(3) no . . . .
C12 C13 C14 C15 -31.5(3) no . . . .
O14 C14 C15 O12 -98.4(3) no . . . .
O14 C14 C15 C16 139.9(3) no . . . .
C13 C14 C15 O12 16.8(4) no . . . .
C13 C14 C15 C16 -104.9(3) no . . . .
O12 C15 C16 Cl16 -75.0(4) no . . . .
C14 C15 C16 Cl16 46.1(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl16 O12 3.255(4) no . .
Cl16 C13 3.421(5) no . .
Cl16 C14 3.140(4) no . .
O12 O13 3.593(5) no . .
O12 O14 3.208(4) no . .
O12 C4 3.474(5) no . .
O12 C8 2.883(5) no . .
O13 O14 2.579(4) no . .
O13 N9 3.273(5) no . .
O14 C12 3.008(5) no . .
N1 C4 2.694(5) no . .
N1 C11 3.505(6) no . .
N3 N7 3.585(5) no . .
N3 C6 2.837(6) no . .
N3 C8 3.517(6) no . .
N3 C11 3.376(6) no . .
N3 C12 3.118(5) no . .
N6 N7 3.099(5) no . .
N6 C2 3.530(6) no . .
N9 C2 3.580(6) no . .
N9 C6 3.557(6) no . .
N9 C15 3.525(6) no . .
C2 C5 2.659(6) no . .
C4 C10 3.556(6) no . .
C6 C8 3.548(6) no . .
C8 C13 3.195(6) no . .
C12 C16 3.502(6) no . .
C13 C16 3.400(6) no . .
Cl16 O14 3.583(4) no . 4_657
Cl16 C14 3.526(5) no . 4_657
O12 O12 3.179(5) no . 2_657
O12 N3 3.159(5) no . 2_657
O12 N9 3.487(5) no . 2_657
O12 C4 3.452(5) no . 2_657
O12 C12 3.203(5) no . 2_657
O13 N3 2.747(5) no . 2_656
O13 N6 3.014(5) no . 2_646
O13 C2 3.560(6) no . 2_656
O13 C10 3.476(6) no . 2_656
O14 Cl16 3.583(4) no . 4_647
O14 N6 2.838(5) no . 1_545
O14 N6 3.244(5) no . 2_646
O14 N7 2.749(5) no . 1_545
O14 C5 3.385(5) no . 1_545
O14 C6 3.492(5) no . 1_545
O14 C11 3.525(6) no . 3_545
N1 N7 3.526(6) no . 2_656
N1 C11 3.408(6) no . 4_556
N3 O12 3.159(5) no . 2_657
N3 O13 2.747(5) no . 2_656
N3 N9 3.450(6) no . 2_656
N3 C4 3.538(6) no . 2_656
N3 C13 3.384(5) no . 2_656
N6 O13 3.014(5) no . 2_666
N6 O14 2.838(5) no . 1_565
N6 O14 3.244(5) no . 2_666
N6 N6 3.345(5) no . 2_656
N6 C15 3.580(6) no . 2_667
N7 O14 2.749(5) no . 1_565
N7 N1 3.526(6) no . 2_656
N7 C5 3.483(6) no . 2_657
N9 O12 3.487(5) no . 2_657
N9 N3 3.450(6) no . 2_656
C2 O13 3.560(6) no . 2_656
C2 C8 3.525(6) no . 2_656
C4 O12 3.452(5) no . 2_657
C4 N3 3.538(6) no . 2_656
C4 C4 3.478(6) no . 2_656
C4 C8 3.582(6) no . 2_657
C5 O14 3.385(5) no . 1_565
C5 N7 3.483(6) no . 2_657
C5 C6 3.576(6) no . 2_656
C6 O14 3.492(5) no . 1_565
C6 C5 3.576(6) no . 2_656
C6 C6 3.568(6) no . 2_656
C8 C2 3.525(6) no . 2_656
C8 C4 3.582(6) no . 2_657
C10 O13 3.476(6) no . 2_656
C10 C13 3.486(6) no . 2_656
C11 O14 3.525(6) no . 3_455
C11 N1 3.408(6) no . 4_546
C11 C13 3.567(6) no . 2_656
C11 C14 3.442(6) no . 3_455
C11 C16 3.590(6) no . 3_454
C12 O12 3.203(5) no . 2_657
C13 N3 3.384(5) no . 2_656
C13 C10 3.486(6) no . 2_656
C13 C11 3.567(6) no . 2_656
C14 Cl16 3.526(5) no . 4_647
C14 C11 3.442(6) no . 3_545
C15 N6 3.580(6) no . 2_647
C16 C11 3.590(6) no . 3_546
Cl16 H8 3.1034 no . .
Cl16 H13 2.8764 no . .
Cl16 H14 2.8312 no . .
O12 H8 2.8223 no . .
O12 H13 2.7058 no . .
O12 H14 3.1677 no . .
O12 H16A 3.2440 no . .
O12 H16B 2.5013 no . .
O13 H12 2.5979 no . .
O13 H14 2.8612 no . .
O13 H14A 2.1650 no . .
O14 H12 2.8955 no . .
O14 H13 3.1975 no . .
O14 H13A 3.4132 no . .
O14 H15 2.4060 no . .
N1 H6A 2.4747 no . .
N1 H6B 3.1203 no . .
N3 H12 2.7589 no . .
N7 H6B 2.8362 no . .
N9 H13 2.6078 no . .
N9 H13A 3.1639 no . .
C2 H11 3.5944 no . .
C4 H8 3.1064 no . .
C4 H12 2.6510 no . .
C5 H6A 3.2057 no . .
C5 H6B 2.5788 no . .
C5 H8 3.0620 no . .
C8 H12 3.3032 no . .
C8 H13 2.8384 no . .
C12 H8 2.7651 no . .
C12 H13A 2.7563 no . .
C12 H14 3.2466 no . .
C12 H14A 3.2892 no . .
C12 H15 2.9288 no . .
C13 H8 3.1462 no . .
C13 H14A 2.4215 no . .
C13 H15 3.1285 no . .
C14 H12 2.7658 no . .
C14 H13A 3.1383 no . .
C14 H16A 2.9005 no . .
C14 H16B 3.3981 no . .
C15 H12 2.8140 no . .
C15 H13 2.7780 no . .
C15 H14A 3.1347 no . .
C16 H13 3.3713 no . .
C16 H14 2.6144 no . .
H8 H13 2.5918 no . .
H12 H13 2.9011 no . .
H12 H13A 2.9236 no . .
H12 H14A 3.1275 no . .
H12 H15 3.0984 no . .
H13 H13A 2.1425 no . .
H13 H14 2.2948 no . .
H13 H14A 3.2404 no . .
H13A H14 3.5268 no . .
H13A H14A 2.9923 no . .
H14 H14A 2.2892 no . .
H14 H15 2.6680 no . .
H14 H16A 2.7184 no . .
H14 H16B 3.5679 no . .
H14A H15 3.2265 no . .
H15 H16A 2.2722 no . .
H15 H16B 2.4057 no . .
Cl16 H8 3.2041 no . 4_647
Cl16 H14 3.0083 no . 4_657
Cl16 H15 3.5689 no . 4_657
Cl16 H16A 2.9141 no . 4_657
O12 H12 2.6502 no . 2_657
O12 H13A 3.3864 no . 1_556
O13 H6A 2.3068 no . 2_646
O13 H6B 3.3538 no . 1_545
O13 H6B 3.1892 no . 2_646
O13 H11 3.4960 no . 3_545
O13 H12 2.8516 no . 2_656
O13 H16B 2.7502 no . 1_554
O14 H6A 3.4685 no . 1_545
O14 H6A 2.8100 no . 2_646
O14 H6B 2.0146 no . 1_545
O14 H11 3.1183 no . 3_545
N1 H11 2.4834 no . 4_556
N1 H14A 3.0253 no . 2_666
N3 H13 3.2426 no . 2_656
N3 H13A 1.9131 no . 2_656
N3 H16B 3.0789 no . 2_657
N6 H6A 3.5926 no . 2_656
N6 H6B 3.2480 no . 2_656
N6 H11 3.2294 no . 4_556
N6 H12 3.1552 no . 1_565
N6 H13A 3.4486 no . 2_666
N6 H14A 2.8714 no . 1_565
N6 H14A 2.4597 no . 2_666
N6 H15 2.6529 no . 2_667
N7 H14A 3.0381 no . 1_565
N9 H13A 3.4237 no . 2_656
C2 H11 3.4570 no . 4_556
C2 H13 3.3071 no . 2_656
C2 H13A 2.8039 no . 2_656
C2 H16B 3.5031 no . 2_657
C4 H13A 2.9217 no . 2_656
C5 H14A 3.5027 no . 1_565
C6 H11 3.2839 no . 4_556
C6 H14A 3.5108 no . 1_565
C6 H14A 2.9877 no . 2_666
C6 H15 3.3973 no . 2_667
C8 H16A 3.5582 no . 4_657
C10 H8 3.5537 no . 2_656
C10 H11 3.5575 no . 4_556
C10 H13 2.7225 no . 2_656
C10 H13A 2.9265 no . 2_656
C10 H14 2.9429 no . 3_455
C10 H16A 3.2952 no . 3_454
C10 H16B 3.0489 no . 2_657
C11 H6A 3.3752 no . 4_546
C11 H13 2.6922 no . 2_656
C11 H13A 3.4013 no . 2_656
C11 H14 2.7279 no . 3_455
C11 H14A 3.1602 no . 3_455
C11 H16A 2.8616 no . 3_454
C11 H16B 3.0464 no . 2_657
C11 H16B 3.3959 no . 3_454
C12 H6B 3.3108 no . 1_545
C12 H12 3.5223 no . 2_657
C12 H13A 3.2719 no . 2_656
C13 H6A 3.4428 no . 2_646
C13 H6B 3.4499 no . 1_545
C14 H6A 3.5679 no . 2_646
C14 H6B 3.1080 no . 1_545
C14 H11 3.4028 no . 3_545
C15 H6A 3.2473 no . 2_647
C15 H6B 3.5567 no . 1_545
C15 H12 3.4701 no . 2_657
C16 H6A 3.4395 no . 2_647
C16 H8 3.4178 no . 4_647
C16 H11 3.5502 no . 3_546
C16 H13A 3.3913 no . 1_556
H6A O13 2.3068 no . 2_666
H6A O14 3.4685 no . 1_565
H6A O14 2.8100 no . 2_666
H6A N6 3.5926 no . 2_656
H6A C11 3.3752 no . 4_556
H6A C13 3.4428 no . 2_666
H6A C14 3.5679 no . 2_666
H6A C15 3.2473 no . 2_667
H6A C16 3.4395 no . 2_667
H6A H6B 3.2806 no . 2_656
H6A H11 2.6118 no . 4_556
H6A H12 3.0766 no . 1_565
H6A H13A 2.7807 no . 2_666
H6A H14A 3.4350 no . 1_565
H6A H14A 1.9755 no . 2_666
H6A H15 2.4413 no . 2_667
H6A H16A 3.3375 no . 2_667
H6A H16B 3.1262 no . 2_667
H6B O13 3.3538 no . 1_565
H6B O13 3.1892 no . 2_666
H6B O14 2.0146 no . 1_565
H6B N6 3.2480 no . 2_656
H6B C12 3.3108 no . 1_565
H6B C13 3.4499 no . 1_565
H6B C14 3.1080 no . 1_565
H6B C15 3.5567 no . 1_565
H6B H6A 3.2806 no . 2_656
H6B H6B 3.3128 no . 2_656
H6B H12 2.5906 no . 1_565
H6B H13A 3.4855 no . 2_666
H6B H14A 2.1685 no . 1_565
H6B H14A 3.0015 no . 2_666
H6B H15 3.2247 no . 1_565
H6B H15 2.8015 no . 2_667
H8 Cl16 3.2041 no . 4_657
H8 C10 3.5537 no . 2_656
H8 C16 3.4178 no . 4_657
H8 H16A 2.7516 no . 4_657
H11 O13 3.4960 no . 3_455
H11 O14 3.1183 no . 3_455
H11 N1 2.4834 no . 4_546
H11 N6 3.2294 no . 4_546
H11 C2 3.4570 no . 4_546
H11 C6 3.2839 no . 4_546
H11 C10 3.5575 no . 4_546
H11 C14 3.4028 no . 3_455
H11 C16 3.5502 no . 3_454
H11 H6A 2.6118 no . 4_546
H11 H13 3.0251 no . 2_656
H11 H14 2.9161 no . 3_455
H11 H14A 2.6126 no . 3_455
H11 H16A 2.8451 no . 3_454
H11 H16B 3.3619 no . 2_657
H11 H16B 3.3947 no . 3_454
H12 O12 2.6502 no . 2_657
H12 O13 2.8516 no . 2_656
H12 N6 3.1552 no . 1_545
H12 C12 3.5223 no . 2_657
H12 C15 3.4701 no . 2_657
H12 H6A 3.0766 no . 1_545
H12 H6B 2.5906 no . 1_545
H12 H12 3.4183 no . 2_657
H12 H13A 2.4858 no . 2_656
H12 H15 3.1975 no . 2_657
H13 N3 3.2426 no . 2_656
H13 C2 3.3071 no . 2_656
H13 C10 2.7225 no . 2_656
H13 C11 2.6922 no . 2_656
H13 H11 3.0251 no . 2_656
H13 H16A 3.5575 no . 4_657
H13 H16B 3.5655 no . 1_554
H13A O12 3.3864 no . 1_554
H13A N3 1.9131 no . 2_656
H13A N6 3.4486 no . 2_646
H13A N9 3.4237 no . 2_656
H13A C2 2.8039 no . 2_656
H13A C4 2.9217 no . 2_656
H13A C10 2.9265 no . 2_656
H13A C11 3.4013 no . 2_656
H13A C12 3.2719 no . 2_656
H13A C16 3.3913 no . 1_554
H13A H6A 2.7807 no . 2_646
H13A H6B 3.4855 no . 2_646
H13A H12 2.4858 no . 2_656
H13A H13A 3.5786 no . 2_656
H13A H15 3.5798 no . 1_554
H13A H16B 2.4880 no . 1_554
H14 Cl16 3.0083 no . 4_647
H14 C10 2.9429 no . 3_545
H14 C11 2.7279 no . 3_545
H14 H11 2.9161 no . 3_545
H14A N1 3.0253 no . 2_646
H14A N6 2.8714 no . 1_545
H14A N6 2.4597 no . 2_646
H14A N7 3.0381 no . 1_545
H14A C5 3.5027 no . 1_545
H14A C6 3.5108 no . 1_545
H14A C6 2.9877 no . 2_646
H14A C11 3.1602 no . 3_545
H14A H6A 3.4350 no . 1_545
H14A H6A 1.9755 no . 2_646
H14A H6B 2.1685 no . 1_545
H14A H6B 3.0015 no . 2_646
H14A H11 2.6126 no . 3_545
H15 Cl16 3.5689 no . 4_647
H15 N6 2.6529 no . 2_647
H15 C6 3.3973 no . 2_647
H15 H6A 2.4413 no . 2_647
H15 H6B 3.2247 no . 1_545
H15 H6B 2.8015 no . 2_647
H15 H12 3.1975 no . 2_657
H15 H13A 3.5798 no . 1_556
H16A Cl16 2.9141 no . 4_647
H16A C8 3.5582 no . 4_647
H16A C10 3.2952 no . 3_546
H16A C11 2.8616 no . 3_546
H16A H6A 3.3375 no . 2_647
H16A H8 2.7516 no . 4_647
H16A H11 2.8451 no . 3_546
H16A H13 3.5575 no . 4_647
H16B O13 2.7502 no . 1_556
H16B N3 3.0789 no . 2_657
H16B C2 3.5031 no . 2_657
H16B C10 3.0489 no . 2_657
H16B C11 3.0464 no . 2_657
H16B C11 3.3959 no . 3_546
H16B H6A 3.1262 no . 2_647
H16B H11 3.3619 no . 2_657
H16B H11 3.3947 no . 3_546
H16B H13 3.5655 no . 1_556
H16B H13A 2.4880 no . 1_556

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O13 H13A N3 . . 2_656 2.747(5) 0.840 1.913 171.5 no
O14 H14A O13 . . . 2.579(4) 0.840 2.165 110.2 no
N6 H6A O13 . . 2_666 3.014(5) 0.880 2.307 137.4 no
N6 H6B O14 . . 1_565 2.838(5) 0.880 2.015 155.4 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
