data_General
_audit_creation_date                    2019-09-04
_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, 
    D. Siliqi, R. Spagna (2007) 
    SIR2008

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

;
_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_AA990PTLCb2_0ama

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

_chemical_formula_sum                  'C6 H11 Cl N2 O2'
_chemical_formula_moiety               'C6 H11 Cl N2 O2'
_chemical_formula_weight                178.62
_chemical_melting_point                 ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting                  triclinic
_symmetry_space_group_name_H-M         'P -1'
_symmetry_space_group_name_Hall        '-P 1'
_symmetry_Int_Tables_number             2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1   '+X,+Y,+Z'
2   '-X,-Y,-Z'
#------------------------------------------------------------------------------
_cell_length_a                          5.360(7)
_cell_length_b                          9.166(14)
_cell_length_c                          18.17(3)
_cell_angle_alpha                       94.47(3)
_cell_angle_beta                        94.802(14)
_cell_angle_gamma                       101.150(16)
_cell_volume                            869(2)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           1510
_cell_measurement_theta_min             2.2605
_cell_measurement_theta_max             26.456
_cell_measurement_temperature           90
#------------------------------------------------------------------------------
_exptl_crystal_description              NONE
_exptl_crystal_colour                   NONE
_exptl_crystal_size_max                 0.140
_exptl_crystal_size_mid                 0.052
_exptl_crystal_size_min                 0.046
_exptl_crystal_density_diffrn           1.366
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method          'not measured'
_exptl_crystal_F_000                    376.00
_exptl_absorpt_coefficient_mu           0.395
_exptl_absorpt_correction_type          none

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

_diffrn_ambient_temperature             90
_diffrn_radiation_type                 'Mo K\a'
_diffrn_radiation_wavelength            0.71069
_diffrn_measurement_device_type        'CCD area detector'
_diffrn_reflns_number                   7234
_diffrn_reflns_av_R_equivalents         0.0191
_diffrn_reflns_theta_max                25.34
_diffrn_reflns_theta_full               25.34
_diffrn_measured_fraction_theta_max     0.949
_diffrn_measured_fraction_theta_full    0.949
_diffrn_reflns_limit_h_min             -6
_diffrn_reflns_limit_h_max              6
_diffrn_reflns_limit_k_min             -11
_diffrn_reflns_limit_k_max              6
_diffrn_reflns_limit_l_min             -18
_diffrn_reflns_limit_l_max              21
_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                    3023
_reflns_number_gt                       2469
_reflns_threshold_expression            F²>2.0σ(F²)
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_R_factor_gt                  0.1346
_refine_ls_wR_factor_ref                0.4165
_refine_ls_number_restraints            0
_refine_ls_hydrogen_treatment           constr
_refine_ls_number_reflns                3023
_refine_ls_number_parameters            199
_refine_ls_goodness_of_fit_ref          1.082
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
          'w = 1/[σ²(Fo²)+(0.1727P)²+26.4447P] 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                1.940
_refine_diff_density_min               -0.880
_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'  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)
;
  'Cl' 'Cl'  0.1484 0.1585 
;
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)
;
  'O' 'O'  0.0106 0.0060 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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
 Cl1 Cl 0.3007(5) 0.2930(3) 0.40257(14) 0.0224(7) Uani 1.0 2 d . . .
 Cl2 Cl 0.3817(5) 0.8193(3) 1.09719(15) 0.0239(7) Uani 1.0 2 d . . .
 O1 O 0.2067(13) -0.0026(8) 0.5744(4) 0.0198(16) Uani 1.0 2 d . . .
 O2 O 0.8320(15) 1.0086(9) 1.0706(5) 0.0277(18) Uani 1.0 2 d . . .
 O17 O 0.7806(15) 0.4885(9) 0.4290(5) 0.0280(18) Uani 1.0 2 d . . .
 O18 O 0.1519(14) 0.4625(8) 0.9241(4) 0.0205(16) Uani 1.0 2 d . . .
 N3 N 0.2408(16) 0.5861(9) 0.9776(5) 0.0169(18) Uani 1.0 2 d . . .
 N14 N 0.2518(16) 0.1009(9) 0.5206(5) 0.0169(18) Uani 1.0 2 d . . .
 N15 N 0.7477(16) 0.3909(9) 0.4850(5) 0.0212(19) Uani 1.0 2 d . . .
 N16 N 0.7585(16) 0.8907(9) 1.0123(5) 0.0194(19) Uani 1.0 2 d . . .
 C2 C 0.604(2) 0.6434(12) 0.8988(7) 0.022(3) Uani 1.0 2 d . . .
 C3 C 0.5543(19) 0.7997(11) 1.0215(6) 0.018(2) Uani 1.0 2 d . . .
 C4 C 0.4739(19) 0.1859(11) 0.5324(7) 0.021(3) Uani 1.0 2 d . . .
 C5 C 0.4542(19) 0.6698(11) 0.9636(6) 0.019(3) Uani 1.0 2 d . . .
 C6 C 0.5316(19) 0.2965(11) 0.4768(6) 0.019(3) Uani 1.0 2 d . . .
 C7 C 0.569(2) 0.7490(13) 0.8375(7) 0.025(3) Uani 1.0 2 d . . .
 C8 C 0.637(3) 0.2883(12) 0.6644(7) 0.027(3) Uani 1.0 2 d . . .
 C9 C 0.871(3) 0.3140(13) 0.7248(7) 0.029(3) Uani 1.0 2 d . . .
 C10 C 0.293(3) 0.7183(13) 0.7994(7) 0.028(3) Uani 1.0 2 d . . .
 C11 C 0.254(3) 0.8344(14) 0.7445(7) 0.034(3) Uani 1.0 2 d . . .
 C12 C 0.947(3) 0.1712(14) 0.7505(7) 0.030(3) Uani 1.0 2 d . . .
 C13 C 0.673(2) 0.1841(12) 0.5960(6) 0.020(2) Uani 1.0 2 d . . .
 H2A H 0.5495 0.5405 0.8776 0.0267 Uiso 1.0 2 calc R . .
 H2B H 0.7843 0.6587 0.9164 0.0267 Uiso 1.0 2 calc R . .
 H7A H 0.6137 0.8518 0.8595 0.0302 Uiso 1.0 2 calc R . .
 H7B H 0.6853 0.7369 0.8004 0.0302 Uiso 1.0 2 calc R . .
 H8A H 0.4835 0.2443 0.6859 0.0324 Uiso 1.0 2 calc R . .
 H8B H 0.6142 0.3838 0.6484 0.0324 Uiso 1.0 2 calc R . .
 H9A H 1.0170 0.3730 0.7054 0.0348 Uiso 1.0 2 calc R . .
 H9B H 0.8328 0.3723 0.7678 0.0348 Uiso 1.0 2 calc R . .
 H10A H 0.2542 0.6193 0.7729 0.0341 Uiso 1.0 2 calc R . .
 H10B H 0.1749 0.7204 0.8370 0.0341 Uiso 1.0 2 calc R . .
 H11A H 0.0806 0.8116 0.7220 0.0412 Uiso 1.0 2 calc R . .
 H11B H 0.2888 0.9324 0.7707 0.0412 Uiso 1.0 2 calc R . .
 H11C H 0.3681 0.8314 0.7067 0.0412 Uiso 1.0 2 calc R . .
 H12A H 1.0919 0.1978 0.7873 0.0356 Uiso 1.0 2 calc R . .
 H12B H 0.8066 0.1130 0.7714 0.0356 Uiso 1.0 2 calc R . .
 H12C H 0.9912 0.1137 0.7088 0.0356 Uiso 1.0 2 calc R . .
 H13A H 0.8418 0.2167 0.5806 0.0236 Uiso 1.0 2 calc R . .
 H13B H 0.6594 0.0829 0.6098 0.0236 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection              Unknown
_computing_cell_refinement              Unknown
_computing_data_reduction               Unknown
_computing_structure_solution          'Il Milione (Burla, et al., 2007)'
_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
Cl1 C6 1.747(11) yes . .
Cl2 C3 1.738(12) yes . .
O1 N14 1.418(12) yes . .
O2 N16 1.426(11) yes . .
O17 N15 1.407(13) yes . .
O18 N3 1.413(10) yes . .
N3 C5 1.304(13) yes . .
N14 C4 1.282(12) yes . .
N15 C6 1.294(12) yes . .
N16 C3 1.273(13) yes . .
C2 C5 1.512(16) yes . .
C2 C7 1.554(17) yes . .
C3 C5 1.508(14) yes . .
C4 C6 1.494(16) yes . .
C4 C13 1.509(15) yes . .
C7 C10 1.546(15) yes . .
C8 C9 1.566(17) yes . .
C8 C13 1.555(16) yes . .
C9 C12 1.539(19) yes . .
C10 C11 1.545(19) yes . .
C2 H2A 0.970 no . .
C2 H2B 0.970 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.960 no . .
C11 H11B 0.960 no . .
C11 H11C 0.960 no . .
C12 H12A 0.960 no . .
C12 H12B 0.960 no . .
C12 H12C 0.960 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 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
O18 N3 C5 113.2(9) yes . . .
O1 N14 C4 112.7(9) yes . . .
O17 N15 C6 114.4(9) yes . . .
O2 N16 C3 113.2(9) yes . . .
C5 C2 C7 112.3(10) yes . . .
Cl2 C3 N16 123.1(8) yes . . .
Cl2 C3 C5 118.1(7) yes . . .
N16 C3 C5 118.8(10) yes . . .
N14 C4 C6 114.8(10) yes . . .
N14 C4 C13 126.2(10) yes . . .
C6 C4 C13 119.0(8) yes . . .
N3 C5 C2 126.2(9) yes . . .
N3 C5 C3 113.7(10) yes . . .
C2 C5 C3 120.1(8) yes . . .
Cl1 C6 N15 122.3(9) yes . . .
Cl1 C6 C4 118.0(7) yes . . .
N15 C6 C4 119.7(10) yes . . .
C2 C7 C10 112.6(9) yes . . .
C9 C8 C13 111.8(10) yes . . .
C8 C9 C12 115.4(9) yes . . .
C7 C10 C11 112.0(10) yes . . .
C4 C13 C8 111.0(10) yes . . .
C5 C2 H2A 109.149 no . . .
C5 C2 H2B 109.155 no . . .
C7 C2 H2A 109.149 no . . .
C7 C2 H2B 109.153 no . . .
H2A C2 H2B 107.871 no . . .
C2 C7 H7A 109.063 no . . .
C2 C7 H7B 109.072 no . . .
C10 C7 H7A 109.076 no . . .
C10 C7 H7B 109.075 no . . .
H7A C7 H7B 107.828 no . . .
C9 C8 H8A 109.244 no . . .
C9 C8 H8B 109.247 no . . .
C13 C8 H8A 109.254 no . . .
C13 C8 H8B 109.252 no . . .
H8A C8 H8B 107.927 no . . .
C8 C9 H9A 108.432 no . . .
C8 C9 H9B 108.435 no . . .
C12 C9 H9A 108.431 no . . .
C12 C9 H9B 108.429 no . . .
H9A C9 H9B 107.473 no . . .
C7 C10 H10A 109.217 no . . .
C7 C10 H10B 109.219 no . . .
C11 C10 H10A 109.223 no . . .
C11 C10 H10B 109.212 no . . .
H10A C10 H10B 107.914 no . . .
C10 C11 H11A 109.469 no . . .
C10 C11 H11B 109.479 no . . .
C10 C11 H11C 109.465 no . . .
H11A C11 H11B 109.472 no . . .
H11A C11 H11C 109.472 no . . .
H11B C11 H11C 109.470 no . . .
C9 C12 H12A 109.473 no . . .
C9 C12 H12B 109.468 no . . .
C9 C12 H12C 109.462 no . . .
H12A C12 H12B 109.479 no . . .
H12A C12 H12C 109.472 no . . .
H12B C12 H12C 109.473 no . . .
C4 C13 H13A 109.430 no . . .
C4 C13 H13B 109.431 no . . .
C8 C13 H13A 109.424 no . . .
C8 C13 H13B 109.423 no . . .
H13A C13 H13B 108.039 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
O18 N3 C5 C2 -0.9(14) no . . . .
O18 N3 C5 C3 -178.5(7) no . . . .
O1 N14 C4 C6 179.6(7) no . . . .
O1 N14 C4 C13 -1.2(14) no . . . .
O17 N15 C6 Cl1 -0.6(14) no . . . .
O17 N15 C6 C4 179.5(8) no . . . .
O2 N16 C3 Cl2 0.7(14) no . . . .
O2 N16 C3 C5 179.8(8) no . . . .
C5 C2 C7 C10 -66.0(10) no . . . .
C7 C2 C5 N3 103.7(11) no . . . .
C7 C2 C5 C3 -78.9(11) no . . . .
Cl2 C3 C5 N3 0.9(13) no . . . .
Cl2 C3 C5 C2 -176.9(7) no . . . .
N16 C3 C5 N3 -178.3(9) no . . . .
N16 C3 C5 C2 3.9(15) no . . . .
N14 C4 C6 Cl1 -2.2(14) no . . . .
N14 C4 C6 N15 177.7(9) no . . . .
N14 C4 C13 C8 -88.3(12) no . . . .
C6 C4 C13 C8 90.9(11) no . . . .
C13 C4 C6 Cl1 178.6(8) no . . . .
C13 C4 C6 N15 -1.5(15) no . . . .
C2 C7 C10 C11 174.1(8) no . . . .
C9 C8 C13 C4 -168.3(8) no . . . .
C13 C8 C9 C12 -53.4(12) 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
Cl1 O17 2.817(8) no . .
Cl1 N14 2.877(10) no . .
Cl2 O2 2.788(9) no . .
Cl2 N3 2.870(9) no . .
O1 C8 3.378(12) no . .
O1 C13 2.721(12) no . .
O18 C2 2.756(13) no . .
O18 C10 3.410(15) no . .
N3 N16 3.512(11) no . .
N3 C7 3.483(15) no . .
N3 C10 3.558(16) no . .
N14 N15 3.518(12) no . .
N14 C8 3.326(13) no . .
N15 C8 3.528(16) no . .
N15 C13 2.874(15) no . .
N16 C2 2.887(14) no . .
N16 C7 3.332(15) no . .
C3 C7 3.347(17) no . .
C5 C10 3.126(17) no . .
C6 C8 3.416(17) no . .
C12 C13 3.079(16) no . .
Cl1 O1 3.496(8) no . 2_556
Cl1 N15 3.477(10) no . 2_666
Cl2 O18 3.436(8) no . 2_567
Cl2 N16 3.596(10) no . 2_677
Cl2 C12 3.408(14) no . 2_667
O1 Cl1 3.496(8) no . 2_556
O1 O1 3.359(11) no . 2_556
O1 N14 2.833(11) no . 2_556
O1 C4 3.268(14) no . 2_656
O1 C6 3.374(14) no . 2_656
O1 C11 3.546(16) no . 1_545
O1 C13 3.567(13) no . 2_656
O2 O2 3.268(13) no . 2_777
O2 N16 2.815(13) no . 2_777
O2 C3 3.385(14) no . 2_677
O2 C10 3.504(15) no . 2_677
O17 O17 3.309(12) no . 2_766
O17 N15 2.836(11) no . 2_766
O17 C4 3.559(14) no . 2_666
O17 C6 3.293(14) no . 2_666
O18 Cl2 3.436(8) no . 2_567
O18 O18 3.409(12) no . 2_567
O18 N3 2.865(12) no . 2_567
O18 C3 3.288(14) no . 2_667
O18 C5 3.278(14) no . 2_667
N3 O18 2.865(12) no . 2_567
N3 N3 2.965(12) no . 2_567
N3 N3 3.520(13) no . 2_667
N3 C2 3.355(15) no . 2_667
N3 C5 3.300(15) no . 2_667
N14 O1 2.833(11) no . 2_556
N14 N14 2.964(11) no . 2_556
N14 C4 3.367(15) no . 2_656
N14 C13 3.342(14) no . 2_656
N15 Cl1 3.477(10) no . 2_666
N15 O17 2.836(11) no . 2_766
N15 N15 3.017(12) no . 2_766
N15 C6 3.529(15) no . 2_666
N16 Cl2 3.596(10) no . 2_677
N16 O2 2.815(13) no . 2_777
N16 N16 3.040(12) no . 2_777
C2 N3 3.355(15) no . 2_667
C3 O2 3.385(14) no . 2_677
C3 O18 3.288(14) no . 2_667
C4 O1 3.268(14) no . 2_656
C4 O17 3.559(14) no . 2_666
C4 N14 3.367(15) no . 2_656
C4 C4 3.588(15) no . 2_656
C5 O18 3.278(14) no . 2_667
C5 N3 3.300(15) no . 2_667
C5 C5 3.577(16) no . 2_667
C6 O1 3.374(14) no . 2_656
C6 O17 3.293(14) no . 2_666
C6 N15 3.529(15) no . 2_666
C10 O2 3.504(15) no . 2_677
C11 O1 3.546(16) no . 1_565
C12 Cl2 3.408(14) no . 2_667
C13 O1 3.567(13) no . 2_656
C13 N14 3.342(14) no . 2_656
O1 H8A 2.9857 no . .
O1 H13A 3.5914 no . .
O1 H13B 2.4169 no . .
O18 H2A 2.3610 no . .
O18 H2B 3.5363 no . .
O18 H10A 3.2354 no . .
O18 H10B 2.9344 no . .
N3 H2A 2.6209 no . .
N3 H2B 3.1745 no . .
N3 H10B 2.9457 no . .
N14 H8A 3.2282 no . .
N14 H8B 3.4990 no . .
N14 H13A 3.2029 no . .
N14 H13B 2.6480 no . .
N15 H8B 3.1133 no . .
N15 H13A 2.5330 no . .
N16 H2B 2.6744 no . .
N16 H7A 2.7948 no . .
C2 H10A 2.8003 no . .
C2 H10B 2.7165 no . .
C3 H2A 3.3874 no . .
C3 H2B 2.7314 no . .
C3 H7A 3.0503 no . .
C4 H8A 2.7943 no . .
C4 H8B 2.6288 no . .
C5 H7A 2.7028 no . .
C5 H7B 3.3635 no . .
C5 H10A 3.5079 no . .
C5 H10B 2.7592 no . .
C6 H8B 3.1291 no . .
C6 H13A 2.6480 no . .
C6 H13B 3.3335 no . .
C7 H11A 3.3824 no . .
C7 H11B 2.7474 no . .
C7 H11C 2.7473 no . .
C8 H12A 3.4327 no . .
C8 H12B 2.8180 no . .
C8 H12C 2.8180 no . .
C9 H13A 2.6835 no . .
C9 H13B 2.8510 no . .
C10 H2A 2.7321 no . .
C10 H2B 3.3990 no . .
C11 H7A 2.6956 no . .
C11 H7B 2.7800 no . .
C12 H8A 2.8783 no . .
C12 H8B 3.4329 no . .
C12 H13A 3.1661 no . .
C12 H13B 2.8476 no . .
C13 H9A 2.8218 no . .
C13 H9B 3.4038 no . .
C13 H12B 3.3476 no . .
C13 H12C 2.7523 no . .
H2A H7A 2.8545 no . .
H2A H7B 2.4063 no . .
H2A H10A 2.6062 no . .
H2A H10B 2.9184 no . .
H2B H7A 2.4054 no . .
H2B H7B 2.3298 no . .
H7A H10A 2.8480 no . .
H7A H10B 2.4121 no . .
H7A H11A 3.5772 no . .
H7A H11B 2.5295 no . .
H7A H11C 2.9478 no . .
H7B H10A 2.3478 no . .
H7B H10B 2.8481 no . .
H7B H11B 3.0748 no . .
H7B H11C 2.6185 no . .
H8A H9A 2.8556 no . .
H8A H9B 2.3459 no . .
H8A H12B 2.7389 no . .
H8A H12C 3.1873 no . .
H8A H13A 2.8541 no . .
H8A H13B 2.3310 no . .
H8B H9A 2.3386 no . .
H8B H9B 2.3974 no . .
H8B H13A 2.4564 no . .
H8B H13B 2.8538 no . .
H9A H12A 2.3405 no . .
H9A H12B 2.8320 no . .
H9A H12C 2.3597 no . .
H9A H13A 2.5869 no . .
H9A H13B 3.2422 no . .
H9B H12A 2.3405 no . .
H9B H12B 2.3597 no . .
H9B H12C 2.8321 no . .
H9B H13A 3.5920 no . .
H10A H11A 2.3610 no . .
H10A H11B 2.8441 no . .
H10A H11C 2.3726 no . .
H10B H11A 2.3609 no . .
H10B H11B 2.3726 no . .
H10B H11C 2.8439 no . .
H12B H13B 2.9531 no . .
H12C H13A 2.6988 no . .
H12C H13B 2.3816 no . .
Cl1 H8B 3.1324 no . 2_666
Cl1 H11A 2.8897 no . 2_566
Cl1 H11C 3.0678 no . 2_666
Cl1 H13B 3.4846 no . 2_656
Cl2 H2A 3.4501 no . 2_667
Cl2 H7A 3.0510 no . 2_677
Cl2 H9B 3.2847 no . 2_667
Cl2 H11B 3.3085 no . 2_677
Cl2 H12A 3.4149 no . 2_667
Cl2 H12A 3.4092 no . 2_767
Cl2 H12B 2.7425 no . 2_667
O1 H11A 3.3337 no . 1_545
O1 H11C 3.0929 no . 1_545
O1 H12C 2.9956 no . 1_455
O1 H13A 3.0660 no . 1_455
O1 H13A 3.2658 no . 2_656
O1 H13B 3.2799 no . 1_455
O1 H13B 3.5323 no . 2_656
O2 H2B 3.3115 no . 2_777
O2 H7A 3.2245 no . 2_677
O2 H7A 3.1179 no . 2_777
O2 H10B 2.8958 no . 2_677
O2 H11B 3.0381 no . 2_677
O2 H12A 3.3597 no . 2_767
O17 H8B 2.9218 no . 2_666
O17 H9A 3.0223 no . 2_766
O17 H11C 3.5980 no . 2_666
O17 H13A 3.0730 no . 2_766
O18 H2A 3.4904 no . 1_455
O18 H2B 2.9155 no . 1_455
O18 H2B 3.1997 no . 2_667
O18 H9B 3.1542 no . 1_455
O18 H12A 3.2852 no . 1_455
N3 H2A 3.1655 no . 2_667
N3 H2B 2.8210 no . 1_455
N3 H2B 3.0600 no . 2_667
N14 H13A 2.8748 no . 1_455
N14 H13A 3.2483 no . 2_656
N14 H13B 2.9245 no . 2_656
C2 H10B 3.3126 no . 1_655
C4 H13B 3.3564 no . 2_656
C5 H2A 3.5917 no . 2_667
C6 H11C 3.5656 no . 2_666
C7 H10B 3.3084 no . 1_655
C7 H11A 3.5764 no . 1_655
C9 H8A 3.5792 no . 1_655
C9 H10A 3.1471 no . 1_655
C10 H2B 3.5805 no . 1_455
C10 H7B 3.2951 no . 1_455
C10 H9A 3.4713 no . 1_455
C10 H9B 3.5950 no . 1_455
C11 H7B 3.2750 no . 1_455
C11 H12B 3.4890 no . 1_565
C11 H12C 3.2334 no . 1_465
C12 H8A 3.1666 no . 1_655
C12 H11A 3.5135 no . 1_645
C12 H11B 3.1362 no . 1_645
H2A Cl2 3.4501 no . 2_667
H2A O18 3.4904 no . 1_655
H2A N3 3.1655 no . 2_667
H2A C5 3.5917 no . 2_667
H2A H9B 3.0981 no . .
H2B O2 3.3115 no . 2_777
H2B O18 2.9155 no . 1_655
H2B O18 3.1997 no . 2_667
H2B N3 2.8210 no . 1_655
H2B N3 3.0600 no . 2_667
H2B C10 3.5805 no . 1_655
H2B H10B 2.6380 no . 1_655
H7A Cl2 3.0510 no . 2_677
H7A O2 3.2245 no . 2_677
H7A O2 3.1179 no . 2_777
H7A H10B 3.4919 no . 1_655
H7A H12B 3.0469 no . 1_565
H7B C10 3.2951 no . 1_655
H7B C11 3.2750 no . 1_655
H7B H9B 3.5965 no . .
H7B H10A 3.4857 no . 1_655
H7B H10B 2.6882 no . 1_655
H7B H11A 2.6612 no . 1_655
H7B H11B 3.4887 no . 1_655
H7B H12B 3.4730 no . 1_565
H8A C9 3.5792 no . 1_455
H8A C12 3.1666 no . 1_455
H8A H9A 2.9986 no . 1_455
H8A H11B 3.3810 no . 1_545
H8A H12A 2.8990 no . 1_455
H8A H12C 2.7589 no . 1_455
H8B Cl1 3.1324 no . 2_666
H8B O17 2.9218 no . 2_666
H8B H9A 3.4316 no . 1_455
H9A O17 3.0223 no . 2_766
H9A C10 3.4713 no . 1_655
H9A H8A 2.9986 no . 1_655
H9A H8B 3.4316 no . 1_655
H9A H10A 2.5332 no . 1_655
H9B Cl2 3.2847 no . 2_667
H9B O18 3.1542 no . 1_655
H9B C10 3.5950 no . 1_655
H9B H2A 3.0981 no . .
H9B H7B 3.5965 no . .
H9B H10A 2.8615 no . 1_655
H9B H10B 3.4424 no . 1_655
H10A C9 3.1471 no . 1_455
H10A H7B 3.4857 no . 1_455
H10A H9A 2.5332 no . 1_455
H10A H9B 2.8615 no . 1_455
H10B O2 2.8958 no . 2_677
H10B C2 3.3126 no . 1_455
H10B C7 3.3084 no . 1_455
H10B H2B 2.6380 no . 1_455
H10B H7A 3.4919 no . 1_455
H10B H7B 2.6882 no . 1_455
H10B H9B 3.4424 no . 1_455
H11A Cl1 2.8897 no . 2_566
H11A O1 3.3337 no . 1_565
H11A C7 3.5764 no . 1_455
H11A C12 3.5135 no . 1_465
H11A H7B 2.6612 no . 1_455
H11A H12B 3.4635 no . 1_465
H11A H12C 2.9239 no . 1_465
H11B Cl2 3.3085 no . 2_677
H11B O2 3.0381 no . 2_677
H11B C12 3.1362 no . 1_465
H11B H7B 3.4887 no . 1_455
H11B H8A 3.3810 no . 1_565
H11B H12A 2.8377 no . 1_465
H11B H12B 3.3286 no . 1_465
H11B H12B 2.9421 no . 1_565
H11B H12C 2.7540 no . 1_465
H11C Cl1 3.0678 no . 2_666
H11C O1 3.0929 no . 1_565
H11C O17 3.5980 no . 2_666
H11C C6 3.5656 no . 2_666
H11C H12B 3.2076 no . 1_565
H11C H12C 3.5777 no . 1_465
H11C H13B 3.2490 no . 1_565
H12A Cl2 3.4149 no . 2_667
H12A Cl2 3.4092 no . 2_767
H12A O2 3.3597 no . 2_767
H12A O18 3.2852 no . 1_655
H12A H8A 2.8990 no . 1_655
H12A H11B 2.8377 no . 1_645
H12B Cl2 2.7425 no . 2_667
H12B C11 3.4890 no . 1_545
H12B H7A 3.0469 no . 1_545
H12B H7B 3.4730 no . 1_545
H12B H11A 3.4635 no . 1_645
H12B H11B 2.9421 no . 1_545
H12B H11B 3.3286 no . 1_645
H12B H11C 3.2076 no . 1_545
H12C O1 2.9956 no . 1_655
H12C C11 3.2334 no . 1_645
H12C H8A 2.7589 no . 1_655
H12C H11A 2.9239 no . 1_645
H12C H11B 2.7540 no . 1_645
H12C H11C 3.5777 no . 1_645
H13A O1 3.0660 no . 1_655
H13A O1 3.2658 no . 2_656
H13A O17 3.0730 no . 2_766
H13A N14 2.8748 no . 1_655
H13A N14 3.2483 no . 2_656
H13B Cl1 3.4846 no . 2_656
H13B O1 3.2799 no . 1_655
H13B O1 3.5323 no . 2_656
H13B N14 2.9245 no . 2_656
H13B C4 3.3564 no . 2_656
H13B H11C 3.2490 no . 1_545

#==============================================================================

#==============================================================================
# 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
#==============================================================================
