data_General
_audit_creation_date                  '2010-10-12'
_audit_creation_method                'by CrystalStructure 3.8'
_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             'Kanji Kubo'
_publ_contact_author_address
;
School of Dentistry,
Health Sciences University of Hokkaido,
1757 Kanazawa, Ishikari-Tobetsu,
Hokkaido 061-0293
Japan
;
_publ_contact_author_email            'kubo-k@hoku-iryo-u.ac.jp'
_publ_contact_author_fax              '81-133-23-1344'
_publ_contact_author_phone            '81-133-23-1344'
_publ_contact_letter
;
    Please deposit this CIF submission for
publication as a New Structure
paper in ccdc.
;
_publ_requested_journal               ?
_publ_requested_category              ?
_publ_requested_coeditor_name          ?

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

# TITLE AND AUTHOR LIST

_publ_section_title
;
dihydro-1,3,5,5- tetramethyl-2-(1-phenylethylidene)-4,6(1H,5H)-pyrimidinedione
;
_publ_section_title_footnote
;
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Kubo*, Kanji'          ?
;
School of Dentistry, 
Health Sciences University of Hokkaido,
1757 Kanazawa, Ishikari-Tobetsu, 
Hokkaido 061-0293
Japan
;

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

# TEXT

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

    Rigaku/MSC and Rigaku Corporation. (2006).
    CrystalStructure (Version 3.8). 
    Single Crystal Structure Analysis Software.
    Rigaku/MSC, 9009 TX, USA 77381-5209.
    Rigaku, Tokyo 196-8666, Japan.

    Carruthers, J.R., Rollett,J.S., Betteridge, P.W.,
	 Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999)
    CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK.

;
_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__kk0508j

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

# CHEMICAL DATA

_chemical_formula_sum                  'C16 H20 N2 O2 '
_chemical_formula_moiety               'C16 H20 N2 O2 '
_chemical_formula_weight               272.35
_chemical_melting_point                ?

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

# CRYSTAL DATA
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M        'P 1 21/c 1'
_symmetry_space_group_name_Hall       '-P 2ybc'
_symmetry_Int_Tables_number            14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1   '+X,+Y,+Z'
2   '-X,1/2+Y,1/2-Z'
3   '-X,-Y,-Z'
4   '+X,1/2-Y,1/2+Z'

#------------------------------------------------------------------------------

_cell_length_a                         15.294(4)
_cell_length_b                         6.9869(18)
_cell_length_c                         15.239(4)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       116.154(15)
_cell_angle_gamma                      90.0000
_cell_volume                           1461.7(6)
_cell_formula_units_Z                  4
_cell_measurement_reflns_used          16450
_cell_measurement_theta_min            3.2
_cell_measurement_theta_max            68.2
_cell_measurement_temperature          173.1

#------------------------------------------------------------------------------

_exptl_crystal_description            'prism'
_exptl_crystal_colour                 'colorless'
_exptl_crystal_size_max                0.30
_exptl_crystal_size_mid                0.20
_exptl_crystal_size_min                0.20
_exptl_crystal_density_diffrn          1.237
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   584.00
_exptl_absorpt_coefficient_mu          0.659
_exptl_absorpt_correction_type         multi-scan
_exptl_absorpt_process_details         
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min        0.734
_exptl_absorpt_correction_T_max        0.876

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

# EXPERIMENTAL DATA

_diffrn_radiation_type                'Cu K\a'
_diffrn_radiation_wavelength           1.54187
_diffrn_measurement_device_type       'Rigaku RAXIS-RAPID'
_diffrn_measurement_method             ω
_diffrn_detector_area_resol_mean       10.00
_diffrn_reflns_number                  17874
_diffrn_reflns_av_R_equivalents        0.024
_diffrn_reflns_theta_max               68.20
_diffrn_measured_fraction_theta_max    0.985
_diffrn_reflns_theta_full              68.20
_diffrn_measured_fraction_theta_full   0.985
_diffrn_reflns_limit_h_min             -18
_diffrn_reflns_limit_h_max             18
_diffrn_reflns_limit_k_min             -8
_diffrn_reflns_limit_k_max             7
_diffrn_reflns_limit_l_min             -18
_diffrn_reflns_limit_l_max             18

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

# 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                   2644
_reflns_number_gt                      2043
_reflns_threshold_expression           F²>2.0σ(F²)
_refine_ls_structure_factor_coef       Fsqd
_refine_ls_R_factor_gt                 0.0438
_refine_ls_wR_factor_ref               0.1396
_refine_ls_hydrogen_treatment          refall
_refine_ls_number_reflns               2644
_refine_ls_number_parameters           201
_refine_ls_goodness_of_fit_ref         1.006
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details
'w = 1/[0.0020Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_shift/su_max                0.0000
_refine_diff_density_max               0.32
_refine_diff_density_min               -0.29
_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'  0.018 0.009 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.000 0.000 
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
  'O' 'O'  0.049 0.032 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'N' 'N'  0.031 0.018 
;
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
 O(1) O 0.69161(9) 0.15287(17) 0.21319(8) 0.0344(3) Uani 1.00 1 d . . .
 O(2) O 0.51263(9) 0.6417(2) 0.22848(10) 0.0435(3) Uani 1.00 1 d . . .
 N(1) N 0.71116(9) 0.24530(18) 0.36281(9) 0.0219(3) Uani 1.00 1 d . . .
 N(2) N 0.61858(9) 0.51181(19) 0.37237(10) 0.0246(3) Uani 1.00 1 d . . .
 C(1) C 0.70426(11) 0.3996(2) 0.42097(11) 0.0211(3) Uani 1.00 1 d . . .
 C(2) C 0.68732(11) 0.2788(2) 0.26709(11) 0.0249(3) Uani 1.00 1 d . . .
 C(3) C 0.65661(12) 0.4849(2) 0.23327(11) 0.0267(4) Uani 1.00 1 d . . .
 C(4) C 0.58809(12) 0.5546(2) 0.27600(12) 0.0282(4) Uani 1.00 1 d . . .
 C(5) C 0.72327(13) 0.0472(2) 0.39842(12) 0.0298(4) Uani 1.00 1 d . . .
 C(6) C 0.74785(13) 0.6137(2) 0.26994(12) 0.0311(4) Uani 1.00 1 d . . .
 C(7) C 0.60438(15) 0.4944(3) 0.12153(12) 0.0435(5) Uani 1.00 1 d . . .
 C(8) C 0.55004(13) 0.5321(2) 0.41481(14) 0.0388(5) Uani 1.00 1 d . . .
 C(9) C 0.77200(11) 0.4379(2) 0.51095(11) 0.0234(3) Uani 1.00 1 d . . .
 C(10) C 0.76516(14) 0.6057(2) 0.56987(12) 0.0320(4) Uani 1.00 1 d . . .
 C(11) C 0.86115(11) 0.3177(2) 0.56039(11) 0.0246(3) Uani 1.00 1 d . . .
 C(12) C 0.92834(12) 0.3033(2) 0.52165(12) 0.0303(4) Uani 1.00 1 d . . .
 C(13) C 1.01289(13) 0.1958(2) 0.56985(13) 0.0363(4) Uani 1.00 1 d . . .
 C(14) C 1.03048(13) 0.1012(2) 0.65527(14) 0.0402(4) Uani 1.00 1 d . . .
 C(15) C 0.96453(13) 0.1148(2) 0.69425(13) 0.0383(4) Uani 1.00 1 d . . .
 C(16) C 0.88062(13) 0.2237(2) 0.64748(12) 0.0314(4) Uani 1.00 1 d . . .
 H(1) H 0.7102 0.0406 0.4538 0.035 Uiso 1.00 1 c R . .
 H(2) H 0.6792 -0.0333 0.3482 0.035 Uiso 1.00 1 c R . .
 H(3) H 0.7882 0.0068 0.4159 0.036 Uiso 1.00 1 c R . .
 H(4) H 0.7285 0.7441 0.2641 0.040 Uiso 1.00 1 c R . .
 H(5) H 0.7821 0.5913 0.2319 0.040 Uiso 1.00 1 c R . .
 H(6) H 0.7890 0.5851 0.3365 0.039 Uiso 1.00 1 c R . .
 H(7) H 0.5990 0.6237 0.1006 0.049 Uiso 1.00 1 c R . .
 H(8) H 0.5410 0.4409 0.0989 0.049 Uiso 1.00 1 c R . .
 H(9) H 0.6410 0.4240 0.0958 0.049 Uiso 1.00 1 c R . .
 H(10) H 0.5539 0.6580 0.4398 0.050 Uiso 1.00 1 c R . .
 H(11) H 0.4858 0.5088 0.3659 0.050 Uiso 1.00 1 c R . .
 H(12) H 0.5659 0.4422 0.4663 0.050 Uiso 1.00 1 c R . .
 H(13) H 0.7282 0.5703 0.6036 0.039 Uiso 1.00 1 c R . .
 H(14) H 0.7343 0.7099 0.5274 0.039 Uiso 1.00 1 c R . .
 H(15) H 0.8288 0.6427 0.6158 0.039 Uiso 1.00 1 c R . .
 H(16) H 0.9163 0.3675 0.4624 0.035 Uiso 1.00 1 c R . .
 H(17) H 1.0585 0.1874 0.5433 0.042 Uiso 1.00 1 c R . .
 H(18) H 1.0881 0.0273 0.6877 0.042 Uiso 1.00 1 c R . .
 H(19) H 0.9764 0.0491 0.7530 0.041 Uiso 1.00 1 c R . .
 H(20) H 0.8359 0.2345 0.6751 0.037 Uiso 1.00 1 c R . .



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

_computing_data_collection            'PROCESS-AUTO'
_computing_cell_refinement            'PROCESS-AUTO'
_computing_data_reduction             'CrystalStructure'
_computing_structure_solution         'SIR2002'
_computing_structure_refinement       'CRYSTALS'
_computing_publication_material       'CrystalStructure 3.8'
_computing_molecular_graphics          ?

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

# 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
O(1) C(2) 1.225(2) yes . .
O(2) C(4) 1.2204(19) yes . .
N(1) C(1) 1.429(2) yes . .
N(1) C(2) 1.359(2) yes . .
N(1) C(5) 1.468(2) yes . .
N(2) C(1) 1.4229(18) yes . .
N(2) C(4) 1.364(2) yes . .
N(2) C(8) 1.461(2) yes . .
C(1) C(9) 1.3314(18) yes . .
C(2) C(3) 1.532(2) yes . .
C(3) C(4) 1.537(2) yes . .
C(3) C(6) 1.543(2) yes . .
C(3) C(7) 1.531(2) yes . .
C(9) C(10) 1.508(2) yes . .
C(9) C(11) 1.492(2) yes . .
C(11) C(12) 1.396(2) yes . .
C(11) C(16) 1.390(2) yes . .
C(12) C(13) 1.392(2) yes . .
C(13) C(14) 1.377(2) yes . .
C(14) C(15) 1.381(3) yes . .
C(15) C(16) 1.389(2) yes . .
C(5) H(1) 0.950 no . .
C(5) H(2) 0.950 no . .
C(5) H(3) 0.950 no . .
C(6) H(4) 0.950 no . .
C(6) H(5) 0.950 no . .
C(6) H(6) 0.950 no . .
C(7) H(7) 0.950 no . .
C(7) H(8) 0.950 no . .
C(7) H(9) 0.950 no . .
C(8) H(10) 0.950(2) no . .
C(8) H(11) 0.950 no . .
C(8) H(12) 0.950(2) no . .
C(10) H(13) 0.950 no . .
C(10) H(14) 0.950 no . .
C(10) H(15) 0.950 no . .
C(12) H(16) 0.950(2) no . .
C(13) H(17) 0.950(3) no . .
C(14) H(18) 0.950(2) no . .
C(15) H(19) 0.950(2) no . .
C(16) H(20) 0.950(3) 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
C(1) N(1) C(2) 118.54(12) yes . . .
C(1) N(1) C(5) 120.92(14) yes . . .
C(2) N(1) C(5) 119.30(13) yes . . .
C(1) N(2) C(4) 118.73(16) yes . . .
C(1) N(2) C(8) 119.92(14) yes . . .
C(4) N(2) C(8) 118.94(13) yes . . .
N(1) C(1) N(2) 113.31(11) yes . . .
N(1) C(1) C(9) 123.62(13) yes . . .
N(2) C(1) C(9) 123.05(15) yes . . .
O(1) C(2) N(1) 121.86(14) yes . . .
O(1) C(2) C(3) 123.27(14) yes . . .
N(1) C(2) C(3) 114.86(14) yes . . .
C(2) C(3) C(4) 108.71(15) yes . . .
C(2) C(3) C(6) 109.40(12) yes . . .
C(2) C(3) C(7) 110.32(14) yes . . .
C(4) C(3) C(6) 109.77(14) yes . . .
C(4) C(3) C(7) 109.80(14) yes . . .
C(6) C(3) C(7) 108.83(16) yes . . .
O(2) C(4) N(2) 122.23(19) yes . . .
O(2) C(4) C(3) 123.35(16) yes . . .
N(2) C(4) C(3) 114.42(13) yes . . .
C(1) C(9) C(10) 122.86(14) yes . . .
C(1) C(9) C(11) 122.02(15) yes . . .
C(10) C(9) C(11) 115.12(11) yes . . .
C(9) C(11) C(12) 120.41(15) yes . . .
C(9) C(11) C(16) 120.76(17) yes . . .
C(12) C(11) C(16) 118.79(14) yes . . .
C(11) C(12) C(13) 120.09(17) yes . . .
C(12) C(13) C(14) 120.5(2) yes . . .
C(13) C(14) C(15) 119.89(16) yes . . .
C(14) C(15) C(16) 120.12(18) yes . . .
C(11) C(16) C(15) 120.6(2) yes . . .
N(1) C(5) H(1) 109.4 no . . .
N(1) C(5) H(2) 109.4 no . . .
N(1) C(5) H(3) 109.3 no . . .
H(1) C(5) H(2) 109.5 no . . .
H(1) C(5) H(3) 109.8 no . . .
H(2) C(5) H(3) 109.5 no . . .
C(3) C(6) H(4) 109.3 no . . .
C(3) C(6) H(5) 109.7 no . . .
C(3) C(6) H(6) 109.4 no . . .
H(4) C(6) H(5) 109.5 no . . .
H(4) C(6) H(6) 109.5 no . . .
H(5) C(6) H(6) 109.4 no . . .
C(3) C(7) H(7) 109.9 no . . .
C(3) C(7) H(8) 109.6 no . . .
C(3) C(7) H(9) 108.9 no . . .
H(7) C(7) H(8) 109.2 no . . .
H(7) C(7) H(9) 109.5 no . . .
H(8) C(7) H(9) 109.8 no . . .
N(2) C(8) H(10) 109.7(2) no . . .
N(2) C(8) H(11) 109.4 no . . .
N(2) C(8) H(12) 109.3(2) no . . .
H(10) C(8) H(11) 109.5 no . . .
H(10) C(8) H(12) 109.4(2) no . . .
H(11) C(8) H(12) 109.5 no . . .
C(9) C(10) H(13) 109.5 no . . .
C(9) C(10) H(14) 109.5 no . . .
C(9) C(10) H(15) 109.4 no . . .
H(13) C(10) H(14) 109.5 no . . .
H(13) C(10) H(15) 109.5 no . . .
H(14) C(10) H(15) 109.5 no . . .
C(11) C(12) H(16) 119.74(19) no . . .
C(13) C(12) H(16) 120.2(2) no . . .
C(12) C(13) H(17) 119.6(2) no . . .
C(14) C(13) H(17) 119.9(2) no . . .
C(13) C(14) H(18) 120.2(2) no . . .
C(15) C(14) H(18) 119.9(2) no . . .
C(14) C(15) H(19) 120.0(2) no . . .
C(16) C(15) H(19) 119.9(2) no . . .
C(11) C(16) H(20) 119.47(18) no . . .
C(15) C(16) H(20) 119.9(2) 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
C(1) N(1) C(2) O(1) -179.99(13) ? . . . .
C(1) N(1) C(2) C(3) 0.9(2) ? . . . .
C(2) N(1) C(1) N(2) 42.7(2) ? . . . .
C(2) N(1) C(1) C(9) -135.89(18) ? . . . .
C(5) N(1) C(1) N(2) -124.44(15) ? . . . .
C(5) N(1) C(1) C(9) 56.9(2) ? . . . .
C(5) N(1) C(2) O(1) -12.6(2) ? . . . .
C(5) N(1) C(2) C(3) 168.29(14) ? . . . .
C(1) N(2) C(4) O(2) 176.13(15) ? . . . .
C(1) N(2) C(4) C(3) -4.1(2) ? . . . .
C(4) N(2) C(1) N(1) -40.9(2) ? . . . .
C(4) N(2) C(1) C(9) 137.77(18) ? . . . .
C(8) N(2) C(1) N(1) 121.33(16) ? . . . .
C(8) N(2) C(1) C(9) -60.0(2) ? . . . .
C(8) N(2) C(4) O(2) 13.8(2) ? . . . .
C(8) N(2) C(4) C(3) -166.43(14) ? . . . .
N(1) C(1) C(9) C(10) 177.74(17) ? . . . .
N(1) C(1) C(9) C(11) -1.6(2) ? . . . .
N(2) C(1) C(9) C(10) -0.8(2) ? . . . .
N(2) C(1) C(9) C(11) 179.89(16) ? . . . .
O(1) C(2) C(3) C(4) 137.52(16) ? . . . .
O(1) C(2) C(3) C(6) -102.61(18) ? . . . .
O(1) C(2) C(3) C(7) 17.1(2) ? . . . .
N(1) C(2) C(3) C(4) -43.37(17) ? . . . .
N(1) C(2) C(3) C(6) 76.5(2) ? . . . .
N(1) C(2) C(3) C(7) -163.82(16) ? . . . .
C(2) C(3) C(4) O(2) -135.18(16) ? . . . .
C(2) C(3) C(4) N(2) 45.01(16) ? . . . .
C(6) C(3) C(4) O(2) 105.19(17) ? . . . .
C(6) C(3) C(4) N(2) -74.62(17) ? . . . .
C(7) C(3) C(4) O(2) -14.4(2) ? . . . .
C(7) C(3) C(4) N(2) 165.78(14) ? . . . .
C(1) C(9) C(11) C(12) 62.8(2) ? . . . .
C(1) C(9) C(11) C(16) -119.5(2) ? . . . .
C(10) C(9) C(11) C(12) -116.63(18) ? . . . .
C(10) C(9) C(11) C(16) 61.1(2) ? . . . .
C(9) C(11) C(12) C(13) 177.97(14) ? . . . .
C(9) C(11) C(16) C(15) -178.85(14) ? . . . .
C(12) C(11) C(16) C(15) -1.1(2) ? . . . .
C(16) C(11) C(12) C(13) 0.2(2) ? . . . .
C(11) C(12) C(13) C(14) 0.8(2) ? . . . .
C(12) C(13) C(14) C(15) -0.8(2) ? . . . .
C(13) C(14) C(15) C(16) -0.0(2) ? . . . .
C(14) C(15) C(16) C(11) 1.0(2) ? . . . .

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
O(1) C(8) 3.438(2) ? . 2_645
O(1) C(10) 3.386(2) ? . 4_554
O(1) C(16) 3.557(2) ? . 4_554
O(2) N(1) 3.1586(17) ? . 2_655
O(2) N(2) 3.2185(17) ? . 2_655
O(2) C(1) 3.5747(18) ? . 2_655
O(2) C(2) 3.234(2) ? . 2_655
O(2) C(4) 3.257(2) ? . 2_655
O(2) C(5) 3.323(2) ? . 2_655
O(2) C(8) 3.359(2) ? . 2_655
N(1) O(2) 3.1586(17) ? . 2_645
N(2) O(2) 3.2185(17) ? . 2_645
C(1) O(2) 3.5747(18) ? . 2_645
C(2) O(2) 3.234(2) ? . 2_645
C(4) O(2) 3.257(2) ? . 2_645
C(5) O(2) 3.323(2) ? . 2_645
C(8) O(1) 3.438(2) ? . 2_655
C(8) O(2) 3.359(2) ? . 2_645
C(8) C(8) 3.576(3) ? . 3_666
C(10) O(1) 3.386(2) ? . 4_555
C(13) C(13) 3.382(2) ? . 3_756
C(16) O(1) 3.557(2) ? . 4_555
O(1) H(4) 2.948 ? . 1_545
O(1) H(10) 3.4383(19) ? . 2_645
O(1) H(11) 2.635 ? . 2_645
O(1) H(12) 3.451(2) ? . 4_554
O(1) H(13) 2.521 ? . 4_554
O(1) H(18) 3.276(2) ? . 3_756
O(1) H(20) 2.638(2) ? . 4_554
O(2) H(1) 3.389 ? . 2_655
O(2) H(2) 3.298 ? . 1_565
O(2) H(2) 2.906 ? . 2_655
O(2) H(11) 2.946 ? . 2_655
O(2) H(12) 3.394(2) ? . 2_655
N(2) H(2) 3.376 ? . 1_565
C(2) H(11) 3.153 ? . 2_645
C(2) H(20) 3.155(3) ? . 4_554
C(3) H(20) 3.578(2) ? . 4_554
C(4) H(2) 3.176 ? . 1_565
C(5) H(4) 2.971 ? . 1_545
C(5) H(14) 3.025 ? . 1_545
C(5) H(17) 3.465(2) ? . 3_756
C(6) H(2) 3.117 ? . 1_565
C(6) H(3) 3.415 ? . 1_565
C(6) H(13) 3.274 ? . 4_564
C(6) H(15) 3.538 ? . 4_564
C(6) H(17) 3.372(2) ? . 3_766
C(6) H(18) 3.403(2) ? . 3_766
C(6) H(20) 3.397(2) ? . 4_554
C(7) H(1) 3.586 ? . 4_554
C(7) H(7) 3.541 ? . 3_665
C(7) H(8) 3.139 ? . 3_665
C(7) H(10) 3.204(2) ? . 2_645
C(7) H(10) 3.504(2) ? . 4_564
C(7) H(14) 3.577 ? . 4_564
C(8) H(7) 3.595 ? . 2_645
C(8) H(7) 3.534 ? . 4_565
C(8) H(8) 3.144 ? . 2_655
C(8) H(10) 3.508(3) ? . 3_666
C(8) H(12) 3.047(3) ? . 3_666
C(10) H(1) 3.429 ? . 1_565
C(10) H(4) 3.411 ? . 4_565
C(10) H(5) 3.175 ? . 4_565
C(10) H(7) 3.361 ? . 4_565
C(10) H(18) 3.417(2) ? . 2_756
C(11) H(19) 3.262(2) ? . 2_756
C(12) H(16) 3.238(2) ? . 3_766
C(12) H(17) 3.599(2) ? . 3_756
C(12) H(19) 3.528(2) ? . 2_756
C(13) H(3) 3.275 ? . 3_756
C(13) H(5) 3.580 ? . 3_766
C(13) H(6) 3.122 ? . 3_766
C(13) H(16) 3.346(2) ? . 3_766
C(13) H(17) 3.110(2) ? . 3_756
C(14) H(3) 3.477 ? . 3_756
C(14) H(4) 3.504 ? . 3_766
C(14) H(5) 3.382 ? . 3_766
C(14) H(6) 3.484 ? . 3_766
C(14) H(15) 3.205 ? . 2_746
C(14) H(17) 3.383(2) ? . 3_756
C(14) H(19) 3.448(2) ? . 2_756
C(14) H(20) 3.573(2) ? . 2_746
C(15) H(5) 3.405 ? . 4_555
C(15) H(15) 3.216 ? . 2_746
C(15) H(19) 3.167(2) ? . 2_756
C(16) H(5) 3.237 ? . 4_555
C(16) H(9) 3.546 ? . 4_555
C(16) H(18) 3.159(2) ? . 2_756
C(16) H(19) 3.053(2) ? . 2_756
H(1) O(2) 3.389 ? . 2_645
H(1) C(7) 3.586 ? . 4_555
H(1) C(10) 3.429 ? . 1_545
H(1) H(7) 3.546 ? . 4_555
H(1) H(9) 2.808 ? . 4_555
H(1) H(10) 3.530 ? . 1_545
H(1) H(14) 2.524 ? . 1_545
H(2) O(2) 3.298 ? . 1_545
H(2) O(2) 2.906 ? . 2_645
H(2) N(2) 3.376 ? . 1_545
H(2) C(4) 3.176 ? . 1_545
H(2) C(6) 3.117 ? . 1_545
H(2) H(4) 2.342 ? . 1_545
H(2) H(6) 3.198 ? . 1_545
H(2) H(10) 3.553 ? . 1_545
H(2) H(11) 3.137 ? . 2_645
H(2) H(14) 3.059 ? . 1_545
H(3) C(6) 3.415 ? . 1_545
H(3) C(13) 3.275 ? . 3_756
H(3) C(14) 3.477 ? . 3_756
H(3) H(4) 2.774 ? . 1_545
H(3) H(6) 3.187 ? . 1_545
H(3) H(14) 3.017 ? . 1_545
H(3) H(17) 2.538 ? . 3_756
H(3) H(18) 2.961 ? . 3_756
H(4) O(1) 2.948 ? . 1_565
H(4) C(5) 2.971 ? . 1_565
H(4) C(10) 3.411 ? . 4_564
H(4) C(14) 3.504 ? . 3_766
H(4) H(2) 2.342 ? . 1_565
H(4) H(3) 2.774 ? . 1_565
H(4) H(11) 3.515 ? . 2_655
H(4) H(13) 2.766 ? . 4_564
H(4) H(15) 3.338 ? . 4_564
H(4) H(17) 3.322 ? . 3_766
H(4) H(18) 3.025 ? . 3_766
H(5) C(10) 3.175 ? . 4_564
H(5) C(13) 3.580 ? . 3_766
H(5) C(14) 3.382 ? . 3_766
H(5) C(15) 3.405 ? . 4_554
H(5) C(16) 3.237 ? . 4_554
H(5) H(13) 2.945 ? . 4_564
H(5) H(14) 3.189 ? . 4_564
H(5) H(15) 2.866 ? . 4_564
H(5) H(17) 3.564 ? . 3_766
H(5) H(18) 3.225 ? . 3_766
H(5) H(19) 3.009 ? . 4_554
H(5) H(20) 2.690 ? . 4_554
H(6) C(13) 3.122 ? . 3_766
H(6) C(14) 3.484 ? . 3_766
H(6) H(2) 3.198 ? . 1_565
H(6) H(3) 3.187 ? . 1_565
H(6) H(17) 2.748 ? . 3_766
H(6) H(18) 3.408 ? . 3_766
H(7) C(7) 3.541 ? . 3_665
H(7) C(8) 3.595 ? . 2_655
H(7) C(8) 3.534 ? . 4_564
H(7) C(10) 3.361 ? . 4_564
H(7) H(1) 3.546 ? . 4_554
H(7) H(8) 2.881 ? . 3_665
H(7) H(9) 3.586 ? . 3_665
H(7) H(10) 2.705 ? . 4_564
H(7) H(11) 3.124 ? . 2_655
H(7) H(12) 3.176 ? . 2_655
H(7) H(12) 3.568 ? . 4_564
H(7) H(13) 2.897 ? . 4_564
H(7) H(14) 2.986 ? . 4_564
H(8) C(7) 3.139 ? . 3_665
H(8) C(8) 3.144 ? . 2_645
H(8) H(7) 2.881 ? . 3_665
H(8) H(8) 2.831 ? . 3_665
H(8) H(9) 3.188 ? . 3_665
H(8) H(10) 2.369 ? . 2_645
H(8) H(11) 3.125 ? . 2_645
H(8) H(12) 3.474 ? . 4_554
H(9) C(16) 3.546 ? . 4_554
H(9) H(1) 2.808 ? . 4_554
H(9) H(7) 3.586 ? . 3_665
H(9) H(8) 3.188 ? . 3_665
H(9) H(10) 3.348 ? . 2_645
H(9) H(12) 3.124 ? . 4_554
H(9) H(14) 3.314 ? . 4_564
H(9) H(20) 2.899 ? . 4_554
H(10) O(1) 3.4383(19) ? . 2_655
H(10) C(7) 3.204(2) ? . 2_655
H(10) C(7) 3.504(2) ? . 4_565
H(10) C(8) 3.508(3) ? . 3_666
H(10) H(1) 3.530 ? . 1_565
H(10) H(2) 3.553 ? . 1_565
H(10) H(7) 2.705 ? . 4_565
H(10) H(8) 2.369 ? . 2_655
H(10) H(9) 3.348 ? . 2_655
H(10) H(11) 3.474 ? . 3_666
H(10) H(12) 2.864(3) ? . 3_666
H(11) O(1) 2.635 ? . 2_655
H(11) O(2) 2.946 ? . 2_645
H(11) C(2) 3.153 ? . 2_655
H(11) H(2) 3.137 ? . 2_655
H(11) H(4) 3.515 ? . 2_645
H(11) H(7) 3.124 ? . 2_645
H(11) H(8) 3.125 ? . 2_655
H(11) H(10) 3.474 ? . 3_666
H(11) H(12) 3.009 ? . 3_666
H(11) H(13) 3.545 ? . 3_666
H(12) O(1) 3.451(2) ? . 4_555
H(12) O(2) 3.394(2) ? . 2_645
H(12) C(8) 3.047(3) ? . 3_666
H(12) H(7) 3.176 ? . 2_645
H(12) H(7) 3.568 ? . 4_565
H(12) H(8) 3.474 ? . 4_555
H(12) H(9) 3.124 ? . 4_555
H(12) H(10) 2.864(3) ? . 3_666
H(12) H(11) 3.009 ? . 3_666
H(12) H(12) 2.755(3) ? . 3_666
H(13) O(1) 2.521 ? . 4_555
H(13) C(6) 3.274 ? . 4_565
H(13) H(4) 2.766 ? . 4_565
H(13) H(5) 2.945 ? . 4_565
H(13) H(7) 2.897 ? . 4_565
H(13) H(11) 3.545 ? . 3_666
H(13) H(18) 3.197 ? . 2_756
H(14) C(5) 3.025 ? . 1_565
H(14) C(7) 3.577 ? . 4_565
H(14) H(1) 2.524 ? . 1_565
H(14) H(2) 3.059 ? . 1_565
H(14) H(3) 3.017 ? . 1_565
H(14) H(5) 3.189 ? . 4_565
H(14) H(7) 2.986 ? . 4_565
H(14) H(9) 3.314 ? . 4_565
H(15) C(6) 3.538 ? . 4_565
H(15) C(14) 3.205 ? . 2_756
H(15) C(15) 3.216 ? . 2_756
H(15) H(4) 3.338 ? . 4_565
H(15) H(5) 2.866 ? . 4_565
H(15) H(18) 2.807 ? . 2_756
H(15) H(19) 2.837 ? . 2_756
H(16) C(12) 3.238(2) ? . 3_766
H(16) C(13) 3.346(2) ? . 3_766
H(16) H(16) 2.952(2) ? . 3_766
H(16) H(17) 3.139(2) ? . 3_766
H(16) H(18) 3.566(2) ? . 3_756
H(17) C(5) 3.465(2) ? . 3_756
H(17) C(6) 3.372(2) ? . 3_766
H(17) C(12) 3.599(2) ? . 3_756
H(17) C(13) 3.110(2) ? . 3_756
H(17) C(14) 3.383(2) ? . 3_756
H(17) H(3) 2.538 ? . 3_756
H(17) H(4) 3.322 ? . 3_766
H(17) H(5) 3.564 ? . 3_766
H(17) H(6) 2.748 ? . 3_766
H(17) H(16) 3.139(2) ? . 3_766
H(17) H(17) 3.117(2) ? . 3_756
H(17) H(18) 3.565(2) ? . 3_756
H(18) O(1) 3.276(2) ? . 3_756
H(18) C(6) 3.403(2) ? . 3_766
H(18) C(10) 3.417(2) ? . 2_746
H(18) C(16) 3.159(2) ? . 2_746
H(18) H(3) 2.961 ? . 3_756
H(18) H(4) 3.025 ? . 3_766
H(18) H(5) 3.225 ? . 3_766
H(18) H(6) 3.408 ? . 3_766
H(18) H(13) 3.197 ? . 2_746
H(18) H(15) 2.807 ? . 2_746
H(18) H(16) 3.566(2) ? . 3_756
H(18) H(17) 3.565(2) ? . 3_756
H(18) H(20) 2.787(2) ? . 2_746
H(19) C(11) 3.262(2) ? . 2_746
H(19) C(12) 3.528(2) ? . 2_746
H(19) C(14) 3.448(2) ? . 2_746
H(19) C(15) 3.167(2) ? . 2_746
H(19) C(16) 3.053(2) ? . 2_746
H(19) H(5) 3.009 ? . 4_555
H(19) H(15) 2.837 ? . 2_746
H(19) H(19) 3.576(2) ? . 2_746
H(19) H(19) 3.576(2) ? . 2_756
H(19) H(20) 3.390(2) ? . 2_746
H(20) O(1) 2.638(2) ? . 4_555
H(20) C(2) 3.155(3) ? . 4_555
H(20) C(3) 3.578(2) ? . 4_555
H(20) C(6) 3.397(2) ? . 4_555
H(20) C(14) 3.573(2) ? . 2_756
H(20) H(5) 2.690 ? . 4_555
H(20) H(9) 2.899 ? . 4_555
H(20) H(18) 2.787(2) ? . 2_756
H(20) H(19) 3.390(2) ? . 2_756


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

# 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

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

9) 2.899 ? . 4_555
H