
# ol0059955.cif

data_irie 4a
#------------------------------------------------------------------------------
_audit_creation_date                  'Fri Mar 18 08:47:12 2000'
_audit_creation_method                'from TEXRAY.INF file'
_audit_update_record                   ?
#------------------------------------------------------------------------------
_computing_data_collection            'MSC/AFC Diffractometer Control'
_computing_cell_refinement            'MSC/AFC Diffractometer Control'
_computing_data_reduction             'teXsan'
_computing_structure_solution          ?
_computing_structure_refinement       'teXsan'
_computing_publication_material       'teXsan'
_computing_molecular_graphics          ?
#------------------------------------------------------------------------------
_chemical_compound_source              ?
_chemical_name_common                  ?
_chemical_formula_weight               228.22
_chemical_formula_analytical           ?
_chemical_formula_sum                  'C11 H11 F3 N2 '
_chemical_formula_moiety               'C11 H11 F3 N2 '
_chemical_formula_structural           ?
_chemical_melting_point                ?
#------------------------------------------------------------------------------
_cell_length_a                         8.1846(6)
_cell_length_b                         19.407(2)
_cell_length_c                         7.0250(6)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_cell_volume                           1115.8400
_cell_formula_units_Z                  4
_cell_measurement_temperature          288.2
_cell_measurement_reflns_used          0
_cell_measurement_theta_min            0.0
_cell_measurement_theta_max            0.0
#------------------------------------------------------------------------------
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M        'P 21 21 21   '
_symmetry_Int_Tables_number            19
_symmetry_space_group_name_Hall        ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
_exptl_crystal_description            'unknown'
_exptl_crystal_colour                 'unknown'
_exptl_crystal_size_max                0.000
_exptl_crystal_size_mid                0.000
_exptl_crystal_size_min                0.000
_exptl_crystal_density_diffrn          1.358
_exptl_crystal_density_meas            'not measured'
_exptl_crystal_F_000                   472.00
_exptl_absorpt_coefficient_mu          0.117
_exptl_absorpt_correction_type        none
_exptl_special_details
;
 ?
;
#------------------------------------------------------------------------------
_diffrn_special_details
;
 ?
;
_diffrn_ambient_temperature            288.2
_diffrn_radiation_wavelength           0.7107
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_source              'Rigaku rotating anode'
_diffrn_radiation_monochromator        graphite
_diffrn_radiation_detector            'Imaging Plate'
_diffrn_measurement_device            'Rigaku RAXISII'
_diffrn_measurement_method             
_diffrn_standards_number              0
_diffrn_standards_interval_count      0
_diffrn_standards_decay_%             0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
_diffrn_reflns_number                  930
_reflns_number_total                   930
_reflns_number_observed                916
_reflns_observed_criterion             >3.0sigma(I)
_diffrn_reflns_av_R_equivalents        0.000
_diffrn_reflns_av_sigmaI/netI          0.042
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             10
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             8
_diffrn_reflns_theta_min               0.00
_diffrn_reflns_theta_max               0.00
_diffrn_reflns_reduction_process      'Lp corrections applied'
_diffrn_orient_matrix_UB_11            0.00000
_diffrn_orient_matrix_UB_12            0.00000
_diffrn_orient_matrix_UB_13            0.00000
_diffrn_orient_matrix_UB_21            0.00000
_diffrn_orient_matrix_UB_22            0.00000
_diffrn_orient_matrix_UB_23            0.00000
_diffrn_orient_matrix_UB_31            0.00000
_diffrn_orient_matrix_UB_32            0.00000
_diffrn_orient_matrix_UB_33            0.00000
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  C  0    44 0.003 0.002 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  H  0    44 0.000 0.000 
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
  F  0    12 0.017 0.010 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  N  0     8 0.006 0.003 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
 F(2)   -0.1161(7)  0.0176(2)   -0.290(1)   0.114(2)    Uani d . 1.00 .
 F(3)   0.1031(9)   0.0086(3)   -0.139(1)   0.112(2)    Uani d . 1.00 .
 F(4)   0.114(1)    0.0272(3)   -0.427(1)   0.149(3)    Uani d . 1.00 .
 N(3)   -0.1086(6)  -0.1930(2)  -0.2569(7)  0.042(1)    Uani d . 1.00 .
 N(4)   -0.0685(8)  -0.1026(4)  0.1524(10)  0.073(2)    Uani d . 1.00 .
 C(1)   0.0327(9)   -0.0829(3)  -0.345(1)   0.054(2)    Uani d . 1.00 .
 C(2)   -0.0103(7)  -0.1366(3)  -0.187(1)   0.047(2)    Uani d . 1.00 .
 C(3)   -0.0720(8)  -0.2623(3)  -0.229(1)   0.055(2)    Uani d . 1.00 .
 C(4)   -0.2050(10) -0.2984(3)  -0.279(1)   0.062(2)    Uani d . 1.00 .
 C(6)   -0.3298(8)  -0.2519(4)  -0.343(1)   0.058(2)    Uani d . 1.00 .
 C(7)   0.088(1)    -0.2868(4)  -0.155(1)   0.071(2)    Uani d . 1.00 .
 C(9)   0.1605(9)   -0.1288(4)  -0.260(1)   0.072(3)    Uani d . 1.00 .
 C(10)  -0.3506(9)  -0.1194(4)  -0.363(1)   0.065(2)    Uani d . 1.00 .
 C(11)  0.032(1)    -0.0095(4)  -0.303(2)   0.083(3)    Uani d . 1.00 .
 C(12)  -0.2704(7)  -0.1880(3)  -0.322(1)   0.048(2)    Uani d . 1.00 .
 C(13)  -0.0412(8)  -0.1152(3)  0.004(1)    0.054(2)    Uani d . 1.00 .
 H(1)   -0.2036     -0.3477     -0.2779     0.10(3)     Uiso calc . 1.00 S
 H(2)   -0.4368     -0.2631     -0.3924     0.02(1)     Uiso calc . 1.00 S
 H(3)   -0.0021     -0.0948     -0.4696     0.22(3)     Uiso calc . 1.00 S
 H(4)   0.2431      -0.1093     -0.1833     0.07(2)     Uiso calc . 1.00 S
 H(5)   0.2076      -0.1640     -0.3388     0.11(3)     Uiso calc . 1.00 S
 H(6)   0.1351      -0.3147     -0.2463     0.32(2)     Uiso calc . 1.00 S
 H(7)   0.0667      -0.3105     -0.0407     0.18(3)     Uiso calc . 1.00 S
 H(8)   0.1513      -0.2468     -0.1311     0.16(3)     Uiso calc . 1.00 S
 H(9)   -0.2863     -0.0954     -0.4590     0.28(2)     Uiso calc . 1.00 S
 H(10)  -0.3505     -0.0933     -0.2513     0.26(2)     Uiso calc . 1.00 S
 H(11)  -0.4555     -0.1268     -0.4101     0.04(2)     Uiso calc . 1.00 S

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 F(2)   0.115(4)    0.060(3)    0.169(7)    0.014(3)    -0.005(5)   -0.014(4)  
 F(3)   0.149(5)    0.067(3)    0.120(5)    0.009(3)    -0.036(5)   -0.035(3)  
 F(4)   0.240(8)    0.074(4)    0.132(5)    -0.043(4)   0.103(6)    -0.004(4)  
 N(3)   0.054(3)    0.034(2)    0.039(3)    0.000(2)    -0.006(2)   -0.001(2)  
 N(4)   0.082(4)    0.094(5)    0.042(3)    0.013(4)    0.013(4)    -0.022(4)  
 C(1)   0.067(4)    0.047(4)    0.046(4)    -0.009(3)   0.000(4)    -0.004(3)  
 C(2)   0.048(3)    0.040(3)    0.051(4)    0.000(3)    0.003(3)    -0.010(3)  
 C(3)   0.076(4)    0.036(3)    0.051(4)    0.006(3)    0.004(4)    0.000(3)   
 C(4)   0.096(5)    0.049(4)    0.040(4)    -0.016(4)   -0.008(4)   -0.002(3)  
 C(6)   0.057(4)    0.070(5)    0.049(4)    -0.010(3)   0.002(4)    0.000(4)   
 C(7)   0.104(6)    0.061(4)    0.047(4)    0.024(4)    -0.024(5)   -0.007(4)  
 C(9)   0.055(4)    0.059(4)    0.102(8)    0.002(4)    0.007(5)    -0.038(5)  
 C(10)  0.066(4)    0.077(5)    0.051(5)    0.018(4)    -0.004(4)   0.004(4)   
 C(11)  0.086(5)    0.063(5)    0.099(7)    0.005(5)    0.020(7)    0.002(5)   
 C(12)  0.049(3)    0.053(4)    0.041(3)    -0.001(3)   0.000(3)    0.001(3)   
 C(13)  0.044(3)    0.048(3)    0.071(5)    0.008(3)    0.000(4)    -0.016(4)  
#------------------------------------------------------------------------------
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef       F
_refine_ls_matrix_type                 full
_refine_ls_weighting_scheme            'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_hydrogen_treatment          refU
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
_refine_ls_number_reflns               916
_refine_ls_number_parameters           156
_refine_ls_number_restraints           0
_refine_ls_number_constraints          0
_refine_ls_R_factor_all                ?
_refine_ls_R_factor_obs                0.0776
_refine_ls_wR_factor_all               ?
_refine_ls_wR_factor_obs               0.1070
_refine_ls_goodness_of_fit_all         ?
_refine_ls_goodness_of_fit_obs         3.698
_refine_ls_shift/esd_max               0.0590
_refine_ls_shift/esd_mean              0.0020
_refine_diff_density_min               -0.22
_refine_diff_density_max               0.24
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
       ?  ?    ?      ? ?  ?
# -- ENTER BONDS HERE, ONE PER LINE --
# e.g. C1 C2 1.541(1) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
# -- ENTER ANGLES HERE, ONE PER LINE --
# e.g. C1 C2 C3 109.4(3) . . . yes
       ?  ?  ?     ?     ? ? ?  ?
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
       ?  ?    ?      ? ?  ?
# -- ENTER BONDS HERE, ONE PER LINE --
# e.g. O1 N1 1.541(1) . . yes
#------------------------------------------------------------------------------
_publ_requested_journal               ' ENTER JOURNAL NAME HERE'

_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;

_publ_requested_coeditor_name          ?
_publ_contact_author_phone            ' ENTER PHONE NUMBER '
_publ_contact_author_fax              ' ENTER FAX NUMBER '
_publ_contact_author_email            ' ENTER EMAIL ADDRESS '
loop_
_publ_author_name
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS ADDRESS
;

_publ_section_title
;
    ENTER SECTION TITLE
;

_publ_section_abstract
;
    ENTER ABSTRACT
;

_publ_section_experimental
;
    ENTER EXPERIMENTAL SECTION
;

_publ_section_comment
;
    ENTER TEXT
;

_publ_section_references
;
    ENTER OTHER REFERENCES
Molecular Structure Corporation. (1995). teXsan. 
Single Crystal Structure Analysis Software. Version 1.7.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
;

_publ_section_acknowledgements
;
    ENTER ACKNOWLEDGEMENTS
;

_publ_section_table_legends
;
    ENTER TABLE LEGENDS
;

_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;

#===END

data_irie 4b
#------------------------------------------------------------------------------
_audit_creation_date                  'Fri Mar 18 09:02:36 2000'
_audit_creation_method                'from TEXRAY.INF file'
_audit_update_record                   ?
#------------------------------------------------------------------------------
_computing_data_collection            'MSC/AFC Diffractometer Control'
_computing_cell_refinement            'MSC/AFC Diffractometer Control'
_computing_data_reduction             'teXsan'
_computing_structure_solution          ?
_computing_structure_refinement       'teXsan'
_computing_publication_material       'teXsan'
_computing_molecular_graphics          ?
#------------------------------------------------------------------------------
_chemical_compound_source              ?
_chemical_name_common                  ?
_chemical_formula_weight               271.24
_chemical_formula_analytical           ?
_chemical_formula_sum                  'C13 H12 F3 N O2 '
_chemical_formula_moiety               'C13 H12 F3 N O2 '
_chemical_formula_structural           ?
_chemical_melting_point                ?
#------------------------------------------------------------------------------
_cell_length_a                         12.9184(5)
_cell_length_b                         14.0537(5)
_cell_length_c                         7.0743(2)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_cell_volume                           1284.35(7)
_cell_formula_units_Z                  4
_cell_measurement_temperature          288.2
_cell_measurement_reflns_used          0
_cell_measurement_theta_min            0.0
_cell_measurement_theta_max            0.0
#------------------------------------------------------------------------------
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M        'P 21 21 21   '
_symmetry_Int_Tables_number            19
_symmetry_space_group_name_Hall        ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
_exptl_crystal_description            'needle'
_exptl_crystal_colour                 'colorless'
_exptl_crystal_size_max                2.000
_exptl_crystal_size_mid                0.500
_exptl_crystal_size_min                0.500
_exptl_crystal_density_diffrn          1.403
_exptl_crystal_density_meas            'not measured'
_exptl_crystal_F_000                   560.00
_exptl_absorpt_coefficient_mu          0.123
_exptl_absorpt_correction_type        none
_exptl_special_details
;
 ?
;
#------------------------------------------------------------------------------
_diffrn_special_details
;
 ?
;
_diffrn_ambient_temperature            288.2
_diffrn_radiation_wavelength           0.7107
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_source              'Rigaku rotating anode'
_diffrn_radiation_monochromator        graphite
_diffrn_radiation_detector            'Imaging Plate'
_diffrn_measurement_device            'Rigaku RAXISII'
_diffrn_measurement_method             
_diffrn_standards_number              0
_diffrn_standards_interval_count      0
_diffrn_standards_decay_%             0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
_diffrn_reflns_number                  1354
_reflns_number_total                   1354
_reflns_number_observed                1343
_reflns_observed_criterion             >3.0sigma(I)
_diffrn_reflns_av_R_equivalents        0.000
_diffrn_reflns_av_sigmaI/netI          0.045
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             16
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             18
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             9
_diffrn_reflns_theta_min               0.00
_diffrn_reflns_theta_max               0.00
_diffrn_reflns_reduction_process      'Lp corrections applied'
_diffrn_orient_matrix_UB_11            0.00000
_diffrn_orient_matrix_UB_12            0.00000
_diffrn_orient_matrix_UB_13            0.00000
_diffrn_orient_matrix_UB_21            0.00000
_diffrn_orient_matrix_UB_22            0.00000
_diffrn_orient_matrix_UB_23            0.00000
_diffrn_orient_matrix_UB_31            0.00000
_diffrn_orient_matrix_UB_32            0.00000
_diffrn_orient_matrix_UB_33            0.00000
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  C  0    52 0.003 0.002 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  H  0    48 0.000 0.000 
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
  F  0    12 0.017 0.010 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  N  0     4 0.006 0.003 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  O  0     8 0.011 0.006 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
 F(4)   0.1938(2)   -0.1359(2)  -0.6621(7)  0.088(1)    Uani d . 1.00 .
 F(5)   0.1075(3)   -0.0971(3)  -0.4168(5)  0.092(1)    Uani d . 1.00 .
 F(6)   0.1857(2)   0.0094(2)   -0.5772(8)  0.105(1)    Uani d . 1.00 .
 O(2)   -0.4642(2)  -0.0855(2)  -0.8066(6)  0.0564(8)   Uani d . 1.00 .
 O(3)   -0.3476(2)  0.0613(2)   -0.8144(5)  0.0449(7)   Uani d . 1.00 .
 N(2)   0.0316(3)   -0.3076(3)  -0.7295(7)  0.063(1)    Uani d . 1.00 .
 C(2)   -0.1899(3)  -0.0339(2)  -0.8020(6)  0.0353(8)   Uani d . 1.00 .
 C(3)   -0.0292(3)  -0.1345(3)  -0.7871(6)  0.0403(9)   Uani d . 1.00 .
 C(4)   -0.2091(3)  -0.2040(3)  -0.7894(6)  0.0435(10)  Uani d . 1.00 .
 C(5)   -0.3609(3)  -0.1048(3)  -0.8023(6)  0.0414(9)   Uani d . 1.00 .
 C(6)   -0.2858(3)  0.1452(3)   -0.8063(7)  0.047(1)    Uani d . 1.00 .
 C(7)   -0.3165(3)  -0.1942(3)  -0.7946(7)  0.0462(10)  Uani d . 1.00 .
 C(9)   0.0068(3)   -0.2313(3)  -0.7541(6)  0.046(1)    Uani d . 1.00 .
 C(10)  0.0361(3)   -0.0535(3)  -0.7101(7)  0.048(1)    Uani d . 1.00 .
 C(11)  0.0373(3)   -0.0720(4)  -0.9165(7)  0.056(1)    Uani d . 1.00 .
 C(12)  0.1296(3)   -0.0704(4)  -0.5917(10) 0.068(1)    Uani d . 1.00 .
 C(13)  -0.5332(3)  -0.1637(4)  -0.7731(8)  0.063(1)    Uani d . 1.00 .
 C(14)  -0.1453(3)  -0.1251(2)  -0.7928(5)  0.0362(8)   Uani d . 1.00 .
 C(15)  -0.2971(3)  -0.0237(2)  -0.8075(6)  0.0354(8)   Uani d . 1.00 .
 H(1)   -0.1487     0.0277      -0.8005     0.06(1)     Uiso calc . 1.00 S
 H(2)   -0.1824     -0.2688     -0.7917     0.07(2)     Uiso calc . 1.00 S
 H(3)   -0.3590     -0.2564     -0.7981     0.06(1)     Uiso calc . 1.00 S
 H(4)   -0.0001     0.0011      -0.6609     0.05(1)     Uiso calc . 1.00 S
 H(5)   0.0032      -0.0218     -1.0018     0.06(1)     Uiso calc . 1.00 S
 H(6)   0.0924      -0.1016     -0.9695     0.09(2)     Uiso calc . 1.00 S
 H(7)   -0.2424     0.1533      -0.9153     0.05(1)     Uiso calc . 1.00 S
 H(8)   -0.2488     0.1522      -0.6920     0.06(1)     Uiso calc . 1.00 S
 H(9)   -0.3373     0.1990      -0.8254     0.07(1)     Uiso calc . 1.00 S
 H(10)  -0.5986     -0.1368     -0.7753     0.09(2)     Uiso calc . 1.00 S
 H(11)  -0.5215     -0.2002     -0.6451     0.13(3)     Uiso calc . 1.00 S
 H(12)  -0.5371     -0.2212     -0.8710     0.09(2)     Uiso calc . 1.00 S

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 F(4)   0.044(1)    0.086(2)    0.135(3)    0.028(1)    -0.015(2)   -0.017(2)  
 F(5)   0.081(2)    0.114(3)    0.082(2)    0.025(2)    -0.028(2)   0.006(2)   
 F(6)   0.063(2)    0.074(2)    0.178(4)    -0.012(2)   -0.045(3)   -0.007(3)  
 O(2)   0.031(1)    0.059(2)    0.079(2)    -0.011(1)   0.000(1)    0.006(2)   
 O(3)   0.032(1)    0.039(1)    0.063(2)    0.006(1)    -0.003(1)   0.000(1)   
 N(2)   0.063(2)    0.045(2)    0.082(3)    0.016(2)    -0.004(2)   -0.002(2)  
 C(2)   0.031(2)    0.032(2)    0.043(2)    0.001(1)    0.000(2)    0.003(2)   
 C(3)   0.040(2)    0.034(2)    0.047(2)    0.006(1)    0.002(2)    0.003(2)   
 C(4)   0.048(2)    0.031(2)    0.051(2)    0.001(2)    0.003(2)    -0.001(2)  
 C(5)   0.034(2)    0.050(2)    0.041(2)    -0.005(1)   0.000(2)    0.000(2)   
 C(6)   0.046(2)    0.035(2)    0.059(2)    0.003(2)    0.000(2)    0.001(2)   
 C(7)   0.047(2)    0.038(2)    0.054(2)    -0.011(2)   -0.002(2)   0.001(2)   
 C(9)   0.044(2)    0.043(2)    0.050(2)    0.010(2)    0.000(2)    -0.006(2)  
 C(10)  0.036(2)    0.040(2)    0.069(3)    0.006(2)    -0.005(2)   -0.002(2)  
 C(11)  0.041(2)    0.062(3)    0.065(3)    0.006(2)    0.015(2)    0.016(2)   
 C(12)  0.042(2)    0.057(3)    0.105(4)    0.010(2)    -0.013(3)   -0.011(3)  
 C(13)  0.046(2)    0.072(3)    0.070(3)    -0.026(2)   0.003(2)    0.005(3)   
 C(14)  0.038(2)    0.035(2)    0.035(2)    0.002(1)    -0.001(2)   -0.001(2)  
 C(15)  0.033(2)    0.037(2)    0.037(2)    0.002(1)    0.000(2)    0.002(2)   
#------------------------------------------------------------------------------
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef       F
_refine_ls_matrix_type                 full
_refine_ls_weighting_scheme            'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_hydrogen_treatment          refU
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
_refine_ls_number_reflns               1343
_refine_ls_number_parameters           184
_refine_ls_number_restraints           0
_refine_ls_number_constraints          0
_refine_ls_R_factor_all                ?
_refine_ls_R_factor_obs                0.0649
_refine_ls_wR_factor_all               ?
_refine_ls_wR_factor_obs               0.0844
_refine_ls_goodness_of_fit_all         ?
_refine_ls_goodness_of_fit_obs         3.117
_refine_ls_shift/esd_max               0.0900
_refine_ls_shift/esd_mean              0.0040
_refine_diff_density_min               -0.48
_refine_diff_density_max               0.30
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
       ?  ?    ?      ? ?  ?
# -- ENTER BONDS HERE, ONE PER LINE --
# e.g. C1 C2 1.541(1) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
# -- ENTER ANGLES HERE, ONE PER LINE --
# e.g. C1 C2 C3 109.4(3) . . . yes
       ?  ?  ?     ?     ? ? ?  ?
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
       ?  ?    ?      ? ?  ?
# -- ENTER BONDS HERE, ONE PER LINE --
# e.g. O1 N1 1.541(1) . . yes
#------------------------------------------------------------------------------
_publ_requested_journal               ' ENTER JOURNAL NAME HERE'

_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;

_publ_requested_coeditor_name          ?
_publ_contact_author_phone            ' ENTER PHONE NUMBER '
_publ_contact_author_fax              ' ENTER FAX NUMBER '
_publ_contact_author_email            ' ENTER EMAIL ADDRESS '
loop_
_publ_author_name
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS ADDRESS
;

_publ_section_title
;
    ENTER SECTION TITLE
;

_publ_section_abstract
;
    ENTER ABSTRACT
;

_publ_section_experimental
;
    ENTER EXPERIMENTAL SECTION
;

_publ_section_comment
;
    ENTER TEXT
;

_publ_section_references
;
    ENTER OTHER REFERENCES
Molecular Structure Corporation. (1995). teXsan. 
Single Crystal Structure Analysis Software. Version 1.7.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
;

_publ_section_acknowledgements
;
    ENTER ACKNOWLEDGEMENTS
;

_publ_section_table_legends
;
    ENTER TABLE LEGENDS
;

_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;

#===END

