# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 207/323

data_benzyl

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

_audit_creation_date                  'Fri Mar 20 08:43:17 1998'

_audit_creation_method                'from TEXRAY.INF file'

_audit_update_record                   ?

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

_computing_data_collection            'Rigaku/AFC Diffractometer Control'

_computing_cell_refinement            'Rigaku/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               336.43

_chemical_formula_analytical           ?

_chemical_formula_sum                  'C22 H24 O3 '

_chemical_formula_moiety               'C22 H24 O3 '

_chemical_formula_structural           ?

_chemical_melting_point                ?

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

_cell_length_a                         5.83(4)

_cell_length_b                         17.42(3)

_cell_length_c                         18.44(3)

_cell_angle_alpha                      90

_cell_angle_beta                       91.6(3)

_cell_angle_gamma                      89

_cell_volume                           1872(12)

_cell_formula_units_Z                  4

_cell_measurement_temperature          297.2

_cell_measurement_reflns_used          25

_cell_measurement_theta_min            28.2

_cell_measurement_theta_max            39.4

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

_symmetry_cell_setting                 monoclinic

_symmetry_space_group_name_H-M        'P 21/n       '

_symmetry_Int_Tables_number            14

_symmetry_space_group_name_Hall        ?

loop_

_symmetry_equiv_pos_as_xyz

x,y,z

1/2-x,1/2+y,1/2-z

-x,-y,-z

1/2+x,1/2-y,1/2+z

_exptl_crystal_description            'prismatic'

_exptl_crystal_colour                 'colorless'

_exptl_crystal_size_max                0.440

_exptl_crystal_size_mid                0.190

_exptl_crystal_size_min                0.060

_exptl_crystal_density_diffrn          1.194

_exptl_crystal_density_meas            'not measured'

_exptl_crystal_F_000                   720.00

_exptl_absorpt_coefficient_mu          0.622

_exptl_absorpt_correction_type        none

_exptl_special_details

;

 ?

;

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

_diffrn_special_details

;

 ?

;

_diffrn_ambient_temperature            297.2

_diffrn_radiation_wavelength           1.5418

_diffrn_radiation_type                'Cu K\a'

_diffrn_radiation_source              'Rigaku sealed tube'

_diffrn_radiation_monochromator        graphite

_diffrn_radiation_detector            'scintillation counter'

_diffrn_measurement_device            'Rigaku AFC7S'

_diffrn_measurement_method             \w-2\q



_diffrn_standards_number              3

_diffrn_standards_interval_count      150

_diffrn_standards_decay_%             -0.49

loop_

_diffrn_standard_refln_index_h

_diffrn_standard_refln_index_k

_diffrn_standard_refln_index_l

     -1       1     -2

     -1       2     -2

     -1       1     -3

_diffrn_reflns_number                  3233

_reflns_number_total                   2914

_reflns_number_observed                2167

_reflns_observed_criterion             >3.0sigma(I)

_diffrn_reflns_av_R_equivalents        0.013

_diffrn_reflns_av_sigmaI/netI          0.044

_diffrn_reflns_limit_h_min             -6

_diffrn_reflns_limit_h_max             0

_diffrn_reflns_limit_k_min             0

_diffrn_reflns_limit_k_max             19

_diffrn_reflns_limit_l_min             -20

_diffrn_reflns_limit_l_max             20

_diffrn_reflns_theta_min               2.54

_diffrn_reflns_theta_max               60.39

_diffrn_reflns_reduction_process      'Lp corrections applied'

_diffrn_orient_matrix_UB_11            0.05186

_diffrn_orient_matrix_UB_12            0.00917

_diffrn_orient_matrix_UB_13           -0.05048

_diffrn_orient_matrix_UB_21           -0.02001

_diffrn_orient_matrix_UB_22           -0.05580

_diffrn_orient_matrix_UB_23           -0.01117

_diffrn_orient_matrix_UB_31           -0.16241

_diffrn_orient_matrix_UB_32            0.00980

_diffrn_orient_matrix_UB_33           -0.01639

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

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    88 0.018 0.009 

;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;

  H  0    96 0.000 0.000 

;International Tables for Crystallography

(1992, Vol. C, Table 6.1.1.2)

;

  O  0    12 0.049 0.032 

;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

 O(1)   0.4018(3)   0.1138(1)   0.58553(9)  0.0651(5)   Uani d . 1.00 .

 O(2)   0.1267(3)   0.20420(9)  0.58604(8)  0.0561(5)   Uani d . 1.00 .

 O(3)   0.5111(4)   0.2789(1)   0.53790(10) 0.0792(7)   Uani d . 1.00 .

 C(1)   -0.2350(7)  0.0247(2)   0.3028(2)   0.082(1)    Uani d . 1.00 .

 C(2)   -0.1071(5)  0.0576(1)   0.3672(1)   0.0590(7)   Uani d . 1.00 .

 C(3)   0.1042(5)   0.0299(2)   0.3895(1)   0.0628(8)   Uani d . 1.00 .

 C(4)   0.2153(4)   0.0579(1)   0.4502(1)   0.0567(7)   Uani d . 1.00 .

 C(5)   0.1181(4)   0.1167(1)   0.4900(1)   0.0462(6)   Uani d . 1.00 .

 C(6)   -0.0930(4)  0.1458(2)   0.4678(1)   0.0569(7)   Uani d . 1.00 .

 C(7)   -0.2030(5)  0.1163(2)   0.4071(1)   0.0627(8)   Uani d . 1.00 .

 C(8)   0.2368(4)   0.1422(1)   0.5571(1)   0.0482(6)   Uani d . 1.00 .

 C(9)   0.2050(4)   0.2330(1)   0.6522(1)   0.0487(6)   Uani d . 1.00 .

 C(10)  0.0659(4)   0.2079(1)   0.7132(1)   0.0492(6)   Uani d . 1.00 .

 C(11)  0.1334(5)   0.2226(2)   0.7846(1)   0.0605(7)   Uani d . 1.00 .

 C(12)  -0.0024(5)  0.2018(2)   0.8410(1)   0.0646(8)   Uani d . 1.00 .

 C(13)  -0.2114(4)  0.1648(1)   0.8284(1)   0.0599(7)   Uani d . 1.00 .

 C(14)  -0.2759(4)  0.1495(1)   0.7580(1)   0.0614(8)   Uani d . 1.00 .

 C(15)  -0.1410(4)  0.1706(1)   0.7005(1)   0.0560(7)   Uani d . 1.00 .

 C(16)  -0.3590(6)  0.1440(2)   0.8910(2)   0.080(1)    Uani d . 1.00 .

 C(17)  0.3740(4)   0.2847(1)   0.6559(1)   0.0560(7)   Uani d . 1.00 .

 C(18)  0.5087(4)   0.3130(1)   0.5950(1)   0.0557(7)   Uani d . 1.00 .

 C(19)  0.6310(4)   0.3901(1)   0.6050(1)   0.0561(7)   Uani d . 1.00 .

 C(20)  0.8008(5)   0.4000(2)   0.5439(2)   0.0778(10)  Uani d . 1.00 .

 C(21)  0.7591(5)   0.3973(2)   0.6770(2)   0.0719(9)   Uani d . 1.00 .

 C(22)  0.4457(5)   0.4523(2)   0.5990(2)   0.0640(8)   Uani d . 1.00 .

 H(1)   -0.274(6)   0.058(2)    0.271(2)    0.0879      Uiso calc . 1.00 .

 H(2)   -0.362(6)   -0.006(2)   0.317(2)    0.0879      Uiso calc . 1.00 .

 H(3)   -0.127(5)   -0.012(2)   0.271(2)    0.0879      Uiso calc . 1.00 .

 H(4)   0.173(5)    -0.007(2)   0.361(2)    0.0879      Uiso calc . 1.00 .

 H(5)   0.353(6)    0.038(2)    0.468(2)    0.0879      Uiso calc . 1.00 .

 H(6)   -0.168(5)   0.185(2)    0.498(2)    0.0879      Uiso calc . 1.00 .

 H(7)   -0.353(5)   0.136(2)    0.389(2)    0.0879      Uiso calc . 1.00 .

 H(8)   0.270(5)    0.247(2)    0.797(2)    0.0879      Uiso calc . 1.00 .

 H(9)   0.047(5)    0.210(2)    0.890(2)    0.0879      Uiso calc . 1.00 .

 H(10)  -0.424(6)   0.124(2)    0.747(2)    0.0879      Uiso calc . 1.00 .

 H(11)  -0.191(5)   0.156(2)    0.653(2)    0.0879      Uiso calc . 1.00 .

 H(12)  -0.442(6)   0.187(2)    0.907(2)    0.0879      Uiso calc . 1.00 .

 H(13)  -0.277(5)   0.120(2)    0.930(2)    0.0879      Uiso calc . 1.00 .

 H(14)  -0.471(5)   0.109(2)    0.872(2)    0.0879      Uiso calc . 1.00 .

 H(15)  0.425(5)    0.312(2)    0.707(2)    0.0879      Uiso calc . 1.00 .

 H(16)  0.708(5)    0.396(2)    0.496(2)    0.0879      Uiso calc . 1.00 .

 H(17)  0.909(6)    0.358(2)    0.543(2)    0.0879      Uiso calc . 1.00 .

 H(18)  0.881(5)    0.454(2)    0.549(2)    0.0879      Uiso calc . 1.00 .

 H(19)  0.870(5)    0.346(2)    0.685(2)    0.0879      Uiso calc . 1.00 .

 H(20)  0.836(5)    0.449(2)    0.680(2)    0.0879      Uiso calc . 1.00 .

 H(21)  0.645(5)    0.393(2)    0.720(2)    0.0879      Uiso calc . 1.00 .

 H(22)  0.509(5)    0.504(2)    0.606(2)    0.0879      Uiso calc . 1.00 .

 H(23)  0.323(5)    0.445(2)    0.638(2)    0.0879      Uiso calc . 1.00 .

 H(24)  0.375(5)    0.451(2)    0.549(2)    0.0879      Uiso calc . 1.00 .



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

 O(1)   0.060(1)    0.066(1)    0.068(1)    0.0113(8)   -0.0168(9)  -0.0059(8) 

 O(2)   0.0507(9)   0.069(1)    0.0479(9)   0.0095(7)   -0.0031(7)  -0.0090(7) 

 O(3)   0.107(2)    0.075(1)    0.056(1)    -0.012(1)   0.0225(10)  -0.0088(9) 

 C(1)   0.098(2)    0.095(2)    0.052(2)    -0.029(2)   -0.015(2)   0.005(1)   

 C(2)   0.068(2)    0.064(1)    0.045(1)    -0.016(1)   0.000(1)    0.007(1)   

 C(3)   0.069(2)    0.063(2)    0.056(1)    -0.002(1)   0.006(1)    -0.008(1)  

 C(4)   0.054(1)    0.061(1)    0.056(1)    0.003(1)    0.001(1)    -0.004(1)  

 C(5)   0.046(1)    0.049(1)    0.044(1)    -0.0026(9)  0.0043(9)   0.0035(9)  

 C(6)   0.056(1)    0.065(1)    0.050(1)    0.004(1)    0.000(1)    0.001(1)   

 C(7)   0.056(1)    0.075(2)    0.057(1)    0.001(1)    -0.007(1)   0.009(1)   

 C(8)   0.047(1)    0.052(1)    0.046(1)    -0.003(1)   0.0042(10)  0.0039(10) 

 C(9)   0.049(1)    0.055(1)    0.042(1)    0.004(1)    -0.0009(9)  -0.0044(9) 

 C(10)  0.049(1)    0.050(1)    0.049(1)    0.0024(10)  0.0017(10)  -0.0014(9) 

 C(11)  0.056(1)    0.073(2)    0.052(1)    -0.010(1)   -0.001(1)   -0.002(1)  

 C(12)  0.065(2)    0.081(2)    0.048(1)    -0.004(1)   0.002(1)    0.002(1)   

 C(13)  0.056(1)    0.060(1)    0.064(2)    0.009(1)    0.011(1)    0.007(1)   

 C(14)  0.049(1)    0.062(2)    0.074(2)    -0.003(1)   0.006(1)    -0.003(1)  

 C(15)  0.054(1)    0.057(1)    0.057(1)    0.000(1)    -0.001(1)   -0.008(1)  

 C(16)  0.075(2)    0.093(2)    0.074(2)    0.003(2)    0.020(2)    0.017(2)   

 C(17)  0.059(1)    0.059(1)    0.051(1)    0.000(1)    0.006(1)    -0.002(1)  

 C(18)  0.058(1)    0.063(1)    0.046(1)    0.005(1)    0.004(1)    0.000(1)   

 C(19)  0.047(1)    0.062(1)    0.060(1)    0.000(1)    0.007(1)    0.004(1)   

 C(20)  0.065(2)    0.092(2)    0.077(2)    -0.008(2)   0.022(2)    0.002(2)   

 C(21)  0.063(2)    0.077(2)    0.075(2)    0.000(1)    -0.005(1)   0.000(1)   

 C(22)  0.060(2)    0.062(2)    0.070(2)    0.007(1)    0.001(1)    0.008(1)   

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

_refine_special_details

;

 ?

;

_refine_ls_structure_factor_coef       F

_refine_ls_matrix_type                 full

_refine_ls_weighting_scheme            'w = 1/[\s^2^(Fo) + 0.00176|Fo|^2^]'

_refine_ls_hydrogen_treatment          refxyz

_refine_ls_extinction_method           
'Zachariasen(1967) type 2 Gaussian isotropic'

_refine_ls_extinction_coef             0.01(1)

_refine_ls_abs_structure_details       ?

_refine_ls_abs_structure_Flack         ?

_refine_ls_number_reflns               2167

_refine_ls_number_parameters           299

_refine_ls_number_restraints           0

_refine_ls_number_constraints          0

_refine_ls_R_factor_all                ?

_refine_ls_R_factor_obs                0.0456

_refine_ls_wR_factor_all               ?

_refine_ls_wR_factor_obs               0.0758

_refine_ls_goodness_of_fit_all         ?

_refine_ls_goodness_of_fit_obs         1.478

_refine_ls_shift/esd_max               0.0060

_refine_ls_shift/esd_mean              0.0000

_refine_diff_density_min               -0.14

_refine_diff_density_max               0.14

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

_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

 O(1)      C(8)      1.190(6)   1_555 1_555 yes

 O(2)      C(8)      1.371(3)   1_555 1_555 yes

 O(2)      C(9)      1.385(3)   1_555 1_555 yes

 O(3)      C(18)     1.210(3)   1_555 1_555 yes

 C(1)      C(2)      1.498(4)   1_555 1_555 yes

 C(2)      C(3)      1.375(8)   1_555 1_555 yes

 C(2)      C(7)      1.387(4)   1_555 1_555 yes

 C(3)      C(4)      1.368(4)   1_555 1_555 yes

 C(4)      C(5)      1.391(4)   1_555 1_555 yes

 C(5)      C(6)      1.382(8)   1_555 1_555 yes

 C(5)      C(8)      1.469(4)   1_555 1_555 yes

 C(6)      C(7)      1.375(4)   1_555 1_555 yes

 C(9)      C(10)     1.471(4)   1_555 1_555 yes

 C(9)      C(17)     1.335(6)   1_555 1_555 yes

 C(10)     C(11)     1.388(3)   1_555 1_555 yes

 C(10)     C(15)     1.384(8)   1_555 1_555 yes

 C(11)     C(12)     1.374(5)   1_555 1_555 yes

 C(12)     C(13)     1.391(8)   1_555 1_555 yes

 C(13)     C(14)     1.367(4)   1_555 1_555 yes

 C(13)     C(16)     1.504(5)   1_555 1_555 yes

 C(14)     C(15)     1.388(5)   1_555 1_555 yes

 C(17)     C(18)     1.473(4)   1_555 1_555 yes

 C(18)     C(19)     1.528(4)   1_555 1_555 yes

 C(19)     C(20)     1.532(6)   1_555 1_555 yes

 C(19)     C(21)     1.509(4)   1_555 1_555 yes

 C(19)     C(22)     1.533(6)   1_555 1_555 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

   C(8)      O(2)      C(9)      118.8(3)   1_555 1_555 1_555 yes

   C(2)      C(1)      H(1)      113(2)     1_555 1_555 1_555 no

   C(2)      C(1)      H(2)      111(1)     1_555 1_555 1_555 no

   C(2)      C(1)      H(3)      111(1)     1_555 1_555 1_555 no

   H(1)      C(1)      H(2)      111(2)     1_555 1_555 1_555 no

   H(1)      C(1)      H(3)      100(2)     1_555 1_555 1_555 no

   H(2)      C(1)      H(3)      106(2)     1_555 1_555 1_555 no

   C(1)      C(2)      C(3)      121.6(3)   1_555 1_555 1_555 yes

   C(1)      C(2)      C(7)      120.3(4)   1_555 1_555 1_555 yes

   C(3)      C(2)      C(7)      118.1(3)   1_555 1_555 1_555 yes

   C(2)      C(3)      C(4)      121.2(3)   1_555 1_555 1_555 yes

   C(2)      C(3)      H(4)      118(1)     1_555 1_555 1_555 no

   C(4)      C(3)      H(4)      120(1)     1_555 1_555 1_555 no

   C(3)      C(4)      C(5)      120.3(3)   1_555 1_555 1_555 yes

   C(3)      C(4)      H(5)      122(1)     1_555 1_555 1_555 no

   C(5)      C(4)      H(5)      117(1)     1_555 1_555 1_555 no

   C(4)      C(5)      C(6)      119.1(2)   1_555 1_555 1_555 yes

   C(4)      C(5)      C(8)      118.6(3)   1_555 1_555 1_555 yes

   C(6)      C(5)      C(8)      122.1(2)   1_555 1_555 1_555 yes

   C(5)      C(6)      C(7)      119.6(3)   1_555 1_555 1_555 yes

   C(5)      C(6)      H(6)      119(1)     1_555 1_555 1_555 no

   C(7)      C(6)      H(6)      120(1)     1_555 1_555 1_555 no

   C(2)      C(7)      C(6)      121.5(3)   1_555 1_555 1_555 yes

   C(2)      C(7)      H(7)      115(1)     1_555 1_555 1_555 no

   C(6)      C(7)      H(7)      122(1)     1_555 1_555 1_555 no

   O(1)      C(8)      O(2)      122.5(2)   1_555 1_555 1_555 yes

   O(1)      C(8)      C(5)      126.9(2)   1_555 1_555 1_555 yes

   O(2)      C(8)      C(5)      110.6(3)   1_555 1_555 1_555 yes

   O(2)      C(9)      C(10)     113.0(3)   1_555 1_555 1_555 yes

   O(2)      C(9)      C(17)     120.8(2)   1_555 1_555 1_555 yes

   C(10)     C(9)      C(17)     125.8(3)   1_555 1_555 1_555 yes

   C(9)      C(10)     C(11)     121.5(3)   1_555 1_555 1_555 yes

   C(9)      C(10)     C(15)     120.5(3)   1_555 1_555 1_555 yes

   C(11)     C(10)     C(15)     117.9(2)   1_555 1_555 1_555 yes

   C(10)     C(11)     C(12)     121.1(3)   1_555 1_555 1_555 yes

   C(10)     C(11)     H(8)      122(1)     1_555 1_555 1_555 no

   C(12)     C(11)     H(8)      116(1)     1_555 1_555 1_555 no

   C(11)     C(12)     C(13)     121.1(3)   1_555 1_555 1_555 yes

   C(11)     C(12)     H(9)      120(1)     1_555 1_555 1_555 no

   C(13)     C(12)     H(9)      117(1)     1_555 1_555 1_555 no

   C(12)     C(13)     C(14)     117.7(2)   1_555 1_555 1_555 yes

   C(12)     C(13)     C(16)     120.0(3)   1_555 1_555 1_555 yes

   C(14)     C(13)     C(16)     122.3(3)   1_555 1_555 1_555 yes

   C(13)     C(14)     C(15)     121.9(3)   1_555 1_555 1_555 yes

   C(13)     C(14)     H(10)     119(1)     1_555 1_555 1_555 no

   C(15)     C(14)     H(10)     118(1)     1_555 1_555 1_555 no

   C(10)     C(15)     C(14)     120.4(3)   1_555 1_555 1_555 yes

   C(10)     C(15)     H(11)     121(1)     1_555 1_555 1_555 no

   C(14)     C(15)     H(11)     117(1)     1_555 1_555 1_555 no

   C(13)     C(16)     H(12)     110(1)     1_555 1_555 1_555 no

   C(13)     C(16)     H(13)     113(1)     1_555 1_555 1_555 no

   C(13)     C(16)     H(14)     105(1)     1_555 1_555 1_555 no

   H(12)     C(16)     H(13)     111(2)     1_555 1_555 1_555 no

   H(12)     C(16)     H(14)     106(2)     1_555 1_555 1_555 no

   H(13)     C(16)     H(14)     108(2)     1_555 1_555 1_555 no

   C(9)      C(17)     C(18)     126.6(3)   1_555 1_555 1_555 yes

   C(9)      C(17)     H(15)     120(1)     1_555 1_555 1_555 no

   C(18)     C(17)     H(15)     112(1)     1_555 1_555 1_555 no

   O(3)      C(18)     C(17)     121.2(2)   1_555 1_555 1_555 yes

   O(3)      C(18)     C(19)     121.4(2)   1_555 1_555 1_555 yes

   C(17)     C(18)     C(19)     117.3(2)   1_555 1_555 1_555 yes

   C(18)     C(19)     C(20)     108.6(3)   1_555 1_555 1_555 yes

   C(18)     C(19)     C(21)     113.4(2)   1_555 1_555 1_555 yes

   C(18)     C(19)     C(22)     106.7(4)   1_555 1_555 1_555 yes

   C(20)     C(19)     C(21)     108.9(4)   1_555 1_555 1_555 yes

   C(20)     C(19)     C(22)     109.6(3)   1_555 1_555 1_555 yes

   C(21)     C(19)     C(22)     109.5(3)   1_555 1_555 1_555 yes

   C(19)     C(20)     H(16)     106(1)     1_555 1_555 1_555 no

   C(19)     C(20)     H(17)     111(1)     1_555 1_555 1_555 no

   C(19)     C(20)     H(18)     109(1)     1_555 1_555 1_555 no

   H(16)     C(20)     H(17)     105(2)     1_555 1_555 1_555 no

   H(16)     C(20)     H(18)     111(2)     1_555 1_555 1_555 no

   H(17)     C(20)     H(18)     112(2)     1_555 1_555 1_555 no

   C(19)     C(21)     H(19)     108(1)     1_555 1_555 1_555 no

   C(19)     C(21)     H(20)     109(1)     1_555 1_555 1_555 no

   C(19)     C(21)     H(21)     110(1)     1_555 1_555 1_555 no

   H(19)     C(21)     H(20)     116(2)     1_555 1_555 1_555 no

   H(19)     C(21)     H(21)     103(2)     1_555 1_555 1_555 no

   H(20)     C(21)     H(21)     108(2)     1_555 1_555 1_555 no

   C(19)     C(22)     H(22)     112(1)     1_555 1_555 1_555 no

   C(19)     C(22)     H(23)     111(1)     1_555 1_555 1_555 no

   C(19)     C(22)     H(24)     109(1)     1_555 1_555 1_555 no

   H(22)     C(22)     H(23)     106(2)     1_555 1_555 1_555 no

   H(22)     C(22)     H(24)     106(2)     1_555 1_555 1_555 no

   H(23)     C(22)     H(24)     111(2)     1_555 1_555 1_555 no

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

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

 O(1)      C(1)      3.336(5)   1_555 3_556 ?

 O(1)      C(15)     3.50(1)    1_555 1_655 ?

 O(1)      C(2)      3.566(6)   1_555 3_556 ?

 O(3)      C(6)      3.54(1)    1_555 1_655 ?

 C(15)     C(17)     3.53(2)    1_555 1_455 ?

 C(16)     C(20)     3.576(9)   1_555 4_355 ?

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

_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.

Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.

;



_publ_section_acknowledgements

;

    ENTER ACKNOWLEDGEMENTS

;



_publ_section_table_legends

;

    ENTER TABLE LEGENDS

;



_publ_section_figure_captions

;

    ENTER FIGURE CAPTIONS

;