#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:02:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180369 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/38/7203882.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203882
loop_
_publ_author_name
'Tapuhi, Yitzhak'
'Rachel Suissa, Michal'
'Cohen, Shmuel'
'Biedermann, P. Ulrich'
'Levy, Amalia'
'Agranat, Israel'
_publ_section_title
;
 The stereochemistry of overcrowded homomerous bistricyclic aromatic
 enes with alkylidene bridges
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              93
_journal_paper_doi               10.1039/a906696i
_journal_year                    2000
_chemical_compound_source        'Rachel Suissa'
_chemical_formula_moiety         1/2(C32H30)
_chemical_formula_weight         207.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Jun 28 09:01:28 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1390
_cell_length_b                   8.2600
_cell_length_c                   11.8160
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     1184.768
_computing_cell_refinement       'Philips 1100 Diffractometer Control'
_computing_data_collection       'Philips 1100 Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       UNKNOWN
_diffrn_measurement_method       'omega/2-theta scans'
_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
_diffrn_radiation_detector       scintillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.25
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2606
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 75
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.061
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       unknown
_exptl_crystal_F_000             444.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         -0.22
_refine_diff_density_min         0.20
_refine_ls_extinction_coef       20.42225
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.750
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0540
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0650
_reflns_number_observed          1553
_reflns_number_total             2606
_reflns_observed_criterion       2.00
_cod_data_source_file            a906696i.txt
_cod_data_source_block           '[E87]_R.S._P21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 31 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1184.6000
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_database_code               7203882
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
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
C(1) 0.5075(2) 0.5037(3) 0.2599(2) 0.0468 Uani ? ?
C(2) 0.4938(3) 0.5794(4) 0.1573(2) 0.0621 Uani ? ?
C(3) 0.4084(3) 0.6870(5) 0.1424(2) 0.0723 Uani ? ?
C(4) 0.3366(3) 0.7146(4) 0.2290(3) 0.0638 Uani ? ?
C(4a) 0.3474(2) 0.6377(3) 0.3342(2) 0.0413 Uani ? ?
C(5) 0.1740(2) 0.5020(4) 0.5834(2) 0.0538 Uani ? ?
C(6) 0.1681(2) 0.3704(4) 0.6543(2) 0.0616 Uani ? ?
C(7) 0.2514(3) 0.2581(4) 0.6559(2) 0.0597 Uani ? ?
C(8) 0.3424(2) 0.2832(3) 0.5908(2) 0.0479 Uani ? ?
C(8a) 0.3518(2) 0.4180(3) 0.5214(2) 0.0363 Uani ? ?
C(9) 0.4579(2) 0.4509(3) 0.4612(2) 0.0361 Uani ? ?
C(9a) 0.4366(2) 0.5319(3) 0.3495(2) 0.0357 Uani ? ?
C(10) 0.2645(2) 0.6680(3) 0.4287(2) 0.0449 Uani ? ?
C(10a) 0.2642(2) 0.5270(3) 0.5124(2) 0.0387 Uani ? ?
C(11) 0.2936(2) 0.8274(4) 0.4900(3) 0.0682 Uani ? ?
C(12) 0.1479(2) 0.6853(4) 0.3755(3) 0.0715 Uani ? ?
H(1) 0.5665 0.4295 0.2702 0.0559 Uani ? ?
H(2) 0.5433 0.5579 0.0975 0.0745 Uani ? ?
H(3) 0.3989 0.7420 0.0723 0.0868 Uani ? ?
H(4) 0.2776 0.7882 0.2169 0.0769 Uani ? ?
H(5) 0.1151 0.5780 0.5821 0.0652 Uani ? ?
H(6) 0.1066 0.3572 0.7020 0.0740 Uani ? ?
H(7) 0.2460 0.1642 0.7016 0.0722 Uani ? ?
H(8) 0.4006 0.2061 0.5933 0.0576 Uani ? ?
H(9) 0.4905 0.3490 0.4458 0.0434 Uani ? ?
H(111) 0.3657 0.8199 0.5222 0.0829 Uani ? ?
H(112) 0.2910 0.9144 0.4374 0.0829 Uani ? ?
H(113) 0.2422 0.8465 0.5482 0.0829 Uani ? ?
H(121) 0.0965 0.7063 0.4335 0.0857 Uani ? ?
H(122) 0.1473 0.7726 0.3231 0.0857 Uani ? ?
H(123) 0.1285 0.5880 0.3375 0.0857 Uani ? ?
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 64 0.003 0.002 'International Tables'
H 0 60 0.000 0.000 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
6 1 2
-1 4 3
0 0 6
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(2) C(1) C(9a) 121.8(3) ? ? ? yes
C(1) C(2) C(3) 119.2(3) ? ? ? yes
C(2) C(3) C(4) 119.9(3) ? ? ? yes
C(3) C(4) C(4a) 122.4(3) ? ? ? yes
C(4) C(4a) C(9a) 117.2(2) ? ? ? yes
C(4) C(4a) C(10) 121.3(2) ? ? ? yes
C(9a) C(4a) C(10) 121.5(2) ? ? ? yes
C(6) C(5) C(10a) 121.9(3) ? ? ? yes
C(5) C(6) C(7) 119.8(2) ? ? ? yes
C(6) C(7) C(8) 119.3(3) ? ? ? yes
C(7) C(8) C(8a) 121.9(3) ? ? ? yes
C(8) C(8a) C(9) 120.2(2) ? ? ? yes
C(8) C(8a) C(10a) 119.4(2) ? ? ? yes
C(9) C(8a) C(10a) 120.3(2) ? ? ? yes
C(8a) C(9) C(9) 111.6(2) ? ? ? yes
C(8a) C(9) C(9a) 111.2(2) ? ? ? yes
C(9) C(9) C(9a) 112.4(2) ? ? ? yes
C(1) C(9a) C(4a) 119.5(2) ? ? ? yes
C(1) C(9a) C(9) 119.6(2) ? ? ? yes
C(4a) C(9a) C(9) 120.9(2) ? ? ? yes
C(4a) C(10) C(10a) 110.8(2) ? ? ? yes
C(4a) C(10) C(11) 109.5(2) ? ? ? yes
C(4a) C(10) C(12) 109.0(2) ? ? ? yes
C(10a) C(10) C(11) 110.5(2) ? ? ? yes
C(10a) C(10) C(12) 108.7(2) ? ? ? yes
C(11) C(10) C(12) 108.2(2) ? ? ? yes
C(5) C(10a) C(8a) 117.4(2) ? ? ? yes
C(5) C(10a) C(10) 120.6(2) ? ? ? yes
C(8a) C(10a) C(10) 122.0(2) ? ? ? yes
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
C(1) C(2) 1.372(4) ? ? yes
C(1) C(9a) 1.394(3) ? ? yes
C(2) C(3) 1.374(4) ? ? yes
C(3) C(4) 1.374(4) ? ? yes
C(4) C(4a) 1.400(4) ? ? yes
C(4a) C(9a) 1.401(3) ? ? yes
C(4a) C(10) 1.536(3) ? ? yes
C(5) C(6) 1.375(4) ? ? yes
C(5) C(10a) 1.405(3) ? ? yes
C(6) C(7) 1.372(4) ? ? yes
C(7) C(8) 1.372(4) ? ? yes
C(8) C(8a) 1.389(3) ? ? yes
C(8a) C(9) 1.506(3) ? ? yes
C(8a) C(10a) 1.397(3) ? ? yes
C(9) C(9) 1.585(4) ? ? yes
C(9) C(9a) 1.499(3) ? ? yes
C(10) C(10a) 1.528(3) ? ? yes
C(10) C(11) 1.541(4) ? ? yes
C(10) C(12) 1.546(4) ? ? yes
