#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001316.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001316
loop_
_publ_author_name
'Watson, W. H.'
'Kashyap, R. P.'
'Marchand, A. P.'
'Deshpande, M. N.'
_publ_section_title
8-Pentacyclo[6.3.0.0^2,6^.0^3,10^.0^5,9^]undec-3'-yl-exo-pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1862
_journal_page_last               1865
_journal_paper_doi               10.1107/S0108270193003907
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C22 H26'
_chemical_formula_sum            'C22 H26'
_chemical_formula_weight         290.45
_chemical_name_systematic
;8-Pentacyclo[6.3.0^2,6^.0^3,10^.0^5,9^]undec-3-yl-exo-pentacyclo-[5.4.0.^2,6^.0
^3,10^.0^5,9^]undecane.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                61.870(10)
_cell_angle_beta                 85.520(10)
_cell_angle_gamma                87.560(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3570(10)
_cell_length_b                   11.4290(10)
_cell_length_c                   11.7060(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.74
_cell_measurement_theta_min      9.69
_cell_volume                     747.72(16)
_computing_cell_refinement       'R3mμ diffractometer control program'
_computing_data_collection       'R3mμ diffractometer control program'
_computing_data_reduction        'SHELXTL (Sheldrick,1986)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Syntex  P2₁ R3m/μ diffractometer'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       -13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2710
_diffrn_reflns_theta_max         50
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  .909
_exptl_absorpt_correction_T_min  .831
_exptl_absorpt_correction_type   \y-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.371
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           bloc-cascade
_refine_ls_number_constraints    0
_refine_ls_number_parameters     303
_refine_ls_number_reflns         2211
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)-0.00139F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0651
_reflns_number_observed          2211
_reflns_number_total             2639
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            hh1068.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)-0.00139F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)-0.00139F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        747.70(10)
_cod_database_code               2001316
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
_atom_site_type_symbol
C1 .3890(3) .1692(2) .5411(2) .0330(10) Uani ? ? C
C2 .1873(3) .2107(2) .4608(2) .0320(10) Uani ? ? C
C3 .2794(3) .2748(2) .3151(2) .0300(10) Uani ? ? C
C4 .1803(3) .4139(2) .2521(2) .0420(10) Uani ? ? C
C5 .2124(3) .4415(2) .3641(2) .0420(10) Uani ? ? C
C6 .0931(3) .3298(2) .4796(2) .0410(10) Uani ? ? C
C7 .1960(3) .3220(2) .5956(2) .0450(10) Uani ? ? C
C8 .4155(3) .2963(2) .5510(2) .0380(10) Uani ? ? C
C9 .4425(3) .3959(2) .4022(2) .0360(10) Uani ? ? C
C10 .5023(3) .3051(2) .3376(2) .0320(10) Uani ? ? C
C11 .5716(3) .1744(2) .4477(2) .0340(10) Uani ? ? C
C1' .0225(3) .0776(2) .16210(10) .0470(10) Uani ? ? C
C2' .0401(3) .1862(2) .0184(2) .0500(10) Uani ? ? C
C3' .2621(4) .1768(2) -.0374(2) .0530(10) Uani ? ? C
C4' .3427(4) .3175(2) -.0982(2) .0680(10) Uani ? ? C
C5' .2953(4) .3333(2) .0237(2) .050(2) Uani ? ? C
C6' .0634(3) .2944(2) .0616(2) .0460(10) Uani ? ? C
C7' .0466(3) .1860(2) .2058(2) .0370(10) Uani ? ? C
C8' .2635(3) .1821(2) .2552(2) .0320(10) Uani ? ? C
C9' .4015(3) .2129(2) .1316(2) .0400(10) Uani ? ? C
C10' .3785(3) .1023(2) .0884(2) .0470(10) Uani ? ? C
C11' .2215(4) -.0047(2) .1775(2) .0500(10) Uani ? ? C
H1 .374(3) .0918(17) .6261(18) .033(4) Uiso ? ? H
H2 .085(3) .1360(18) .4804(17) .039(5) Uiso ? ? H
H4A .028(3) .4102(18) .2393(18) .044(5) Uiso ? ? H
H4B .262(3) .4749(19) .1685(19) .048(5) Uiso ? ? H
H5 .175(3) .5343(19) .3491(18) .045(5) Uiso ? ? H
H6 -.058(3) .3413(18) .4752(17) .039(5) Uiso ? ? H
H7A .183(3) .4022(19) .6004(18) .045(5) Uiso ? ? H
H7B .148(3) .2467(19) .6828(18) .050(5) Uiso ? ? H
H8 .534(3) .2960(18) .5977(18) .046(5) Uiso ? ? H
H9 .550(3) .4677(18) .3812(19) .044(5) Uiso ? ? H
H10 .599(3) .3483(16) .2576(16) .034(4) Uiso ? ? H
H11A .580(3) .1034(17) .4219(17) .035(4) Uiso ? ? H
H11B .705(3) .1760(18) .4819(18) .041(5) Uiso ? ? H
H1' -.110(3) .0262(19) .1957(19) .052(6) Uiso ? ? H
H2' -.075(4) .198(2) -.036(2) .076(7) Uiso ? ? H
H3' .273(3) .137(2) -.094(2) .059(6) Uiso ? ? H
H4A' .266(5) .378(3) -.175(3) .105(9) Uiso ? ? H
H4B' .490(4) .318(2) -.121(2) .065(6) Uiso ? ? H
H5' .333(3) .422(2) .016(2) .066(6) Uiso ? ? H
H6' -.042(3) .3665(19) .0370(19) .052(6) Uiso ? ? H
H7' -.070(3) .192(2) .2612(19) .052(5) Uiso ? ? H
H8' .293(3) .0926(18) .3245(18) .042(5) Uiso ? ? H
H9' .549(3) .2210(19) .1393(19) .052(5) Uiso ? ? H
H10' .519(3) .068(2) .075(2) .059(6) Uiso ? ? H
H1A' .200(3) -.068(2) .141(2) .057(6) Uiso ? ? H
H1B' .260(3) -.059(2) .269(2) .060(6) Uiso ? ? H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? .017 .009 International_Tables_Vol_IV_Table_2.3.1
H ? .0 .0 International_Tables_Vol_IV_Table_2.3.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 1 2
0 2 -4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C8 . . . 98.50(10) yes
C2 C1 C11 . . . 106.10(10) yes
C8 C1 C11 . . . 103.00(10) yes
C1 C2 C3 . . . 103.90(10) yes
C1 C2 C6 . . . 103.9(2) yes
C3 C2 C6 . . . 105.00(10) yes
C2 C3 C4 . . . 104.10(10) yes
C2 C3 C10 . . . 97.60(10) yes
C4 C3 C10 . . . 101.40(10) yes
C2 C3 C8' . . . 112.40(10) yes
C4 C3 C8' . . . 120.7(2) yes
C10 C3 C8' . . . 117.30(10) yes
C3 C4 C5 . . . 95.20(10) yes
C4 C5 C6 . . . 103.7(2) yes
C4 C5 C9 . . . 105.6(2) yes
C6 C5 C9 . . . 99.10(10) yes
C2 C6 C5 . . . 98.2(2) yes
C2 C6 C7 . . . 105.50(10) yes
C5 C6 C7 . . . 103.4(2) yes
C6 C7 C8 . . . 94.3(2) yes
C1 C8 C7 . . . 103.4(2) yes
C1 C8 C9 . . . 98.3(2) yes
C7 C8 C9 . . . 105.70(10) yes
C5 C9 C8 . . . 103.70(10) yes
C5 C9 C10 . . . 103.7(2) yes
C8 C9 C10 . . . 104.00(10) yes
C3 C10 C9 . . . 99.60(10) yes
C3 C10 C11 . . . 103.30(10) yes
C9 C10 C11 . . . 104.9(2) yes
C1 C11 C10 . . . 94.40(10) yes
C2' C1' C7' . . . 89.8(2) yes
C2' C1' C11' . . . 104.3(2) yes
C7' C1' C11' . . . 112.0(2) yes
C1' C2' C3' . . . 107.4(2) yes
C1' C2' C6' . . . 90.3(2) yes
C3' C2' C6' . . . 103.1(2) yes
C2' C3' C4' . . . 103.6(2) yes
C2' C3' C10' . . . 100.5(2) yes
C4' C3' C10' . . . 104.6(2) yes
C3' C4' C5' . . . 94.9(2) yes
C4' C5' C6' . . . 103.8(2) yes
C4' C5' C9' . . . 104.9(2) yes
C6' C5' C9' . . . 100.40(10) yes
C2' C6' C5' . . . 102.7(2) yes
C2' C6' C7' . . . 89.90(10) yes
C5' C6' C7' . . . 107.8(2) yes
C1' C7' C6' . . . 90.0(2) yes
C1' C7' C8' . . . 112.5(2) yes
C6' C7' C8' . . . 105.10(10) yes
C3 C8' C7' . . . 113.0(2) yes
C3 C8' C9' . . . 117.50(10) yes
C7' C8' C9' . . . 99.50(10) yes
C5' C9' C8' . . . 104.9(2) yes
C5' C9' C10' . . . 102.0(2) yes
C8' C9' C10' . . . 111.00(10) yes
C3' C10' C9' . . . 102.6(2) yes
C3' C10' C11' . . . 102.7(2) yes
C9' C10' C11' . . . 112.5(2) yes
C1' C11' C10' . . . 100.70(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.571(2) yes
C1 C8 . . 1.528(3) yes
C1 C11 . . 1.514(3) yes
C2 C3 . . 1.579(2) yes
C2 C6 . . 1.566(3) yes
C3 C4 . . 1.532(2) yes
C3 C10 . . 1.544(2) yes
C3 C8' . . 1.532(3) yes
C4 C5 . . 1.516(4) yes
C5 C6 . . 1.525(2) yes
C5 C9 . . 1.559(3) yes
C6 C7 . . 1.516(3) yes
C7 C8 . . 1.517(3) yes
C8 C9 . . 1.568(2) yes
C9 C10 . . 1.568(3) yes
C10 C11 . . 1.518(2) yes
C1' C2' . . 1.549(2) yes
C1' C7' . . 1.563(4) yes
C1' C11' . . 1.514(3) yes
C2' C3' . . 1.529(3) yes
C2' C6' . . 1.557(4) yes
C3' C4' . . 1.513(3) yes
C3' C10' . . 1.541(3) yes
C4' C5' . . 1.527(4) yes
C5' C6' . . 1.528(3) yes
C5' C9' . . 1.536(2) yes
C6' C7' . . 1.551(2) yes
C7' C8' . . 1.527(3) yes
C8' C9' . . 1.527(3) yes
C9' C10' . . 1.583(4) yes
C10' C11' . . 1.522(3) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
