#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/52/2005246.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_2005246
loop_
_publ_author_name
'Fu, T. Y.'
'Scheffer, J. R.'
'Trotter, J.'
_publ_contact_author
;
Professor James Trotter
Department of Chemistry
University of British Columbia
Vancouver, B.C., Canada V6T 1Z1
;
_publ_section_title
(+)-(4bR,8bR,8cR,8dR)-Tetrahydrodibenzo[a,f]cyclopropa[cd]pentalene-8b,8c-bis(diphenylphosphine)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2095
_journal_page_last               2097
_journal_paper_doi               10.1107/S0108270196004477
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C40 H30 P2'
_chemical_formula_sum            'C40 H30 P2'
_chemical_formula_weight         572.62
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.381(4)
_cell_length_b                   18.414(3)
_cell_length_c                   9.591(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      39.3
_cell_measurement_theta_min      25.2
_cell_volume                     3069.6(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3535
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.59
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_count 500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.48
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.00000340(10)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   0.035
_refine_ls_goodness_of_fit_obs   1.90
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     500
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.0004
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00001|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          2878
_reflns_number_total             3535
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            fg1181.cif
_cod_data_source_block           bisp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00001|Fo|^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^(Fo) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3070.0(10)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C40 H30 P2 '
_cod_database_code               2005246
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'
loop_
_atom_site_label
_atom_site_occupancy
_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
P(1) 1 .81384(5) .40118(4) -.01480(8) .0427(2) Uani d
P(2) 1 .74782(4) .22411(4) .02457(8) .0412(2) Uani d
C(1) 1 1.0095(2) .3571(2) .3785(4) .0487(9) Uani d
C(2) 1 1.0792(2) .3204(2) .3697(4) .057(1) Uani d
C(3) 1 1.0902(2) .2679(2) .2675(4) .060(1) Uani d
C(4) 1 1.0321(2) .2497(2) .1742(4) .0490(9) Uani d
C(5) 1 .7787(2) .1959(2) .3848(3) .0474(9) Uani d
C(6) 1 .7772(2) .2006(2) .5285(4) .057(1) Uani d
C(7) 1 .7992(2) .2633(2) .5974(3) .057(1) Uani d
C(8) 1 .8255(2) .3227(2) .5233(3) .0481(8) Uani d
C(9) 1 .8696(2) .3678(2) .2777(3) .0381(7) Uani d
C(10) 1 .8945(2) .2801(2) .0941(3) .0381(7) Uani d
C(11) 1 .8417(2) .3429(1) .1310(3) .0364(7) Uani d
C(12) 1 .8125(2) .2646(1) .1548(3) .0361(7) Uani d
C(13) 1 .9525(2) .3405(1) .2849(3) .0383(7) Uani d
C(14) 1 .9627(2) .2858(1) .1853(3) .0377(7) Uani d
C(15) 1 .8046(2) .2555(2) .3084(3) .0378(7) Uani d
C(16) 1 .8288(2) .3179(2) .3784(3) .0378(7) Uani d
C(17) 1 .7160(2) .4316(1) .0219(3) .0430(7) Uani d
C(18) 1 .6905(2) .4591(2) .1486(3) .053(1) Uani d
C(19) 1 .6138(2) .4764(2) .1682(4) .060(1) Uani d
C(20) 1 .5612(2) .4668(2) .0613(4) .057(1) Uani d
C(21) 1 .5855(2) .4404(2) -.0652(4) .062(1) Uani d
C(22) 1 .6629(2) .4223(2) -.0844(4) .052(1) Uani d
C(23) 1 .8720(2) .4816(2) .0242(3) .0478(8) Uani d
C(24) 1 .9515(2) .4734(2) .0430(4) .060(1) Uani d
C(25) 1 .9984(3) .5337(2) .0543(4) .070(1) Uani d
C(26) 1 .9685(3) .6026(2) .0459(5) .076(1) Uani d
C(27) 1 .8904(3) .6116(2) .0273(4) .069(1) Uani d
C(28) 1 .8422(2) .5517(2) .0180(4) .0538(9) Uani d
C(29) 1 .7850(2) .1314(2) .0044(3) .0469(8) Uani d
C(30) 1 .7548(2) .0917(2) -0.1043(4) .065(1) Uani d
C(31) 1 .7798(3) .0210(2) -0.1315(5) .079(1) Uani d
C(32) 1 .8329(2) -.0095(2) -.0468(5) .070(1) Uani d
C(33) 1 .8637(2) .0286(2) .0634(4) .057(1) Uani d
C(34) 1 .8404(2) .0991(2) .0881(4) .0506(9) Uani d
C(35) 1 .6587(2) .2099(2) .1228(3) .0450(8) Uani d
C(36) 1 .6206(2) .2707(2) .1727(4) .059(1) Uani d
C(37) 1 .5499(2) .2651(3) .2372(5) .075(1) Uani d
C(38) 1 .5157(2) .1980(3) .2539(5) .081(2) Uani d
C(39) 1 .5523(3) .1371(3) .2042(5) .078(1) Uani d
C(40) 1 .6234(2) .1427(2) .1402(4) .061(1) Uani d
H(1) 1 1.000(2) .396(2) .449(4) .06(1) Uiso d
H(2) 1 1.121(2) .334(2) .443(4) .08(1) Uiso d
H(3) 1 1.144(2) .245(2) .255(4) .09(1) Uiso d
H(4) 1 1.036(2) .211(1) .110(3) .035(8) Uiso d
H(5) 1 .766(2) .149(2) .336(4) .07(1) Uiso d
H(6) 1 .760(2) .159(1) .572(3) .040(8) Uiso d
H(7) 1 .791(2) .269(2) .696(4) .08(1) Uiso d
H(8) 1 .844(2) .369(2) .570(3) .041(8) Uiso d
H(9) 1 .861(2) .419(1) .299(3) .039(8) Uiso d
H(10) 1 .903(2) .267(1) -.012(3) .049(8) Uiso d
H(11) 1 .726(2) .464(2) .228(3) .052(9) Uiso d
H(12) 1 .592(2) .497(2) .266(5) .10(1) Uiso d
H(13) 1 .502(2) .480(2) .078(3) .06(1) Uiso d
H(14) 1 .549(2) .432(2) -0.148(4) .06(1) Uiso d
H(15) 1 .686(2) .400(2) -0.170(4) .06(1) Uiso d
H(16) 1 .975(2) .423(2) .055(4) .07(1) Uiso d
H(17) 1 1.053(2) .531(2) .065(4) .08(1) Uiso d
H(18) 1 1.002(2) .646(2) .051(4) .09(1) Uiso d
H(19) 1 .867(2) .666(2) .022(5) .10(1) Uiso d
H(20) 1 .783(2) .561(2) .010(4) .08(1) Uiso d
H(21) 1 .718(2) .112(2) -0.162(4) .08(1) Uiso d
H(22) 1 .752(3) -.007(2) -0.207(5) .10(1) Uiso d
H(23) 1 .850(2) -.057(2) -.061(4) .07(1) Uiso d
H(24) 1 .904(2) .010(2) .125(4) .06(1) Uiso d
H(25) 1 .863(2) .124(2) .158(4) .07(1) Uiso d
H(26) 1 .643(2) .321(2) .152(4) .08(1) Uiso d
H(27) 1 .528(2) .312(2) .280(4) .09(1) Uiso d
H(28) 1 .466(2) .197(2) .312(4) .10(1) Uiso d
H(29) 1 .532(3) .096(3) .218(6) .13(2) Uiso d
H(30) 1 .650(2) .102(2) .111(4) .07(1) Uiso d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P 0.295 0.434
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 2 1
2 4 -1
2 4 1
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
C(11) P(1) C(17) 106.20(10) yes
C(11) P(1) C(23) 99.90(10) yes
C(17) P(1) C(23) 103.20(10) yes
C(12) P(2) C(29) 103.50(10) yes
C(12) P(2) C(35) 103.00(10) yes
C(29) P(2) C(35) 102.70(10) yes
C(2) C(1) C(13) 118.9(3) no
C(2) C(1) H(1) 122.0(10) no
C(13) C(1) H(1) 119.0(10) no
C(1) C(2) C(3) 120.1(3) no
C(1) C(2) H(2) 117.0(10) no
C(3) C(2) H(2) 122.0(10) no
C(2) C(3) C(4) 121.4(3) no
C(2) C(3) H(3) 118(2) no
C(4) C(3) H(3) 119(2) no
C(3) C(4) C(14) 118.0(3) no
C(3) C(4) H(4) 122.0(10) no
C(14) C(4) H(4) 118.0(10) no
C(6) C(5) C(15) 118.8(3) no
C(6) C(5) H(5) 120.0(10) no
C(15) C(5) H(5) 120.0(10) no
C(5) C(6) C(7) 121.5(3) no
C(5) C(6) H(6) 114.0(10) no
C(7) C(6) H(6) 124.0(10) no
C(6) C(7) C(8) 120.4(3) no
C(6) C(7) H(7) 121(2) no
C(8) C(7) H(7) 118(2) no
C(7) C(8) C(16) 118.3(3) no
C(7) C(8) H(8) 122.0(10) no
C(16) C(8) H(8) 118.0(10) no
C(11) C(9) C(13) 103.7(2) yes
C(11) C(9) C(16) 104.6(2) yes
C(11) C(9) H(9) 115.0(10) no
C(13) C(9) C(16) 102.3(2) yes
C(13) C(9) H(9) 117.0(10) no
C(16) C(9) H(9) 112.0(10) no
C(11) C(10) C(12) 60.2(2) yes
C(11) C(10) C(14) 107.0(2) yes
C(11) C(10) H(10) 119.0(10) no
C(12) C(10) C(14) 121.6(2) yes
C(12) C(10) H(10) 116.0(10) no
C(14) C(10) H(10) 118.0(10) no
P(1) C(11) C(9) 126.9(2) yes
P(1) C(11) C(10) 115.4(2) yes
P(1) C(11) C(12) 125.0(2) yes
C(9) C(11) C(10) 104.3(2) yes
C(9) C(11) C(12) 104.1(2) yes
C(10) C(11) C(12) 61.4(2) yes
P(2) C(12) C(10) 112.2(2) yes
P(2) C(12) C(11) 118.6(2) yes
P(2) C(12) C(15) 124.7(2) yes
C(10) C(12) C(11) 58.4(2) yes
C(10) C(12) C(15) 118.2(2) yes
C(11) C(12) C(15) 106.3(2) yes
C(1) C(13) C(9) 129.6(3) yes
C(1) C(13) C(14) 121.0(3) yes
C(9) C(13) C(14) 109.0(2) yes
C(4) C(14) C(10) 128.4(3) yes
C(4) C(14) C(13) 120.6(3) yes
C(10) C(14) C(13) 110.7(2) yes
C(5) C(15) C(12) 129.6(3) yes
C(5) C(15) C(16) 119.5(3) yes
C(12) C(15) C(16) 110.9(2) yes
C(8) C(16) C(9) 128.1(3) yes
C(8) C(16) C(15) 121.3(3) yes
C(9) C(16) C(15) 109.6(2) yes
P(1) C(17) C(18) 125.3(2) no
P(1) C(17) C(22) 116.1(2) no
C(18) C(17) C(22) 118.5(3) no
C(17) C(18) C(19) 120.6(3) no
C(17) C(18) H(11) 121.0(10) no
C(19) C(18) H(11) 118.0(10) no
C(18) C(19) C(20) 120.4(3) no
C(18) C(19) H(12) 122(2) no
C(20) C(19) H(12) 117(2) no
C(19) C(20) C(21) 119.7(3) no
C(19) C(20) H(13) 119.0(10) no
C(21) C(20) H(13) 120.0(10) no
C(20) C(21) C(22) 119.9(3) no
C(20) C(21) H(14) 122.0(10) no
C(22) C(21) H(14) 117.0(10) no
C(17) C(22) C(21) 120.9(3) no
C(17) C(22) H(15) 113.0(10) no
C(21) C(22) H(15) 125.0(10) no
P(1) C(23) C(24) 118.9(3) no
P(1) C(23) C(28) 122.3(3) no
C(24) C(23) C(28) 118.2(3) no
C(23) C(24) C(25) 120.4(4) no
C(23) C(24) H(16) 120.0(10) no
C(25) C(24) H(16) 118.0(10) no
C(24) C(25) C(26) 120.9(4) no
C(24) C(25) H(17) 123(2) no
C(26) C(25) H(17) 115(2) no
C(25) C(26) C(27) 119.4(4) no
C(25) C(26) H(18) 120(2) no
C(27) C(26) H(18) 119(2) no
C(26) C(27) C(28) 120.5(4) no
C(26) C(27) H(19) 119(2) no
C(28) C(27) H(19) 120(2) no
C(23) C(28) C(27) 120.6(4) no
C(23) C(28) H(20) 121.0(10) no
C(27) C(28) H(20) 117.0(10) no
P(2) C(29) C(30) 116.1(3) no
P(2) C(29) C(34) 125.6(3) no
C(30) C(29) C(34) 118.3(3) no
C(29) C(30) C(31) 121.2(4) no
C(29) C(30) H(21) 119(2) no
C(31) C(30) H(21) 118(2) no
C(30) C(31) C(32) 119.3(4) no
C(30) C(31) H(22) 117(2) no
C(32) C(31) H(22) 122(2) no
C(31) C(32) C(33) 120.9(4) no
C(31) C(32) H(23) 121(2) no
C(33) C(32) H(23) 117(2) no
C(32) C(33) C(34) 119.8(4) no
C(32) C(33) H(24) 123.0(10) no
C(34) C(33) H(24) 116.0(10) no
C(29) C(34) C(33) 120.5(3) no
C(29) C(34) H(25) 121(2) no
C(33) C(34) H(25) 118(2) no
P(2) C(35) C(36) 117.8(2) no
P(2) C(35) C(40) 124.1(3) no
C(36) C(35) C(40) 117.8(3) no
C(35) C(36) C(37) 121.3(4) no
C(35) C(36) H(26) 118(2) no
C(37) C(36) H(26) 119(2) no
C(36) C(37) C(38) 120.2(4) no
C(36) C(37) H(27) 116(2) no
C(38) C(37) H(27) 123(2) no
C(37) C(38) C(39) 119.4(4) no
C(37) C(38) H(28) 116(2) no
C(39) C(38) H(28) 123(2) no
C(38) C(39) C(40) 120.4(4) no
C(38) C(39) H(29) 118(3) no
C(40) C(39) H(29) 120(3) no
C(35) C(40) C(39) 120.9(4) no
C(35) C(40) H(30) 117(2) no
C(39) C(40) H(30) 121(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P(1) C(11) 1.828(3) yes
P(1) C(17) 1.825(3) yes
P(1) C(23) 1.832(3) yes
P(2) C(12) 1.839(3) yes
P(2) C(29) 1.835(3) yes
P(2) C(35) 1.832(3) yes
C(1) C(2) 1.388(4) no
C(1) C(13) 1.372(4) no
C(1) H(1) 0.99(3) no
C(2) C(3) 1.391(5) no
C(2) H(2) 1.04(4) no
C(3) C(4) 1.391(5) no
C(3) H(3) 1.03(4) no
C(4) C(14) 1.380(4) no
C(4) H(4) 0.94(3) no
C(5) C(6) 1.381(5) no
C(5) C(15) 1.394(4) no
C(5) H(5) 1.00(3) no
C(6) C(7) 1.385(5) no
C(6) H(6) 0.92(3) no
C(7) C(8) 1.384(5) no
C(7) H(7) 0.96(4) no
C(8) C(16) 1.395(4) no
C(8) H(8) 1.01(3) no
C(9) C(11) 1.557(4) yes
C(9) C(13) 1.528(4) yes
C(9) C(16) 1.510(4) yes
C(9) H(9) 0.97(3) no
C(10) C(11) 1.518(4) yes
C(10) C(12) 1.565(4) yes
C(10) C(14) 1.477(4) yes
C(10) H(10) 1.06(3) no
C(11) C(12) 1.546(4) yes
C(12) C(15) 1.489(4) yes
C(13) C(14) 1.400(4) yes
C(15) C(16) 1.395(4) yes
C(17) C(18) 1.390(4) no
C(17) C(22) 1.385(4) no
C(18) C(19) 1.384(5) no
C(18) H(11) 0.98(3) no
C(19) C(20) 1.385(5) no
C(19) H(12) 1.08(4) no
C(20) C(21) 1.373(5) no
C(20) H(13) 1.08(3) no
C(21) C(22) 1.399(5) no
C(21) H(14) 1.03(3) no
C(22) H(15) 1.00(3) no
C(23) C(24) 1.401(5) no
C(23) C(28) 1.393(4) no
C(24) C(25) 1.382(5) no
C(24) H(16) 1.02(3) no
C(25) C(26) 1.375(6) no
C(25) H(17) 0.95(4) no
C(26) C(27) 1.379(6) no
C(26) H(18) 0.99(4) no
C(27) C(28) 1.388(5) no
C(27) H(19) 1.08(4) no
C(28) H(20) 1.05(3) no
C(29) C(30) 1.378(4) no
C(29) C(34) 1.388(4) no
C(30) C(31) 1.396(5) no
C(30) H(21) 0.92(4) no
C(31) C(32) 1.352(6) no
C(31) H(22) 1.01(4) no
C(32) C(33) 1.378(5) no
C(32) H(23) 0.93(3) no
C(33) C(34) 1.380(4) no
C(33) H(24) 0.99(3) no
C(34) H(25) 0.90(3) no
C(35) C(36) 1.385(5) no
C(35) C(40) 1.391(4) no
C(36) C(37) 1.381(5) no
C(36) H(26) 1.02(4) no
C(37) C(38) 1.380(6) no
C(37) H(27) 1.03(4) no
C(38) C(39) 1.374(7) no
C(38) H(28) 1.02(4) no
C(39) C(40) 1.385(6) no
C(39) H(29) 0.85(5) no
C(40) H(30) 0.93(3) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C(2) C(6) 3.598(5) 3_556 no
C(3) H(19) 2.86(4) 4_745 no
C(3) C(27) 3.503(5) 4_745 no
C(6) H(2) 2.80(4) 3_456 no
C(7) H(3) 3.05(4) 3_456 no
C(8) H(20) 2.85(3) 2_665 no
C(8) H(28) 2.93(4) 3_556 no
C(18) C(28) 3.593(5) 2_665 no
C(19) C(28) 3.480(5) 2_665 no
C(19) C(23) 3.510(5) 2_665 no
C(20) H(1) 2.95(3) 2_664 no
C(21) H(4) 2.95(3) 3_455 no
C(21) H(9) 3.05(3) 2_664 no
C(23) H(12) 2.58(4) 2_664 no
C(24) H(12) 2.82(4) 2_664 no
C(24) C(39) 3.582(6) 3 no
C(25) H(14) 3.04(4) 2_665 no
C(26) H(27) 2.99(4) 2_664 no
C(26) H(14) 3.02(3) 2_665 no
C(28) H(12) 2.82(4) 2_664 no
C(28) H(11) 3.03(3) 2_664 no
C(32) H(13) 2.99(3) 3 no
C(33) H(13) 2.76(3) 3 no
C(33) H(22) 3.01(5) 2_655 no
C(34) H(22) 3.05(5) 2_655 no
C(39) H(16) 3.03(3) 3_455 no
H(1) H(13) 2.60(5) 2_665 no
H(2) H(23) 2.37(5) 4_755 no
H(2) H(6) 2.42(5) 3_556 no
H(3) H(19) 2.60(6) 4_745 no
H(3) H(7) 2.61(5) 3_556 no
H(4) H(14) 2.66(4) 3 no
H(5) H(22) 2.67(5) 2_655 no
H(8) H(20) 2.61(4) 2_665 no
H(8) H(28) 2.70(5) 3_556 no
H(13) H(24) 2.58(5) 3_455 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
P(1) C(11) C(9) C(13) -115.6(2) no
P(1) C(11) C(9) C(16) 137.5(2) no
P(1) C(11) C(10) C(12) -117.7(2) no
P(1) C(11) C(10) C(14) 125.2(2) no
P(1) C(11) C(12) P(2) 2.6(3) no
P(1) C(11) C(12) C(10) 102.4(3) no
P(1) C(11) C(12) C(15) -144.1(2) no
P(1) C(17) C(18) C(19) -175.9(3) no
P(1) C(17) C(22) C(21) 176.9(3) no
P(1) C(23) C(24) C(25) 171.5(3) no
P(1) C(23) C(28) C(27) -170.2(3) no
P(2) C(12) C(10) C(11) 110.8(2) no
P(2) C(12) C(10) C(14) -156.6(2) no
P(2) C(12) C(11) C(9) 161.4(2) no
P(2) C(12) C(11) C(10) -99.8(2) no
P(2) C(12) C(15) C(5) 34.3(4) no
P(2) C(12) C(15) C(16) -146.8(2) no
P(2) C(29) C(30) C(31) 178.7(3) no
P(2) C(29) C(34) C(33) 179.7(3) no
P(2) C(35) C(36) C(37) 174.3(3) no
P(2) C(35) C(40) C(39) -173.6(3) no
C(1) C(2) C(3) C(4) -1.3(5) no
C(1) C(13) C(9) C(11) 167.4(3) no
C(1) C(13) C(9) C(16) -84.0(4) no
C(1) C(13) C(14) C(4) -3.3(4) no
C(1) C(13) C(14) C(10) -178.0(3) no
C(2) C(1) C(13) C(9) 174.9(3) no
C(2) C(1) C(13) C(14) 2.3(5) no
C(2) C(3) C(4) C(14) 0.3(5) no
C(3) C(2) C(1) C(13) -0.1(5) no
C(3) C(4) C(14) C(10) 175.6(3) no
C(3) C(4) C(14) C(13) 2.0(4) no
C(4) C(14) C(10) C(11) -167.0(3) no
C(4) C(14) C(10) C(12) 127.9(3) no
C(4) C(14) C(13) C(9) -177.3(3) no
C(5) C(6) C(7) C(8) -1.9(5) no
C(5) C(15) C(12) C(10) -119.2(3) no
C(5) C(15) C(12) C(11) 178.3(3) no
C(5) C(15) C(16) C(8) -2.0(4) no
C(5) C(15) C(16) C(9) 167.9(3) no
C(6) C(5) C(15) C(12) 179.4(3) no
C(6) C(5) C(15) C(16) 0.5(5) no
C(6) C(7) C(8) C(16) 0.4(5) no
C(7) C(6) C(5) C(15) 1.4(5) no
C(7) C(8) C(16) C(9) -166.4(3) no
C(7) C(8) C(16) C(15) 1.5(5) no
C(8) C(16) C(9) C(11) -170.8(3) no
C(8) C(16) C(9) C(13) 81.3(4) no
C(8) C(16) C(15) C(12) 178.9(3) no
C(9) C(11) P(1) C(17) -79.3(3) no
C(9) C(11) P(1) C(23) 27.6(3) no
C(9) C(11) C(10) C(12) 98.5(2) no
C(9) C(11) C(10) C(14) -18.6(3) no
C(9) C(11) C(12) C(10) -98.8(2) no
C(9) C(11) C(12) C(15) 14.7(3) no
C(9) C(13) C(14) C(10) 8.1(3) no
C(9) C(16) C(15) C(12) -11.1(3) no
C(10) C(11) P(1) C(17) 146.3(2) no
C(10) C(11) P(1) C(23) -106.7(2) no
C(10) C(11) C(9) C(13) 22.6(3) no
C(10) C(11) C(9) C(16) -84.3(2) no
C(10) C(11) C(12) C(15) 113.5(2) no
C(10) C(12) P(2) C(29) 72.0(2) no
C(10) C(12) P(2) C(35) 178.7(2) no
C(10) C(12) C(15) C(16) 59.7(3) no
C(11) P(1) C(17) C(18) 47.2(3) no
C(11) P(1) C(17) C(22) -129.1(2) no
C(11) P(1) C(23) C(24) 54.0(3) no
C(11) P(1) C(23) C(28) -134.5(3) no
C(11) C(9) C(13) C(14) -19.3(3) no
C(11) C(9) C(16) C(15) 20.1(3) no
C(11) C(10) C(12) C(15) -92.5(3) no
C(11) C(10) C(14) C(13) 7.1(3) no
C(11) C(12) P(2) C(29) 137.1(2) no
C(11) C(12) P(2) C(35) -116.3(2) no
C(11) C(12) C(10) C(14) 92.5(3) no
C(11) C(12) C(15) C(16) -2.7(3) no
C(12) P(2) C(29) C(30) -169.9(3) no
C(12) P(2) C(29) C(34) 9.7(3) no
C(12) P(2) C(35) C(36) 64.2(3) no
C(12) P(2) C(35) C(40) -121.6(3) no
C(12) C(10) C(14) C(13) -57.9(3) no
C(12) C(11) P(1) C(17) 74.6(2) no
C(12) C(11) P(1) C(23) -178.4(2) no
C(12) C(11) C(9) C(13) 86.2(2) no
C(12) C(11) C(9) C(16) -20.7(3) no
C(12) C(11) C(10) C(14) -117.1(2) no
C(13) C(9) C(16) C(15) -87.8(3) no
C(14) C(10) C(12) C(15) 0.0(4) no
C(14) C(13) C(9) C(16) 89.3(3) no
C(15) C(12) P(2) C(29) -82.8(3) no
C(15) C(12) P(2) C(35) 23.8(3) no
C(17) P(1) C(23) C(24) 163.5(3) no
C(17) P(1) C(23) C(28) -25.1(3) no
C(17) C(18) C(19) C(20) -0.3(6) no
C(17) C(22) C(21) C(20) -1.1(5) no
C(18) C(17) P(1) C(23) -57.4(3) no
C(18) C(17) C(22) C(21) 0.3(5) no
C(18) C(19) C(20) C(21) -0.4(6) no
C(19) C(18) C(17) C(22) 0.4(5) no
C(19) C(20) C(21) C(22) 1.1(6) no
C(22) C(17) P(1) C(23) 126.3(2) no
C(23) C(24) C(25) C(26) -0.7(6) no
C(23) C(28) C(27) C(26) -1.4(6) no
C(24) C(23) C(28) C(27) 1.3(5) no
C(24) C(25) C(26) C(27) 0.6(7) no
C(25) C(24) C(23) C(28) -0.3(6) no
C(25) C(26) C(27) C(28) 0.4(7) no
C(29) P(2) C(35) C(36) 171.5(3) no
C(29) P(2) C(35) C(40) -14.3(3) no
C(29) C(30) C(31) C(32) 2.1(7) no
C(29) C(34) C(33) C(32) 1.2(5) no
C(30) C(29) P(2) C(35) 83.1(3) no
C(30) C(29) C(34) C(33) -0.7(5) no
C(30) C(31) C(32) C(33) -1.5(7) no
C(31) C(30) C(29) C(34) -0.9(6) no
C(31) C(32) C(33) C(34) -0.1(6) no
C(34) C(29) P(2) C(35) -97.3(3) no
C(35) C(36) C(37) C(38) 0.3(6) no
C(35) C(40) C(39) C(38) -1.0(7) no
C(36) C(35) C(40) C(39) 0.5(5) no
C(36) C(37) C(38) C(39) -0.8(7) no
C(37) C(36) C(35) C(40) -0.2(5) no
C(37) C(38) C(39) C(40) 1.1(7) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21186799
