#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/46/2004675.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_2004675
loop_
_publ_author_name
'Mathew, T.'
'Kumar, S. A.'
'Das, S.'
'Rath, N. P.'
'George, M. V.'
_publ_section_title
;
 A Photoproduct Derived from 9-Benzyl-Substituted Dibenzobarrelene
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              942
_journal_page_last               944
_journal_paper_doi               10.1107/S0108270195013667
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C37 H26 O2'
_chemical_formula_weight         502.6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                78.56(3)
_cell_angle_beta                 85.43(3)
_cell_angle_gamma                88.77(3)
_cell_formula_units_Z            4
_cell_length_a                   9.498(2)
_cell_length_b                   14.443(3)
_cell_length_c                   20.318(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     2723.1(10)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8843
_diffrn_reflns_theta_max         56.5
_diffrn_standards_decay_%        <6
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_number_parameters     703
_refine_ls_number_reflns         5594
_refine_ls_R_factor_obs          0.0571
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0040F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0796
_reflns_number_observed          5594
_reflns_number_total             7270
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            as1145.cif
_cod_data_source_block           as1145a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0040F^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) +
0.0040F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2723.0(10)
_cod_database_code               2004675
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
O(1) .1151(2) .7178(2) .3598(1) .060(1)
O(2) -.2444(2) .9303(2) .2363(1) .063(1)
C(1) -.2013(3) .9373(2) .3992(2) .049(1)
C(2) -.2968(4) .9384(2) .4542(2) .057(1)
C(3) -.3784(4) .8604(3) .4813(2) .059(1)
C(4) -.3675(3) .7794(2) .4542(2) .046(1)
C(4A) -.2730(3) .7788(2) .3984(1) .036(1)
C(4B) -.2455(3) .7009(2) .3588(1) .034(1)
C(4C) -.3527(3) .6936(2) .3090(1) .036(1)
C(5) -.4973(3) .6794(2) .3223(2) .046(1)
C(6) -.5803(3) .6804(2) .2692(2) .057(1)
C(7) -.5208(3) .6958(3) .2041(2) .061(1)
C(8) -.3764(3) .7073(2) .1902(2) .052(1)
C(8A) -.2912(3) .7045(2) .2437(1) .036(1)
C(9) -.1365(3) .7154(2) .2424(1) .035(1)
C(9A) -.1079(3) .7329(2) .3121(1) .032(1)
C(10) -.0911(3) .8410(2) .3131(1) .035(1)
C(10A) -.1908(3) .8570(2) .3717(1) .038(1)
C(11) -.0334(3) .7120(2) .1944(1) .039(1)
C(12) -.0417(3) .6903(2) .1272(2) .044(1)
C(13) .0338(4) .7456(3) .0725(2) .066(1)
C(14) .0316(6) .7246(3) .0089(2) .087(2)
C(15) -.0423(5) .6492(3) -.0009(2) .082(2)
C(16) -.1156(4) .5930(3) .0528(2) .070(2)
C(17) -.1146(3) .6133(2) .1171(2) .054(1)
C(18) .0195(3) .6769(2) .3418(1) .036(1)
C(19) .0254(3) .5713(2) .3525(1) .037(1)
C(20) -.0645(3) .5167(2) .3253(2) .043(1)
C(21) -.0502(3) .4196(2) .3371(2) .054(1)
C(22) .0503(3) .3760(2) .3776(2) .061(1)
C(23) .1398(4) .4290(3) .4048(2) .068(2)
C(24) .1286(4) .5255(2) .3917(2) .057(1)
C(25) -.1234(3) .9061(2) .2470(2) .041(1)
C(26) -.0053(3) .9420(2) .1955(2) .044(1)
C(27) .1345(4) .9345(3) .2091(2) .079(2)
C(28) .2390(5) .9726(4) .1606(2) .104(2)
C(29) .2050(6) 1.0182(3) .0993(2) .092(2)
C(30) .0674(6) 1.0248(3) .0839(2) .084(2)
C(31) -.0385(5) .9878(3) .1321(2) .067(1)
O(1') -.7344(2) .2284(2) .3441(1) .066(1)
O(2') -.3330(2) .4389(2) .2401(1) .064(1)
C(1') -.4211(3) .4232(2) .4063(2) .049(1)
C(2') -.3435(4) .4130(2) .4624(2) .057(1)
C(3') -.2706(4) .3301(2) .4843(2) .053(1)
C(4') -.2730(3) .2563(2) .4499(1) .043(1)
C(4A') -.3499(3) .2666(2) .3938(1) .034(1)
C(4B') -.3646(3) .1970(2) .3482(1) .032(1)
C(4C') -.2426(3) .1956(2) .2963(1) .032(1)
C(5') -.1006(3) .1829(2) .3070(2) .042(1)
C(6') -.0029(3) .1877(3) .2518(2) .055(1)
C(7') -.0470(3) .2083(3) .1876(2) .060(1)
C(8') -.1874(3) .2206(2) .1761(2) .052(1)
C(8A') -.2870(3) .2119(2) .2314(1) .035(1)
C(9') -.4425(3) .2235(2) .2334(1) .033(1)
C(9A') -.4902(3) .2369(2) .3049(1) .031(1)
C(10') -.5057(3) .3433(2) .3124(1) .035(1)
C(10B) -.4240(3) .3491(2) .3725(1) .036(1)
C(11') -.5329(3) .2211(2) .1871(1) .039(1)
C(12') -.5059(3) .1996(2) .1191(1) .042(1)
C(13') -.5710(5) .2521(3) .0656(2) .069(2)
C(14') -.5511(6) .2309(3) .0020(2) .094(2)
C(15') -.4671(6) .1558(3) -.0082(2) .088(2)
C(16') -.4043(4) .1015(3) .0446(2) .077(2)
C(17') -.4236(3) .1227(3) .1081(2) .055(1)
C(18') -.6291(3) .1842(2) .3309(1) .037(1)
C(19') -.6382(3) .0795(2) .3406(1) .035(1)
C(20') -.5371(3) .0223(2) .3149(1) .039(1)
C(21') -.5555(3) -.0741(2) .3256(2) .046(1)
C(22') -.6730(3) -.1153(2) .3639(2) .050(1)
C(23') -.7738(3) -.0601(2) .3900(2) .048(1)
C(24') -.7569(3) .0372(2) .3784(1) .042(1)
C(25') -.4548(3) .4129(2) .2488(2) .041(1)
C(26') -.5568(3) .4479(2) .1971(2) .045(1)
C(27') -.5045(4) .4909(2) .1333(2) .064(1)
C(28') -.5974(6) .5269(3) .0840(2) .079(2)
C(29') -.7403(6) .5199(3) .0996(2) .089(2)
C(30') -.7909(5) .4779(4) .1613(2) .097(2)
C(31') -.7020(4) .4415(3) .2107(2) .070(2)
H(1A) -.1435 .9913 .3805 .080
H(2A) -.3063 .9939 .4735 .080
H(3A) -.4439 .8622 .5195 .080
H(4A) -.4239 .7249 .4736 .080
H(4BA) -.2317 .6411 .3881 .080
H(5A) -.5391 .6691 .3678 .080
H(6A) -.6802 .6703 .2779 .080
H(7A) -.5802 .6986 .1677 .080
H(8A) -.3354 .7170 .1446 .080
H(10A) .0039 .8520 .3225 .080
H(11A) .0594 .7256 .2054 .080
H(13A) .0876 .7982 .0788 .080
H(14A) .0827 .7638 -.0288 .080
H(15A) -.0431 .6354 -.0452 .080
H(16A) -.1675 .5398 .0461 .080
H(17A) -.1650 .5734 .1545 .080
H(20A) -.1371 .5467 .2981 .080
H(21A) -.1107 .3826 .3169 .080
H(22A) .0580 .3083 .3869 .080
H(23A) .2103 .3984 .4331 .080
H(24A) .1933 .5621 .4099 .080
H(27A) .1597 .9025 .2527 .080
H(28A) .3363 .9667 .1705 .080
H(29A) .2780 1.0461 .0663 .080
H(30A) .0441 1.0551 .0396 .080
H(31A) -.1354 .9940 .1215 .080
H(1'A) -.4719 .4807 .3913 .080
H(2'A) -.3403 .4640 .4862 .080
H(3'A) -.2181 .3236 .5234 .080
H(4'A) -.2220 .1989 .4648 .080
H(4BB) -.3848 .1348 .3738 .080
H(5'A) -.0703 .1711 .3519 .080
H(6'A) .0955 .1767 .2585 .080
H(7'A) .0221 .2143 .1498 .080
H(8'A) -.2165 .2347 .1310 .080
H(10B) -.6034 .3561 .3233 .080
H(11B) -.6293 .2355 .1996 .080
H(13B) -.6311 .3042 .0726 .080
H(14B) -.5958 .2688 -.0350 .080
H(15B) -.4526 .1413 -.0523 .080
H(16B) -.3465 .0485 .0375 .080
H(17B) -.3797 .0840 .1450 .080
H(20B) -.4538 .0502 .2895 .080
H(21B) -.4866 -.1126 .3064 .080
H(22B) -.6841 -.1826 .3722 .080
H(23B) -.8557 -.0888 .4163 .080
H(24B) -.8278 .0756 .3965 .080
H(27B) -.4043 .4963 .1226 .080
H(28B) -.5610 .5562 .0395 .080
H(29B) -.8041 .5452 .0661 .080
H(30B) -.8913 .4731 .1715 .080
H(31B) -.7408 .4115 .2546 .080
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(10A) C(10) C(9A) 104.2(2) yes
C(9A) C(10) C(25) 113.4(2) yes
C(10) C(10A) C(4A) 112.1(3) yes
C(4) C(4A) C(4B) 128.4(3) yes
C(4A) C(4B) C(9A) 104.4(2) yes
C(4C) C(8A) C(9) 110.7(3) yes
C(8A) C(9) C(9A) 105.9(2) yes
C(9A) C(9) C(11) 122.4(3) yes
C(10) C(9A) C(9) 112.7(2) yes
C(10) C(9A) C(18) 109.9(2) yes
C(9) C(9A) C(18) 113.4(2) yes
O(2) C(25) C(26) 119.6(3) yes
C(25) C(26) C(27) 122.9(3) yes
O(1) C(18) C(9A) 120.0(3) yes
C(9A) C(18) C(19) 121.4(2) yes
C(10A) C(10) C(25) 112.3(2) yes
C(10) C(10A) C(1) 126.7(2) yes
C(10A) C(4A) C(4B) 111.4(2) yes
C(4A) C(4B) C(4C) 115.3(2) yes
C(4C) C(4B) C(9A) 103.0(2) yes
C(4B) C(4C) C(8A) 111.9(2) yes
C(8) C(8A) C(9) 129.4(3) yes
C(8A) C(9) C(11) 131.7(3) yes
C(10) C(9A) C(4B) 105.3(2) yes
C(4B) C(9A) C(9) 105.7(2) yes
C(4B) C(9A) C(18) 109.4(2) yes
O(2) C(25) C(10) 120.5(3) yes
C(10) C(25) C(26) 119.9(3) yes
O(1) C(18) C(19) 118.5(2) yes
C(9) C(11) C(12) 129.2(3) yes
C(2) C(1) C(10A) 118.7(3) no
C(2) C(3) C(4) 121.0(3) no
C(4B) C(4C) C(5) 127.5(3) no
C(5) C(4C) C(8A) 120.6(3) no
C(5) C(6) C(7) 120.5(3) no
C(7) C(8) C(8A) 118.8(3) no
C(1) C(10A) C(4A) 121.2(3) no
C(11) C(12) C(13) 118.9(3) no
C(13) C(12) C(17) 118.8(3) no
C(13) C(14) C(15) 120.8(4) no
C(15) C(16) C(17) 120.0(4) no
C(18) C(19) C(24) 117.4(3) no
C(19) C(20) C(21) 120.5(3) no
C(21) C(22) C(23) 120.0(3) no
C(19) C(24) C(23) 121.1(3) no
C(27) C(26) C(31) 118.5(3) no
C(27) C(28) C(29) 120.4(5) no
C(29) C(30) C(31) 120.0(4) no
C(2') C(1') C(10B) 118.9(3) no
C(2') C(3') C(4') 120.2(3) no
C(4') C(4A') C(4B') 128.2(2) no
C(4B') C(4A') C(10B) 111.4(2) no
C(4A') C(4B') C(9A') 104.5(2) no
C(4B') C(4C') C(5') 127.6(3) no
C(5') C(4C') C(8A') 120.7(3) no
C(5') C(6') C(7') 120.1(3) no
C(7') C(8') C(8A') 118.7(3) no
C(4C') C(8A') C(9') 110.2(2) no
C(8A') C(9') C(9A') 106.1(2) no
C(9A') C(9') C(11') 122.6(2) no
C(4B') C(9A') C(10') 104.8(2) no
C(4B') C(9A') C(18') 112.1(2) no
C(10') C(9A') C(18') 109.7(2) no
C(9A') C(10') C(25') 113.2(2) no
C(1') C(10B) C(4A') 120.7(3) no
C(4A') C(10B) C(10') 111.6(3) no
C(11') C(12') C(13') 120.0(3) no
C(13') C(12') C(17') 118.4(3) no
C(13') C(14') C(15') 119.9(4) no
C(15') C(16') C(17') 120.3(4) no
O(1') C(18') C(9A') 119.8(2) no
C(1) C(2) C(3) 120.5(3) no
C(3) C(4) C(4A) 118.5(3) no
C(4) C(4A) C(10A) 120.2(3) no
C(4C) C(5) C(6) 119.1(3) no
C(6) C(7) C(8) 121.1(3) no
C(4C) C(8A) C(8) 119.8(3) no
C(11) C(12) C(17) 122.2(3) no
C(12) C(13) C(14) 120.0(4) no
C(14) C(15) C(16) 119.8(4) no
C(12) C(17) C(16) 120.5(3) no
C(18) C(19) C(20) 124.4(2) no
C(20) C(19) C(24) 118.2(3) no
C(20) C(21) C(22) 120.1(3) no
C(22) C(23) C(24) 120.0(3) no
C(25) C(26) C(31) 118.5(3) no
C(26) C(27) C(28) 120.5(4) no
C(28) C(29) C(30) 120.3(4) no
C(26) C(31) C(30) 120.2(4) no
C(1') C(2') C(3') 120.6(3) no
(3') C(4') C(4A') 119.2(3) no
C(4') C(4A') C(10B) 120.4(3) no
C(4A') C(4B') C(4C') 114.7(2) no
C(4C') C(4B') C(9A') 103.4(2) no
C(4B') C(4C') C(8A') 111.7(2) no
C(4C') C(5') C(6') 118.9(3) no
C(6') C(7') C(8') 121.6(3) no
C(4C') C(8A') C(8') 119.9(3) no
C(8') C(8A') C(9') 129.8(3) no
C(8A') C(9') C(11') 131.3(3) no
C(4B') C(9A') C(9') 104.7(2) no
C(9') C(9A') C(10') 114.3(2) no
C(9') C(9A') C(18') 111.0(2) no
C(9A') C(10') C(10B) 104.4(2) no
C(10B) C(10') C(25') 113.3(2) no
C(1') C(10B) C(10') 127.7(3) no
C(9') C(11') C(12') 129.1(3) no
C(11') C(12') C(17') 121.5(3) no
C(12') C(13') C(14') 120.9(4) no
C(14') C(15') C(16') 120.0(4) no
C(12') C(17') C(16') 120.5(3) no
O(1') C(18') C(19') 118.6(2) no
C(9A') C(18') C(19') 121.5(2) no
C(18') C(19') C(24') 116.7(2) no
C(19') C(20') C(21') 120.6(3) no
C(21') C(22') C(23') 120.2(3) no
C(19') C(24') C(23') 120.6(3) no
O(2') C(25') C(26') 120.5(2) no
C(25') C(26') C(27') 118.6(3) no
C(27') C(26') C(31') 118.4(3) no
C(27') C(28') C(29') 119.8(4) no
C(29') C(30') C(31') 121.3(4) no
C(18') C(19') C(20') 124.6(2) no
C(20') C(19') C(24') 118.6(3) no
C(20') C(21') C(22') 120.2(3) no
C(22') C(23') C(24') 119.8(3) no
O(2') C(25') C(10') 120.5(3) no
C(10') C(25') C(26') 119.0(3) no
C(25') C(26') C(31') 123.1(3) no
C(26') C(27') C(28') 120.1(4) no
C(28') C(29') C(30') 120.1(5) no
C(26') C(31') C(30') 120.3(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(2) C(25) 1.217(4) yes
C(10) C(10A) 1.514(4) yes
C(10) C(25) 1.527(4) yes
C(10A) C(4A) 1.381(4) yes
C(4B) C(4C) 1.510(4) yes
C(8A) C(9) 1.479(4) yes
C(9) C(11) 1.332(4) yes
C(25) C(26) 1.499(4) yes
C(11) C(12) 1.470(4) yes
O(1) C(18) 1.213(4) yes
C(10) C(9A) 1.577(4) yes
C(10A) C(1) 1.381(5) yes
C(4A) C(4B) 1.515(4) yes
C(4B) C(9A) 1.574(4) yes
C(4C) C(8A) 1.387(4) yes
C(9) C(9A) 1.532(4) yes
C(9A) C(18) 1.537(4) yes
C(18) C(19) 1.498(4) yes
C(1) C(2) 1.384(5) no
C(2) C(3) 1.376(5) no
C(4) C(4A) 1.390(4) no
C(6) C(7) 1.374(5) no
C(8) C(8A) 1.401(5) no
C(12) C(17) 1.381(5) no
C(14) C(15) 1.364(7) no
C(16) C(17) 1.394(6) no
C(19) C(20) 1.391(4) no
C(20) C(21) 1.381(4) no
C(22) C(23) 1.374(6) no
C(26) C(31) 1.384(4) no
C(28) C(29) 1.347(6) no
C(30) C(31) 1.384(6) no
O(2') C(25') 1.212(4) no
C(1') C(10B) 1.383(5) no
C(3') C(4') 1.387(5) no
C(4A') C(4B') 1.510(4) no
C(4B') C(4C') 1.506(4) no
C(4C') C(5') 1.386(4) no
C(5') C(6') 1.389(4) no
C(7') C(8') 1.374(5) no
C(8A') C(9') 1.481(4) no
C(9') C(11') 1.329(4) no
C(9A') C(18') 1.540(4) no
C(10') C(25') 1.524(4) no
C(12') C(13') 1.378(5) no
C(13') C(14') 1.384(6) no
C(15') C(16') 1.367(6) no
C(18') C(19') 1.490(4) no
C(19') C(24') 1.393(4) no
C(21') C(22') 1.382(4) no
C(23') C(24') 1.388(4) no
C(26') C(27') 1.381(4) no
C(27') C(28') 1.401(6) no
C(29') C(30') 1.337(6) no
C(3) C(4) 1.387(5) no
C(4C) C(5) 1.390(4) no
C(5) C(6) 1.384(5) no
C(7) C(8) 1.384(5) no
C(12) C(13) 1.389(4) no
C(13) C(14) 1.388(6) no
C(15) C(16) 1.373(5) no
C(19) C(24) 1.385(4) no
C(21) C(22) 1.370(5) no
C(23) C(24) 1.370(5) no
C(26) C(27) 1.375(5) no
C(27) C(28) 1.384(6) no
C(29) C(30) 1.366(8) no
O(1') C(18') 1.214(4) no
C(1') C(2') 1.388(5) no
C(2') C(3') 1.383(5) no
C(4') C(4A') 1.385(4) no
C(4A') C(10B) 1.382(4) no
C(4B') C(9A') 1.570(4) no
C(4C') C(8A') 1.390(4) no
C(6') C(7') 1.377(5) no
C(8') C(8A') 1.397(4) no
C(9') C(9A') 1.536(4) no
C(9A') C(10') 1.577(4) no
C(10') C(10B) 1.514(4) no
C(11') C(12') 1.478(4) no
C(12') C(17') 1.387(5) no
C(14') C(15') 1.372(7) no
C(16') C(17') 1.382(6) no
C(19') C(20') 1.390(4) no
C(20') C(21') 1.378(4) no
C(22') C(23') 1.374(5) no
C(25') C(26') 1.493(4) no
C(26') C(31') 1.385(5) no
C(28') C(29') 1.370(8) no
C(30') C(31') 1.380(6) no
