#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/44/2004481.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_2004481
loop_
_publ_author_name
'Parvez, M.'
_publ_section_title
;A
 5,18:9,14-Di-o-benzeno-6,17:7,16:8,15-trimethanobenzo[1'',2'':3,4;4'',5'':3',4']dicyclobuta[1,2-b:1',2'-b']dianthracene
 Derivative
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              444
_journal_page_last               447
_journal_paper_doi               10.1107/S0108270195009607
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C63 H55 Cl3 O4 S1 , 0.5H2 O'
_chemical_formula_sum            'C63 H56 Cl3 O4.5 S'
_chemical_formula_weight         1023.55
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'Cromer & Mann (1968) and Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                90.
_cell_angle_beta                 123.58(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   28.103(4)
_cell_length_b                   18.370(3)
_cell_length_c                   23.755(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     10217(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7706
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stewart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       block
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     'blocks, 415 & 382'
_refine_ls_number_reflns         3176
_refine_ls_R_factor_obs          0.098
_refine_ls_shift/esd_max         <0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²F + 0.014F²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.112
_reflns_number_observed          3176
_reflns_number_total             5697
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1035.cif
_cod_data_source_block           br1035a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^F + 0.014F^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 +
0.014F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10217(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C63 H56 Cl3 O4.5 S1'
_cod_database_code               2004481
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
S(1) 1 .2749(2) -.1334(4) .3184(3) .180(5)
Cl(1) 0.49(1) .2980(10) -.6124(8) .6089(11) .140(10)
Cl(2) 0.51(1) .2799(4) -.4521(6) .5851(4) .153(8)
Cl(3) 0.49(1) .3289(7) -.4489(6) .5682(5) .197(11)
Cl(4) 0.51(1) .3332(6) -.5361(10) .5312(5) .195(12)
Cl(5) 0.49(1) .3658(5) -.5873(5) .5550(5) .131(7)
Cl(6) 0.51(1) .2885(7) -.5754(12) .6007(10) .156(12)
O(1) 1 .3849(3) -.5032(4) .7148(4) .088(5)
O(2a) 0.63(1) .4395(7) -.5515(11) .6855(8) .161(14)
O(2b) 0.37(1) .4162(14) -.4662(18) .6603(15) .161(10)
O(3) 1 .3837(3) .0384(5) .4191(4) .099(6)
O(4) 1 .4435(5) .0081(6) .3889(5) .176(10)
O(5) 0.50 .2605(11) .2858(13) .0240(12) .190(9)
C(1) 1 .4631(3) -.4333(5) .8931(4) .052(5)
C(2) 1 .5177(4) -.4580(5) .9252(5) .062(6)
C(3) 1 .5565(4) -.4379(6) .9933(6) .077(7)
C(4) 1 .5422(5) -.3965(6) 1.0273(5) .075(7)
C(5) 1 .4856(4) -.3714(5) .9954(4) .068(6)
C(6) 1 .4474(3) -.3897(5) .9289(4) .054(5)
C(7) 1 .3511(3) -.4361(5) .8596(4) .054(5)
C(8) 1 .3100(4) -.4594(6) .8707(5) .071(7)
C(9) 1 .2848(4) -.5261(7) .8486(5) .087(8)
C(10) 1 .2994(4) -.5687(6) .8122(6) .080(7)
C(11) 1 .3392(4) -.5457(5) .7989(4) .063(6)
C(12) 1 .3656(3) -.4804(5) .8236(4) .052(5)
C(13) 1 .4278(4) .2217(6) .5891(5) .071(7)
C(14) 1 .4651(5) .2661(6) .6424(6) .086(8)
C(15) 1 .5229(6) .2721(7) .6619(7) .099(10)
C(16) 1 .5409(5) .2348(9) .6304(9) .120(12)
C(17) 1 .5036(5) .1881(7) .5734(7) .112(10)
C(18) 1 .4466(4) .1812(6) .5545(5) .076(7)
C(19) 1 .3489(3) .1787(5) .4537(4) .065(6)
C(20) 1 .3174(4) .1837(5) .3835(4) .068(6)
C(21) 1 .2703(4) .2275(6) .3487(5) .081(7)
C(22) 1 .2532(4) .2692(5) .3832(5) .071(7)
C(23) 1 .2841(4) .2637(5) .4524(5) .083(7)
C(24) 1 .3320(3) .2206(5) .4889(4) .057(6)
C(25) 1 .3246(7) -.1855(7) .3872(6) .112(11)
C(26) 1 .3681(5) -.1515(6) .4448(8) .124(11)
C(27) 1 .4002(6) -.1919(9) .5051(6) .173(17)
C(28) 1 .3861(7) -.2647(8) .5066(7) .199(20)
C(29) 1 .3346(8) -.2924(7) .4529(9) .218(22)
C(30) 1 .3033(7) -.2519(10) .3931(8) .252(26)
C(31) 1 .3848(3) -.3671(5) .8869(4) .057(5)
C(32) 1 .3732(3) -.3239(4) .8239(4) .053(5)
C(33) 1 .4067(3) -.2531(4) .8352(4) .054(5)
C(34) 1 .3741(3) -.2128(4) .7677(3) .048(4)
C(35) 1 .4017(3) -.1482(5) .7568(4) .049(5)
C(36) 1 .3622(3) -.0899(4) .7092(4) .053(5)
C(37) 1 .3983(3) -.0388(4) .6964(4) .048(5)
C(38) 1 .3666(4) .0186(5) .6379(4) .059(5)
C(39) 1 .3950(4) .0898(5) .6439(4) .065(6)
C(40) 1 .3603(4) .1241(5) .5728(4) .057(5)
C(41) 1 .3668(4) .2067(5) .5640(4) .067(6)
C(42) 1 .4009(4) .1306(5) .5001(4) .074(6)
C(43) 1 .3789(4) .0787(5) .5331(4) .062(5)
C(44) 1 .4195(3) .0224(5) .5855(4) .060(5)
C(45) 1 .4501(3) .0656(5) .6524(4) .065(6)
C(46) 1 .3827(3) -.0284(5) .5958(4) .055(5)
C(47) 1 .4127(3) -.0842(5) .6543(4) .057(5)
C(48) 1 .3810(3) -.1558(5) .6444(4) .056(5)
C(49) 1 .3274(3) -.1308(5) .6412(4) .052(5)
C(50) 1 .4147(3) -.1943(5) .7133(4) .056(5)
C(51) 1 .3866(3) -.2606(4) .7229(4) .053(5)
C(52) 1 .4269(3) -.3211(5) .7722(4) .057(5)
C(53) 1 .4613(3) -.2789(5) .8394(4) .055(5)
C(54) 1 .3885(3) -.3726(5) .7819(4) .055(5)
C(55) 1 .4139(3) -.4487(4) .8188(4) .054(5)
C(56) 1 .4331(4) -.4938(5) .7847(4) .067(6)
C(57) 1 .3922(7) -.5247(10) .6696(7) .139(13)
C(58) 1 .3347(8) -.5334(7) .6002(6) .135(12)
C(59) 1 .4247(5) .0906(6) .4660(6) .092(8)
C(60) 1 .3998(8) .0003(8) .3835(7) .114(11)
C(61) 1 .3550(9) -.0500(11) .3363(8) .142(14)
C(62) 1 .3063(9) -.0582(11) .3407(9) .222(21)
C(63) 1 .3585(8) -.0884(7) .2893(8) .182(18)
H(21) 1 .5295 -.4878 .9024 ?
H(31) 1 .5947 -.4552 1.0160 ?
H(41) 1 .5700 -.3833 1.0728 ?
H(51) 1 .4741 -.3428 1.0192 ?
H(81) 1 .2993 -.4285 .8940 ?
H(91) 1 .2579 -.5429 .8580 ?
H(101) 1 .2817 -.6148 .7959 ?
H(111) 1 .3480 -.5750 .7728 ?
H(141) 1 .4523 .2923 .6661 ?
H(151) 1 .5483 .3038 .6979 ?
H(161) 1 .5799 .2386 .6455 ?
H(171) 1 .5171 .1633 .5498 ?
H(201) 1 .3288 .1560 .3590 ?
H(211) 1 .2492 .2295 .3008 ?
H(221) 1 .2210 .3005 .3597 ?
H(231) 1 .2720 .2910 .4763 ?
H(261) 1 .3763 -.1016 .4432 ?
H(271) 1 .4315 -.1695 .5442 ?
H(281) 1 .4113 -.2941 .5447 ?
H(291) 1 .3214 -.3384 .4570 ?
H(301) 1 .2677 -.2700 .3567 ?
H(311) 1 .3754 -.3392 .9131 ?
H(321) 1 .3341 -.3113 .8029 ?
H(331) 1 .4127 -.2255 .8724 ?
H(341) 1 .3383 -.2022 .7614 ?
H(351) 1 .4286 -.1223 .7966 ?
H(361) 1 .3418 -.0658 .7249 ?
H(371) 1 .4244 -.0180 .7396 ?
H(381) 1 .3299 .0323 .6273 ?
H(391) 1 .3988 .1213 .6779 ?
H(401) 1 .3212 .1224 .5578 ?
H(411) 1 .3552 .2357 .5875 ?
H(431) 1 .3500 .0529 .4943 ?
H(441) 1 .4429 -.0010 .5736 ?
H(451) 1 .4721 .1051 .6528 ?
H(452) 1 .4732 .0361 .6912 ?
H(461) 1 .3577 -.0489 .5522 ?
H(471) 1 .4498 -.0987 .6668 ?
H(481) 1 .3752 -.1843 .6077 ?
H(491) 1 .3035 -.0999 .6039 ?
H(492) 1 .3055 -.1698 .6417 ?
H(501) 1 .4510 -.2035 .7209 ?
H(511) 1 .3598 -.2864 .6829 ?
H(521) 1 .4485 -.3460 .7583 ?
H(531) 1 .4853 -.3092 .8773 ?
H(532) 1 .4832 -.2400 .8385 ?
H(541) 1 .3577 -.3888 .7389 ?
H(561) 1 .4452 -.5400 .8063 ?
H(562) 1 .4638 -.4708 .7858 ?
H(591) 1 .4588 .0662 .4989 ?
H(592) 1 .4329 .1244 .4421 ?
H(621) 1 .3185 -.0498 .3863 ?
H(622) 1 .2794 -.0220 .3126 ?
H(631) 1 .3328 -.1282 .2676 ?
H(632) 1 .3943 -.0888 .2937 ?
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(62) S(1) C(25) 99.1(7) yes
C(57) O(1) C(56) 121.3(10) yes
C(60) O(3) C(59) 115.2(12) yes
C(26) C(25) S(1) 119.6(9) yes
C(30) C(25) S(1) 114.1(10) yes
C(55) C(56) O(1) 107.6(8) yes
O(2a) C(57) O(1) 120.4(13) yes
O(2b) C(57) O(1) 103.(2) yes
C(58) C(57) O(1) 111.9(17) yes
C(58) C(57) O(2a) 125.7(18) yes
C(58) C(57) O(2b) 103.2(16) yes
O(4) C(60) O(3) 124.2(13) yes
C(61) C(60) O(3) 111.2(19) yes
C(61) C(60) O(4) 125.(2) yes
C(62) C(61) C(60) 117.5(19) yes
C(63) C(61) C(60) 122.(2) yes
C(63) C(61) C(62) 120.4(17) yes
C(61) C(62) S(1) 116.7(17) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(25) S(1) 1.740(10) yes
C(62) S(1) 1.57(2) yes
C(58) Cl(1) 1.86(3) no
C(58) Cl(2) 2.03(2) no
C(58) Cl(3) 1.70(2) no
C(58) Cl(4) 1.62(3) no
C(58) Cl(5) 1.98(3) no
C(58) Cl(6) 1.52(6) no
C(56) O(1) 1.460(10) yes
C(57) O(1) 1.260(10) yes
C(57) O(2a) 1.26(3) yes
C(57) O(2b) 1.35(4) yes
C(59) O(3) 1.440(10) yes
C(60) O(3) 1.35(2) yes
C(60) O(4) 1.17(3) yes
C(2) C(1) 1.360(10) no
C(6) C(1) 1.40(2) no
C(55) C(1) 1.550(10) no
C(3) C(2) 1.410(10) no
C(4) C(3) 1.32(2) no
C(5) C(4) 1.41(2) no
C(6) C(5) 1.370(10) no
C(31) C(6) 1.520(10) no
C(8) C(7) 1.39(2) no
C(12) C(7) 1.39(2) no
C(31) C(7) 1.500(10) no
C(9) C(8) 1.37(2) no
C(10) C(9) 1.39(2) no
C(11) C(10) 1.39(2) no
C(12) C(11) 1.360(10) no
C(55) C(12) 1.54(2) no
C(14) C(13) 1.380(10) no
C(18) C(13) 1.41(2) no
C(41) C(13) 1.50(2) no
C(15) C(14) 1.43(2) no
C(16) C(15) 1.31(3) no
C(17) C(16) 1.45(2) no
C(18) C(17) 1.41(2) no
C(42) C(18) 1.530(10) no
C(20) C(19) 1.390(10) no
C(24) C(19) 1.40(2) no
C(42) C(19) 1.530(10) no
C(21) C(20) 1.370(10) no
C(22) C(21) 1.39(2) no
C(23) C(22) 1.37(2) no
C(24) C(23) 1.380(10) no
C(41) C(24) 1.510(10) no
C(32) C(31) 1.560(10) no
C(33) C(32) 1.540(10) no
C(54) C(32) 1.570(10) no
C(34) C(33) 1.530(10) no
C(53) C(33) 1.560(10) no
C(35) C(34) 1.520(10) no
C(51) C(34) 1.560(10) no
C(36) C(35) 1.510(10) no
C(50) C(35) 1.530(10) no
C(37) C(36) 1.530(10) no
C(49) C(36) 1.540(10) no
C(38) C(37) 1.570(10) no
C(47) C(37) 1.520(10) no
C(39) C(38) 1.500(10) no
C(46) C(38) 1.57(2) no
C(40) C(39) 1.540(10) no
C(45) C(39) 1.51(2) no
C(41) C(40) 1.560(10) no
C(43) C(40) 1.55(2) no
C(43) C(42) 1.56(2) no
C(59) C(42) 1.50(2) no
C(44) C(43) 1.530(10) no
C(45) C(44) 1.540(10) no
C(46) C(44) 1.510(10) no
C(47) C(46) 1.550(10) no
C(48) C(47) 1.530(10) no
C(49) C(48) 1.530(10) no
C(50) C(48) 1.540(10) no
C(51) C(50) 1.530(10) no
C(52) C(51) 1.560(10) no
C(53) C(52) 1.540(10) no
C(54) C(52) 1.540(10) no
C(55) C(54) 1.590(10) yes
C(56) C(55) 1.45(2) yes
C(58) C(57) 1.55(2) yes
C(61) C(60) 1.46(2) yes
C(62) C(61) 1.44(4) yes
C(63) C(61) 1.37(3) yes
