#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008987.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_2008987
loop_
_publ_author_name
'Henderson, William'
'Oliver, Allen G.'
_publ_section_title
;cis-Bis(phenoxyacetato-O)bis(triphenylphosphine-P)platinum(II)
 dichloromethane solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1408
_journal_page_last               1410
_journal_paper_doi               10.1107/S010827019900757X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Pt (C8 H7 O3)2 (C18 H15 P)2], C H2 Cl2'
_chemical_formula_moiety         'C52 H44 O6 P2 Pt, (C H2 Cl2)'
_chemical_formula_sum            'C53 H46 Cl2 O6 P2 Pt'
_chemical_formula_weight         1106.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.47820(10)
_cell_length_b                   17.9393(3)
_cell_length_c                   23.3995(2)
_cell_measurement_reflns_used    5533
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      1.44
_cell_volume                     4729.59(10)
_computing_cell_refinement       'SAINT (Siemens, 1994a)'
_computing_data_collection       'SMART (Siemens, 1994a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1994b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26767
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.198
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0463P)²+21.2066P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                6623
_reflns_number_total             8799
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ta1245.cif
_cod_data_source_block           ao741
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0463P)^2^+21.2066P] where P = (Fo^2^+2Fc^2^)/3'
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^2^)+(0.0463P)^2^+21.2066P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Pt 0.08078(2) 0.566301(15) 0.350776(11) 0.02756(10) Uani d . 1 . Pt
P1 0.13202(16) 0.51719(10) 0.27060(8) 0.0293(4) Uani d . 1 . P
P2 0.23287(15) 0.52274(9) 0.41609(7) 0.0259(4) Uani d . 1 . P
O1 -0.0417(5) 0.6289(3) 0.2931(2) 0.0448(13) Uani d . 1 . O
O2 -0.2121(5) 0.5858(3) 0.3105(3) 0.0582(16) Uani d . 1 . O
O3 -0.3294(5) 0.6936(3) 0.2369(3) 0.0620(16) Uani d . 1 . O
O11 0.0059(4) 0.6088(3) 0.4170(2) 0.0328(11) Uani d . 1 . O
O12 0.1068(5) 0.7156(3) 0.4174(2) 0.0429(13) Uani d . 1 . O
O13 -0.0384(5) 0.7768(3) 0.4897(2) 0.0436(13) Uani d . 1 . O
C1 -0.1451(8) 0.6270(4) 0.2905(3) 0.0401(19) Uani d . 1 . C
C2 -0.2060(7) 0.6964(5) 0.2535(4) 0.055(2) Uani d . 1 . C
H2A -0.1849 0.7418 0.2765 0.066 Uiso calc R 1 . H
H2B -0.1720 0.7007 0.2183 0.066 Uiso calc R 1 . H
C3 -0.3752(8) 0.6483(5) 0.1910(4) 0.060(2) Uani d . 1 . C
C4 -0.4977(9) 0.6544(6) 0.1714(5) 0.082(3) Uani d . 1 . C
H4A -0.5426 0.6874 0.1898 0.098 Uiso calc R 1 . H
C5 -0.5502(13) 0.6131(9) 0.1268(8) 0.123(6) Uani d . 1 . C
H5A -0.6323 0.6182 0.1134 0.147 Uiso calc R 1 . H
C6 -0.4855(18) 0.5609(9) 0.0984(7) 0.133(6) Uani d . 1 . C
H6A -0.5243 0.5310 0.0676 0.159 Uiso calc R 1 . H
C7 -0.3675(16) 0.5562(8) 0.1175(6) 0.116(5) Uani d . 1 . C
H7A -0.3229 0.5231 0.0991 0.139 Uiso calc R 1 . H
C8 -0.3096(11) 0.5998(6) 0.1643(4) 0.075(3) Uani d . 1 . C
H8A -0.2271 0.5959 0.1772 0.089 Uiso calc R 1 . H
C11 0.0340(6) 0.6753(4) 0.4350(3) 0.0332(16) Uani d . 1 . C
C12 -0.0266(7) 0.6988(4) 0.4840(3) 0.0384(18) Uani d . 1 . C
H12A -0.1058 0.6762 0.4777 0.046 Uiso calc R 1 . H
H12B 0.0185 0.6790 0.5206 0.046 Uiso calc R 1 . H
C13 -0.1305(7) 0.8107(4) 0.4518(3) 0.0404(18) Uani d . 1 . C
C14 -0.1490(9) 0.8847(5) 0.4633(4) 0.069(3) Uani d . 1 . C
H14A -0.1000 0.9093 0.4944 0.083 Uiso calc R 1 . H
C15 -0.2417(10) 0.9224(5) 0.4278(5) 0.077(3) Uani d . 1 . C
H15A -0.2552 0.9729 0.4349 0.092 Uiso calc R 1 . H
C16 -0.3129(9) 0.8869(7) 0.3829(4) 0.067(3) Uani d . 1 . C
H16A -0.3764 0.9123 0.3596 0.081 Uiso calc R 1 . H
C17 -0.2915(8) 0.8151(6) 0.3721(4) 0.057(2) Uani d . 1 . C
H17A -0.3394 0.7910 0.3404 0.069 Uiso calc R 1 . H
C18 -0.2006(7) 0.7759(5) 0.4066(3) 0.0437(19) Uani d . 1 . C
H18A -0.1875 0.7255 0.3987 0.052 Uiso calc R 1 . H
C21 0.2772(6) 0.4751(4) 0.2704(3) 0.0306(16) Uani d . 1 . C
C22 0.2997(7) 0.4015(4) 0.2886(3) 0.0373(17) Uani d . 1 . C
H22A 0.2399 0.3731 0.3006 0.045 Uiso calc R 1 . H
C23 0.4105(7) 0.3703(4) 0.2888(3) 0.0430(19) Uani d . 1 . C
H23A 0.4248 0.3204 0.3001 0.052 Uiso calc R 1 . H
C24 0.4988(7) 0.4117(5) 0.2726(4) 0.048(2) Uani d . 1 . C
H24A 0.5738 0.3902 0.2735 0.058 Uiso calc R 1 . H
C25 0.4788(7) 0.4842(5) 0.2553(3) 0.049(2) Uani d . 1 . C
H25A 0.5399 0.5121 0.2439 0.059 Uiso calc R 1 . H
C26 0.3681(7) 0.5169(5) 0.2544(3) 0.0409(18) Uani d . 1 . C
H26A 0.3549 0.5669 0.2429 0.049 Uiso calc R 1 . H
C31 0.0262(6) 0.4464(4) 0.2395(3) 0.0307(16) Uani d . 1 . C
C32 0.0519(7) 0.3946(4) 0.1994(3) 0.0407(18) Uani d . 1 . C
H32A 0.1283 0.3942 0.1904 0.049 Uiso calc R 1 . H
C33 -0.0332(8) 0.3427(5) 0.1717(4) 0.051(2) Uani d . 1 . C
H33A -0.0140 0.3074 0.1453 0.061 Uiso calc R 1 . H
C34 -0.1441(8) 0.3457(5) 0.1846(4) 0.055(2) Uani d . 1 . C
H34A -0.2024 0.3119 0.1667 0.065 Uiso calc R 1 . H
C35 -0.1728(7) 0.3979(5) 0.2238(4) 0.048(2) Uani d . 1 . C
H35A -0.2503 0.3995 0.2314 0.058 Uiso calc R 1 . H
C36 -0.0876(6) 0.4476(4) 0.2519(3) 0.0354(17) Uani d . 1 . C
H36A -0.1068 0.4819 0.2790 0.042 Uiso calc R 1 . H
C41 0.1248(6) 0.5889(4) 0.2145(3) 0.0358(17) Uani d . 1 . C
C42 0.0956(8) 0.5702(5) 0.1557(3) 0.053(2) Uani d . 1 . C
H42A 0.0758 0.5208 0.1445 0.063 Uiso calc R 1 . H
C43 0.0957(9) 0.6252(6) 0.1132(4) 0.067(3) Uani d . 1 . C
H43A 0.0750 0.6133 0.0734 0.081 Uiso calc R 1 . H
C44 0.1272(9) 0.6977(6) 0.1310(4) 0.064(3) Uani d . 1 . C
H44A 0.1287 0.7347 0.1028 0.077 Uiso calc R 1 . H
C45 0.1556(9) 0.7161(5) 0.1877(4) 0.063(3) Uani d . 1 . C
H45A 0.1767 0.7654 0.1989 0.075 Uiso calc R 1 . H
C46 0.1532(8) 0.6609(5) 0.2299(3) 0.053(2) Uani d . 1 . C
H46A 0.1715 0.6738 0.2696 0.063 Uiso calc R 1 . H
C51 0.2322(6) 0.5549(3) 0.4904(3) 0.0248(14) Uani d . 1 . C
C52 0.3017(6) 0.6145(4) 0.5158(3) 0.0355(17) Uani d . 1 . C
H52A 0.3527 0.6389 0.4949 0.043 Uiso calc R 1 . H
C53 0.2961(7) 0.6377(4) 0.5715(3) 0.0423(19) Uani d . 1 . C
H53A 0.3432 0.6778 0.5885 0.051 Uiso calc R 1 . H
C54 0.2211(7) 0.6019(5) 0.6019(3) 0.045(2) Uani d . 1 . C
H54A 0.2172 0.6177 0.6398 0.054 Uiso calc R 1 . H
C55 0.1529(7) 0.5440(4) 0.5780(3) 0.0386(18) Uani d . 1 . C
H55A 0.1025 0.5199 0.5994 0.046 Uiso calc R 1 . H
C56 0.1571(6) 0.5202(4) 0.5217(3) 0.0316(16) Uani d . 1 . C
H56A 0.1088 0.4805 0.5051 0.038 Uiso calc R 1 . H
C61 0.3682(6) 0.5617(4) 0.3986(3) 0.0310(15) Uani d . 1 . C
C62 0.3618(7) 0.6370(4) 0.3820(3) 0.0393(18) Uani d . 1 . C
H62A 0.2919 0.6644 0.3817 0.047 Uiso calc R 1 . H
C63 0.4583(7) 0.6701(5) 0.3662(4) 0.049(2) Uani d . 1 . C
H63A 0.4553 0.7210 0.3563 0.059 Uiso calc R 1 . H
C64 0.5605(7) 0.6296(5) 0.3646(4) 0.052(2) Uani d . 1 . C
H64A 0.6249 0.6523 0.3520 0.062 Uiso calc R 1 . H
C65 0.5674(7) 0.5562(5) 0.3816(4) 0.048(2) Uani d . 1 . C
H65A 0.6378 0.5293 0.3816 0.057 Uiso calc R 1 . H
C66 0.4726(6) 0.5216(4) 0.3985(3) 0.0370(17) Uani d . 1 . C
H66A 0.4780 0.4713 0.4099 0.044 Uiso calc R 1 . H
C71 0.2468(6) 0.4219(4) 0.4253(3) 0.0321(16) Uani d . 1 . C
C72 0.3407(7) 0.3902(4) 0.4650(3) 0.0387(18) Uani d . 1 . C
H72A 0.3968 0.4212 0.4882 0.046 Uiso calc R 1 . H
C73 0.3511(8) 0.3140(5) 0.4704(4) 0.052(2) Uani d . 1 . C
H73A 0.4156 0.2930 0.4961 0.062 Uiso calc R 1 . H
C74 0.2677(9) 0.2689(4) 0.4382(4) 0.051(2) Uani d . 1 . C
H74A 0.2754 0.2169 0.4416 0.062 Uiso calc R 1 . H
C75 0.1726(8) 0.2991(4) 0.4008(3) 0.044(2) Uani d . 1 . C
H75A 0.1150 0.2676 0.3792 0.053 Uiso calc R 1 . H
C76 0.1611(7) 0.3758(4) 0.3949(3) 0.0385(18) Uani d . 1 . C
H76A 0.0948 0.3963 0.3700 0.046 Uiso calc R 1 . H
C80 0.2569(15) 0.8408(10) 0.4813(8) 0.144(6) Uiso d . 1 . C
H80A 0.2023 0.8025 0.4619 0.173 Uiso calc R 1 . H
H80B 0.2739 0.8304 0.5232 0.173 Uiso calc R 1 . H
Cl1 0.1951(6) 0.9264(3) 0.4685(3) 0.198(2) Uiso d . 1 . Cl
Cl2 0.3977(6) 0.8399(4) 0.4518(3) 0.216(3) Uiso d . 1 . Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O11 Pt O1 87.75(19) y
O11 Pt P2 89.93(14) y
O1 Pt P2 167.53(16) y
O11 Pt P1 170.64(14) y
O1 Pt P1 85.54(15) y
P2 Pt P1 98.00(6) y
C31 P1 C41 105.7(3) ?
C31 P1 C21 104.6(3) ?
C41 P1 C21 101.8(3) ?
C31 P1 Pt 110.3(2) ?
C41 P1 Pt 109.9(2) ?
C21 P1 Pt 123.1(2) ?
C61 P2 C71 110.4(3) ?
C61 P2 C51 104.5(3) ?
C71 P2 C51 102.5(3) ?
C61 P2 Pt 107.6(2) ?
C71 P2 Pt 117.9(2) ?
C51 P2 Pt 113.2(2) ?
C1 O1 Pt 124.6(6) y
C3 O3 C2 117.2(7) y
C11 O11 Pt 118.5(4) y
C13 O13 C12 116.7(6) y
O1 C1 O2 134.3(9) y
O1 C1 C2 109.8(6) y
O2 C1 C2 115.9(8) y
O3 C2 C1 116.0(7) y
O3 C3 C8 124.7(9) y
O3 C3 C4 115.0(10) y
C8 C3 C4 120.3(11) ?
C5 C4 C3 119.4(13) ?
C4 C5 C6 122.1(14) ?
C7 C6 C5 117.7(14) ?
C6 C7 C8 121.3(16) ?
C3 C8 C7 119.2(12) ?
O12 C11 O11 125.3(7) y
O12 C11 C12 121.9(7) y
O11 C11 C12 112.7(7) y
O13 C12 C11 114.5(6) y
C18 C13 C14 120.4(8) ?
C18 C13 O13 124.4(7) y
C14 C13 O13 115.2(7) y
C13 C14 C15 118.6(9) ?
C16 C15 C14 120.8(9) ?
C17 C16 C15 119.3(9) ?
C16 C17 C18 121.5(9) ?
C13 C18 C17 119.4(8) ?
C26 C21 C22 119.1(7) ?
C26 C21 P1 120.5(6) ?
C22 C21 P1 120.3(5) ?
C23 C22 C21 119.9(7) ?
C24 C23 C22 120.5(8) ?
C23 C24 C25 120.4(8) ?
C24 C25 C26 120.3(8) ?
C21 C26 C25 119.7(7) ?
C32 C31 C36 118.7(6) ?
C32 C31 P1 121.8(5) ?
C36 C31 P1 119.3(5) ?
C31 C32 C33 122.1(7) ?
C34 C33 C32 117.7(8) ?
C33 C34 C35 121.3(8) ?
C34 C35 C36 120.5(8) ?
C35 C36 C31 119.7(7) ?
C46 C41 C42 119.3(7) ?
C46 C41 P1 120.0(6) ?
C42 C41 P1 120.6(6) ?
C41 C42 C43 120.0(8) ?
C44 C43 C42 118.7(9) ?
C45 C44 C43 121.7(8) ?
C44 C45 C46 119.1(9) ?
C41 C46 C45 121.2(8) ?
C56 C51 C52 118.8(6) ?
C56 C51 P2 118.6(5) ?
C52 C51 P2 122.7(5) ?
C53 C52 C51 120.5(7) ?
C54 C53 C52 119.5(7) ?
C55 C54 C53 120.9(7) ?
C54 C55 C56 120.3(7) ?
C51 C56 C55 120.1(7) ?
C66 C61 C62 119.6(7) ?
C66 C61 P2 124.9(6) ?
C62 C61 P2 115.5(5) ?
C63 C62 C61 119.4(7) ?
C62 C63 C64 120.7(8) ?
C65 C64 C63 119.9(8) ?
C66 C65 C64 120.7(7) ?
C65 C66 C61 119.6(7) ?
C76 C71 C72 118.9(7) ?
C76 C71 P2 119.8(6) ?
C72 C71 P2 121.3(5) ?
C73 C72 C71 120.3(7) ?
C74 C73 C72 120.0(8) ?
C73 C74 C75 120.5(7) ?
C74 C75 C76 120.2(8) ?
C71 C76 C75 120.0(8) ?
Cl1 C80 Cl2 107.7(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt O11 . 2.056(4) y
Pt O1 . 2.082(5) y
Pt P2 . 2.2305(17) y
Pt P1 . 2.2501(18) y
P1 C31 . 1.812(7) y
P1 C41 . 1.829(7) y
P1 C21 . 1.830(7) y
P2 C61 . 1.820(7) y
P2 C71 . 1.825(7) y
P2 C51 . 1.833(6) y
O1 C1 . 1.177(9) y
O2 C1 . 1.225(9) y
O3 C3 . 1.369(11) y
O3 C2 . 1.396(10) y
O11 C11 . 1.285(8) y
O12 C11 . 1.234(9) y
O13 C13 . 1.385(9) y
O13 C12 . 1.414(8) y
C1 C2 . 1.597(11) y
C3 C8 . 1.376(14) ?
C3 C4 . 1.398(13) ?
C4 C5 . 1.327(18) ?
C5 C6 . 1.43(2) ?
C6 C7 . 1.35(2) ?
C7 C8 . 1.405(16) ?
C11 C12 . 1.510(10) y
C13 C18 . 1.353(11) ?
C13 C14 . 1.379(11) ?
C14 C15 . 1.394(13) ?
C15 C16 . 1.359(14) ?
C16 C17 . 1.344(13) ?
C17 C18 . 1.383(11) ?
C21 C26 . 1.394(10) ?
C21 C22 . 1.396(10) ?
C22 C23 . 1.389(10) ?
C23 C24 . 1.367(11) ?
C24 C25 . 1.369(12) ?
C25 C26 . 1.396(11) ?
C31 C32 . 1.392(10) ?
C31 C36 . 1.390(10) ?
C32 C33 . 1.414(11) ?
C33 C34 . 1.365(12) ?
C34 C35 . 1.394(12) ?
C35 C36 . 1.393(10) ?
C41 C46 . 1.363(11) ?
C41 C42 . 1.394(11) ?
C42 C43 . 1.400(12) ?
C43 C44 . 1.392(13) ?
C44 C45 . 1.345(13) ?
C45 C46 . 1.403(11) ?
C51 C56 . 1.382(9) ?
C51 C52 . 1.397(9) ?
C52 C53 . 1.382(10) ?
C53 C54 . 1.377(11) ?
C54 C55 . 1.356(11) ?
C55 C56 . 1.392(10) ?
C61 C66 . 1.398(9) ?
C61 C62 . 1.403(10) ?
C62 C63 . 1.369(10) ?
C63 C64 . 1.386(11) ?
C64 C65 . 1.373(12) ?
C65 C66 . 1.375(10) ?
C71 C76 . 1.376(10) ?
C71 C72 . 1.402(10) ?
C72 C73 . 1.376(11) ?
C73 C74 . 1.365(12) ?
C74 C75 . 1.372(12) ?
C75 C76 . 1.388(10) ?
C80 Cl1 . 1.695(16) ?
C80 Cl2 . 1.874(17) ?
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
O2 C1 C11 O12 177.9(6)
