#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:14:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179473 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/70/4337056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4337056
loop_
_publ_author_name
'Ilya N. Ioffe'
'Olga N. Mazaleva'
'Lev N. Sidorov'
'Shangfeng Yang'
'Tao Wei'
'Erhard Kemnitz'
'Sergey I. Troyanov'
_publ_section_title
;
 Cage Shrinkage of Fullerene via a C2 Loss: from IPR C90(28)Cl24 to
 Nonclassical, Heptagon-Containing C88Cl22/24
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13821
_journal_page_last               13823
_journal_paper_doi               10.1021/ic402556g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C88 Cl24.21'
_chemical_formula_weight         1914.99
_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'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.894(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.778(3)
_cell_length_b                   14.4281(9)
_cell_length_c                   24.192(2)
_cell_measurement_reflns_used    658724
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      5
_cell_volume                     12682.8(17)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.1365
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            153780
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_description       needle
_exptl_crystal_F_000             7516
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.035
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2074
_refine_ls_number_reflns         25632
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+220.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2566
_refine_ls_wR_factor_ref         0.2814
_reflns_number_gt                14975
_reflns_number_total             25632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402556g_si_004.cif
_cod_data_source_block           xovdc903
_cod_database_code               4337056
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.42223(8) -0.1183(2) -0.11185(12) 0.0242(6) Uani 0.885(4) 1 d P
Cl1A Cl 0.4305(6) -0.1223(14) -0.0767(11) 0.020(5) Uiso 0.115(4) 1 d P
Cl2 Cl 0.43329(8) -0.33362(19) -0.06946(11) 0.0318(6) Uani 1 1 d .
Cl3 Cl 0.36424(8) 0.0809(3) -0.11159(14) 0.0471(8) Uani 1 1 d .
Cl4 Cl 0.44869(8) 0.0840(2) -0.07947(13) 0.0371(7) Uani 1 1 d .
Cl5 Cl 0.46944(7) -0.45013(18) 0.03221(11) 0.0286(6) Uani 1 1 d .
Cl6 Cl 0.38734(8) -0.51922(18) -0.00056(13) 0.0347(7) Uani 1 1 d .
Cl7 Cl 0.41788(7) -0.55501(16) 0.12626(12) 0.0291(6) Uani 1 1 d .
Cl8 Cl 0.33513(7) -0.58784(16) 0.11474(13) 0.0340(6) Uani 1 1 d .
Cl9 Cl 0.28596(8) -0.47952(19) 0.03272(15) 0.0318(8) Uani 0.880(6) 1 d P
Cl9B Cl 0.2649(5) -0.5443(13) 0.0889(8) 0.019(5) Uiso 0.120(6) 1 d P
Cl10 Cl 0.31145(10) 0.2491(2) -0.01456(15) 0.0418(9) Uani 0.880(6) 1 d P
Cl11 Cl 0.37902(14) 0.2548(3) -0.0561(2) 0.0682(13) Uani 0.885(4) 1 d P
C11B Cl 0.3604(6) 0.2847(16) -0.1135(10) 0.030(5) Uiso 0.115(4) 1 d P
Cl12 Cl 0.44051(11) 0.2751(2) 0.0228(2) 0.0626(12) Uani 1 1 d .
Cl13 Cl 0.53275(6) 0.00267(16) 0.21768(11) 0.0242(5) Uani 1 1 d .
C13B Cl 0.5656(5) -0.0091(13) 0.2236(8) 0.004(5) Uiso 0.094(7) 1 d P
Cl14 Cl 0.36606(7) -0.52887(17) 0.23371(13) 0.0306(6) Uani 1 1 d .
Cl15 Cl 0.28354(7) -0.48001(18) 0.21591(14) 0.0359(7) Uani 1 1 d .
Cl16 Cl 0.21646(6) 0.01797(17) 0.12621(11) 0.0254(5) Uani 1 1 d .
Cl17 Cl 0.26211(7) 0.23762(16) 0.08957(11) 0.0258(5) Uani 1 1 d .
Cl18 Cl 0.48504(7) 0.25750(17) 0.16346(13) 0.0241(7) Uani 0.885(4) 1 d P
C18B Cl 0.4629(5) -0.2806(14) 0.2911(8) 0.020(4) Uiso 0.115(4) 1 d P
Cl19 Cl 0.48486(6) 0.00871(17) 0.34790(11) 0.0254(5) Uani 1 1 d .
Cl20 Cl 0.31502(7) -0.37174(19) 0.32062(13) 0.0335(6) Uani 1 1 d .
C20B Cl 0.2842(5) -0.4202(13) 0.3759(8) 0.016(4) Uiso 0.115(4) 1 d P
Cl21 Cl 0.26547(7) 0.05763(18) 0.29958(11) 0.0271(6) Uani 1 1 d .
Cl22 Cl 0.31954(7) 0.26965(16) 0.26359(12) 0.0281(6) Uani 1 1 d .
C22B Cl 0.2720(5) 0.2771(14) 0.3016(9) 0.024(5) Uiso 0.120(6) 1 d P
Cl23 Cl 0.42955(7) 0.27142(17) 0.28784(12) 0.0309(6) Uani 1 1 d .
Cl24 Cl 0.32079(7) -0.1555(2) 0.37800(11) 0.0316(6) Uani 1 1 d .
C1 C 0.3659(3) -0.1871(7) -0.0095(4) 0.022(2) Uani 1 1 d .
C2 C 0.3802(3) -0.1006(8) -0.0273(4) 0.027(2) Uani 1 1 d .
C3 C 0.4182(3) -0.0822(7) -0.0425(4) 0.023(2) Uani 1 1 d .
C4 C 0.4466(3) -0.1248(7) 0.0044(4) 0.021(2) Uani 1 1 d .
C5 C 0.4498(3) -0.2134(8) 0.0222(4) 0.027(2) Uani 1 1 d .
C6 C 0.4257(3) -0.2940(7) -0.0023(4) 0.026(2) Uani 1 1 d .
C7 C 0.3857(2) -0.2806(7) -0.0003(4) 0.019(2) Uani 1 1 d U
C8 C 0.3702(3) -0.3460(7) 0.0246(5) 0.027(2) Uani 1 1 d .
C9 C 0.3359(3) -0.3429(7) 0.0397(4) 0.024(2) Uani 1 1 d .
C10 C 0.3158(3) -0.2622(7) 0.0315(4) 0.023(2) Uani 1 1 d .
C11 C 0.3304(3) -0.1819(7) 0.0088(4) 0.023(2) Uani 1 1 d .
C12 C 0.3140(3) -0.0926(7) 0.0206(4) 0.022(2) Uani 1 1 d .
C13 C 0.3301(3) -0.0078(7) 0.0056(4) 0.022(2) Uani 1 1 d .
C14 C 0.3624(3) -0.0169(7) -0.0208(4) 0.023(2) Uani 1 1 d .
C15 C 0.3832(3) 0.0643(8) -0.0370(5) 0.028(2) Uani 1 1 d .
C16 C 0.4225(3) 0.0263(7) -0.0336(4) 0.023(2) Uani 1 1 d .
C17 C 0.4419(3) 0.0321(7) 0.0254(4) 0.023(2) Uani 1 1 d .
C18 C 0.4579(3) -0.0528(7) 0.0441(5) 0.024(2) Uani 1 1 d .
C19 C 0.4703(2) -0.0659(7) 0.1009(4) 0.021(2) Uani 1 1 d .
C20 C 0.4708(2) -0.1625(7) 0.1203(4) 0.019(2) Uani 1 1 d .
C21 C 0.4609(2) -0.2311(7) 0.0803(4) 0.019(2) Uani 1 1 d .
C22 C 0.4458(3) -0.3154(7) 0.0950(5) 0.024(2) Uani 1 1 d .
C23 C 0.4329(3) -0.3736(7) 0.0445(5) 0.028(2) Uani 1 1 d .
C24 C 0.3957(3) -0.4246(7) 0.0472(5) 0.029(2) Uani 1 1 d .
C25 C 0.3892(3) -0.4536(6) 0.1076(5) 0.024(2) Uani 1 1 d .
C26 C 0.3483(3) -0.4689(6) 0.1200(5) 0.028(2) Uani 1 1 d .
C27 C 0.3192(3) -0.4077(7) 0.0782(5) 0.031(3) Uani 1 1 d .
C28 C 0.2972(3) -0.3394(7) 0.1059(5) 0.024(2) Uani 1 1 d .
C29 C 0.2905(3) -0.2580(6) 0.0680(6) 0.034(3) Uani 1 1 d U
C30 C 0.2793(3) -0.1732(7) 0.0896(4) 0.022(2) Uani 1 1 d .
C31 C 0.2883(3) -0.0912(7) 0.0591(4) 0.022(2) Uani 1 1 d .
C32 C 0.2816(2) -0.0051(7) 0.0828(4) 0.021(2) Uani 1 1 d .
C33 C 0.2972(2) 0.0750(7) 0.0671(4) 0.021(2) Uani 1 1 d .
C34 C 0.3215(3) 0.0760(7) 0.0266(4) 0.022(2) Uani 1 1 d .
C35 C 0.3435(3) 0.1616(8) 0.0233(5) 0.031(3) Uani 1 1 d .
C36 C 0.3794(3) 0.1528(10) -0.0037(6) 0.042(3) Uani 1 1 d .
C37 C 0.4120(3) 0.1809(7) 0.0432(5) 0.024(2) Uani 1 1 d .
C38 C 0.4385(2) 0.1038(6) 0.0622(5) 0.021(2) Uani 1 1 d .
C39 C 0.4551(2) 0.0941(7) 0.1185(4) 0.020(2) Uani 1 1 d .
C40 C 0.4713(2) 0.0095(7) 0.1374(5) 0.023(2) Uani 1 1 d .
C41 C 0.4829(2) -0.0082(6) 0.1985(4) 0.0178(19) Uani 1 1 d U
C42 C 0.4701(2) -0.1022(7) 0.2144(4) 0.019(2) Uani 1 1 d .
C43 C 0.4655(2) -0.1781(6) 0.1770(4) 0.0164(19) Uani 1 1 d .
C44 C 0.4434(2) -0.2548(7) 0.1885(4) 0.020(2) Uani 1 1 d .
C45 C 0.4323(3) -0.3245(7) 0.1433(4) 0.022(2) Uani 1 1 d U
C46 C 0.4030(3) -0.3817(6) 0.1499(4) 0.020(2) Uani 1 1 d .
C47 C 0.3823(2) -0.3713(6) 0.1907(5) 0.022(2) Uani 1 1 d .
C48 C 0.3506(3) -0.4372(7) 0.1859(5) 0.025(2) Uani 1 1 d .
C49 C 0.3159(3) -0.3912(7) 0.2045(5) 0.026(2) Uani 1 1 d .
C50 C 0.2964(2) -0.3301(6) 0.1604(5) 0.022(2) Uani 1 1 d .
C51 C 0.2865(3) -0.2433(7) 0.1830(5) 0.029(3) Uani 1 1 d .
C52 C 0.2758(2) -0.1655(7) 0.1484(5) 0.023(2) Uani 1 1 d .
C53 C 0.2763(2) -0.0777(6) 0.1749(4) 0.020(2) Uani 1 1 d .
C54 C 0.2666(3) 0.0044(7) 0.1378(4) 0.022(2) Uani 1 1 d .
C55 C 0.2859(2) 0.0919(7) 0.1589(4) 0.019(2) Uani 1 1 d .
C56 C 0.2966(3) 0.1496(7) 0.1104(4) 0.020(2) Uani 1 1 d .
C57 C 0.3348(2) 0.1892(6) 0.1254(4) 0.019(2) Uani 1 1 d U
C58 C 0.3555(3) 0.1972(7) 0.0809(4) 0.021(2) Uani 1 1 d .
C59 C 0.3933(3) 0.2088(6) 0.0917(4) 0.021(2) Uani 1 1 d .
C60 C 0.4109(3) 0.2071(6) 0.1454(4) 0.020(2) Uani 1 1 d U
C61 C 0.4493(2) 0.1696(6) 0.1614(5) 0.020(2) Uani 1 1 d .
C62 C 0.4476(3) 0.1319(6) 0.2183(5) 0.022(2) Uani 1 1 d .
C63 C 0.4634(2) 0.0524(6) 0.2373(4) 0.0183(19) Uani 1 1 d .
C64 C 0.4522(2) -0.0026(6) 0.2831(4) 0.020(2) Uani 1 1 d .
C65 C 0.4527(2) -0.1005(7) 0.2606(4) 0.0177(19) Uani 1 1 d .
C66 C 0.4286(2) -0.1714(6) 0.2714(4) 0.0169(19) Uani 1 1 d .
C67 C 0.4230(2) -0.2494(6) 0.2351(4) 0.0159(19) Uani 1 1 d .
C68 C 0.3894(3) -0.3065(6) 0.2346(4) 0.020(2) Uani 1 1 d U
C69 C 0.3638(3) -0.2822(7) 0.2673(5) 0.023(2) Uani 1 1 d U
C70 C 0.3250(3) -0.3216(7) 0.2564(5) 0.027(2) Uani 1 1 d .
C71 C 0.2999(3) -0.2384(7) 0.2357(4) 0.023(2) Uani 1 1 d U
C72 C 0.3058(2) -0.1483(7) 0.2616(4) 0.019(2) Uani 1 1 d .
C73 C 0.2914(3) -0.0686(7) 0.2311(4) 0.021(2) Uani 1 1 d .
C74 C 0.2993(3) 0.0277(7) 0.2553(4) 0.021(2) Uani 1 1 d .
C75 C 0.3012(3) 0.1022(6) 0.2115(4) 0.020(2) Uani 1 1 d U
C76 C 0.3333(3) 0.1665(6) 0.2284(4) 0.018(2) Uani 1 1 d .
C77 C 0.3524(3) 0.1949(6) 0.1805(4) 0.019(2) Uani 1 1 d .
C78 C 0.3911(3) 0.2033(6) 0.1899(4) 0.019(2) Uani 1 1 d U
C79 C 0.4156(3) 0.1734(6) 0.2428(5) 0.022(2) Uani 1 1 d .
C80 C 0.3963(3) 0.1028(6) 0.2740(5) 0.023(2) Uani 1 1 d .
C81 C 0.4138(2) 0.0215(7) 0.2950(4) 0.019(2) Uani 1 1 d .
C82 C 0.3934(3) -0.0513(6) 0.3123(4) 0.019(2) Uani 1 1 d .
C83 C 0.4012(3) -0.1507(6) 0.3035(4) 0.0182(19) Uani 1 1 d .
C84 C 0.3687(2) -0.2003(7) 0.3004(4) 0.0176(19) Uani 1 1 d .
C85 C 0.3359(3) -0.1398(7) 0.3128(4) 0.026(2) Uani 1 1 d .
C86 C 0.3554(3) -0.0447(7) 0.3111(4) 0.021(2) Uani 1 1 d .
C87 C 0.3381(3) 0.0334(7) 0.2878(4) 0.020(2) Uani 1 1 d .
C88 C 0.3580(3) 0.1060(7) 0.2700(4) 0.023(2) Uani 1 1 d .
Cl25 Cl 0.08000(8) 0.51570(17) 0.61538(11) 0.0231(8) Uani 0.923(8) 1 d P
C25B Cl 0.0513(6) 0.5191(16) 0.5786(10) 0.005(7) Uiso 0.077(8) 1 d P
Cl26 Cl 0.06727(8) 0.72844(19) 0.57221(12) 0.0240(6) Uani 0.885(4) 1 d P
C26B Cl 0.0761(5) 0.7191(13) 0.6103(9) 0.013(4) Uiso 0.115(4) 1 d P
Cl27 Cl 0.13942(9) 0.3185(2) 0.61430(13) 0.0421(7) Uani 1 1 d .
Cl28 Cl 0.05234(7) 0.31174(17) 0.58670(11) 0.0284(6) Uani 1 1 d .
Cl29 Cl 0.02963(7) 0.84156(16) 0.47012(11) 0.0247(5) Uani 1 1 d .
Cl30 Cl 0.11208(7) 0.91198(17) 0.50011(12) 0.0293(6) Uani 1 1 d .
Cl31 Cl 0.08030(7) 0.94424(15) 0.37390(12) 0.0265(6) Uani 1 1 d .
Cl32 Cl 0.16304(7) 0.97615(17) 0.38334(13) 0.0331(6) Uani 1 1 d .
Cl33 Cl 0.21353(8) 0.86865(19) 0.46436(14) 0.0397(7) Uani 1 1 d .
Cl34 Cl 0.18898(8) 0.14702(19) 0.52165(14) 0.0391(7) Uani 1 1 d .
Cl35 Cl 0.12009(12) 0.1421(3) 0.56220(18) 0.0439(10) Uani 0.797(3) 1 d P
Cl36 Cl 0.05798(11) 0.1166(2) 0.48250(19) 0.0410(10) Uani 0.797(3) 1 d P
C36B Cl 0.0311(5) 0.0533(12) 0.4686(8) 0.002(5) Uiso 0.094(7) 1 d P
C36C Cl 0.1116(6) 0.1215(16) 0.5022(9) 0.027(5) Uiso 0.115(4) 1 d P
Cl37 Cl -0.03585(6) 0.38124(16) 0.28915(11) 0.0224(5) Uani 1 1 d .
Cl38 Cl 0.13025(7) 0.91521(16) 0.26495(12) 0.0294(6) Uani 1 1 d .
Cl39 Cl 0.21246(7) 0.86600(17) 0.28013(13) 0.0332(6) Uani 1 1 d .
Cl40 Cl 0.28079(6) 0.37384(17) 0.37270(12) 0.0262(5) Uani 1 1 d .
Cl41 Cl 0.23598(6) 0.14963(16) 0.41210(11) 0.0245(5) Uani 1 1 d .
Cl42 Cl 0.01309(7) 0.13125(16) 0.34615(12) 0.0267(6) Uani 1 1 d .
Cl43 Cl 0.01051(6) 0.37287(17) 0.15912(11) 0.0250(5) Uani 1 1 d .
Cl44 Cl 0.17951(8) 0.75514(18) 0.17724(12) 0.0321(6) Uani 1 1 d .
Cl45 Cl 0.22923(6) 0.32634(17) 0.20036(11) 0.0248(5) Uani 1 1 d .
Cl46 Cl 0.17606(6) 0.11488(15) 0.24161(11) 0.0217(5) Uani 1 1 d .
Cl47 Cl 0.06601(6) 0.11169(16) 0.22308(11) 0.0238(5) Uani 1 1 d .
C47B Cl 0.0309(5) 0.0986(12) 0.2201(7) 0.012(4) Uiso 0.115(4) 1 d P
Cl48 Cl 0.0664(2) 0.5565(5) 0.1197(3) 0.019(3) Uani 0.299(11) 1 d P
Cl49 Cl 0.17347(7) 0.53768(19) 0.12255(11) 0.0305(6) Uani 1 1 d .
C1A C 0.1337(3) 0.5812(7) 0.5116(4) 0.021(2) Uani 1 1 d .
C2A C 0.1192(3) 0.4940(7) 0.5287(4) 0.024(2) Uani 1 1 d .
C3A C 0.0821(3) 0.4759(7) 0.5471(4) 0.024(2) Uani 1 1 d .
C4A C 0.0531(3) 0.5161(6) 0.5009(4) 0.021(2) Uani 1 1 d .
C5A C 0.0504(3) 0.6046(7) 0.4825(4) 0.019(2) Uani 1 1 d .
C6A C 0.0737(3) 0.6865(7) 0.5049(4) 0.023(2) Uani 1 1 d .
C7A C 0.1148(3) 0.6666(7) 0.5036(5) 0.027(2) Uani 1 1 d .
C8A C 0.1294(3) 0.7404(6) 0.4754(4) 0.020(2) Uani 1 1 d .
C9A C 0.1632(3) 0.7361(7) 0.4601(5) 0.024(2) Uani 1 1 d .
C10A C 0.1830(3) 0.6507(7) 0.4687(4) 0.022(2) Uani 1 1 d .
CA1A C 0.1688(3) 0.5743(7) 0.4909(4) 0.023(2) Uani 1 1 d .
C12A C 0.1848(3) 0.4871(7) 0.4794(4) 0.020(2) Uani 1 1 d .
C13A C 0.1688(3) 0.4032(7) 0.4959(4) 0.021(2) Uani 1 1 d .
C14A C 0.1369(3) 0.4116(6) 0.5228(4) 0.022(2) Uani 1 1 d .
C15A C 0.1182(3) 0.3319(7) 0.5444(5) 0.024(2) Uani 1 1 d .
C16A C 0.0783(3) 0.3671(7) 0.5402(4) 0.021(2) Uani 1 1 d .
C17A C 0.0572(2) 0.3542(7) 0.4802(4) 0.0177(19) Uani 1 1 d U
C18A C 0.0406(2) 0.4434(6) 0.4628(4) 0.019(2) Uani 1 1 d .
C19A C 0.0270(2) 0.4575(6) 0.4052(4) 0.018(2) Uani 1 1 d .
C20A C 0.0271(2) 0.5508(6) 0.3854(4) 0.019(2) Uani 1 1 d .
C21A C 0.0379(3) 0.6212(7) 0.4247(4) 0.022(2) Uani 1 1 d .
C22A C 0.0524(3) 0.7060(6) 0.4073(4) 0.020(2) Uani 1 1 d .
C23A C 0.0659(3) 0.7659(6) 0.4578(4) 0.022(2) Uani 1 1 d .
C24A C 0.1031(3) 0.8147(7) 0.4538(5) 0.027(2) Uani 1 1 d .
C25A C 0.1084(3) 0.8437(7) 0.3924(5) 0.025(2) Uani 1 1 d .
C26A C 0.1498(3) 0.8572(7) 0.3784(5) 0.029(2) Uani 1 1 d .
C27A C 0.1793(3) 0.7983(7) 0.4203(5) 0.028(2) Uani 1 1 d .
C28A C 0.2007(3) 0.7278(6) 0.3933(5) 0.023(2) Uani 1 1 d .
C29A C 0.2077(3) 0.6471(7) 0.4281(4) 0.024(2) Uani 1 1 d .
C30A C 0.2183(2) 0.5649(6) 0.4101(4) 0.019(2) Uani 1 1 d .
C31A C 0.2100(2) 0.4827(7) 0.4395(4) 0.021(2) Uani 1 1 d .
C32A C 0.2167(3) 0.3945(7) 0.4181(4) 0.0180(19) Uani 1 1 d .
C33A C 0.2017(2) 0.3147(7) 0.4353(4) 0.020(2) Uani 1 1 d .
C34A C 0.1781(3) 0.3155(6) 0.4761(4) 0.0174(19) Uani 1 1 d .
C35A C 0.1566(3) 0.2284(8) 0.4817(4) 0.026(2) Uani 1 1 d .
C36A C 0.1200(3) 0.2381(8) 0.5103(5) 0.033(3) Uani 1 1 d .
C37A C 0.0876(3) 0.2131(7) 0.4635(5) 0.026(2) Uani 1 1 d .
C38A C 0.0608(3) 0.2888(7) 0.4462(4) 0.022(2) Uani 1 1 d .
C39A C 0.0432(2) 0.2965(6) 0.3885(4) 0.019(2) Uani 1 1 d .
C40A C 0.0264(2) 0.3793(6) 0.3684(4) 0.018(2) Uani 1 1 d .
C41A C 0.0143(2) 0.3941(8) 0.3087(5) 0.029(3) Uani 1 1 d .
C42A C 0.0266(3) 0.4906(6) 0.2913(4) 0.018(2) Uani 1 1 d .
C43A C 0.0320(2) 0.5660(6) 0.3287(4) 0.019(2) Uani 1 1 d .
C44A C 0.0540(2) 0.6420(6) 0.3149(4) 0.0171(19) Uani 1 1 d .
C45A C 0.0641(2) 0.7104(6) 0.3559(4) 0.019(2) Uani 1 1 d .
C46A C 0.0943(3) 0.7704(6) 0.3506(4) 0.022(2) Uani 1 1 d .
C47A C 0.1145(3) 0.7584(7) 0.3091(4) 0.022(2) Uani 1 1 d .
C48A C 0.1463(3) 0.8236(7) 0.3138(5) 0.024(2) Uani 1 1 d .
C49A C 0.1802(3) 0.7783(6) 0.2937(5) 0.022(2) Uani 1 1 d .
C50A C 0.2006(3) 0.7183(7) 0.3381(5) 0.024(2) Uani 1 1 d .
C51A C 0.2103(3) 0.6302(6) 0.3165(4) 0.020(2) Uani 1 1 d .
C52A C 0.2216(2) 0.5526(7) 0.3512(5) 0.022(2) Uani 1 1 d .
C53A C 0.2202(2) 0.4659(7) 0.3248(4) 0.022(2) Uani 1 1 d .
C54A C 0.2306(3) 0.3838(7) 0.3630(4) 0.022(2) Uani 1 1 d .
C55A C 0.2117(2) 0.2950(6) 0.3431(4) 0.018(2) Uani 1 1 d .
C56A C 0.2017(2) 0.2404(6) 0.3913(4) 0.019(2) Uani 1 1 d .
C57A C 0.1641(3) 0.1969(7) 0.3820(4) 0.020 Uiso 1 1 d .
C58A C 0.1439(3) 0.1920(6) 0.4247(4) 0.0171(19) Uani 1 1 d .
C59A C 0.1057(2) 0.1832(6) 0.4156(4) 0.0148(18) Uani 1 1 d .
C60A C 0.0867(2) 0.1775(6) 0.3648(4) 0.0109(17) Uani 1 1 d U
C61A C 0.0487(2) 0.2207(6) 0.3468(4) 0.020(2) Uani 1 1 d .
C62A C 0.0496(2) 0.2561(6) 0.2897(4) 0.0173(19) Uani 1 1 d .
C63A C 0.0333(2) 0.3350(6) 0.2711(4) 0.0171(19) Uani 1 1 d .
C64A C 0.0439(2) 0.3876(6) 0.2227(4) 0.021(2) Uani 1 1 d .
C65A C 0.0433(2) 0.4869(6) 0.2447(4) 0.0176(19) Uani 1 1 d .
C66A C 0.0667(3) 0.5580(6) 0.2322(4) 0.0178(19) Uani 1 1 d .
C67A C 0.0732(2) 0.6350(6) 0.2678(4) 0.0183(19) Uani 1 1 d .
C68A C 0.1051(3) 0.6910(6) 0.2663(4) 0.0180(19) Uani 1 1 d .
C69A C 0.1319(3) 0.6658(7) 0.2321(4) 0.022(2) Uani 1 1 d .
C70A C 0.1708(3) 0.7064(7) 0.2423(5) 0.025(2) Uani 1 1 d .
C71A C 0.1944(3) 0.6210(7) 0.2600(5) 0.024(2) Uani 1 1 d .
C72A C 0.1891(3) 0.5331(7) 0.2376(4) 0.021(2) Uani 1 1 d .
C73A C 0.2044(2) 0.4543(7) 0.2693(4) 0.021(2) Uani 1 1 d .
C74A C 0.1948(3) 0.3536(6) 0.2445(4) 0.0172(19) Uani 1 1 d U
C75A C 0.1955(2) 0.2857(6) 0.2912(4) 0.019(2) Uani 1 1 d .
C76A C 0.1629(2) 0.2196(6) 0.2759(4) 0.019(2) Uani 1 1 d .
C77A C 0.1449(3) 0.1938(6) 0.3254(4) 0.0173(19) Uani 1 1 d U
C78A C 0.1060(2) 0.1860(6) 0.3171(4) 0.0125(17) Uani 1 1 d U
C79A C 0.0810(2) 0.2136(6) 0.2645(4) 0.0159(19) Uani 1 1 d .
C80A C 0.0996(2) 0.2834(6) 0.2310(4) 0.0156(18) Uani 1 1 d .
C81A C 0.0801(2) 0.3585(7) 0.2098(4) 0.0164(19) Uani 1 1 d U
C82A C 0.1017(3) 0.4368(7) 0.1911(4) 0.0181(19) Uani 1 1 d .
C83A C 0.0928(3) 0.5349(7) 0.1968(5) 0.025(2) Uani 1 1 d .
C84A C 0.1265(3) 0.5886(7) 0.2000(4) 0.024(2) Uani 1 1 d .
C85A C 0.1580(3) 0.5226(7) 0.1905(4) 0.021(2) Uani 1 1 d .
C86A C 0.1397(3) 0.4280(7) 0.1914(4) 0.021(2) Uani 1 1 d .
C87A C 0.1578(3) 0.3518(7) 0.2162(4) 0.023(2) Uani 1 1 d .
C88A C 0.1378(3) 0.2784(6) 0.2350(4) 0.0166(19) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_3
Cl1A Cl1 C3 32.6(14) .
Cl1 Cl1A C3 124(2) .
Cl1 Cl1A C4 176(2) .
C3 Cl1A C4 52.0(11) .
C27 Cl9 Cl9B 99.0(7) .
C11B Cl11 C36 140.5(10) .
C13B Cl13 C41 164.8(10) .
C61 Cl18 C18B 115.0(6) 2_655
C67 C18B C66 42.4(6) .
C67 C18B Cl18 147.7(11) 2_645
C66 C18B Cl18 113.5(10) 2_645
C70 Cl20 C20B 157.7(6) .
C76 Cl22 C22B 123.8(7) .
Cl22 C22B Cl40 110.1(9) .
C11 C1 C2 115.7(9) .
C11 C1 C7 115.6(9) .
C2 C1 C7 128.2(9) .
C14 C2 C1 121.1(9) .
C14 C2 C3 110.0(9) .
C1 C2 C3 127.7(9) .
Cl1A C3 C2 124.1(14) .
Cl1A C3 C4 91.8(14) .
C2 C3 C4 107.3(8) .
Cl1A C3 C16 123.3(13) .
C2 C3 C16 102.4(8) .
C4 C3 C16 104.6(8) .
Cl1A C3 Cl1 23.5(12) .
C2 C3 Cl1 112.9(8) .
C4 C3 Cl1 115.4(7) .
C16 C3 Cl1 113.2(7) .
C5 C4 C18 118.2(9) .
C5 C4 C3 128.7(10) .
C18 C4 C3 107.3(8) .
C5 C4 Cl1A 109.5(10) .
C18 C4 Cl1A 132.1(10) .
C3 C4 Cl1A 36.2(7) .
C4 C5 C21 118.8(9) .
C4 C5 C6 125.7(10) .
C21 C5 C6 108.0(9) .
C7 C6 C5 113.9(8) .
C7 C6 C23 97.2(8) .
C5 C6 C23 104.4(8) .
C7 C6 Cl2 111.5(7) .
C5 C6 Cl2 115.8(8) .
C23 C6 Cl2 112.4(7) .
C8 C7 C6 115.2(9) .
C8 C7 C1 118.5(9) .
C6 C7 C1 123.8(9) .
C7 C8 C9 126.1(10) .
C7 C8 C24 114.9(10) .
C9 C8 C24 118.2(10) .
C8 C9 C10 119.1(10) .
C8 C9 C27 128.5(10) .
C10 C9 C27 110.6(9) .
C9 C10 C29 110.1(9) .
C9 C10 C11 121.2(9) .
C29 C10 C11 122.9(9) .
C10 C11 C1 119.4(9) .
C10 C11 C12 116.7(9) .
C1 C11 C12 121.5(9) .
C31 C12 C13 119.7(9) .
C31 C12 C11 118.2(9) .
C13 C12 C11 120.2(8) .
C34 C13 C12 122.3(9) .
C34 C13 C14 120.0(10) .
C12 C13 C14 115.9(9) .
C2 C14 C13 124.3(10) .
C2 C14 C15 112.5(9) .
C13 C14 C15 122.7(9) .
C14 C15 C36 115.3(10) .
C14 C15 C16 102.9(8) .
C36 C15 C16 115.7(9) .
C14 C15 Cl3 103.1(7) .
C36 C15 Cl3 110.8(8) .
C16 C15 Cl3 107.9(7) .
C17 C16 C15 109.7(8) .
C17 C16 C3 101.9(8) .
C15 C16 C3 105.9(8) .
C17 C16 Cl4 110.0(7) .
C15 C16 Cl4 113.3(7) .
C3 C16 Cl4 115.4(7) .
C38 C17 C18 121.3(10) .
C38 C17 C16 125.4(9) .
C18 C17 C16 112.0(9) .
C19 C18 C17 119.7(10) .
C19 C18 C4 125.5(9) .
C17 C18 C4 110.7(9) .
C18 C19 C40 119.4(9) .
C18 C19 C20 115.4(9) .
C40 C19 C20 122.5(9) .
C21 C20 C43 119.6(9) .
C21 C20 C19 117.7(9) .
C43 C20 C19 117.2(8) .
C20 C21 C22 120.7(9) .
C20 C21 C5 124.2(9) .
C22 C21 C5 109.8(9) .
C45 C22 C21 121.2(9) .
C45 C22 C23 122.7(10) .
C21 C22 C23 111.5(9) .
C22 C23 C24 113.5(9) .
C22 C23 C6 99.9(8) .
C24 C23 C6 108.5(8) .
C22 C23 Cl5 109.1(7) .
C24 C23 Cl5 113.6(7) .
C6 C23 Cl5 111.6(7) .
C8 C24 C23 97.4(9) .
C8 C24 C25 111.0(9) .
C23 C24 C25 115.1(9) .
C8 C24 Cl6 107.7(7) .
C23 C24 Cl6 113.4(7) .
C25 C24 Cl6 111.2(7) .
C46 C25 C24 111.6(8) .
C46 C25 C26 101.4(8) .
C24 C25 C26 119.7(9) .
C46 C25 Cl7 105.4(7) .
C24 C25 Cl7 106.2(7) .
C26 C25 Cl7 111.6(7) .
C25 C26 C27 111.0(9) .
C25 C26 C48 103.7(8) .
C27 C26 C48 112.5(8) .
C25 C26 Cl8 112.0(7) .
C27 C26 Cl8 109.6(7) .
C48 C26 Cl8 108.0(7) .
C28 C27 C9 99.6(8) .
C28 C27 C26 115.5(9) .
C9 C27 C26 115.5(9) .
C28 C27 Cl9 106.5(7) .
C9 C27 Cl9 106.0(8) .
C26 C27 Cl9 112.5(7) .
C50 C28 C29 120.4(10) .
C50 C28 C27 127.2(9) .
C29 C28 C27 107.1(10) .
C10 C29 C30 122.4(9) .
C10 C29 C28 107.2(9) .
C30 C29 C28 119.0(11) .
C29 C30 C52 120.2(10) .
C29 C30 C31 114.5(9) .
C52 C30 C31 119.5(9) .
C32 C31 C12 117.1(9) .
C32 C31 C30 116.4(9) .
C12 C31 C30 122.9(9) .
C33 C32 C31 121.6(9) .
C33 C32 C54 113.0(9) .
C31 C32 C54 123.1(9) .
C32 C33 C34 122.3(9) .
C32 C33 C56 110.9(9) .
C34 C33 C56 123.4(9) .
C13 C34 C33 116.9(9) .
C13 C34 C35 123.8(9) .
C33 C34 C35 116.8(9) .
C34 C35 C58 108.8(9) .
C34 C35 C36 117.1(10) .
C58 C35 C36 105.7(9) .
C34 C35 Cl10 106.4(7) .
C58 C35 Cl10 107.4(7) .
C36 C35 Cl10 111.0(9) .
C15 C36 C35 116.1(10) .
C15 C36 C37 118.3(9) .
C35 C36 C37 106.1(9) .
C15 C36 Cl11 106.3(9) .
C35 C36 Cl11 106.8(8) .
C37 C36 Cl11 101.7(8) .
C38 C37 C59 108.2(8) .
C38 C37 C36 114.6(9) .
C59 C37 C36 103.9(8) .
C38 C37 Cl12 105.1(7) .
C59 C37 Cl12 111.2(7) .
C36 C37 Cl12 113.7(8) .
C17 C38 C39 118.6(9) .
C17 C38 C37 118.4(9) .
C39 C38 C37 122.1(9) .
C40 C39 C38 120.0(9) .
C40 C39 C61 119.4(9) .
C38 C39 C61 119.7(9) .
C19 C40 C39 120.1(10) .
C19 C40 C41 117.9(9) .
C39 C40 C41 120.9(9) .
C40 C41 C42 110.7(8) .
C40 C41 C63 114.6(8) .
C42 C41 C63 99.3(7) .
C40 C41 Cl13 111.1(6) .
C42 C41 Cl13 110.8(6) .
C63 C41 Cl13 109.8(6) .
C65 C42 C43 120.8(9) .
C65 C42 C41 113.4(9) .
C43 C42 C41 123.0(9) .
C42 C43 C44 119.4(9) .
C42 C43 C20 118.1(8) .
C44 C43 C20 118.3(9) .
C43 C44 C67 119.3(8) .
C43 C44 C45 118.5(9) .
C67 C44 C45 119.4(8) .
C22 C45 C46 123.9(10) .
C22 C45 C44 118.4(9) .
C46 C45 C44 116.3(8) .
C47 C46 C45 123.9(9) .
C47 C46 C25 114.2(9) .
C45 C46 C25 121.5(9) .
C46 C47 C68 124.6(9) .
C46 C47 C48 113.3(9) .
C68 C47 C48 122.1(9) .
C47 C48 C49 111.7(8) .
C47 C48 C26 100.0(8) .
C49 C48 C26 118.3(8) .
C47 C48 Cl14 104.6(7) .
C49 C48 Cl14 108.7(7) .
C26 C48 Cl14 112.5(7) .
C50 C49 C48 111.7(9) .
C50 C49 C70 102.2(8) .
C48 C49 C70 114.2(8) .
C50 C49 Cl15 106.1(7) .
C48 C49 Cl15 109.3(7) .
C70 C49 Cl15 112.9(7) .
C28 C50 C51 120.7(10) .
C28 C50 C49 125.0(9) .
C51 C50 C49 111.6(10) .
C71 C51 C52 124.4(9) .
C71 C51 C50 110.0(10) .
C52 C51 C50 121.9(11) .
C53 C52 C51 117.2(10) .
C53 C52 C30 120.9(9) .
C51 C52 C30 117.3(9) .
C73 C53 C52 120.0(9) .
C73 C53 C54 122.2(9) .
C52 C53 C54 116.8(9) .
C53 C54 C55 114.0(9) .
C53 C54 C32 111.6(8) .
C55 C54 C32 99.1(8) .
C53 C54 Cl16 108.5(6) .
C55 C54 Cl16 111.9(6) .
C32 C54 Cl16 111.6(7) .
C75 C55 C54 122.2(9) .
C75 C55 C56 123.5(9) .
C54 C55 C56 111.1(8) .
C33 C56 C57 108.8(8) .
C33 C56 C55 100.2(8) .
C57 C56 C55 111.2(8) .
C33 C56 Cl17 113.2(7) .
C57 C56 Cl17 112.8(7) .
C55 C56 Cl17 110.0(6) .
C77 C57 C58 119.9(9) .
C77 C57 C56 122.0(9) .
C58 C57 C56 116.1(9) .
C59 C58 C57 120.5(9) .
C59 C58 C35 111.3(9) .
C57 C58 C35 124.6(9) .
C60 C59 C58 119.6(9) .
C60 C59 C37 122.2(9) .
C58 C59 C37 112.8(9) .
C59 C60 C78 120.8(9) .
C59 C60 C61 122.7(9) .
C78 C60 C61 111.7(9) .
C62 C61 C60 101.2(8) .
C62 C61 C39 113.1(8) .
C60 C61 C39 107.6(8) .
C62 C61 Cl18 111.3(7) .
C60 C61 Cl18 113.7(6) .
C39 C61 Cl18 109.8(6) .
C63 C62 C61 123.5(9) .
C63 C62 C79 121.9(10) .
C61 C62 C79 111.2(8) .
C62 C63 C64 124.2(9) .
C62 C63 C41 119.9(9) .
C64 C63 C41 111.4(8) .
C63 C64 C65 102.2(8) .
C63 C64 C81 113.2(8) .
C65 C64 C81 110.1(8) .
C63 C64 Cl19 112.0(6) .
C65 C64 Cl19 110.4(6) .
C81 C64 Cl19 108.9(7) .
C42 C65 C66 121.7(9) .
C42 C65 C64 110.1(9) .
C66 C65 C64 124.7(8) .
C83 C66 C65 118.5(8) .
C83 C66 C67 117.6(8) .
C65 C66 C67 119.8(9) .
C83 C66 C18B 120.8(9) .
C65 C66 C18B 102.9(8) .
C67 C66 C18B 63.7(7) .
C66 C67 C44 118.6(8) .
C66 C67 C68 119.0(8) .
C44 C67 C68 119.7(8) .
C66 C67 C18B 73.9(8) .
C44 C67 C18B 96.1(8) .
C68 C67 C18B 115.3(9) .
C69 C68 C47 122.9(10) .
C69 C68 C67 120.1(8) .
C47 C68 C67 115.5(9) .
C68 C69 C84 120.1(9) .
C68 C69 C70 121.1(10) .
C84 C69 C70 116.1(9) .
C69 C70 C71 105.2(8) .
C69 C70 C49 116.5(9) .
C71 C70 C49 100.9(9) .
C69 C70 Cl20 108.1(8) .
C71 C70 Cl20 113.6(7) .
C49 C70 Cl20 112.3(7) .
C51 C71 C72 119.0(9) .
C51 C71 C70 113.2(9) .
C72 C71 C70 121.0(10) .
C73 C72 C71 118.9(9) .
C73 C72 C85 121.1(9) .
C71 C72 C85 117.7(8) .
C53 C73 C72 119.3(9) .
C53 C73 C74 119.0(8) .
C72 C73 C74 120.5(9) .
C73 C74 C75 113.9(8) .
C73 C74 C87 110.8(8) .
C75 C74 C87 100.4(8) .
C73 C74 Cl21 109.8(7) .
C75 C74 Cl21 110.8(6) .
C87 C74 Cl21 110.9(7) .
C55 C75 C76 122.2(9) .
C55 C75 C74 122.3(9) .
C76 C75 C74 111.4(8) .
C77 C76 C75 113.5(8) .
C77 C76 C88 111.3(8) .
C75 C76 C88 100.8(7) .
C77 C76 Cl22 109.6(6) .
C75 C76 Cl22 111.5(6) .
C88 C76 Cl22 109.9(7) .
C57 C77 C78 117.8(9) .
C57 C77 C76 121.3(9) .
C78 C77 C76 118.7(9) .
C60 C78 C77 121.0(9) .
C60 C78 C79 110.6(8) .
C77 C78 C79 124.5(9) .
C80 C79 C78 110.5(8) .
C80 C79 C62 112.4(8) .
C78 C79 C62 100.3(8) .
C80 C79 Cl23 109.8(7) .
C78 C79 Cl23 111.4(6) .
C62 C79 Cl23 112.3(6) .
C81 C80 C88 117.2(9) .
C81 C80 C79 121.5(8) .
C88 C80 C79 119.4(9) .
C82 C81 C80 120.2(8) .
C82 C81 C64 116.3(8) .
C80 C81 C64 120.8(9) .
C81 C82 C86 121.8(8) .
C81 C82 C83 123.9(9) .
C86 C82 C83 106.2(8) .
C84 C83 C66 123.5(9) .
C84 C83 C82 108.7(8) .
C66 C83 C82 117.4(8) .
C83 C84 C69 119.3(9) .
C83 C84 C85 112.9(8) .
C69 C84 C85 122.8(8) .
C72 C85 C86 109.2(8) .
C72 C85 C84 106.4(8) .
C86 C85 C84 96.6(8) .
C72 C85 Cl24 115.2(8) .
C86 C85 Cl24 110.4(6) .
C84 C85 Cl24 117.4(6) .
C87 C86 C82 117.7(9) .
C87 C86 C85 123.3(8) .
C82 C86 C85 113.9(8) .
C86 C87 C88 121.0(9) .
C86 C87 C74 120.5(9) .
C88 C87 C74 112.3(8) .
C87 C88 C80 121.9(9) .
C87 C88 C76 110.5(8) .
C80 C88 C76 123.8(9) .
C25B Cl25 C3A 60.5(11) .
Cl25 C25B C3A 75.2(12) .
Cl25 C25B C4A 122.9(15) .
C3A C25B C4A 51.5(8) .
C26B Cl26 C6A 140.5(12) .
C36C Cl35 C36A 60.5(10) .
C36B Cl36 C37A 151.1(9) .
C36B Cl36 C36C 139.2(10) .
C37A Cl36 C36C 55.1(7) .
Cl35 C36C C36A 71.5(11) .
Cl35 C36C C37A 112.5(14) .
C36A C36C C37A 52.8(8) .
Cl35 C36C Cl36 107.5(12) .
C36A C36C Cl36 102.7(12) .
C37A C36C Cl36 59.9(8) .
Cl35 C36C C59A 144.5(14) .
C36A C36C C59A 73.1(9) .
C37A C36C C59A 41.2(6) .
Cl36 C36C C59A 80.7(8) .
C54A Cl40 C22B 85.8(6) .
C47B Cl47 C79A 111.4(8) .
C7A C1A C2A 126.9(9) .
C7A C1A CA1A 117.2(9) .
C2A C1A CA1A 114.9(9) .
C14A C2A C1A 121.4(9) .
C14A C2A C3A 110.0(9) .
C1A C2A C3A 128.1(9) .
C2A C3A C4A 106.0(8) .
C2A C3A C16A 102.0(8) .
C4A C3A C16A 104.9(8) .
C2A C3A C25B 144.3(12) .
C4A C3A C25B 74.5(10) .
C16A C3A C25B 112.5(11) .
C2A C3A Cl25 113.0(7) .
C4A C3A Cl25 115.6(7) .
C16A C3A Cl25 114.0(7) .
C25B C3A Cl25 44.2(9) .
C5A C4A C18A 118.8(10) .
C5A C4A C3A 127.3(9) .
C18A C4A C3A 108.2(8) .
C5A C4A C25B 107.2(10) .
C18A C4A C25B 127.0(10) .
C3A C4A C25B 54.0(8) .
C4A C5A C21A 118.7(9) .
C4A C5A C6A 127.7(10) .
C21A C5A C6A 107.5(8) .
C5A C6A C7A 110.4(8) .
C5A C6A C23A 105.8(8) .
C7A C6A C23A 100.7(8) .
C5A C6A Cl26 116.4(7) .
C7A C6A Cl26 110.5(7) .
C23A C6A Cl26 111.7(6) .
C1A C7A C8A 120.3(10) .
C1A C7A C6A 128.6(9) .
C8A C7A C6A 108.4(9) .
C9A C8A C7A 122.1(9) .
C9A C8A C24A 121.0(9) .
C7A C8A C24A 115.9(9) .
C8A C9A C10A 117.9(9) .
C8A C9A C27A 128.1(9) .
C10A C9A C27A 111.5(9) .
CA1A C10A C9A 122.5(9) .
CA1A C10A C29A 124.1(9) .
C9A C10A C29A 107.0(9) .
C10A CA1A C12A 116.1(9) .
C10A CA1A C1A 119.4(9) .
C12A CA1A C1A 122.6(9) .
C13A C12A CA1A 119.3(9) .
C13A C12A C31A 119.1(9) .
CA1A C12A C31A 119.6(9) .
C34A C13A C12A 122.1(9) .
C34A C13A C14A 119.2(9) .
C12A C13A C14A 117.2(9) .
C2A C14A C13A 123.7(9) .
C2A C14A C15A 112.5(9) .
C13A C14A C15A 123.7(9) .
C14A C15A C16A 102.2(8) .
C14A C15A C36A 114.7(8) .
C16A C15A C36A 111.2(9) .
C14A C15A Cl27 105.2(8) .
C16A C15A Cl27 112.2(7) .
C36A C15A Cl27 110.9(7) .
C15A C16A C17A 110.9(8) .
C15A C16A C3A 104.6(8) .
C17A C16A C3A 104.0(8) .
C15A C16A Cl28 114.2(7) .
C17A C16A Cl28 107.5(6) .
C3A C16A Cl28 115.2(7) .
C38A C17A C18A 123.2(9) .
C38A C17A C16A 127.5(9) .
C18A C17A C16A 107.0(8) .
C19A C18A C4A 123.9(9) .
C19A C18A C17A 118.6(8) .
C4A C18A C17A 112.5(9) .
C18A C19A C20A 116.5(8) .
C18A C19A C40A 117.7(9) .
C20A C19A C40A 122.1(9) .
C21A C20A C43A 118.3(9) .
C21A C20A C19A 117.9(9) .
C43A C20A C19A 118.4(8) .
C20A C21A C5A 123.9(9) .
C20A C21A C22A 120.0(9) .
C5A C21A C22A 110.9(9) .
C45A C22A C21A 119.3(9) .
C45A C22A C23A 126.3(9) .
C21A C22A C23A 110.0(9) .
C22A C23A C24A 113.0(8) .
C22A C23A C6A 99.5(7) .
C24A C23A C6A 107.7(8) .
C22A C23A Cl29 108.8(7) .
C24A C23A Cl29 114.9(7) .
C6A C23A Cl29 111.8(7) .
C8A C24A C23A 100.6(8) .
C8A C24A C25A 110.6(8) .
C23A C24A C25A 114.6(9) .
C8A C24A Cl30 107.3(7) .
C23A C24A Cl30 113.3(7) .
C25A C24A Cl30 109.9(7) .
C46A C25A C24A 111.4(8) .
C46A C25A C26A 100.5(8) .
C24A C25A C26A 118.9(9) .
C46A C25A Cl31 106.1(7) .
C24A C25A Cl31 107.2(7) .
C26A C25A Cl31 112.0(7) .
C27A C26A C25A 111.7(9) .
C27A C26A C48A 113.2(8) .
C25A C26A C48A 103.2(8) .
C27A C26A Cl32 108.4(7) .
C25A C26A Cl32 110.9(7) .
C48A C26A Cl32 109.4(7) .
C28A C27A C9A 99.2(8) .
C28A C27A C26A 115.7(9) .
C9A C27A C26A 115.1(9) .
C28A C27A Cl33 105.8(7) .
C9A C27A Cl33 105.1(8) .
C26A C27A Cl33 114.2(7) .
C50A C28A C29A 118.2(9) .
C50A C28A C27A 125.8(10) .
C29A C28A C27A 110.8(9) .
C30A C29A C28A 124.1(10) .
C30A C29A C10A 119.9(9) .
C28A C29A C10A 107.2(9) .
C29A C30A C31A 118.3(9) .
C29A C30A C52A 119.8(9) .
C31A C30A C52A 116.0(8) .
C32A C31A C30A 120.0(9) .
C32A C31A C12A 116.9(9) .
C30A C31A C12A 120.2(9) .
C33A C32A C31A 123.1(9) .
C33A C32A C54A 113.0(8) .
C31A C32A C54A 121.3(9) .
C32A C33A C34A 121.7(9) .
C32A C33A C56A 109.8(9) .
C34A C33A C56A 124.4(9) .
C33A C34A C13A 116.9(9) .
C33A C34A C35A 116.4(8) .
C13A C34A C35A 124.0(9) .
C58A C35A C34A 107.9(8) .
C58A C35A C36A 105.4(8) .
C34A C35A C36A 116.9(9) .
C58A C35A Cl34 110.4(7) .
C34A C35A Cl34 105.8(7) .
C36A C35A Cl34 110.3(7) .
C37A C36A C15A 119.1(9) .
C37A C36A C35A 105.3(9) .
C15A C36A C35A 113.7(9) .
C37A C36A C36C 65.5(9) .
C15A C36A C36C 150.6(12) .
C35A C36A C36C 90.7(10) .
C37A C36A Cl35 103.8(8) .
C15A C36A Cl35 106.1(7) .
C35A C36A Cl35 108.0(8) .
C36C C36A Cl35 48.1(8) .
C59A C37A C38A 110.5(9) .
C59A C37A C36A 104.5(8) .
C38A C37A C36A 115.8(9) .
C59A C37A C36C 87.1(9) .
C38A C37A C36C 161.7(11) .
C36A C37A C36C 61.7(9) .
C59A C37A Cl36 108.8(7) .
C38A C37A Cl36 103.2(7) .
C36A C37A Cl36 113.9(8) .
C36C C37A Cl36 65.0(8) .
C17A C38A C39A 119.5(9) .
C17A C38A C37A 119.5(10) .
C39A C38A C37A 120.3(9) .
C40A C39A C38A 120.5(9) .
C40A C39A C61A 118.7(9) .
C38A C39A C61A 119.9(8) .
C39A C40A C19A 119.5(9) .
C39A C40A C41A 121.4(9) .
C19A C40A C41A 118.1(9) .
C40A C41A C63A 114.6(9) .
C40A C41A C42A 110.2(7) .
C63A C41A C42A 99.4(8) .
C40A C41A Cl37 112.4(7) .
C63A C41A Cl37 109.3(6) .
C42A C41A Cl37 110.2(7) .
C65A C42A C43A 121.5(9) .
C65A C42A C41A 112.3(8) .
C43A C42A C41A 122.7(9) .
C42A C43A C20A 118.1(9) .
C42A C43A C44A 118.0(9) .
C20A C43A C44A 120.2(9) .
C45A C44A C43A 118.0(9) .
C45A C44A C67A 119.9(8) .
C43A C44A C67A 119.8(8) .
C22A C45A C44A 121.2(9) .
C22A C45A C46A 117.6(9) .
C44A C45A C46A 119.1(9) .
C47A C46A C45A 120.9(9) .
C47A C46A C25A 114.9(9) .
C45A C46A C25A 124.0(9) .
C46A C47A C68A 122.1(9) .
C46A C47A C48A 112.2(9) .
C68A C47A C48A 125.7(9) .
C47A C48A C49A 111.7(8) .
C47A C48A C26A 101.9(8) .
C49A C48A C26A 118.8(9) .
C47A C48A Cl38 103.7(7) .
C49A C48A Cl38 107.5(7) .
C26A C48A Cl38 112.3(7) .
C50A C49A C48A 111.0(8) .
C50A C49A C70A 101.9(8) .
C48A C49A C70A 115.2(8) .
C50A C49A Cl39 105.5(7) .
C48A C49A Cl39 110.2(6) .
C70A C49A Cl39 112.4(7) .
C28A C50A C51A 119.3(9) .
C28A C50A C49A 125.5(9) .
C51A C50A C49A 112.1(9) .
C71A C51A C52A 122.6(9) .
C71A C51A C50A 110.4(9) .
C52A C51A C50A 123.1(9) .
C53A C52A C51A 116.4(10) .
C53A C52A C30A 123.5(9) .
C51A C52A C30A 114.8(8) .
C73A C53A C52A 122.0(9) .
C73A C53A C54A 121.6(9) .
C52A C53A C54A 115.5(9) .
C55A C54A C32A 99.6(8) .
C55A C54A C53A 114.3(8) .
C32A C54A C53A 111.7(8) .
C55A C54A Cl40 112.5(7) .
C32A C54A Cl40 111.6(7) .
C53A C54A Cl40 107.2(6) .
C75A C55A C56A 124.2(9) .
C75A C55A C54A 120.9(9) .
C56A C55A C54A 110.8(8) .
C55A C56A C57A 115.7(8) .
C55A C56A C33A 101.7(8) .
C57A C56A C33A 107.6(8) .
C55A C56A Cl41 110.3(6) .
C57A C56A Cl41 108.7(7) .
C33A C56A Cl41 112.8(7) .
C58A C57A C77A 118.3(9) .
C58A C57A C56A 120.3(9) .
C77A C57A C56A 117.3(8) .
C57A C58A C59A 122.6(9) .
C57A C58A C35A 123.8(9) .
C59A C58A C35A 110.1(8) .
C60A C59A C58A 121.9(9) .
C60A C59A C37A 120.6(8) .
C58A C59A C37A 114.3(8) .
C60A C59A C36C 143.4(9) .
C58A C59A C36C 86.5(8) .
C37A C59A C36C 51.8(7) .
C59A C60A C78A 118.8(8) .
C59A C60A C61A 124.6(8) .
C78A C60A C61A 106.1(7) .
C62A C61A C39A 113.3(8) .
C62A C61A C60A 104.8(7) .
C39A C61A C60A 108.3(8) .
C62A C61A Cl42 110.7(7) .
C39A C61A Cl42 110.0(6) .
C60A C61A Cl42 109.5(6) .
C63A C62A C61A 122.6(8) .
C63A C62A C79A 122.7(9) .
C61A C62A C79A 111.3(8) .
C62A C63A C41A 120.6(10) .
C62A C63A C64A 122.7(8) .
C41A C63A C64A 112.9(8) .
C81A C64A C63A 111.9(8) .
C81A C64A C65A 113.7(8) .
C63A C64A C65A 100.5(8) .
C81A C64A Cl43 107.6(7) .
C63A C64A Cl43 112.2(6) .
C65A C64A Cl43 110.9(6) .
C42A C65A C66A 121.3(9) .
C42A C65A C64A 110.9(8) .
C66A C65A C64A 124.6(8) .
C65A C66A C67A 119.9(9) .
C65A C66A C83A 116.9(8) .
C67A C66A C83A 119.3(9) .
C66A C67A C68A 119.5(9) .
C66A C67A C44A 119.1(8) .
C68A C67A C44A 119.3(9) .
C47A C68A C69A 118.9(9) .
C47A C68A C67A 118.2(8) .
C69A C68A C67A 121.0(9) .
C84A C69A C68A 119.2(9) .
C84A C69A C70A 117.3(9) .
C68A C69A C70A 121.4(9) .
C69A C70A C71A 102.3(8) .
C69A C70A C49A 117.0(8) .
C71A C70A C49A 104.8(8) .
C69A C70A Cl44 107.4(7) .
C71A C70A Cl44 112.9(7) .
C49A C70A Cl44 112.1(6) .
C72A C71A C51A 118.7(9) .
C72A C71A C70A 126.1(10) .
C51A C71A C70A 109.2(9) .
C71A C72A C73A 119.8(10) .
C71A C72A C85A 116.0(9) .
C73A C72A C85A 121.2(9) .
C53A C73A C72A 119.4(9) .
C53A C73A C74A 120.7(8) .
C72A C73A C74A 118.4(9) .
C87A C74A C75A 104.8(8) .
C87A C74A C73A 109.7(7) .
C75A C74A C73A 109.7(8) .
C87A C74A Cl45 114.4(7) .
C75A C74A Cl45 111.7(6) .
C73A C74A Cl45 106.6(6) .
C55A C75A C74A 127.6(9) .
C55A C75A C76A 121.2(9) .
C74A C75A C76A 107.7(8) .
C77A C76A C88A 111.2(7) .
C77A C76A C75A 112.7(8) .
C88A C76A C75A 100.7(8) .
C77A C76A Cl46 109.7(6) .
C88A C76A Cl46 110.3(7) .
C75A C76A Cl46 111.9(6) .
C78A C77A C57A 118.1(8) .
C78A C77A C76A 117.8(8) .
C57A C77A C76A 122.6(8) .
C77A C78A C60A 120.1(8) .
C77A C78A C79A 124.7(8) .
C60A C78A C79A 112.7(7) .
C78A C79A C62A 99.8(7) .
C78A C79A C80A 111.2(7) .
C62A C79A C80A 112.3(8) .
C78A C79A Cl47 110.3(6) .
C62A C79A Cl47 111.3(6) .
C80A C79A Cl47 111.4(6) .
C81A C80A C88A 122.4(9) .
C81A C80A C79A 118.5(8) .
C88A C80A C79A 117.3(8) .
C80A C81A C64A 126.2(9) .
C80A C81A C82A 116.4(8) .
C64A C81A C82A 113.0(8) .
C86A C82A C83A 109.0(8) .
C86A C82A C81A 120.5(8) .
C83A C82A C81A 124.4(8) .
C66A C83A C84A 119.5(9) .
C66A C83A C82A 117.7(9) .
C84A C83A C82A 108.5(8) .
C66A C83A Cl48 104.6(7) .
C84A C83A Cl48 104.8(7) .
C82A C83A Cl48 98.4(7) .
C69A C84A C83A 121.1(9) .
C69A C84A C85A 123.1(9) .
C83A C84A C85A 108.5(8) .
C72A C85A C86A 111.6(8) .
C72A C85A C84A 109.1(8) .
C86A C85A C84A 101.9(7) .
C72A C85A Cl49 111.5(6) .
C86A C85A Cl49 108.5(7) .
C84A C85A Cl49 113.9(7) .
C87A C86A C82A 119.4(9) .
C87A C86A C85A 122.5(9) .
C82A C86A C85A 111.1(8) .
C86A C87A C88A 120.1(9) .
C86A C87A C74A 123.9(9) .
C88A C87A C74A 111.5(9) .
C80A C88A C87A 120.7(8) .
C80A C88A C76A 125.7(8) .
C87A C88A C76A 109.8(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Cl1A 0.86(2) .
Cl1 C3 1.785(11) .
Cl1A C3 1.16(2) .
Cl1A C4 1.96(3) .
Cl2 C6 1.784(10) .
Cl3 C15 1.848(12) .
Cl4 C16 1.785(10) .
Cl5 C23 1.799(10) .
Cl6 C24 1.785(11) .
Cl7 C25 1.820(9) .
Cl8 C26 1.782(10) .
Cl9 C27 1.834(11) .
Cl9 Cl9B 1.910(19) .
Cl10 C35 1.868(13) .
Cl11 C11B 1.51(2) .
Cl11 C36 1.942(16) .
Cl12 C37 1.830(11) .
Cl13 C13B 1.205(18) .
Cl13 C41 1.826(9) .
Cl14 C48 1.791(10) .
Cl15 C49 1.798(10) .
Cl16 C54 1.832(9) .
Cl17 C56 1.810(10) .
Cl18 C61 1.820(9) .
Cl18 C18B 2.13(2) 2_655
C18B C67 1.89(2) .
C18B C66 2.03(2) .
C18B Cl18 2.13(2) 2_645
Cl19 C64 1.828(10) .
Cl20 C70 1.801(11) .
Cl20 C20B 2.006(19) .
Cl21 C74 1.814(10) .
Cl22 C76 1.825(9) .
Cl22 C22B 2.10(2) .
C22B Cl40 2.20(2) .
Cl23 C79 1.810(9) .
Cl24 C85 1.765(12) .
C1 C11 1.443(14) .
C1 C2 1.445(15) .
C1 C7 1.533(14) .
C2 C14 1.394(14) .
C2 C3 1.524(14) .
C3 C4 1.546(14) .
C3 C16 1.584(14) .
C4 C5 1.349(15) .
C4 C18 1.431(15) .
C5 C21 1.427(15) .
C5 C6 1.524(15) .
C6 C7 1.494(13) .
C6 C23 1.606(15) .
C7 C8 1.296(15) .
C8 C9 1.368(15) .
C8 C24 1.518(14) .
C9 C10 1.377(14) .
C9 C27 1.515(16) .
C10 C29 1.380(16) .
C10 C11 1.423(15) .
C11 C12 1.469(14) .
C12 C31 1.427(14) .
C12 C13 1.429(15) .
C13 C34 1.367(14) .
C13 C14 1.440(13) .
C14 C15 1.485(14) .
C15 C36 1.527(16) .
C15 C16 1.534(13) .
C16 C17 1.497(15) .
C17 C38 1.384(14) .
C17 C18 1.403(14) .
C18 C19 1.392(15) .
C19 C40 1.399(14) .
C19 C20 1.469(14) .
C20 C21 1.392(14) .
C20 C43 1.434(14) .
C21 C22 1.406(14) .
C22 C45 1.343(15) .
C22 C23 1.500(15) .
C23 C24 1.563(16) .
C24 C25 1.572(16) .
C25 C46 1.491(13) .
C25 C26 1.594(14) .
C26 C27 1.616(15) .
C26 C48 1.648(16) .
C27 C28 1.499(15) .
C28 C50 1.329(16) .
C28 C29 1.487(15) .
C29 C30 1.415(14) .
C30 C52 1.454(15) .
C30 C31 1.459(14) .
C31 C32 1.405(14) .
C32 C33 1.371(14) .
C32 C54 1.523(14) .
C33 C34 1.422(14) .
C33 C56 1.507(14) .
C34 C35 1.485(15) .
C35 C58 1.486(15) .
C35 C36 1.566(15) .
C36 C37 1.572(16) .
C37 C38 1.503(13) .
C37 C59 1.504(14) .
C38 C39 1.411(15) .
C39 C40 1.404(14) .
C39 C61 1.541(13) .
C40 C41 1.494(15) .
C41 C42 1.506(13) .
C41 C63 1.539(13) .
C42 C65 1.372(14) .
C42 C43 1.412(13) .
C43 C44 1.427(13) .
C44 C67 1.449(14) .
C44 C45 1.497(14) .
C45 C46 1.387(14) .
C46 C47 1.346(14) .
C47 C68 1.408(14) .
C47 C48 1.496(13) .
C48 C49 1.565(15) .
C49 C50 1.480(14) .
C49 C70 1.603(16) .
C50 C51 1.437(14) .
C51 C71 1.296(16) .
C51 C52 1.418(15) .
C52 C53 1.417(14) .
C53 C73 1.394(15) .
C53 C54 1.496(13) .
C54 C55 1.499(14) .
C55 C75 1.318(14) .
C55 C56 1.538(14) .
C56 C57 1.509(13) .
C57 C77 1.393(14) .
C57 C58 1.415(14) .
C58 C59 1.384(13) .
C59 C60 1.358(15) .
C60 C78 1.390(14) .
C60 C61 1.509(12) .
C61 C62 1.492(15) .
C62 C63 1.335(14) .
C62 C79 1.520(13) .
C63 C64 1.474(14) .
C64 C65 1.516(13) .
C64 C81 1.523(12) .
C65 C66 1.404(13) .
C66 C83 1.396(13) .
C66 C67 1.422(13) .
C67 C68 1.484(13) .
C68 C69 1.364(15) .
C69 C84 1.424(14) .
C69 C70 1.522(14) .
C70 C71 1.550(13) .
C71 C72 1.444(15) .
C72 C73 1.422(13) .
C72 C85 1.533(13) .
C73 C74 1.519(14) .
C74 C75 1.519(14) .
C74 C87 1.523(13) .
C75 C76 1.508(13) .
C76 C77 1.501(13) .
C76 C88 1.523(13) .
C77 C78 1.409(13) .
C78 C79 1.511(14) .
C79 C80 1.509(14) .
C80 C81 1.396(14) .
C80 C88 1.396(13) .
C81 C82 1.394(14) .
C82 C86 1.395(13) .
C82 C83 1.485(13) .
C83 C84 1.387(13) .
C84 C85 1.555(13) .
C85 C86 1.553(14) .
C86 C87 1.371(14) .
C87 C88 1.385(14) .
Cl25 C25B 1.27(2) .
Cl25 C3A 1.762(10) .
C25B C3A 1.59(2) .
C25B C4A 1.89(3) .
Cl26 C26B 0.94(2) .
Cl26 C6A 1.787(10) .
Cl27 C15A 1.760(11) .
Cl28 C16A 1.775(10) .
Cl29 C23A 1.785(9) .
Cl30 C24A 1.795(10) .
Cl31 C25A 1.797(10) .
Cl32 C26A 1.783(10) .
Cl33 C27A 1.826(10) .
Cl34 C35A 1.837(11) .
Cl35 C36C 1.47(2) .
Cl35 C36A 1.870(13) .
Cl36 C36B 1.351(18) .
Cl36 C37A 1.869(11) .
Cl36 C36C 1.96(2) .
C36C C36A 1.72(3) .
C36C C37A 1.77(2) .
C36C C59A 2.25(2) .
Cl37 C41A 1.840(9) .
Cl38 C48A 1.811(10) .
Cl39 C49A 1.799(9) .
Cl40 C54A 1.830(10) .
Cl41 C56A 1.834(9) .
Cl42 C61A 1.837(9) .
Cl43 C64A 1.826(10) .
Cl44 C70A 1.797(11) .
Cl45 C74A 1.821(9) .
Cl46 C76A 1.824(9) .
Cl47 C47B 1.295(17) .
Cl47 C79A 1.817(9) .
Cl48 C83A 1.990(13) .
Cl49 C85A 1.833(10) .
C1A C7A 1.413(14) .
C1A C2A 1.451(14) .
C1A CA1A 1.458(14) .
C2A C14A 1.374(14) .
C2A C3A 1.522(14) .
C3A C4A 1.534(15) .
C3A C16A 1.584(14) .
C4A C5A 1.351(14) .
C4A C18A 1.426(13) .
C5A C21A 1.422(14) .
C5A C6A 1.511(13) .
C6A C7A 1.542(14) .
C6A C23A 1.610(15) .
C7A C8A 1.415(14) .
C8A C9A 1.353(14) .
C8A C24A 1.485(14) .
C9A C10A 1.429(14) .
C9A C27A 1.504(15) .
C10A CA1A 1.364(14) .
C10A C29A 1.439(14) .
CA1A C12A 1.434(14) .
C12A C13A 1.429(14) .
C12A C31A 1.440(14) .
C13A C34A 1.413(13) .
C13A C14A 1.430(14) .
C14A C15A 1.478(13) .
C15A C16A 1.540(13) .
C15A C36A 1.591(16) .
C16A C17A 1.546(14) .
C17A C38A 1.271(14) .
C17A C18A 1.458(13) .
C18A C19A 1.420(14) .
C19A C20A 1.429(14) .
C19A C40A 1.437(13) .
C20A C21A 1.407(14) .
C20A C43A 1.426(14) .
C21A C22A 1.425(14) .
C22A C45A 1.379(14) .
C22A C23A 1.516(14) .
C23A C24A 1.552(14) .
C24A C25A 1.586(16) .
C25A C46A 1.499(14) .
C25A C26A 1.621(15) .
C26A C27A 1.609(15) .
C26A C48A 1.623(16) .
C27A C28A 1.494(14) .
C28A C50A 1.342(15) .
C28A C29A 1.437(14) .
C29A C30A 1.342(14) .
C30A C31A 1.440(14) .
C30A C52A 1.459(15) .
C31A C32A 1.411(14) .
C32A C33A 1.369(14) .
C32A C54A 1.508(14) .
C33A C34A 1.412(14) .
C33A C56A 1.510(14) .
C34A C35A 1.504(14) .
C35A C58A 1.482(14) .
C35A C36A 1.610(15) .
C36A C37A 1.552(15) .
C37A C59A 1.486(14) .
C37A C38A 1.490(14) .
C38A C39A 1.450(14) .
C39A C40A 1.397(13) .
C39A C61A 1.522(13) .
C40A C41A 1.459(16) .
C41A C63A 1.498(12) .
C41A C42A 1.541(15) .
C42A C65A 1.367(14) .
C42A C43A 1.410(13) .
C43A C44A 1.432(13) .
C44A C45A 1.408(13) .
C44A C67A 1.433(13) .
C45A C46A 1.430(13) .
C46A C47A 1.346(14) .
C47A C68A 1.424(14) .
C47A C48A 1.494(13) .
C48A C49A 1.550(13) .
C49A C50A 1.491(14) .
C49A C70A 1.615(15) .
C50A C51A 1.439(14) .
C51A C71A 1.406(15) .
C51A C52A 1.424(14) .
C52A C53A 1.401(14) .
C53A C73A 1.388(15) .
C53A C54A 1.515(14) .
C54A C55A 1.501(13) .
C55A C75A 1.310(14) .
C55A C56A 1.500(14) .
C56A C57A 1.504(13) .
C57A C58A 1.365(14) .
C57A C77A 1.440(14) .
C58A C59A 1.393(13) .
C59A C60A 1.320(13) .
C60A C78A 1.450(12) .
C60A C61A 1.530(12) .
C61A C62A 1.476(14) .
C62A C63A 1.331(13) .
C62A C79A 1.518(12) .
C63A C64A 1.498(14) .
C64A C81A 1.473(12) .
C64A C65A 1.530(12) .
C65A C66A 1.402(13) .
C66A C67A 1.404(13) .
C66A C83A 1.420(13) .
C67A C68A 1.430(13) .
C68A C69A 1.428(13) .
C69A C84A 1.355(15) .
C69A C70A 1.529(14) .
C70A C71A 1.532(14) .
C71A C72A 1.381(14) .
C72A C73A 1.437(13) .
C72A C85A 1.493(15) .
C73A C74A 1.591(14) .
C74A C87A 1.425(14) .
C74A C75A 1.493(13) .
C75A C76A 1.531(13) .
C76A C77A 1.502(13) .
C76A C88A 1.506(13) .
C77A C78A 1.420(12) .
C78A C79A 1.502(13) .
C79A C80A 1.520(13) .
C80A C81A 1.356(12) .
C80A C88A 1.395(13) .
C81A C82A 1.491(14) .
C82A C86A 1.402(13) .
C82A C83A 1.465(14) .
C83A C84A 1.454(14) .
C84A C85A 1.544(13) .
C85A C86A 1.524(13) .
C86A C87A 1.374(14) .
C87A C88A 1.406(14) .
