#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:16:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178776 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/30/4103025.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_4103025
loop_
_publ_author_name
'Zuo Xiao'
'Yutaka Matsuo'
'Eiichi Nakamura'
_publ_contact_author             'MATSUO, Yutaka'
_publ_contact_author_email       matsuo@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 Copper-Catalyzed Formal [4 + 2] Annulation between Alkyne and Fullerene
 Bromide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12234
_journal_page_last               12236
_journal_paper_doi               10.1021/ja1056399
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C101 H34 Cl1 O1 S2'
_chemical_formula_sum            'C101 H34 Cl O S2'
_chemical_formula_weight         1362.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-06-06T18:49:34-00:00
_cell_angle_alpha                90
_cell_angle_beta                 129.4760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.7585(6)
_cell_length_b                   17.8536(4)
_cell_length_c                   25.6731(5)
_cell_measurement_reflns_used    69339
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      50.7
_cell_measurement_theta_min      2.74
_cell_measurement_wavelength     1.5418
_cell_volume                     12297.6(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69339
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5576
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         11254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1547P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.2643
_reflns_number_gt                6973
_reflns_number_total             11254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1056399_si_002.cif
_cod_data_source_block           annulationOMe
_cod_original_cell_volume        12297.6(4)
_cod_database_code               4103025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16395(11) 0.07303(17) 0.06933(16) 0.0366(7) Uani 1 1 d . A 1
C2 C 0.12442(12) 0.07016(17) -0.00850(16) 0.0379(8) Uani 1 1 d . A 1
C3 C 0.14602(11) 0.04814(17) -0.03455(16) 0.0368(7) Uani 1 1 d . A 1
C4 C 0.19639(11) 0.02076(17) 0.02062(16) 0.0367(7) Uani 1 1 d . A 1
C5 C 0.20529(11) 0.02722(17) 0.07922(16) 0.0350(7) Uani 1 1 d . A 1
C6 C 0.14583(12) 0.04548(18) 0.10833(16) 0.0382(8) Uani 1 1 d . A 1
C7 C 0.06871(12) 0.07534(18) -0.04811(16) 0.0379(8) Uani 1 1 d . A 1
C8 C 0.11877(12) 0.03038(18) -0.10833(15) 0.0386(8) Uani 1 1 d . A 1
C9 C 0.22650(12) -0.02593(18) 0.00839(16) 0.0384(8) Uani 1 1 d . A 1
C10 C 0.24382(12) -0.01726(18) 0.14157(16) 0.0386(8) Uani 1 1 d . A 1
C11 C 0.09235(12) 0.01557(17) 0.06014(16) 0.0372(7) Uani 1 1 d . A 1
C12 C 0.05766(11) 0.02970(18) -0.00781(16) 0.0379(8) Uani 1 1 d . A 1
C13 C 0.04413(11) 0.02403(17) -0.11021(16) 0.0385(8) Uani 1 1 d . A 1
C14 C 0.06663(12) 0.00345(18) -0.13677(16) 0.0384(8) Uani 1 1 d . A 1
C15 C 0.14140(12) -0.04312(18) -0.10980(16) 0.0396(8) Uani 1 1 d . A 1
C16 C 0.18898(12) -0.06778(18) -0.05870(16) 0.0394(8) Uani 1 1 d . A 1
C17 C 0.24728(11) -0.09118(19) 0.05852(17) 0.0393(8) Uani 1 1 d . A 1
C18 C 0.25550(11) -0.08735(18) 0.11838(16) 0.0382(8) Uani 1 1 d . A 1
C19 C 0.21645(12) -0.05395(18) 0.16389(15) 0.0384(8) Uani 1 1 d . A 1
C20 C 0.17338(12) -0.02657(17) 0.14805(16) 0.0376(7) Uani 1 1 d . A 1
C21 C 0.08900(12) -0.05238(18) 0.08739(16) 0.0386(8) Uani 1 1 d . A 1
C22 C 0.01938(11) -0.02491(18) -0.05113(17) 0.0396(8) Uani 1 1 d . A 1
C23 C 0.01129(11) -0.02848(18) -0.11317(16) 0.0398(8) Uani 1 1 d . A 1
C24 C 0.05658(12) -0.06837(18) -0.16777(15) 0.0389(8) Uani 1 1 d . A 1
C25 C 0.10209(12) -0.09685(19) -0.15195(16) 0.0399(8) Uani 1 1 d . A 1
C26 C 0.19859(12) -0.14643(18) -0.04811(17) 0.0409(8) Uani 1 1 d . A 1
C27 C 0.23374(11) -0.16072(19) 0.02346(17) 0.0413(8) Uani 1 1 d . A 1
C28 C 0.24930(11) -0.15341(18) 0.14392(16) 0.0396(8) Uani 1 1 d . A 1
C29 C 0.22565(12) -0.13327(18) 0.17231(16) 0.0396(8) Uani 1 1 d . A 1
C30 C 0.13855(12) -0.07809(18) 0.14113(16) 0.0379(7) Uani 1 1 d . A 1
C31 C 0.05019(12) -0.10306(19) 0.04667(17) 0.0397(8) Uani 1 1 d . A 1
C32 C 0.01477(11) -0.08945(19) -0.02471(17) 0.0405(8) Uani 1 1 d . A 1
C33 C -0.00094(11) -0.09730(19) -0.14685(16) 0.0419(8) Uani 1 1 d . A 1
C34 C 0.02276(12) -0.11768(19) -0.17444(16) 0.0410(8) Uani 1 1 d . A 1
C35 C 0.11157(12) -0.17375(19) -0.14394(16) 0.0406(8) Uani 1 1 d . A 1
C36 C 0.16092(13) -0.19916(19) -0.09112(18) 0.0438(8) Uani 1 1 d . A 1
C37 C 0.23074(12) -0.22662(18) 0.05010(18) 0.0428(8) Uani 1 1 d . A 1
C38 C 0.23857(12) -0.22284(19) 0.11195(17) 0.0434(8) Uani 1 1 d . A 1
C39 C 0.19309(12) -0.18258(19) 0.16872(16) 0.0414(8) Uani 1 1 d . A 1
C40 C 0.14829(12) -0.15409(19) 0.15285(16) 0.0407(8) Uani 1 1 d . A 1
C41 C 0.06034(12) -0.18291(19) 0.05734(17) 0.0418(8) Uani 1 1 d . A 1
C42 C 0.00240(12) -0.16085(19) -0.05897(17) 0.0421(8) Uani 1 1 d . A 1
C43 C -0.00482(11) -0.16502(19) -0.11836(17) 0.0437(8) Uani 1 1 d . A 1
C44 C 0.03299(13) -0.19720(19) -0.16498(16) 0.0428(8) Uani 1 1 d . A 1
C45 C 0.07647(13) -0.22505(18) -0.15000(16) 0.0418(8) Uani 1 1 d . A 1
C46 C 0.15734(13) -0.26706(18) -0.06270(18) 0.0440(8) Uani 1 1 d . A 1
C47 C 0.19119(12) -0.27994(18) 0.00605(18) 0.0433(8) Uani 1 1 d . A 1
C48 C 0.20386(13) -0.27386(18) 0.10692(18) 0.0454(9) Uani 1 1 d . A 1
C49 C 0.18163(13) -0.25425(19) 0.13508(17) 0.0443(8) Uani 1 1 d . A 1
C50 C 0.10833(13) -0.20795(19) 0.10929(18) 0.0442(8) Uani 1 1 d . A 1
C51 C 0.03135(12) -0.21847(19) -0.00803(17) 0.0432(8) Uani 1 1 d . A 1
C52 C 0.01571(12) -0.22626(19) -0.13015(17) 0.0449(8) Uani 1 1 d . A 1
C53 C 0.10474(13) -0.28226(19) -0.09969(18) 0.0452(9) Uani 1 1 d . A 1
C54 C 0.17482(13) -0.30912(18) 0.04126(18) 0.0457(9) Uani 1 1 d . A 1
C55 C 0.12949(13) -0.26937(18) 0.09824(18) 0.0438(8) Uani 1 1 d . A 1
C56 C 0.05081(13) -0.27773(19) -0.01920(18) 0.0451(9) Uani 1 1 d . A 1
C57 C 0.04315(13) -0.28235(18) -0.08146(18) 0.0444(8) Uani 1 1 d . A 1
C58 C 0.08850(13) -0.31057(18) -0.06607(18) 0.0457(9) Uani 1 1 d . A 1
C59 C 0.12403(13) -0.32428(19) 0.00608(18) 0.0476(9) Uani 1 1 d . A 1
C60 C 0.10070(13) -0.30438(18) 0.03459(18) 0.0447(8) Uani 1 1 d . A 1
C61 C 0.18348(12) 0.15320(18) 0.08628(16) 0.0416(8) Uani 1 1 d . A 1
H61 H 0.1938 0.1729 0.0626 0.05 Uiso 1 1 calc R A 1
C62 C 0.18762(12) 0.19867(19) 0.13083(17) 0.0444(8) Uani 1 1 d . A 1
C63 C 0.17096(12) 0.17412(19) 0.16812(17) 0.0436(8) Uani 1 1 d . A 1
C64 C 0.14929(12) 0.10397(18) 0.15626(16) 0.0410(8) Uani 1 1 d . A 1
C65 C 0.13094(14) 0.0843(2) 0.18945(18) 0.0498(9) Uani 1 1 d . A 1
H65 H 0.1158 0.0366 0.1809 0.06 Uiso 1 1 calc R A 1
C66 C 0.13411(13) 0.1318(2) 0.23397(18) 0.0519(9) Uani 1 1 d . A 1
H66 H 0.1212 0.1172 0.2558 0.062 Uiso 1 1 calc R A 1
C67 C 0.15639(13) 0.2016(2) 0.24695(18) 0.0533(10) Uani 1 1 d . A 1
H67 H 0.1589 0.2351 0.2778 0.064 Uiso 1 1 calc R A 1
C68 C 0.17461(14) 0.2215(2) 0.21484(18) 0.0520(10) Uani 1 1 d . A 1
H68 H 0.1903 0.2689 0.2244 0.062 Uiso 1 1 calc R A 1
C69 C 0.20904(15) 0.2754(2) 0.14103(18) 0.0528(10) Uani 1 1 d . A 1
C70 C 0.1805(2) 0.3383(2) 0.1249(2) 0.0744(13) Uani 1 1 d . A 1
H70 H 0.1473 0.3349 0.1092 0.089 Uiso 1 1 calc R A 1
C71 C 0.2039(2) 0.4117(2) 0.1333(2) 0.0829(16) Uani 1 1 d . A 1
H71 H 0.186 0.4571 0.1228 0.099 Uiso 1 1 calc R A 1
C72 C 0.25203(18) 0.4124(3) 0.1567(2) 0.0690(12) Uani 1 1 d . A 1
C73 C 0.2781(2) 0.3539(3) 0.1718(2) 0.0800(14) Uani 1 1 d . A 1
H73 H 0.3113 0.3579 0.188 0.096 Uiso 1 1 calc R A 1
C74 C 0.25754(16) 0.2847(2) 0.1644(2) 0.0634(11) Uani 1 1 d . A 1
H74 H 0.2773 0.2413 0.1756 0.076 Uiso 1 1 calc R A 1
C75 C 0.2477(2) 0.5437(3) 0.1415(2) 0.0944(18) Uani 1 1 d . A 1
H75A H 0.2677 0.5876 0.1492 0.142 Uiso 1 1 calc R A 1
H75B H 0.2348 0.5501 0.1658 0.142 Uiso 1 1 calc R A 1
H75C H 0.2198 0.5386 0.0931 0.142 Uiso 1 1 calc R A 1
C76 C 0.05027(12) 0.15659(18) -0.06437(17) 0.0408(8) Uani 1 1 d . A 1
C77 C 0.05602(13) 0.2011(2) -0.01517(19) 0.0507(9) Uani 1 1 d . A 1
H77 H 0.0687 0.1798 0.027 0.061 Uiso 1 1 calc R A 1
C78 C 0.04329(15) 0.2764(2) -0.0274(2) 0.0586(10) Uani 1 1 d . A 1
H78 H 0.0472 0.3064 0.0062 0.07 Uiso 1 1 calc R A 1
C79 C 0.02494(15) 0.3078(2) -0.0884(2) 0.0661(12) Uani 1 1 d . A 1
H79 H 0.0163 0.3594 -0.0967 0.079 Uiso 1 1 calc R A 1
C80 C 0.01923(18) 0.2650(2) -0.1364(2) 0.0784(14) Uani 1 1 d . A 1
H80 H 0.0064 0.2867 -0.1784 0.094 Uiso 1 1 calc R A 1
C81 C 0.03207(15) 0.1890(2) -0.1247(2) 0.0602(11) Uani 1 1 d . A 1
H81 H 0.0282 0.1597 -0.1587 0.072 Uiso 1 1 calc R A 1
C82 C 0.11601(12) 0.09299(19) -0.15120(17) 0.0425(8) Uani 1 1 d . A 1
C83 C 0.09631(13) 0.0775(2) -0.21669(17) 0.0480(9) Uani 1 1 d . A 1
H83 H 0.0871 0.0276 -0.233 0.058 Uiso 1 1 calc R A 1
C84 C 0.08970(16) 0.1336(2) -0.2591(2) 0.0616(11) Uani 1 1 d . A 1
H84 H 0.0757 0.1222 -0.3042 0.074 Uiso 1 1 calc R A 1
C85 C 0.10363(19) 0.2063(2) -0.2354(2) 0.0773(14) Uani 1 1 d . A 1
H85 H 0.0997 0.2448 -0.264 0.093 Uiso 1 1 calc R A 1
C86 C 0.12333(19) 0.2227(2) -0.1698(2) 0.0766(14) Uani 1 1 d . A 1
H86 H 0.1325 0.2727 -0.1536 0.092 Uiso 1 1 calc R A 1
C87 C 0.12961(15) 0.1663(2) -0.1278(2) 0.0590(10) Uani 1 1 d . A 1
H87 H 0.1433 0.1778 -0.0829 0.071 Uiso 1 1 calc R A 1
C88 C 0.26687(12) 0.01907(19) 0.01410(16) 0.0411(8) Uani 1 1 d . A 1
C89 C 0.31099(14) -0.0147(2) 0.0371(2) 0.0601(11) Uani 1 1 d . A 1
H89 H 0.3156 -0.0668 0.0471 0.072 Uiso 1 1 calc R A 1
C90 C 0.34843(16) 0.0262(3) 0.0456(2) 0.0727(13) Uani 1 1 d . A 1
H90 H 0.3785 0.0022 0.0613 0.087 Uiso 1 1 calc R A 1
C91 C 0.34225(16) 0.1020(3) 0.0314(2) 0.0675(12) Uani 1 1 d . A 1
H91 H 0.3681 0.1304 0.0378 0.081 Uiso 1 1 calc R A 1
C92 C 0.29899(16) 0.1352(3) 0.0081(2) 0.0681(12) Uani 1 1 d . A 1
H92 H 0.2943 0.1871 -0.0024 0.082 Uiso 1 1 calc R A 1
C93 C 0.26163(15) 0.0942(2) -0.0006(2) 0.0588(10) Uani 1 1 d . A 1
H93 H 0.2315 0.1186 -0.0173 0.071 Uiso 1 1 calc R A 1
C94 C 0.29096(12) 0.02717(18) 0.19808(16) 0.0389(8) Uani 1 1 d . A 1
C95 C 0.32158(13) 0.0584(2) 0.18703(19) 0.0531(9) Uani 1 1 d . A 1
H95 H 0.3133 0.0532 0.1441 0.064 Uiso 1 1 calc R A 1
C96 C 0.36382(13) 0.0968(2) 0.23741(19) 0.0542(10) Uani 1 1 d . A 1
H96 H 0.3847 0.1175 0.2292 0.065 Uiso 1 1 calc R A 1
C97 C 0.37623(14) 0.1057(2) 0.30006(18) 0.0515(9) Uani 1 1 d . A 1
H97 H 0.4053 0.1327 0.3348 0.062 Uiso 1 1 calc R A 1
C98 C 0.34605(15) 0.0751(2) 0.31113(19) 0.0582(10) Uani 1 1 d . A 1
H98 H 0.3541 0.0808 0.3539 0.07 Uiso 1 1 calc R A 1
C99 C 0.30366(13) 0.0358(2) 0.26037(18) 0.0521(9) Uani 1 1 d . A 1
H99 H 0.2831 0.0145 0.2689 0.063 Uiso 1 1 calc R A 1
O O 0.27583(13) 0.4830(2) 0.16367(17) 0.0948(11) Uani 1 1 d . A 1
C101 C 0.0216(2) 0.5261(3) 0.0174(3) 0.109(2) Uani 1 1 d . . 2
H10A H 0.0398 0.5257 0.0666 0.131 Uiso 1 1 calc R . 2
H10B H 0.0099 0.5778 0.0006 0.131 Uiso 1 1 calc R . 2
Cl1 Cl 0.06196(7) 0.49581(9) 0.00044(10) 0.1297(7) Uani 1 1 d . B 2
C201 C -0.1054(7) 0.6127(9) -0.2146(10) 0.128(6) Uiso 0.5 1 d P C 3
S1 S -0.0743(2) 0.6312(4) -0.1361(3) 0.174(2) Uiso 0.5 1 d P C 3
S2 S -0.1134(3) 0.6247(4) -0.2953(4) 0.193(2) Uiso 0.5 1 d P C 3
C102 C -0.0211(15) 0.436(2) -0.274(2) 0.175(17) Uiso 0.25 1 d P . 4
C103 C -0.016(3) 0.563(3) -0.250(4) 0.27(3) Uiso 0.25 1 d P . 4
C104 C -0.0811(11) 0.6196(14) -0.2049(14) 0.087(7) Uiso 0.25 1 d P D 4
C105 C -0.0856(8) 0.6457(10) -0.2503(11) 0.064(5) Uiso 0.25 1 d P D 4
Cl2 Cl -0.0507(6) 0.5752(9) -0.1752(8) 0.208(5) Uiso 0.2 1 d P D 4
Cl3 Cl -0.0082(11) 0.4694(13) -0.2320(14) 0.274(11) Uiso 0.2 1 d P . 4
Cl4 Cl -0.0625(8) 0.6135(12) -0.2414(10) 0.216(7) Uiso 0.2 1 d P D 4
Cl5 Cl -0.0509(11) 0.5688(17) -0.2629(15) 0.303(12) Uiso 0.2 1 d P . 4
Cl6 Cl -0.0958(7) 0.6066(9) -0.1721(11) 0.100(5) Uiso 0.1 1 d P D 4
Cl7 Cl -0.0567(12) 0.5747(19) -0.0910(17) 0.224(12) Uiso 0.1 1 d P D 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_1
_geom_angle_site_symmetry_3
C61 C1 C5 104.7(2) . .
C61 C1 C2 105.6(3) . .
C5 C1 C2 99.6(2) . .
C61 C1 C6 113.6(3) . .
C5 C1 C6 116.4(3) . .
C2 C1 C6 115.4(3) . .
C3 C2 C7 124.4(3) . .
C3 C2 C1 109.5(3) . .
C7 C2 C1 124.9(3) . .
C2 C3 C4 108.6(3) . .
C2 C3 C8 125.4(3) . .
C4 C3 C8 123.3(3) . .
C5 C4 C3 109.8(3) . .
C5 C4 C9 125.8(3) . .
C3 C4 C9 122.6(3) . .
C4 C5 C10 124.4(3) . .
C4 C5 C1 109.8(3) . .
C10 C5 C1 124.5(3) . .
C11 C6 C20 99.7(2) . .
C11 C6 C64 108.4(3) . .
C20 C6 C64 109.5(3) . .
C11 C6 C1 111.6(3) . .
C20 C6 C1 110.7(3) . .
C64 C6 C1 115.8(3) . .
C2 C7 C76 112.1(3) . .
C2 C7 C13 106.8(3) . .
C76 C7 C13 114.8(3) . .
C2 C7 C12 105.9(2) . .
C76 C7 C12 116.3(3) . .
C13 C7 C12 99.7(3) . .
C3 C8 C82 116.7(3) . .
C3 C8 C14 105.7(2) . .
C82 C8 C14 111.8(3) . .
C3 C8 C15 106.5(3) . .
C82 C8 C15 113.8(3) . .
C14 C8 C15 100.8(3) . .
C4 C9 C17 105.2(3) . .
C4 C9 C16 107.0(2) . .
C17 C9 C16 100.5(3) . .
C4 C9 C88 113.6(3) . .
C17 C9 C88 113.7(3) . .
C16 C9 C88 115.6(3) . .
C5 C10 C19 106.2(3) . .
C5 C10 C18 107.0(3) . .
C19 C10 C18 100.1(3) . .
C5 C10 C94 115.0(3) . .
C19 C10 C94 114.0(3) . .
C18 C10 C94 113.3(3) . .
C12 C11 C21 119.6(3) . .
C12 C11 C6 126.6(3) . .
C21 C11 C6 109.4(3) . .
C11 C12 C22 119.4(3) . .
C11 C12 C7 123.8(3) . .
C22 C12 C7 109.9(3) . .
C14 C13 C23 118.8(3) . .
C14 C13 C7 123.7(3) . .
C23 C13 C7 109.9(3) . .
C13 C14 C24 120.1(3) . .
C13 C14 C8 123.4(3) . .
C24 C14 C8 110.0(3) . .
C16 C15 C25 119.6(3) . .
C16 C15 C8 124.9(3) . .
C25 C15 C8 109.2(3) . .
C15 C16 C26 119.3(3) . .
C15 C16 C9 124.2(3) . .
C26 C16 C9 109.6(3) . .
C18 C17 C27 120.0(3) . .
C18 C17 C9 123.5(3) . .
C27 C17 C9 109.9(3) . .
C17 C18 C28 119.1(3) . .
C17 C18 C10 123.5(3) . .
C28 C18 C10 109.7(3) . .
C20 C19 C29 119.6(3) . .
C20 C19 C10 123.9(3) . .
C29 C19 C10 110.2(3) . .
C19 C20 C30 119.0(3) . .
C19 C20 C6 126.7(3) . .
C30 C20 C6 109.4(3) . .
C31 C21 C30 120.8(3) . .
C31 C21 C11 121.4(3) . .
C30 C21 C11 108.5(3) . .
C32 C22 C23 120.1(3) . .
C32 C22 C12 121.2(3) . .
C23 C22 C12 108.7(3) . .
C33 C23 C22 119.5(3) . .
C33 C23 C13 121.4(3) . .
C22 C23 C13 108.9(3) . .
C34 C24 C14 121.6(3) . .
C34 C24 C25 119.9(3) . .
C14 C24 C25 108.7(3) . .
C35 C25 C15 121.4(3) . .
C35 C25 C24 119.9(3) . .
C15 C25 C24 108.7(3) . .
C36 C26 C16 121.3(3) . .
C36 C26 C27 119.6(3) . .
C16 C26 C27 108.8(3) . .
C37 C27 C17 121.4(3) . .
C37 C27 C26 120.4(3) . .
C17 C27 C26 108.8(3) . .
C38 C28 C18 121.5(3) . .
C38 C28 C29 119.3(3) . .
C18 C28 C29 109.0(3) . .
C39 C29 C19 121.3(3) . .
C39 C29 C28 120.5(3) . .
C19 C29 C28 108.2(3) . .
C40 C30 C21 120.0(3) . .
C40 C30 C20 122.0(3) . .
C21 C30 C20 108.4(3) . .
C21 C31 C32 118.9(3) . .
C21 C31 C41 119.6(3) . .
C32 C31 C41 108.4(3) . .
C22 C32 C31 119.3(3) . .
C22 C32 C42 120.8(3) . .
C31 C32 C42 107.9(3) . .
C23 C33 C34 118.9(3) . .
C23 C33 C43 120.2(3) . .
C34 C33 C43 107.6(3) . .
C24 C34 C33 119.0(3) . .
C24 C34 C44 120.2(3) . .
C33 C34 C44 108.9(3) . .
C25 C35 C36 118.8(3) . .
C25 C35 C45 120.0(3) . .
C36 C35 C45 108.8(3) . .
C26 C36 C35 119.4(3) . .
C26 C36 C46 119.7(3) . .
C35 C36 C46 107.8(3) . .
C27 C37 C38 118.8(3) . .
C27 C37 C47 120.0(3) . .
C38 C37 C47 108.3(3) . .
C28 C38 C37 118.9(3) . .
C28 C38 C48 120.3(3) . .
C37 C38 C48 108.1(3) . .
C29 C39 C40 119.1(3) . .
C29 C39 C49 120.1(3) . .
C40 C39 C49 107.9(3) . .
C30 C40 C39 118.8(3) . .
C30 C40 C50 119.8(3) . .
C39 C40 C50 108.5(3) . .
C50 C41 C51 119.9(3) . .
C50 C41 C31 119.7(3) . .
C51 C41 C31 107.8(3) . .
C43 C42 C32 119.5(3) . .
C43 C42 C51 119.5(3) . .
C32 C42 C51 107.9(3) . .
C42 C43 C52 120.5(3) . .
C42 C43 C33 119.9(3) . .
C52 C43 C33 107.9(3) . .
C45 C44 C34 120.3(3) . .
C45 C44 C52 120.2(3) . .
C34 C44 C52 107.5(3) . .
C44 C45 C53 120.3(3) . .
C44 C45 C35 119.6(3) . .
C53 C45 C35 107.7(3) . .
C47 C46 C53 120.0(3) . .
C47 C46 C36 120.1(3) . .
C53 C46 C36 107.5(3) . .
C46 C47 C54 120.5(3) . .
C46 C47 C37 120.2(3) . .
C54 C47 C37 107.8(3) . .
C49 C48 C54 120.4(3) . .
C49 C48 C38 119.9(3) . .
C54 C48 C38 107.6(3) . .
C48 C49 C55 119.5(3) . .
C48 C49 C39 119.7(3) . .
C55 C49 C39 108.1(3) . .
C41 C50 C55 120.4(3) . .
C41 C50 C40 120.0(3) . .
C55 C50 C40 107.2(3) . .
C56 C51 C41 120.4(3) . .
C56 C51 C42 120.4(3) . .
C41 C51 C42 107.9(3) . .
C57 C52 C43 120.2(3) . .
C57 C52 C44 119.4(3) . .
C43 C52 C44 108.2(3) . .
C58 C53 C45 120.0(3) . .
C58 C53 C46 120.0(3) . .
C45 C53 C46 108.2(3) . .
C59 C54 C47 120.2(3) . .
C59 C54 C48 119.5(3) . .
C47 C54 C48 108.2(3) . .
C60 C55 C49 121.0(3) . .
C60 C55 C50 119.3(3) . .
C49 C55 C50 108.3(3) . .
C51 C56 C57 120.2(3) . .
C51 C56 C60 120.1(3) . .
C57 C56 C60 107.6(3) . .
C52 C57 C56 119.2(3) . .
C52 C57 C58 119.8(3) . .
C56 C57 C58 108.3(3) . .
C53 C58 C57 120.3(3) . .
C53 C58 C59 120.1(3) . .
C57 C58 C59 107.6(3) . .
C54 C59 C60 120.6(3) . .
C54 C59 C58 119.3(3) . .
C60 C59 C58 108.1(3) . .
C55 C60 C59 119.0(3) . .
C55 C60 C56 119.8(3) . .
C59 C60 C56 108.4(3) . .
C62 C61 C1 127.0(3) . .
C62 C61 H61 116.5 . .
C1 C61 H61 116.5 . .
C61 C62 C63 120.4(3) . .
C61 C62 C69 118.4(3) . .
C63 C62 C69 121.1(3) . .
C64 C63 C68 118.1(3) . .
C64 C63 C62 120.6(3) . .
C68 C63 C62 121.2(3) . .
C63 C64 C65 119.1(3) . .
C63 C64 C6 122.3(3) . .
C65 C64 C6 118.5(3) . .
C66 C65 C64 121.8(3) . .
C66 C65 H65 119.1 . .
C64 C65 H65 119.1 . .
C65 C66 C67 119.5(3) . .
C65 C66 H66 120.3 . .
C67 C66 H66 120.3 . .
C68 C67 C66 119.2(3) . .
C68 C67 H67 120.4 . .
C66 C67 H67 120.4 . .
C67 C68 C63 122.2(3) . .
C67 C68 H68 118.9 . .
C63 C68 H68 118.9 . .
C70 C69 C74 118.5(4) . .
C70 C69 C62 120.6(4) . .
C74 C69 C62 120.9(4) . .
C69 C70 C71 116.9(5) . .
C69 C70 H70 121.6 . .
C71 C70 H70 121.6 . .
C72 C71 C70 118.4(4) . .
C72 C71 H71 120.8 . .
C70 C71 H71 120.8 . .
C73 C72 C71 124.1(5) . .
C73 C72 O 115.8(5) . .
C71 C72 O 120.1(5) . .
C72 C73 C74 119.2(5) . .
C72 C73 H73 120.4 . .
C74 C73 H73 120.4 . .
C73 C74 C69 122.9(5) . .
C73 C74 H74 118.5 . .
C69 C74 H74 118.5 . .
O C75 H75A 109.5 . .
O C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
O C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C81 C76 C77 118.6(3) . .
C81 C76 C7 121.3(3) . .
C77 C76 C7 119.9(3) . .
C78 C77 C76 120.4(4) . .
C78 C77 H77 119.8 . .
C76 C77 H77 119.8 . .
C79 C78 C77 120.1(4) . .
C79 C78 H78 119.9 . .
C77 C78 H78 119.9 . .
C80 C79 C78 119.9(4) . .
C80 C79 H79 120.1 . .
C78 C79 H79 120.1 . .
C79 C80 C81 120.7(4) . .
C79 C80 H80 119.7 . .
C81 C80 H80 119.7 . .
C76 C81 C80 120.4(4) . .
C76 C81 H81 119.8 . .
C80 C81 H81 119.8 . .
C83 C82 C87 118.8(3) . .
C83 C82 C8 119.1(3) . .
C87 C82 C8 121.9(3) . .
C82 C83 C84 121.2(3) . .
C82 C83 H83 119.4 . .
C84 C83 H83 119.4 . .
C85 C84 C83 119.8(4) . .
C85 C84 H84 120.1 . .
C83 C84 H84 120.1 . .
C84 C85 C86 119.7(4) . .
C84 C85 H85 120.1 . .
C86 C85 H85 120.1 . .
C87 C86 C85 120.1(4) . .
C87 C86 H86 120 . .
C85 C86 H86 120 . .
C86 C87 C82 120.4(4) . .
C86 C87 H87 119.8 . .
C82 C87 H87 119.8 . .
C93 C88 C89 117.4(3) . .
C93 C88 C9 122.0(3) . .
C89 C88 C9 120.6(3) . .
C90 C89 C88 120.9(4) . .
C90 C89 H89 119.6 . .
C88 C89 H89 119.6 . .
C91 C90 C89 120.2(4) . .
C91 C90 H90 119.9 . .
C89 C90 H90 119.9 . .
C92 C91 C90 119.2(4) . .
C92 C91 H91 120.4 . .
C90 C91 H91 120.4 . .
C91 C92 C93 120.5(4) . .
C91 C92 H92 119.8 . .
C93 C92 H92 119.8 . .
C88 C93 C92 121.8(4) . .
C88 C93 H93 119.1 . .
C92 C93 H93 119.1 . .
C99 C94 C95 118.4(3) . .
C99 C94 C10 121.0(3) . .
C95 C94 C10 120.6(3) . .
C96 C95 C94 120.7(4) . .
C96 C95 H95 119.7 . .
C94 C95 H95 119.7 . .
C95 C96 C97 120.6(4) . .
C95 C96 H96 119.7 . .
C97 C96 H96 119.7 . .
C98 C97 C96 118.9(3) . .
C98 C97 H97 120.5 . .
C96 C97 H97 120.5 . .
C97 C98 C99 120.4(4) . .
C97 C98 H98 119.8 . .
C99 C98 H98 119.8 . .
C94 C99 C98 121.0(4) . .
C94 C99 H99 119.5 . .
C98 C99 H99 119.5 . .
C75 O C72 116.8(4) . .
C101 C101 Cl1 108.2(5) 5_565 .
C101 C101 H10A 110 5_565 .
Cl1 C101 H10A 110 . .
C101 C101 H10B 110 5_565 .
Cl1 C101 H10B 110 . .
H10A C101 H10B 108.4 . .
S1 C201 S2 148.5(13) . .
Cl3 C102 Cl3 78(4) . 2_554
Cl3 C102 C102 59(3) . 2_554
Cl3 C102 C102 55(3) 2_554 2_554
Cl5 C103 C103 163(10) . 2_554
Cl5 C103 Cl3 99(5) . .
C103 C103 Cl3 91(3) 2_554 .
Cl5 C103 Cl4 28(3) . .
C103 C103 Cl4 152(2) 2_554 .
Cl3 C103 Cl4 115(4) . .
Cl5 C103 Cl3 125(6) . 2_554
C103 C103 Cl3 56(2) 2_554 2_554
Cl3 C103 Cl3 41(2) . 2_554
Cl4 C103 Cl3 152(3) . 2_554
Cl5 C103 Cl5 168(7) . 2_554
C103 C103 Cl5 8(7) 2_554 2_554
Cl3 C103 Cl5 92(3) . 2_554
Cl4 C103 Cl5 148(4) . 2_554
Cl3 C103 Cl5 61(2) 2_554 2_554
Cl2 C104 C105 115(3) . .
Cl2 C104 Cl6 91(2) . .
C105 C104 Cl6 153(3) . .
Cl2 C104 Cl4 77(2) . .
C105 C104 Cl4 38.1(14) . .
Cl6 C104 Cl4 165(2) . .
Cl4 C105 C104 88(3) . .
Cl4 C105 Cl2 55.8(19) . .
C104 C105 Cl2 32.0(16) . .
Cl4 C105 Cl5 18.8(19) . .
C104 C105 Cl5 100(2) . .
Cl2 C105 Cl5 69.8(12) . .
C104 Cl2 Cl4 59.8(17) . .
C104 Cl2 Cl6 47.0(17) . .
Cl4 Cl2 Cl6 106.3(15) . .
C104 Cl2 C105 32.9(16) . .
Cl4 Cl2 C105 27.0(9) . .
Cl6 Cl2 C105 79.8(12) . .
C104 Cl2 Cl5 87.3(19) . .
Cl4 Cl2 Cl5 30.2(10) . .
Cl6 Cl2 Cl5 129.9(15) . .
C105 Cl2 Cl5 55.9(11) . .
C104 Cl2 Cl7 92(2) . .
Cl4 Cl2 Cl7 150.7(16) . .
Cl6 Cl2 Cl7 47.6(12) . .
C105 Cl2 Cl7 124.1(14) . .
Cl5 Cl2 Cl7 174.8(13) . .
C102 Cl3 C102 66(4) . 2_554
C102 Cl3 Cl3 52(3) . 2_554
C102 Cl3 Cl3 49(3) 2_554 2_554
C102 Cl3 C103 113(4) . .
C102 Cl3 C103 123(4) 2_554 .
Cl3 Cl3 C103 83(3) 2_554 .
C102 Cl3 C103 101(4) . 2_554
C102 Cl3 C103 90(3) 2_554 2_554
Cl3 Cl3 C103 55.4(19) 2_554 2_554
C103 Cl3 C103 33(4) . 2_554
C102 Cl3 Cl5 110(3) . .
C102 Cl3 Cl5 151(3) 2_554 .
Cl3 Cl3 Cl5 104.0(17) 2_554 .
C103 Cl3 Cl5 29(2) . .
C103 Cl3 Cl5 62(2) 2_554 .
C105 Cl4 Cl5 147(3) . .
C105 Cl4 C104 54(2) . .
Cl5 Cl4 C104 142(3) . .
C105 Cl4 Cl2 97(2) . .
Cl5 Cl4 Cl2 106(2) . .
C104 Cl4 Cl2 43.2(12) . .
C105 Cl4 C103 159(3) . .
Cl5 Cl4 C103 25(3) . .
C104 Cl4 C103 147(3) . .
Cl2 Cl4 C103 104(2) . .
C103 Cl5 Cl4 127(6) . .
C103 Cl5 C105 137(5) . .
Cl4 Cl5 C105 14.1(15) . .
C103 Cl5 Cl3 52(4) . .
Cl4 Cl5 Cl3 140(3) . .
C105 Cl5 Cl3 150.8(18) . .
C103 Cl5 C103 9(7) . 2_554
Cl4 Cl5 C103 129(3) . 2_554
C105 Cl5 C103 137(3) . 2_554
Cl3 Cl5 C103 57.5(19) . 2_554
C103 Cl5 Cl2 115(6) . .
Cl4 Cl5 Cl2 44.1(16) . .
C105 Cl5 Cl2 54.4(12) . .
Cl3 Cl5 Cl2 96.5(13) . .
C103 Cl5 Cl2 123(2) 2_554 .
C104 Cl6 Cl7 122(2) . .
C104 Cl6 Cl2 41.7(13) . .
Cl7 Cl6 Cl2 84.5(15) . .
Cl6 Cl7 Cl2 47.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C61 1.524(4) .
C1 C5 1.528(4) .
C1 C2 1.547(4) .
C1 C6 1.563(4) .
C2 C3 1.343(4) .
C2 C7 1.513(4) .
C3 C4 1.469(4) .
C3 C8 1.518(4) .
C4 C5 1.334(4) .
C4 C9 1.519(4) .
C5 C10 1.504(4) .
C6 C11 1.532(4) .
C6 C20 1.539(4) .
C6 C64 1.559(4) .
C7 C76 1.533(4) .
C7 C13 1.542(4) .
C7 C12 1.545(5) .
C8 C82 1.528(4) .
C8 C14 1.538(4) .
C8 C15 1.543(4) .
C9 C17 1.534(4) .
C9 C16 1.539(4) .
C9 C88 1.541(4) .
C10 C19 1.535(4) .
C10 C18 1.547(4) .
C10 C94 1.548(4) .
C11 C12 1.373(4) .
C11 C21 1.442(4) .
C12 C22 1.441(4) .
C13 C14 1.375(5) .
C13 C23 1.441(4) .
C14 C24 1.431(4) .
C15 C16 1.375(4) .
C15 C25 1.442(4) .
C16 C26 1.429(4) .
C17 C18 1.375(4) .
C17 C27 1.426(5) .
C18 C28 1.431(4) .
C19 C20 1.368(4) .
C19 C29 1.438(4) .
C20 C30 1.439(4) .
C21 C31 1.392(4) .
C21 C30 1.435(4) .
C22 C32 1.397(5) .
C22 C23 1.432(4) .
C23 C33 1.404(4) .
C24 C34 1.390(5) .
C24 C25 1.452(4) .
C25 C35 1.396(5) .
C26 C36 1.408(4) .
C26 C27 1.442(5) .
C27 C37 1.398(5) .
C28 C38 1.400(4) .
C28 C29 1.449(5) .
C29 C39 1.390(4) .
C30 C40 1.385(4) .
C31 C32 1.437(5) .
C31 C41 1.452(5) .
C32 C42 1.450(5) .
C33 C34 1.433(5) .
C33 C43 1.463(5) .
C34 C44 1.446(5) .
C35 C36 1.424(5) .
C35 C45 1.453(5) .
C36 C46 1.460(5) .
C37 C38 1.432(5) .
C37 C47 1.448(5) .
C38 C48 1.450(5) .
C39 C40 1.429(5) .
C39 C49 1.451(5) .
C40 C50 1.459(4) .
C41 C50 1.390(5) .
C41 C51 1.444(4) .
C42 C43 1.381(5) .
C42 C51 1.452(5) .
C43 C52 1.439(5) .
C44 C45 1.393(5) .
C44 C52 1.453(5) .
C45 C53 1.436(5) .
C46 C47 1.383(5) .
C46 C53 1.453(5) .
C47 C54 1.438(5) .
C48 C49 1.397(5) .
C48 C54 1.447(5) .
C49 C55 1.440(5) .
C50 C55 1.445(5) .
C51 C56 1.380(5) .
C52 C57 1.400(5) .
C53 C58 1.392(5) .
C54 C59 1.406(5) .
C55 C60 1.408(5) .
C56 C57 1.446(5) .
C56 C60 1.448(5) .
C57 C58 1.450(5) .
C58 C59 1.452(5) .
C59 C60 1.440(5) .
C61 C62 1.334(4) .
C61 H61 0.95 .
C62 C63 1.466(5) .
C62 C69 1.501(5) .
C63 C64 1.392(4) .
C63 C68 1.406(5) .
C64 C65 1.396(5) .
C65 C66 1.370(5) .
C65 H65 0.95 .
C66 C67 1.391(5) .
C66 H66 0.95 .
C67 C68 1.367(5) .
C67 H67 0.95 .
C68 H68 0.95 .
C69 C70 1.377(5) .
C69 C74 1.394(5) .
C70 C71 1.484(6) .
C70 H70 0.95 .
C71 C72 1.372(7) .
C71 H71 0.95 .
C72 C73 1.270(6) .
C72 O 1.455(5) .
C73 C74 1.379(5) .
C73 H73 0.95 .
C74 H74 0.95 .
C75 O 1.322(5) .
C75 H75A 0.98 .
C75 H75B 0.98 .
C75 H75C 0.98 .
C76 C81 1.374(5) .
C76 C77 1.396(5) .
C77 C78 1.387(5) .
C77 H77 0.95 .
C78 C79 1.379(5) .
C78 H78 0.95 .
C79 C80 1.353(6) .
C79 H79 0.95 .
C80 C81 1.399(5) .
C80 H80 0.95 .
C81 H81 0.95 .
C82 C83 1.381(4) .
C82 C87 1.392(5) .
C83 C84 1.386(5) .
C83 H83 0.95 .
C84 C85 1.383(6) .
C84 H84 0.95 .
C85 C86 1.389(6) .
C85 H85 0.95 .
C86 C87 1.387(5) .
C86 H86 0.95 .
C87 H87 0.95 .
C88 C93 1.374(5) .
C88 C89 1.384(5) .
C89 C90 1.383(5) .
C89 H89 0.95 .
C90 C91 1.382(6) .
C90 H90 0.95 .
C91 C92 1.352(6) .
C91 H91 0.95 .
C92 C93 1.379(5) .
C92 H92 0.95 .
C93 H93 0.95 .
C94 C99 1.371(5) .
C94 C95 1.381(5) .
C95 C96 1.373(5) .
C95 H95 0.95 .
C96 C97 1.384(5) .
C96 H96 0.95 .
C97 C98 1.363(5) .
C97 H97 0.95 .
C98 C99 1.386(5) .
C98 H98 0.95 .
C99 H99 0.95 .
C101 C101 1.490(10) 5_565
C101 Cl1 1.795(6) .
C101 H10A 0.99 .
C101 H10B 0.99 .
C201 S1 1.601(19) .
C201 S2 1.92(2) .
C102 Cl3 1.05(4) .
C102 Cl3 1.10(4) 2_554
C102 C102 1.18(8) 2_554
C103 Cl5 1.04(7) .
C103 C103 1.13(13) 2_554
C103 Cl3 1.70(5) .
C103 Cl4 1.98(7) .
C103 Cl3 2.05(6) 2_554
C103 Cl5 2.14(8) 2_554
C104 Cl2 1.14(3) .
C104 C105 1.17(3) .
C104 Cl6 1.25(3) .
C104 Cl4 1.44(3) .
C105 Cl4 0.89(2) .
C105 Cl2 1.95(3) .
C105 Cl5 1.98(4) .
Cl2 Cl4 1.63(2) .
Cl2 Cl6 1.71(2) .
Cl2 Cl5 2.25(4) .
Cl2 Cl7 2.30(4) .
Cl3 C102 1.10(4) 2_554
Cl3 Cl3 1.36(4) 2_554
Cl3 C103 2.05(6) 2_554
Cl3 Cl5 2.12(4) .
Cl4 Cl5 1.18(3) .
Cl5 C103 2.14(8) 2_554
Cl6 Cl7 1.70(4) .
