#------------------------------------------------------------------------------
#$Date: 2017-10-06 02:16:04 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/65/4126562.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_4126562
loop_
_publ_author_name
'Hosokawa, Tomoka'
'Takahashi, Yusuke'
'Matsushima, Tomoya'
'Watanabe, Soichiro'
'Kikkawa, Shoko'
'Azumaya, Isao'
'Tsurusaki, Akihiro'
'Kamikawa, Ken'
_publ_section_title
;
 Synthesis, Structures, and Properties of Hexapole Helicenes: Assembling
 Six [5]Helicene Substructures into Highly Twisted Aromatic Systems.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07113
_journal_year                    2017
_chemical_formula_moiety         'C94.33 H48 Cl2'
_chemical_formula_sum            'C94.33 H48 Cl2'
_chemical_formula_weight         1252.28
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-06-09
_audit_creation_method           'by CrystalStructure 4.2.2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            18
_cell_length_a                   30.50240(10)
_cell_length_b                   30.50240(10)
_cell_length_c                   35.1637(2)
_cell_measurement_reflns_used    73377
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.33
_cell_measurement_theta_min      2.22
_cell_volume                     28333.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            120942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         5.023
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11663.64
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.69
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         11513
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1674P)²+107.1730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2636
_refine_ls_wR_factor_ref         0.2641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11273
_reflns_number_total             11513
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja7b07113_si_002.cif
_cod_data_source_block           HH-2
_cod_database_code               4126562
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.13465(10) 0.39473(10) 0.02786(7) 0.0305(5) Uani 1 1 d . . . . .
C2 C 0.13114(10) 0.37487(10) 0.06418(7) 0.0291(5) Uani 1 1 d . . . . .
C3 C 0.17682(9) 0.38678(9) 0.08436(7) 0.0289(5) Uani 1 1 d . . . . .
C4 C 0.22286(9) 0.40772(9) 0.06393(7) 0.0291(5) Uani 1 1 d . . . . .
C5 C 0.22597(10) 0.42778(10) 0.02657(8) 0.0307(5) Uani 1 1 d . . . . .
C6 C 0.18115(10) 0.41518(10) 0.00713(8) 0.0313(6) Uani 1 1 d . . . . .
C7 C 0.09215(10) 0.40060(10) 0.01517(7) 0.0306(5) Uani 1 1 d . . . . .
C8 C 0.10058(11) 0.43996(10) -0.01098(8) 0.0338(6) Uani 1 1 d . . . . .
H8 H 0.1336(13) 0.4603(13) -0.0224(10) 0.041 Uiso 1 1 d . U . . .
C9 C 0.06421(11) 0.45107(10) -0.01904(8) 0.0338(6) Uani 1 1 d . . . . .
H9 H 0.0695(13) 0.4754(13) -0.0360(10) 0.041 Uiso 1 1 d . U . . .
C10 C 0.01716(10) 0.42700(10) 0.00022(8) 0.0327(6) Uani 1 1 d . . . . .
C11 C -0.01981(11) 0.44090(11) -0.00644(9) 0.0371(6) Uani 1 1 d . . . . .
H11 H -0.0140(13) 0.4634(14) -0.0242(10) 0.044 Uiso 1 1 d . U . . .
C12 C -0.06237(11) 0.42218(11) 0.01484(10) 0.0420(7) Uani 1 1 d . . . . .
H12 H -0.0857(14) 0.4320(14) 0.0056(10) 0.050 Uiso 1 1 d . U . . .
C13 C -0.06947(12) 0.38887(12) 0.04506(10) 0.0418(7) Uani 1 1 d . . . . .
H13 H -0.1018(15) 0.3751(14) 0.0579(11) 0.050 Uiso 1 1 d . U . . .
C14 C -0.03542(11) 0.37257(11) 0.05111(8) 0.0361(6) Uani 1 1 d . . . . .
H14 H -0.0407(13) 0.3506(14) 0.0708(10) 0.043 Uiso 1 1 d . U . . .
C15 C 0.00793(10) 0.38927(10) 0.02817(7) 0.0308(5) Uani 1 1 d . . . . .
C16 C 0.04491(10) 0.37318(10) 0.03306(7) 0.0297(5) Uani 1 1 d . . . . .
C17 C 0.03758(10) 0.33153(10) 0.05763(7) 0.0300(5) Uani 1 1 d . . . . .
C18 C -0.01004(10) 0.28418(10) 0.06095(8) 0.0318(6) Uani 1 1 d . . . . .
C19 C -0.05125(11) 0.27040(11) 0.03585(9) 0.0366(6) Uani 1 1 d . . . . .
H19 H -0.0480(13) 0.2946(14) 0.0177(10) 0.044 Uiso 1 1 d . U . . .
C20 C -0.09537(11) 0.22529(12) 0.03937(10) 0.0422(7) Uani 1 1 d . . . . .
H20 H -0.1202(15) 0.2168(14) 0.0222(11) 0.051 Uiso 1 1 d . U . . .
C21 C -0.10094(12) 0.19120(12) 0.06845(11) 0.0468(7) Uani 1 1 d . . . . .
H21 H -0.1317(16) 0.1613(16) 0.0691(11) 0.056 Uiso 1 1 d . U . . .
C22 C -0.06130(11) 0.20187(12) 0.09195(9) 0.0417(7) Uani 1 1 d . . . . .
H22 H -0.0629(14) 0.1774(14) 0.1128(11) 0.050 Uiso 1 1 d . U . . .
C23 C -0.01479(10) 0.24773(11) 0.08810(8) 0.0347(6) Uani 1 1 d . . . . .
C24 C 0.02857(11) 0.25642(11) 0.10936(8) 0.0369(6) Uani 1 1 d . . . . .
H24 H 0.0256(13) 0.2280(13) 0.1274(10) 0.044 Uiso 1 1 d . U . . .
C25 C 0.07443(10) 0.29780(10) 0.10255(8) 0.0336(6) Uani 1 1 d . . . . .
H25 H 0.1054(13) 0.3005(13) 0.1154(10) 0.040 Uiso 1 1 d . U . . .
C26 C 0.08036(10) 0.33617(10) 0.07652(7) 0.0304(5) Uani 1 1 d . . . . .
C27 C 0.18071(10) 0.38638(10) 0.12566(8) 0.0300(5) Uani 1 1 d . . . . .
C28 C 0.14383(10) 0.38926(11) 0.14902(8) 0.0336(6) Uani 1 1 d . . . . .
H28 H 0.1139(13) 0.3855(13) 0.1374(10) 0.040 Uiso 1 1 d . U . . .
C29 C 0.15049(11) 0.39767(11) 0.18679(8) 0.0367(6) Uani 1 1 d . . . . .
H29 H 0.1221(14) 0.3966(13) 0.2010(10) 0.044 Uiso 1 1 d . U . . .
C30 C 0.19659(11) 0.40801(11) 0.20452(8) 0.0348(6) Uani 1 1 d . . . . .
C31 C 0.20584(12) 0.42193(13) 0.24339(8) 0.0428(7) Uani 1 1 d . . . . .
H31 H 0.1745(14) 0.4184(14) 0.2576(11) 0.051 Uiso 1 1 d . U . . .
C32 C 0.25178(13) 0.43672(14) 0.25914(9) 0.0470(8) Uani 1 1 d . . . . .
H32 H 0.2595(15) 0.4463(15) 0.2849(12) 0.056 Uiso 1 1 d . U . . .
C33 C 0.29201(13) 0.44085(14) 0.23630(9) 0.0460(7) Uani 1 1 d . . . . .
H33 H 0.3272(15) 0.4582(15) 0.2479(11) 0.055 Uiso 1 1 d . U . . .
C34 C 0.28341(11) 0.42671(12) 0.19903(8) 0.0383(6) Uani 1 1 d . . . . .
H34 H 0.3115(14) 0.4295(13) 0.1839(10) 0.046 Uiso 1 1 d . U . . .
C35 C 0.23484(10) 0.40729(11) 0.18212(8) 0.0330(6) Uani 1 1 d . . . . .
C36 C 0.22492(10) 0.39208(10) 0.14275(7) 0.0302(5) Uani 1 1 d . . . . .
C37 C 0.26008(9) 0.38560(10) 0.11855(7) 0.0293(5) Uani 1 1 d . . . . .
C38 C 0.28885(9) 0.36230(10) 0.13089(7) 0.0299(5) Uani 1 1 d . . . . .
C39 C 0.28073(11) 0.33628(11) 0.16576(8) 0.0375(6) Uani 1 1 d . . . . .
H39 H 0.2566(14) 0.3329(13) 0.1815(10) 0.045 Uiso 1 1 d . U . . .
C40 C 0.30918(12) 0.31454(13) 0.17593(9) 0.0422(7) Uani 1 1 d . . . . .
H40 H 0.3028(14) 0.2964(14) 0.1994(11) 0.051 Uiso 1 1 d . U . . .
C41 C 0.34648(12) 0.31674(12) 0.15175(9) 0.0420(7) Uani 1 1 d . . . . .
H41 H 0.3660(14) 0.3018(14) 0.1602(11) 0.050 Uiso 1 1 d . U . . .
C42 C 0.35335(11) 0.33882(11) 0.11694(9) 0.0380(6) Uani 1 1 d . . . . .
H42 H 0.3737(14) 0.3352(13) 0.1001(10) 0.046 Uiso 1 1 d . U . . .
C43 C 0.32459(10) 0.36109(10) 0.10549(8) 0.0313(6) Uani 1 1 d . . . . .
C44 C 0.32925(10) 0.38036(10) 0.06807(8) 0.0336(6) Uani 1 1 d . . . . .
H44 H 0.3533(13) 0.3790(13) 0.0510(10) 0.040 Uiso 1 1 d . U . . .
C45 C 0.29866(10) 0.39734(10) 0.05554(8) 0.0319(6) Uani 1 1 d . . . . .
H45 H 0.2994(13) 0.4051(13) 0.0306(10) 0.038 Uiso 1 1 d . U . . .
C46 C 0.26231(9) 0.39965(9) 0.08025(7) 0.0285(5) Uani 1 1 d . . . . .
C47 C 0.27275(10) 0.46716(10) 0.00915(8) 0.0325(6) Uani 1 1 d . . . . .
C48 C 0.31503(11) 0.49936(11) 0.03283(9) 0.0370(6) Uani 1 1 d . . . . .
H48 H 0.3124(13) 0.4892(13) 0.0598(10) 0.044 Uiso 1 1 d . U . . .
C49 C 0.35594(11) 0.54097(12) 0.01858(9) 0.0419(7) Uani 1 1 d . . . . .
H49 H 0.3808(15) 0.5627(15) 0.0361(11) 0.050 Uiso 1 1 d . U . . .
C50 C 0.35622(12) 0.55662(11) -0.01939(9) 0.0427(7) Uani 1 1 d . . . . .
C51 C 0.39695(14) 0.60276(13) -0.03347(11) 0.0527(8) Uani 1 1 d . . . . .
H51 H 0.4250(17) 0.6242(16) -0.0150(12) 0.063 Uiso 1 1 d . U . . .
C52 C 0.39413(15) 0.62067(14) -0.06803(12) 0.0584(9) Uani 1 1 d . . . . .
H52 H 0.4210(17) 0.6545(18) -0.0766(13) 0.070 Uiso 1 1 d . U . . .
C53 C 0.35046(15) 0.59439(14) -0.09037(11) 0.0527(8) Uani 1 1 d . . . . .
H53 H 0.3480(16) 0.6093(16) -0.1106(13) 0.063 Uiso 1 1 d . U . . .
C54 C 0.31139(13) 0.54881(12) -0.07845(9) 0.0443(7) Uani 1 1 d . . . . .
H54 H 0.2797(15) 0.5353(14) -0.0944(11) 0.053 Uiso 1 1 d . U . . .
C55 C 0.31411(11) 0.52720(11) -0.04321(8) 0.0379(6) Uani 1 1 d . . . . .
C56 C 0.27332(10) 0.47905(11) -0.02946(8) 0.0343(6) Uani 1 1 d . . . . .
C57 C 0.23077(11) 0.44371(11) -0.05266(8) 0.0343(6) Uani 1 1 d . . . . .
C58 C 0.23433(11) 0.43240(11) -0.09241(8) 0.0366(6) Uani 1 1 d . . . . .
C59 C 0.28115(13) 0.44860(12) -0.11122(9) 0.0425(7) Uani 1 1 d . . . . .
H59 H 0.3137(15) 0.4701(14) -0.0994(11) 0.051 Uiso 1 1 d . U . . .
C60 C 0.28239(14) 0.43735(14) -0.14908(10) 0.0490(8) Uani 1 1 d . . . . .
H60 H 0.3143(16) 0.4510(15) -0.1603(12) 0.059 Uiso 1 1 d . U . . .
C61 C 0.23802(14) 0.41011(14) -0.16989(10) 0.0513(8) Uani 1 1 d . . . . .
H61 H 0.2395(15) 0.4055(15) -0.1965(13) 0.062 Uiso 1 1 d . U . . .
C62 C 0.19199(13) 0.39165(13) -0.15210(9) 0.0467(7) Uani 1 1 d . . . . .
H62 H 0.1566(15) 0.3691(15) -0.1652(11) 0.056 Uiso 1 1 d . U . . .
C63 C 0.18929(12) 0.40061(11) -0.11298(8) 0.0392(6) Uani 1 1 d . . . . .
C64 C 0.14223(12) 0.37649(12) -0.09392(9) 0.0393(6) Uani 1 1 d . . . . .
H64 H 0.1100(14) 0.3522(14) -0.1080(10) 0.047 Uiso 1 1 d . U . . .
C65 C 0.13989(11) 0.38272(11) -0.05594(8) 0.0365(6) Uani 1 1 d . . . . .
H65 H 0.1052(14) 0.3606(13) -0.0428(10) 0.044 Uiso 1 1 d . U . . .
C66 C 0.18382(10) 0.41636(10) -0.03442(8) 0.0331(6) Uani 1 1 d . . . . .
C67 C 0.62379(11) 0.33973(11) 0.46776(8) 0.0364(6) Uani 1 1 d . . . . .
C68 C 0.61710(11) 0.29098(11) 0.47106(8) 0.0371(6) Uani 1 1 d . . . . .
C69 C 0.57967(11) 0.34333(11) 0.45587(9) 0.0389(6) Uani 1 1 d . . . . .
C70 C 0.58613(12) 0.38601(12) 0.43524(10) 0.0447(7) Uani 1 1 d . . . . .
H70 H 0.6192 0.4143 0.4324 0.054 Uiso 1 1 calc R U . . .
C71 C 0.54653(13) 0.38755(13) 0.41943(10) 0.0493(8) Uani 1 1 d . . . . .
H71 H 0.5506(15) 0.4227(15) 0.4091(11) 0.059 Uiso 1 1 d . U . . .
C72 C 0.49723(13) 0.34409(14) 0.41971(10) 0.0500(8) Uani 1 1 d . . . . .
C73 C 0.45668(15) 0.34355(17) 0.39927(13) 0.0628(10) Uani 1 1 d . . . . .
H73 H 0.4576(17) 0.3726(18) 0.3844(13) 0.075 Uiso 1 1 d . U . . .
C74 C 0.41173(15) 0.29948(18) 0.39544(13) 0.0676(11) Uani 1 1 d . . . . .
H74 H 0.3798(18) 0.3004(18) 0.3799(14) 0.081 Uiso 1 1 d . U . . .
C75 C 0.40527(14) 0.25418(17) 0.41017(12) 0.0634(10) Uani 1 1 d . . . . .
H75 H 0.3746 0.2234 0.4058 0.076 Uiso 1 1 calc R U . . .
C76 C 0.44346(13) 0.25425(14) 0.43102(11) 0.0542(8) Uani 1 1 d . . . . .
H76 H 0.4387 0.2232 0.4411 0.065 Uiso 1 1 calc R U . . .
C77 C 0.49006(12) 0.29979(13) 0.43792(10) 0.0453(7) Uani 1 1 d . . . . .
C78 C 0.53086(11) 0.30076(11) 0.45946(9) 0.0404(7) Uani 1 1 d . . . . .
C79 C 0.52548(11) 0.25893(11) 0.48271(9) 0.0389(6) Uani 1 1 d . . . . .
C80 C 0.48146(10) 0.22911(11) 0.50568(8) 0.0376(6) Uani 1 1 d . . . . .
C81 C 0.44244(13) 0.23872(14) 0.51331(11) 0.0502(8) Uani 1 1 d . . . . .
H81 H 0.4451(15) 0.2702(16) 0.5018(12) 0.060 Uiso 1 1 d . U . . .
C82 C 0.40140(13) 0.20749(16) 0.53587(11) 0.0554(9) Uani 1 1 d . . . . .
H82 H 0.3721(16) 0.2158(16) 0.5362(12) 0.066 Uiso 1 1 d . U . . .
C83 C 0.39701(13) 0.16501(14) 0.55200(11) 0.0534(8) Uani 1 1 d . . . . .
H83 H 0.3667(16) 0.1443(16) 0.5687(12) 0.064 Uiso 1 1 d . U . . .
C84 C 0.43737(13) 0.15458(12) 0.54808(9) 0.0482(8) Uani 1 1 d . . . . .
H84 H 0.4358 0.1263 0.5606 0.058 Uiso 1 1 calc R U . . .
C85 C 0.47887(11) 0.18594(11) 0.52585(9) 0.0408(7) Uani 1 1 d . . . . .
C86 C 0.52041(12) 0.17725(11) 0.52411(9) 0.0425(7) Uani 1 1 d . . . . .
H86 H 0.5174(14) 0.1455(14) 0.5378(11) 0.051 Uiso 1 1 d . U . . .
C87 C 0.56334(11) 0.20937(11) 0.50529(9) 0.0394(6) Uani 1 1 d . . . . .
H87 H 0.5941(14) 0.2054(14) 0.5038(10) 0.047 Uiso 1 1 d . U . . .
C88 C 0.56735(11) 0.25145(11) 0.48446(9) 0.0377(6) Uani 1 1 d . . . . .
C89 C 0.3333 0.6667 0.0105(9) 0.276(9) Uani 1 3 d DS TU P . .
C90 C 0.3767(8) 0.6765(11) 0.0422(6) 0.352(7) Uani 1 1 d D U . . .
C92 C 0.4541(8) 0.7036(9) 0.0954(7) 0.322(6) Uani 1 1 d D U . . .
C93 C 0.4701(8) 0.7209(9) 0.1375(7) 0.305(6) Uani 1 1 d D U . . .
C91 C 0.4302(9) 0.6842(10) 0.0536(7) 0.361(7) Uani 1 1 d D U . . .
C94 C 0.4553(9) 0.7640(9) 0.1386(7) 0.345(8) Uani 1 1 d D U . . .
C95 C 0.8850(9) 1.0784(10) -0.0129(5) 0.192(12) Uani 0.400(3) 1 d D U P A 1
Cl1 Cl 0.8346(4) 1.0876(4) -0.0133(2) 0.229(4) Uani 0.400(3) 1 d D U P A 1
Cl2 Cl 0.8639(6) 1.0298(5) -0.0454(4) 0.280(7) Uani 0.400(3) 1 d D U P A 1
C96 C 0.9134(17) 1.0460(10) -0.006(4) 0.37(2) Uani 0.283(3) 1 d D U P B 2
Cl3 Cl 0.9291(4) 1.1104(3) -0.00319(16) 0.136(3) Uani 0.283(3) 1 d D U P B 2
Cl4 Cl 0.9779(17) 1.0628(14) -0.0122(12) 0.452(16) Uani 0.283(3) 1 d D U P B 2
C97 C 1.0416(11) 1.1495(10) 0.0131(6) 0.183(14) Uani 0.316(3) 1 d D U P C 3
Cl5 Cl 1.0368(3) 1.0985(4) 0.04071(15) 0.160(4) Uani 0.316(3) 1 d D U P C 3
Cl6 Cl 0.9934(9) 1.1620(7) 0.0265(5) 0.288(10) Uani 0.316(3) 1 d D . P C 3
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(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
C2 C1 C6 120.0(2) . .
C2 C1 C7 116.9(2) . .
C6 C1 C7 122.5(2) . .
C1 C2 C3 119.2(2) . .
C1 C2 C26 116.2(2) . .
C3 C2 C26 123.8(2) . .
C4 C3 C2 118.8(2) . .
C4 C3 C27 116.3(2) . .
C2 C3 C27 124.2(2) . .
C3 C4 C5 119.9(2) . .
C3 C4 C46 116.1(2) . .
C5 C4 C46 123.2(2) . .
C6 C5 C4 118.9(2) . .
C6 C5 C47 116.0(2) . .
C4 C5 C47 124.3(2) . .
C5 C6 C1 119.3(2) . .
C5 C6 C66 116.5(2) . .
C1 C6 C66 123.4(2) . .
C16 C7 C8 119.3(2) . .
C16 C7 C1 119.9(2) . .
C8 C7 C1 120.0(2) . .
C9 C8 C7 121.6(3) . .
C9 C8 H8 118(2) . .
C7 C8 H8 120(2) . .
C8 C9 C10 121.3(3) . .
C8 C9 H9 121(2) . .
C10 C9 H9 117(2) . .
C11 C10 C9 121.4(3) . .
C11 C10 C15 119.4(3) . .
C9 C10 C15 119.1(2) . .
C12 C11 C10 121.6(3) . .
C12 C11 H11 120(2) . .
C10 C11 H11 118(2) . .
C11 C12 C13 119.4(3) . .
C11 C12 H12 113(2) . .
C13 C12 H12 128(2) . .
C14 C13 C12 120.4(3) . .
C14 C13 H13 124(2) . .
C12 C13 H13 115(2) . .
C13 C14 C15 121.5(3) . .
C13 C14 H14 119(2) . .
C15 C14 H14 119(2) . .
C14 C15 C10 117.1(2) . .
C14 C15 C16 124.0(2) . .
C10 C15 C16 118.8(2) . .
C7 C16 C15 119.1(2) . .
C7 C16 C17 116.7(2) . .
C15 C16 C17 124.0(2) . .
C26 C17 C18 118.5(2) . .
C26 C17 C16 117.5(2) . .
C18 C17 C16 123.7(2) . .
C23 C18 C19 117.3(3) . .
C23 C18 C17 119.6(2) . .
C19 C18 C17 122.8(2) . .
C20 C19 C18 121.6(3) . .
C20 C19 H19 121(2) . .
C18 C19 H19 117(2) . .
C19 C20 C21 120.3(3) . .
C19 C20 H20 119(2) . .
C21 C20 H20 120(2) . .
C22 C21 C20 120.0(3) . .
C22 C21 H21 124(2) . .
C20 C21 H21 116(2) . .
C21 C22 C23 120.6(3) . .
C21 C22 H22 123(2) . .
C23 C22 H22 116(2) . .
C22 C23 C18 119.9(3) . .
C22 C23 C24 120.8(3) . .
C18 C23 C24 119.1(2) . .
C25 C24 C23 120.7(3) . .
C25 C24 H24 120.1(19) . .
C23 C24 H24 118.6(19) . .
C24 C25 C26 121.7(2) . .
C24 C25 H25 118.8(19) . .
C26 C25 H25 119.4(19) . .
C17 C26 C25 119.4(2) . .
C17 C26 C2 119.6(2) . .
C25 C26 C2 120.0(2) . .
C36 C27 C28 118.8(2) . .
C36 C27 C3 120.1(2) . .
C28 C27 C3 120.1(2) . .
C29 C28 C27 121.9(3) . .
C29 C28 H28 119(2) . .
C27 C28 H28 119(2) . .
C28 C29 C30 120.8(3) . .
C28 C29 H29 117(2) . .
C30 C29 H29 123(2) . .
C35 C30 C31 119.9(3) . .
C35 C30 C29 118.9(3) . .
C31 C30 C29 121.1(3) . .
C32 C31 C30 120.7(3) . .
C32 C31 H31 126(2) . .
C30 C31 H31 114(2) . .
C31 C32 C33 120.1(3) . .
C31 C32 H32 123(2) . .
C33 C32 H32 116(2) . .
C34 C33 C32 119.7(3) . .
C34 C33 H33 122(2) . .
C32 C33 H33 117(2) . .
C33 C34 C35 122.0(3) . .
C33 C34 H34 118(2) . .
C35 C34 H34 120(2) . .
C30 C35 C34 117.1(3) . .
C30 C35 C36 119.8(2) . .
C34 C35 C36 122.8(2) . .
C27 C36 C35 118.9(2) . .
C27 C36 C37 117.3(2) . .
C35 C36 C37 123.6(2) . .
C46 C37 C38 119.3(2) . .
C46 C37 C36 116.4(2) . .
C38 C37 C36 124.1(2) . .
C39 C38 C43 116.8(2) . .
C39 C38 C37 123.9(2) . .
C43 C38 C37 119.0(2) . .
C40 C39 C38 121.3(3) . .
C40 C39 H39 118(2) . .
C38 C39 H39 121(2) . .
C39 C40 C41 120.9(3) . .
C39 C40 H40 121(2) . .
C41 C40 H40 118(2) . .
C42 C41 C40 119.5(3) . .
C42 C41 H41 122(2) . .
C40 C41 H41 118(2) . .
C41 C42 C43 121.0(3) . .
C41 C42 H42 118(2) . .
C43 C42 H42 120(2) . .
C42 C43 C44 120.4(2) . .
C42 C43 C38 120.1(3) . .
C44 C43 C38 119.4(2) . .
C45 C44 C43 121.1(2) . .
C45 C44 H44 120(2) . .
C43 C44 H44 119(2) . .
C44 C45 C46 121.3(3) . .
C44 C45 H45 119(2) . .
C46 C45 H45 119(2) . .
C37 C46 C45 119.0(2) . .
C37 C46 C4 120.6(2) . .
C45 C46 C4 119.4(2) . .
C56 C47 C48 119.6(2) . .
C56 C47 C5 119.9(2) . .
C48 C47 C5 119.6(2) . .
C49 C48 C47 121.3(3) . .
C49 C48 H48 123(2) . .
C47 C48 H48 116(2) . .
C48 C49 C50 120.8(3) . .
C48 C49 H49 117(2) . .
C50 C49 H49 121(2) . .
C55 C50 C49 119.6(3) . .
C55 C50 C51 119.2(3) . .
C49 C50 C51 121.1(3) . .
C52 C51 C50 120.8(4) . .
C52 C51 H51 121(2) . .
C50 C51 H51 117(2) . .
C51 C52 C53 120.4(3) . .
C51 C52 H52 121(3) . .
C53 C52 H52 119(3) . .
C54 C53 C52 120.3(3) . .
C54 C53 H53 122(3) . .
C52 C53 H53 118(3) . .
C53 C54 C55 120.9(3) . .
C53 C54 H54 114(2) . .
C55 C54 H54 124(2) . .
C50 C55 C54 117.7(3) . .
C50 C55 C56 119.4(3) . .
C54 C55 C56 122.6(3) . .
C47 C56 C55 118.5(3) . .
C47 C56 C57 117.4(2) . .
C55 C56 C57 124.0(3) . .
C66 C57 C56 116.9(2) . .
C66 C57 C58 118.2(3) . .
C56 C57 C58 124.7(3) . .
C59 C58 C63 117.5(3) . .
C59 C58 C57 123.1(3) . .
C63 C58 C57 119.3(3) . .
C60 C59 C58 120.7(3) . .
C60 C59 H59 116(2) . .
C58 C59 H59 123(2) . .
C59 C60 C61 121.1(3) . .
C59 C60 H60 117(3) . .
C61 C60 H60 122(3) . .
C62 C61 C60 119.7(3) . .
C62 C61 H61 120(3) . .
C60 C61 H61 120(3) . .
C61 C62 C63 120.7(3) . .
C61 C62 H62 125(2) . .
C63 C62 H62 114(2) . .
C62 C63 C64 120.2(3) . .
C62 C63 C58 119.9(3) . .
C64 C63 C58 119.9(3) . .
C65 C64 C63 120.4(3) . .
C65 C64 H64 119(2) . .
C63 C64 H64 121(2) . .
C64 C65 C66 121.7(3) . .
C64 C65 H65 117.1(19) . .
C66 C65 H65 121.1(19) . .
C57 C66 C65 119.8(3) . .
C57 C66 C6 120.0(2) . .
C65 C66 C6 119.3(2) . .
C68 C67 C68 119.3(3) . 3_665
C68 C67 C69 116.8(3) . .
C68 C67 C69 123.3(3) 3_665 .
C67 C68 C67 119.4(3) . 2_655
C67 C68 C88 116.2(3) . .
C67 C68 C88 123.5(3) 2_655 .
C78 C69 C70 119.4(3) . .
C78 C69 C67 119.5(3) . .
C70 C69 C67 120.3(3) . .
C71 C70 C69 121.8(3) . .
C71 C70 H70 119.1 . .
C69 C70 H70 119.1 . .
C70 C71 C72 120.7(3) . .
C70 C71 H71 121(2) . .
C72 C71 H71 118(2) . .
C77 C72 C71 118.8(3) . .
C77 C72 C73 120.0(3) . .
C71 C72 C73 121.0(3) . .
C74 C73 C72 120.0(4) . .
C74 C73 H73 113(3) . .
C72 C73 H73 127(3) . .
C73 C74 C75 120.9(4) . .
C73 C74 H74 119(2) . .
C75 C74 H74 121(2) . .
C76 C75 C74 119.8(4) . .
C76 C75 H75 120.1 . .
C74 C75 H75 120.1 . .
C75 C76 C77 121.5(4) . .
C75 C76 H76 119.2 . .
C77 C76 H76 119.2 . .
C72 C77 C76 117.2(3) . .
C72 C77 C78 120.0(3) . .
C76 C77 C78 122.5(3) . .
C69 C78 C77 118.3(3) . .
C69 C78 C79 117.6(3) . .
C77 C78 C79 124.0(3) . .
C88 C79 C80 120.7(3) . .
C88 C79 C78 117.0(3) . .
C80 C79 C78 122.1(3) . .
C81 C80 C79 127.2(3) . .
C81 C80 C85 115.5(3) . .
C79 C80 C85 117.1(3) . .
C82 C81 C80 122.9(3) . .
C82 C81 H81 120(2) . .
C80 C81 H81 117(2) . .
C83 C82 C81 121.3(3) . .
C83 C82 H82 123(2) . .
C81 C82 H82 116(2) . .
C82 C83 C84 119.3(3) . .
C82 C83 H83 118(2) . .
C84 C83 H83 123(2) . .
C85 C84 C83 119.6(3) . .
C85 C84 H84 120.2 . .
C83 C84 H84 120.2 . .
C84 C85 C86 119.2(3) . .
C84 C85 C80 121.0(3) . .
C86 C85 C80 119.7(3) . .
C87 C86 C85 121.1(3) . .
C87 C86 H86 120(2) . .
C85 C86 H86 119(2) . .
C86 C87 C88 121.2(3) . .
C86 C87 H87 124(2) . .
C88 C87 H87 115(2) . .
C79 C88 C87 119.4(3) . .
C79 C88 C68 120.2(3) . .
C87 C88 C68 119.5(3) . .
C91 C90 C89 151(2) . .
C93 C92 C91 172(2) . .
C92 C93 C94 97.6(18) . .
C90 C91 C92 122(2) . .
Cl1 C95 Cl2 99.1(14) . .
Cl3 C96 Cl4 92.3(18) . .
C96 Cl4 Cl4 59(2) . 12_655
C96 Cl4 Cl4 153(5) . 11_565
Cl4 Cl4 Cl4 108.7(19) 12_655 11_565
Cl6 C97 Cl5 109.4(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.395(4) .
C1 C6 1.431(4) .
C1 C7 1.464(4) .
C2 C3 1.439(4) .
C2 C26 1.467(4) .
C3 C4 1.414(4) .
C3 C27 1.458(4) .
C4 C5 1.432(4) .
C4 C46 1.461(3) .
C5 C6 1.400(4) .
C5 C47 1.463(4) .
C6 C66 1.463(4) .
C7 C16 1.402(4) .
C7 C8 1.430(4) .
C8 C9 1.342(4) .
C8 H8 0.97(4) .
C9 C10 1.416(4) .
C9 H9 0.90(4) .
C10 C11 1.409(4) .
C10 C15 1.430(4) .
C11 C12 1.353(4) .
C11 H11 0.88(4) .
C12 C13 1.410(5) .
C12 H12 0.96(4) .
C13 C14 1.374(4) .
C13 H13 0.97(4) .
C14 C15 1.409(4) .
C14 H14 0.92(4) .
C15 C16 1.448(4) .
C16 C17 1.458(4) .
C17 C26 1.407(4) .
C17 C18 1.453(4) .
C18 C23 1.417(4) .
C18 C19 1.417(4) .
C19 C20 1.367(4) .
C19 H19 0.94(4) .
C20 C21 1.407(5) .
C20 H20 0.90(4) .
C21 C22 1.363(5) .
C21 H21 0.92(4) .
C22 C23 1.415(4) .
C22 H22 1.03(4) .
C23 C24 1.424(4) .
C24 C25 1.357(4) .
C24 H24 1.04(4) .
C25 C26 1.424(4) .
C25 H25 1.01(3) .
C27 C36 1.406(4) .
C27 C28 1.430(4) .
C28 C29 1.348(4) .
C28 H28 0.95(4) .
C29 C30 1.422(4) .
C29 H29 0.99(4) .
C30 C35 1.417(4) .
C30 C31 1.417(4) .
C31 C32 1.357(5) .
C31 H31 1.04(4) .
C32 C33 1.419(4) .
C32 H32 0.94(4) .
C33 C34 1.363(4) .
C33 H33 1.01(4) .
C34 C35 1.422(4) .
C34 H34 0.98(4) .
C35 C36 1.443(4) .
C36 C37 1.458(3) .
C37 C46 1.404(4) .
C37 C38 1.445(4) .
C38 C39 1.413(4) .
C38 C43 1.424(4) .
C39 C40 1.377(4) .
C39 H39 0.89(4) .
C40 C41 1.395(4) .
C40 H40 0.96(4) .
C41 C42 1.362(4) .
C41 H41 0.96(4) .
C42 C43 1.410(4) .
C42 H42 0.91(4) .
C43 C44 1.419(4) .
C44 C45 1.347(4) .
C44 H44 0.96(4) .
C45 C46 1.438(4) .
C45 H45 0.91(3) .
C47 C56 1.403(4) .
C47 C48 1.433(4) .
C48 C49 1.355(4) .
C48 H48 0.99(4) .
C49 C50 1.417(5) .
C49 H49 0.94(4) .
C50 C55 1.416(5) .
C50 C51 1.422(4) .
C51 C52 1.353(5) .
C51 H51 1.01(4) .
C52 C53 1.402(6) .
C52 H52 0.99(5) .
C53 C54 1.368(5) .
C53 H53 0.87(4) .
C54 C55 1.426(4) .
C54 H54 1.01(4) .
C55 C56 1.453(4) .
C56 C57 1.453(4) .
C57 C66 1.401(4) .
C57 C58 1.457(4) .
C58 C59 1.420(4) .
C58 C63 1.421(4) .
C59 C60 1.380(5) .
C59 H59 0.97(4) .
C60 C61 1.390(5) .
C60 H60 0.93(4) .
C61 C62 1.374(5) .
C61 H61 0.95(4) .
C62 C63 1.413(4) .
C62 H62 1.05(4) .
C63 C64 1.413(4) .
C64 C65 1.356(4) .
C64 H64 1.02(4) .
C65 C66 1.430(4) .
C65 H65 1.04(4) .
C67 C68 1.401(4) .
C67 C68 1.439(4) 3_665
C67 C69 1.465(4) .
C68 C67 1.439(4) 2_655
C68 C88 1.466(4) .
C69 C78 1.409(4) .
C69 C70 1.415(4) .
C70 C71 1.352(5) .
C70 H70 0.9500 .
C71 C72 1.423(5) .
C71 H71 1.08(4) .
C72 C77 1.410(5) .
C72 C73 1.423(5) .
C73 C74 1.365(6) .
C73 H73 1.02(5) .
C74 C75 1.394(6) .
C74 H74 1.13(5) .
C75 C76 1.376(5) .
C75 H75 0.9500 .
C76 C77 1.426(5) .
C76 H76 0.9500 .
C77 C78 1.445(4) .
C78 C79 1.454(4) .
C79 C88 1.407(4) .
C79 C80 1.436(4) .
C80 C81 1.387(5) .
C80 C85 1.463(4) .
C81 C82 1.383(5) .
C81 H81 1.01(4) .
C82 C83 1.358(5) .
C82 H82 1.04(4) .
C83 C84 1.424(5) .
C83 H83 1.01(4) .
C84 C85 1.385(5) .
C84 H84 0.9500 .
C85 C86 1.420(4) .
C86 C87 1.353(4) .
C86 H86 1.04(4) .
C87 C88 1.429(4) .
C87 H87 1.01(4) .
C89 C90 1.638(16) .
C90 C91 1.580(16) .
C92 C93 1.562(16) .
C92 C91 1.618(17) .
C93 C94 1.590(16) .
C95 Cl1 1.695(19) .
C95 Cl2 1.723(19) .
C96 Cl3 1.78(2) .
C96 Cl4 1.78(2) .
Cl4 Cl4 2.48(4) 12_655
Cl4 Cl4 2.48(4) 11_565
C97 Cl6 1.755(18) .
C97 Cl5 1.777(19) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 16.2(4) . .
C7 C1 C2 C3 -154.6(2) . .
C6 C1 C2 C26 -154.0(2) . .
C7 C1 C2 C26 35.2(3) . .
C1 C2 C3 C4 -15.0(4) . .
C26 C2 C3 C4 154.3(2) . .
C1 C2 C3 C27 154.7(2) . .
C26 C2 C3 C27 -35.9(4) . .
C2 C3 C4 C5 14.8(4) . .
C27 C3 C4 C5 -155.7(2) . .
C2 C3 C4 C46 -155.2(2) . .
C27 C3 C4 C46 34.3(3) . .
C3 C4 C5 C6 -16.0(4) . .
C46 C4 C5 C6 153.3(2) . .
C3 C4 C5 C47 154.0(3) . .
C46 C4 C5 C47 -36.7(4) . .
C4 C5 C6 C1 16.9(4) . .
C47 C5 C6 C1 -153.9(2) . .
C4 C5 C6 C66 -153.6(2) . .
C47 C5 C6 C66 35.6(3) . .
C2 C1 C6 C5 -17.3(4) . .
C7 C1 C6 C5 153.0(3) . .
C2 C1 C6 C66 152.5(3) . .
C7 C1 C6 C66 -37.2(4) . .
C2 C1 C7 C16 -19.6(4) . .
C6 C1 C7 C16 169.8(3) . .
C2 C1 C7 C8 150.2(3) . .
C6 C1 C7 C8 -20.4(4) . .
C16 C7 C8 C9 -0.5(4) . .
C1 C7 C8 C9 -170.4(3) . .
C7 C8 C9 C10 5.0(4) . .
C8 C9 C10 C11 175.9(3) . .
C8 C9 C10 C15 -1.5(4) . .
C9 C10 C11 C12 -172.5(3) . .
C15 C10 C11 C12 4.9(4) . .
C10 C11 C12 C13 1.6(5) . .
C11 C12 C13 C14 -4.8(5) . .
C12 C13 C14 C15 1.5(5) . .
C13 C14 C15 C10 4.8(4) . .
C13 C14 C15 C16 -179.6(3) . .
C11 C10 C15 C14 -7.9(4) . .
C9 C10 C15 C14 169.5(3) . .
C11 C10 C15 C16 176.3(2) . .
C9 C10 C15 C16 -6.3(4) . .
C8 C7 C16 C15 -7.3(4) . .
C1 C7 C16 C15 162.5(2) . .
C8 C7 C16 C17 176.4(2) . .
C1 C7 C16 C17 -13.7(4) . .
C14 C15 C16 C7 -164.8(3) . .
C10 C15 C16 C7 10.6(4) . .
C14 C15 C16 C17 11.1(4) . .
C10 C15 C16 C17 -173.4(2) . .
C7 C16 C17 C26 30.8(3) . .
C15 C16 C17 C26 -145.3(3) . .
C7 C16 C17 C18 -143.5(3) . .
C15 C16 C17 C18 40.4(4) . .
C26 C17 C18 C23 11.3(4) . .
C16 C17 C18 C23 -174.4(2) . .
C26 C17 C18 C19 -162.9(3) . .
C16 C17 C18 C19 11.4(4) . .
C23 C18 C19 C20 4.8(4) . .
C17 C18 C19 C20 179.1(3) . .
C18 C19 C20 C21 0.2(5) . .
C19 C20 C21 C22 -3.6(5) . .
C20 C21 C22 C23 1.8(5) . .
C21 C22 C23 C18 3.3(5) . .
C21 C22 C23 C24 -172.3(3) . .
C19 C18 C23 C22 -6.5(4) . .
C17 C18 C23 C22 179.0(3) . .
C19 C18 C23 C24 169.2(3) . .
C17 C18 C23 C24 -5.3(4) . .
C22 C23 C24 C25 172.6(3) . .
C18 C23 C24 C25 -3.1(4) . .
C23 C24 C25 C26 5.5(4) . .
C18 C17 C26 C25 -9.1(4) . .
C16 C17 C26 C25 176.3(2) . .
C18 C17 C26 C2 159.6(2) . .
C16 C17 C26 C2 -15.0(4) . .
C24 C25 C26 C17 0.8(4) . .
C24 C25 C26 C2 -167.9(3) . .
C1 C2 C26 C17 -18.2(4) . .
C3 C2 C26 C17 172.1(2) . .
C1 C2 C26 C25 150.4(3) . .
C3 C2 C26 C25 -19.3(4) . .
C4 C3 C27 C36 -18.3(4) . .
C2 C3 C27 C36 171.7(2) . .
C4 C3 C27 C28 150.6(2) . .
C2 C3 C27 C28 -19.4(4) . .
C36 C27 C28 C29 0.6(4) . .
C3 C27 C28 C29 -168.5(3) . .
C27 C28 C29 C30 5.0(4) . .
C28 C29 C30 C35 -2.6(4) . .
C28 C29 C30 C31 173.5(3) . .
C35 C30 C31 C32 2.8(5) . .
C29 C30 C31 C32 -173.2(3) . .
C30 C31 C32 C33 3.1(5) . .
C31 C32 C33 C34 -4.3(5) . .
C32 C33 C34 C35 -0.6(5) . .
C31 C30 C35 C34 -7.4(4) . .
C29 C30 C35 C34 168.8(3) . .
C31 C30 C35 C36 178.7(3) . .
C29 C30 C35 C36 -5.1(4) . .
C33 C34 C35 C30 6.3(5) . .
C33 C34 C35 C36 -180.0(3) . .
C28 C27 C36 C35 -8.2(4) . .
C3 C27 C36 C35 160.8(2) . .
C28 C27 C36 C37 176.0(2) . .
C3 C27 C36 C37 -14.9(4) . .
C30 C35 C36 C27 10.5(4) . .
C34 C35 C36 C27 -163.1(3) . .
C30 C35 C36 C37 -174.0(3) . .
C34 C35 C36 C37 12.4(4) . .
C27 C36 C37 C46 31.4(3) . .
C35 C36 C37 C46 -144.2(3) . .
C27 C36 C37 C38 -143.5(3) . .
C35 C36 C37 C38 40.9(4) . .
C46 C37 C38 C39 -164.7(3) . .
C36 C37 C38 C39 10.0(4) . .
C46 C37 C38 C43 9.4(4) . .
C36 C37 C38 C43 -175.8(2) . .
C43 C38 C39 C40 5.4(4) . .
C37 C38 C39 C40 179.6(3) . .
C38 C39 C40 C41 -1.1(5) . .
C39 C40 C41 C42 -2.8(5) . .
C40 C41 C42 C43 2.3(5) . .
C41 C42 C43 C44 -175.0(3) . .
C41 C42 C43 C38 2.1(4) . .
C39 C38 C43 C42 -5.8(4) . .
C37 C38 C43 C42 179.6(2) . .
C39 C38 C43 C44 171.3(3) . .
C37 C38 C43 C44 -3.2(4) . .
C42 C43 C44 C45 173.6(3) . .
C38 C43 C44 C45 -3.5(4) . .
C43 C44 C45 C46 4.0(4) . .
C38 C37 C46 C45 -9.0(4) . .
C36 C37 C46 C45 175.9(2) . .
C38 C37 C46 C4 160.1(2) . .
C36 C37 C46 C4 -15.0(4) . .
C44 C45 C46 C37 2.3(4) . .
C44 C45 C46 C4 -166.9(3) . .
C3 C4 C46 C37 -18.0(4) . .
C5 C4 C46 C37 172.4(2) . .
C3 C4 C46 C45 151.1(2) . .
C5 C4 C46 C45 -18.6(4) . .
C6 C5 C47 C56 -19.1(4) . .
C4 C5 C47 C56 170.7(3) . .
C6 C5 C47 C48 149.9(3) . .
C4 C5 C47 C48 -20.3(4) . .
C56 C47 C48 C49 -0.6(4) . .
C5 C47 C48 C49 -169.7(3) . .
C47 C48 C49 C50 6.0(5) . .
C48 C49 C50 C55 -2.7(5) . .
C48 C49 C50 C51 174.0(3) . .
C55 C50 C51 C52 5.2(5) . .
C49 C50 C51 C52 -171.6(3) . .
C50 C51 C52 C53 1.1(6) . .
C51 C52 C53 C54 -3.9(6) . .
C52 C53 C54 C55 0.2(5) . .
C49 C50 C55 C54 168.3(3) . .
C51 C50 C55 C54 -8.6(4) . .
C49 C50 C55 C56 -5.6(4) . .
C51 C50 C55 C56 177.6(3) . .
C53 C54 C55 C50 6.0(5) . .
C53 C54 C55 C56 179.6(3) . .
C48 C47 C56 C55 -7.6(4) . .
C5 C47 C56 C55 161.4(2) . .
C48 C47 C56 C57 176.7(2) . .
C5 C47 C56 C57 -14.3(4) . .
C50 C55 C56 C47 10.6(4) . .
C54 C55 C56 C47 -162.9(3) . .
C50 C55 C56 C57 -174.0(3) . .
C54 C55 C56 C57 12.5(4) . .
C47 C56 C57 C66 30.5(4) . .
C55 C56 C57 C66 -144.9(3) . .
C47 C56 C57 C58 -145.0(3) . .
C55 C56 C57 C58 39.6(4) . .
C66 C57 C58 C59 -165.0(3) . .
C56 C57 C58 C59 10.5(4) . .
C66 C57 C58 C63 10.2(4) . .
C56 C57 C58 C63 -174.3(3) . .
C63 C58 C59 C60 5.5(4) . .
C57 C58 C59 C60 -179.2(3) . .
C58 C59 C60 C61 0.3(5) . .
C59 C60 C61 C62 -3.5(5) . .
C60 C61 C62 C63 0.8(5) . .
C61 C62 C63 C64 -172.3(3) . .
C61 C62 C63 C58 5.1(5) . .
C59 C58 C63 C62 -8.1(4) . .
C57 C58 C63 C62 176.4(3) . .
C59 C58 C63 C64 169.4(3) . .
C57 C58 C63 C64 -6.1(4) . .
C62 C63 C64 C65 176.2(3) . .
C58 C63 C64 C65 -1.3(4) . .
C63 C64 C65 C66 4.6(4) . .
C56 C57 C66 C65 177.1(2) . .
C58 C57 C66 C65 -7.1(4) . .
C56 C57 C66 C6 -13.8(4) . .
C58 C57 C66 C6 162.0(2) . .
C64 C65 C66 C57 -0.2(4) . .
C64 C65 C66 C6 -169.4(3) . .
C5 C6 C66 C57 -19.6(4) . .
C1 C6 C66 C57 170.3(3) . .
C5 C6 C66 C65 149.6(3) . .
C1 C6 C66 C65 -20.5(4) . .
C68 C67 C68 C67 -16.1(6) 3_665 2_655
C69 C67 C68 C67 155.8(2) . 2_655
C68 C67 C68 C88 153.4(2) 3_665 .
C69 C67 C68 C88 -34.8(4) . .
C68 C67 C69 C78 19.1(4) . .
C68 C67 C69 C78 -169.4(3) 3_665 .
C68 C67 C69 C70 -150.5(3) . .
C68 C67 C69 C70 21.0(4) 3_665 .
C78 C69 C70 C71 1.3(5) . .
C67 C69 C70 C71 170.9(3) . .
C69 C70 C71 C72 -6.4(5) . .
C70 C71 C72 C77 2.1(5) . .
C70 C71 C72 C73 -172.5(4) . .
C77 C72 C73 C74 -3.8(6) . .
C71 C72 C73 C74 170.8(4) . .
C72 C73 C74 C75 -2.3(7) . .
C73 C74 C75 C76 4.3(7) . .
C74 C75 C76 C77 -0.3(6) . .
C71 C72 C77 C76 -167.2(3) . .
C73 C72 C77 C76 7.4(5) . .
C71 C72 C77 C78 6.9(5) . .
C73 C72 C77 C78 -178.4(3) . .
C75 C76 C77 C72 -5.5(6) . .
C75 C76 C77 C78 -179.5(4) . .
C70 C69 C78 C77 7.6(4) . .
C67 C69 C78 C77 -162.1(3) . .
C70 C69 C78 C79 -176.5(3) . .
C67 C69 C78 C79 13.8(4) . .
C72 C77 C78 C69 -11.7(5) . .
C76 C77 C78 C69 162.1(3) . .
C72 C77 C78 C79 172.7(3) . .
C76 C77 C78 C79 -13.4(5) . .
C69 C78 C79 C88 -30.1(4) . .
C77 C78 C79 C88 145.5(3) . .
C69 C78 C79 C80 144.4(3) . .
C77 C78 C79 C80 -40.0(4) . .
C88 C79 C80 C81 165.2(3) . .
C78 C79 C80 C81 -9.2(5) . .
C88 C79 C80 C85 -9.6(4) . .
C78 C79 C80 C85 176.0(3) . .
C79 C80 C81 C82 179.9(3) . .
C85 C80 C81 C82 -5.2(5) . .
C80 C81 C82 C83 -0.1(6) . .
C81 C82 C83 C84 5.0(6) . .
C82 C83 C84 C85 -4.3(5) . .
C83 C84 C85 C86 175.9(3) . .
C83 C84 C85 C80 -1.2(5) . .
C81 C80 C85 C84 5.8(4) . .
C79 C80 C85 C84 -178.8(3) . .
C81 C80 C85 C86 -171.3(3) . .
C79 C80 C85 C86 4.1(4) . .
C84 C85 C86 C87 -174.5(3) . .
C80 C85 C86 C87 2.6(5) . .
C85 C86 C87 C88 -4.0(5) . .
C80 C79 C88 C87 8.5(4) . .
C78 C79 C88 C87 -176.8(3) . .
C80 C79 C88 C68 -160.5(3) . .
C78 C79 C88 C68 14.1(4) . .
C86 C87 C88 C79 -1.6(5) . .
C86 C87 C88 C68 167.6(3) . .
C67 C68 C88 C79 18.5(4) . .
C67 C68 C88 C79 -172.5(3) 2_655 .
C67 C68 C88 C87 -150.6(3) . .
C67 C68 C88 C87 18.4(4) 2_655 .
C89 C90 C91 C92 168(3) . .
Cl3 C96 Cl4 Cl4 158(6) . 12_655
Cl3 C96 Cl4 Cl4 87(6) . 11_565
