#------------------------------------------------------------------------------
#$Date: 2016-02-04 05:38:05 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175703 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/18/4031842.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_4031842
loop_
_publ_author_name
'Ikemoto, Koki'
'Yoshii, Asami'
'Izumi, Tomoo'
'Taka, Hideo'
'Kita, Hiroshi'
'Xue, Jing Yang'
'Kobayashi, Ryo'
'Sato, Sota'
'Isobe, Hiroyuki'
_publ_section_title
;
 Modular Synthesis of Aromatic Hydrocarbon Macrocycles for Simplified,
 Single-Layer Organic Light-Emitting Devices.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              662
_journal_page_last               666
_journal_paper_doi               10.1021/acs.joc.5b02620
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C86.5 H74.5 Cl7.5'
_chemical_formula_sum            'C86.5 H74.5 Cl7.5'
_chemical_formula_weight         1379.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.265(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   64.223(19)
_cell_length_b                   7.8923(19)
_cell_length_c                   32.435(10)
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      25.70
_cell_volume                     14614(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1642
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            94064
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.718
_diffrn_reflns_theta_min         3.066
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.991
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5768.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     898
_refine_ls_number_reflns         13357
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1877P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8286
_reflns_number_total             13357
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            jo5b02620_si_002.cif
_cod_data_source_block           KI-02-160-monoclinic
_cod_database_code               4031842
loop_
_space_group_symop_operation_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_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
C1A C 0.52623(9) 0.0788(7) 0.47741(19) 0.0511(12) Uani 1 1 d . . . . .
H1AA H 0.5204 -0.0374 0.4654 0.061 Uiso 1 1 calc R U . . .
Cl1A Cl 0.50283(2) 0.19769(14) 0.47601(4) 0.0415(3) Uani 1 1 d . . . . .
Cl2A Cl 0.54844(3) 0.0610(2) 0.53467(6) 0.0797(5) Uani 1 1 d . . . . .
Cl3A Cl 0.53645(3) 0.1732(2) 0.44108(7) 0.0820(5) Uani 1 1 d . . . . .
C1B C 0.72198(13) 0.6772(9) 0.5219(3) 0.056(2) Uani 0.749(5) 1 d D . P A 1
H1BA H 0.7184 0.7918 0.5071 0.067 Uiso 0.749(5) 1 calc R U P A 1
Cl1B Cl 0.73476(3) 0.5546(2) 0.49365(5) 0.0427(5) Uani 0.749(5) 1 d D . P A 1
Cl2B Cl 0.74285(6) 0.7039(3) 0.58104(7) 0.0823(10) Uani 0.749(5) 1 d D . P A 1
Cl3B Cl 0.69581(5) 0.5877(4) 0.51377(12) 0.0925(10) Uani 0.749(5) 1 d D . P A 1
C1D C 0.7264(4) 0.697(3) 0.5504(7) 0.108(12) Uani 0.251(5) 1 d D U P A 2
H1DA H 0.7181 0.8088 0.5423 0.130 Uiso 0.251(5) 1 calc R U P A 2
Cl1D Cl 0.7263(2) 0.6162(12) 0.5995(4) 0.122(4) Uani 0.251(5) 1 d D . P A 2
Cl2D Cl 0.7561(2) 0.7241(16) 0.5638(5) 0.144(5) Uani 0.251(5) 1 d D . P A 2
Cl3D Cl 0.7129(4) 0.5548(16) 0.5050(3) 0.202(14) Uani 0.251(5) 1 d D . P A 2
C1C C 0.99180(19) 0.2125(19) 0.7457(5) 0.074(4) Uani 0.5 1 d . . P B -1
H1CA H 0.9746 0.2099 0.7356 0.089 Uiso 0.5 1 calc R U P B -1
Cl1C Cl 1.0051(2) 0.1165(18) 0.7965(4) 0.154(5) Uani 0.5 1 d . . P . .
Cl3C Cl 0.99710(10) 0.0968(6) 0.70252(19) 0.0520(10) Uani 0.5 1 d . . P . .
Cl2C Cl 1.0000 0.4165(4) 0.7500 0.1169(12) Uani 1 2 d S T P . .
C1 C 0.96742(6) 1.1383(5) 1.03240(12) 0.0212(7) Uani 1 1 d . . . . .
H1A H 0.9786 1.1349 1.0209 0.025 Uiso 1 1 calc R U . . .
C2 C 0.97516(6) 1.1570(4) 1.08007(12) 0.0203(7) Uani 1 1 d . . . . .
C3 C 0.95827(6) 1.1628(5) 1.09614(12) 0.0222(7) Uani 1 1 d . . . . .
H3A H 0.9632 1.1771 1.1284 0.027 Uiso 1 1 calc R U . . .
C4 C 0.93453(6) 1.1480(5) 1.06584(12) 0.0231(8) Uani 1 1 d . . . . .
C5 C 0.92745(6) 1.1305(5) 1.01846(12) 0.0222(8) Uani 1 1 d . . . . .
H5A H 0.9112 1.1227 0.9976 0.027 Uiso 1 1 calc R U . . .
C6 C 0.94367(6) 1.1243(4) 1.00118(11) 0.0203(7) Uani 1 1 d . . . . .
C7 C 0.91631(6) 1.1452(5) 1.08266(12) 0.0257(8) Uani 1 1 d . . . . .
C8 C 0.91344(7) 0.9982(6) 1.10359(13) 0.0312(9) Uani 1 1 d . . . . .
C9 C 0.89611(7) 0.9946(6) 1.11840(14) 0.0370(10) Uani 1 1 d . . . . .
H9A H 0.8937 0.8944 1.1319 0.044 Uiso 1 1 calc R U . . .
C10 C 0.88232(7) 1.1370(7) 1.11344(15) 0.0410(11) Uani 1 1 d . . . . .
H10A H 0.8708 1.1350 1.1241 0.049 Uiso 1 1 calc R U . . .
C11 C 0.88549(7) 1.2775(6) 1.09339(15) 0.0401(11) Uani 1 1 d . . . . .
H11A H 0.8760 1.3739 1.0903 0.048 Uiso 1 1 calc R U . . .
C12 C 0.90216(7) 1.2872(6) 1.07696(14) 0.0327(9) Uani 1 1 d . . . . .
C13 C 0.92803(9) 0.8442(6) 1.10815(18) 0.0435(11) Uani 1 1 d . . . . .
H13A H 0.9238 0.7536 1.1235 0.065 Uiso 1 1 calc R U . . .
H13B H 0.9252 0.8062 1.0773 0.065 Uiso 1 1 calc R U . . .
H13C H 0.9446 0.8722 1.1266 0.065 Uiso 1 1 calc R U . . .
C14 C 0.90443(9) 1.4435(6) 1.05256(19) 0.0464(11) Uani 1 1 d . . . . .
H14A H 0.9170 1.4266 1.0437 0.070 Uiso 1 1 calc R U . . .
H14B H 0.8896 1.4642 1.0247 0.070 Uiso 1 1 calc R U . . .
H14C H 0.9082 1.5411 1.0734 0.070 Uiso 1 1 calc R U . . .
C15 C 0.95016(6) 1.0152(5) 0.93540(12) 0.0217(7) Uani 1 1 d . . . . .
H15A H 0.9645 0.9668 0.9576 0.026 Uiso 1 1 calc R U . . .
C16 C 0.93618(6) 1.1033(5) 0.95056(12) 0.0223(8) Uani 1 1 d . . . . .
C17 C 0.91512(6) 1.1725(5) 0.91784(12) 0.0223(8) Uani 1 1 d . . . . .
H17A H 0.9055 1.2340 0.9278 0.027 Uiso 1 1 calc R U . . .
C18 C 0.90797(6) 1.1523(5) 0.87058(12) 0.0229(8) Uani 1 1 d . . . . .
C19 C 0.92224(6) 1.0657(5) 0.85602(12) 0.0230(8) Uani 1 1 d . . . . .
H19A H 0.9175 1.0532 0.8238 0.028 Uiso 1 1 calc R U . . .
C20 C 0.94365(6) 0.9964(5) 0.88835(12) 0.0213(7) Uani 1 1 d . . . . .
C21 C 0.88494(6) 1.2307(5) 0.83717(12) 0.0228(8) Uani 1 1 d . . . . .
C22 C 0.86431(6) 1.1370(5) 0.82313(13) 0.0276(8) Uani 1 1 d . . . . .
C23 C 0.84273(7) 1.2153(5) 0.79648(13) 0.0301(9) Uani 1 1 d . . . . .
H23A H 0.8286 1.1530 0.7870 0.036 Uiso 1 1 calc R U . . .
C24 C 0.84192(7) 1.3839(5) 0.78379(13) 0.0305(9) Uani 1 1 d . . . . .
H24A H 0.8272 1.4375 0.7662 0.037 Uiso 1 1 calc R U . . .
C25 C 0.86238(7) 1.4739(5) 0.79671(13) 0.0300(9) Uani 1 1 d . . . . .
H25A H 0.8616 1.5883 0.7870 0.036 Uiso 1 1 calc R U . . .
C26 C 0.88419(6) 1.3998(5) 0.82380(12) 0.0267(8) Uani 1 1 d . . . . .
C27 C 0.86494(8) 0.9541(6) 0.83667(18) 0.0445(11) Uani 1 1 d . . . . .
H27A H 0.8812 0.9183 0.8552 0.067 Uiso 1 1 calc R U . . .
H27B H 0.8564 0.9406 0.8550 0.067 Uiso 1 1 calc R U . . .
H27C H 0.8575 0.8841 0.8087 0.067 Uiso 1 1 calc R U . . .
C28 C 0.90622(7) 1.5014(6) 0.83758(16) 0.0376(10) Uani 1 1 d . . . . .
H28A H 0.9199 1.4309 0.8564 0.056 Uiso 1 1 calc R U . . .
H28B H 0.9071 1.5392 0.8097 0.056 Uiso 1 1 calc R U . . .
H28C H 0.9060 1.6003 0.8557 0.056 Uiso 1 1 calc R U . . .
C29 C 0.98379(6) 0.9194(5) 0.89982(11) 0.0205(7) Uani 1 1 d . . . . .
H29A H 0.9900 0.9948 0.9255 0.025 Uiso 1 1 calc R U . . .
C30 C 0.95943(6) 0.9033(5) 0.87389(12) 0.0220(8) Uani 1 1 d . . . . .
C31 C 0.95072(6) 0.7946(4) 0.83546(12) 0.0210(7) Uani 1 1 d . . . . .
H31A H 0.9343 0.7834 0.8171 0.025 Uiso 1 1 calc R U . . .
C32 C 0.96566(6) 0.7032(5) 0.82380(12) 0.0222(8) Uani 1 1 d . . . . .
C33 C 0.98994(6) 0.7213(5) 0.85041(12) 0.0219(7) Uani 1 1 d . . . . .
H33A H 1.0002 0.6603 0.8421 0.026 Uiso 1 1 calc R U . . .
C34 C 0.99919(6) 0.8278(5) 0.88894(12) 0.0215(7) Uani 1 1 d . . . . .
C35 C 0.95559(6) 0.5713(5) 0.78691(13) 0.0269(8) Uani 1 1 d . . . . .
C36 C 0.94528(7) 0.6129(6) 0.73999(13) 0.0329(9) Uani 1 1 d . . . . .
C37 C 0.93507(8) 0.4829(7) 0.70756(15) 0.0453(12) Uani 1 1 d . . . . .
H37A H 0.9280 0.5086 0.6754 0.054 Uiso 1 1 calc R U . . .
C38 C 0.93506(8) 0.3175(7) 0.72170(17) 0.0474(12) Uani 1 1 d . . . . .
H38A H 0.9278 0.2314 0.6991 0.057 Uiso 1 1 calc R U . . .
C39 C 0.94546(8) 0.2760(6) 0.76801(16) 0.0410(10) Uani 1 1 d . . . . .
H39A H 0.9454 0.1619 0.7773 0.049 Uiso 1 1 calc R U . . .
C40 C 0.95611(7) 0.4021(5) 0.80124(15) 0.0323(9) Uani 1 1 d . . . . .
C41 C 0.94517(8) 0.7918(6) 0.72434(14) 0.0427(11) Uani 1 1 d . . . . .
H41A H 0.9372 0.7963 0.6904 0.064 Uiso 1 1 calc R U . . .
H41B H 0.9369 0.8645 0.7366 0.064 Uiso 1 1 calc R U . . .
H41C H 0.9613 0.8316 0.7358 0.064 Uiso 1 1 calc R U . . .
C42 C 0.96750(8) 0.3543(5) 0.85125(15) 0.0359(9) Uani 1 1 d . . . . .
H42A H 0.9742 0.4555 0.8703 0.054 Uiso 1 1 calc R U . . .
H42B H 0.9558 0.3038 0.8591 0.054 Uiso 1 1 calc R U . . .
H42C H 0.9800 0.2720 0.8573 0.054 Uiso 1 1 calc R U . . .
C43 C 0.75824(6) 0.7458(5) 0.09752(12) 0.0228(8) Uani 1 1 d . . . . .
H43A H 0.7532 0.7033 0.0670 0.027 Uiso 1 1 calc R U . . .
C44 C 0.78132(6) 0.7189(5) 0.13071(12) 0.0221(8) Uani 1 1 d . . . . .
C45 C 0.78825(6) 0.7801(5) 0.17536(12) 0.0216(7) Uani 1 1 d . . . . .
H45A H 0.8039 0.7629 0.1985 0.026 Uiso 1 1 calc R U . . .
C46 C 0.77267(6) 0.8660(4) 0.18675(12) 0.0213(7) Uani 1 1 d . . . . .
C47 C 0.74970(6) 0.8929(5) 0.15290(12) 0.0224(8) Uani 1 1 d . . . . .
H47A H 0.7390 0.9520 0.1606 0.027 Uiso 1 1 calc R U . . .
C48 C 0.74223(6) 0.8333(5) 0.10758(12) 0.0225(8) Uani 1 1 d . . . . .
C49 C 0.78061(6) 0.9293(5) 0.23545(12) 0.0260(8) Uani 1 1 d . . . . .
C50 C 0.77826(7) 0.8208(5) 0.26750(13) 0.0319(9) Uani 1 1 d . . . . .
C51 C 0.78579(9) 0.8774(7) 0.31285(14) 0.0487(13) Uani 1 1 d . . . . .
H51A H 0.7844 0.8056 0.3350 0.058 Uiso 1 1 calc R U . . .
C52 C 0.79514(10) 1.0371(8) 0.32546(16) 0.0598(16) Uani 1 1 d . . . . .
H52A H 0.8000 1.0754 0.3563 0.072 Uiso 1 1 calc R U . . .
C53 C 0.79761(8) 1.1429(7) 0.29390(17) 0.0486(13) Uani 1 1 d . . . . .
H53A H 0.8045 1.2515 0.3036 0.058 Uiso 1 1 calc R U . . .
C54 C 0.79010(7) 1.0923(5) 0.24830(14) 0.0342(9) Uani 1 1 d . . . . .
C55 C 0.76872(9) 0.6458(6) 0.25436(15) 0.0410(10) Uani 1 1 d . . . . .
H55A H 0.7643 0.6262 0.2215 0.061 Uiso 1 1 calc R U . . .
H55B H 0.7807 0.5634 0.2734 0.061 Uiso 1 1 calc R U . . .
H55C H 0.7549 0.6328 0.2596 0.061 Uiso 1 1 calc R U . . .
C56 C 0.79291(11) 1.2072(6) 0.2144(2) 0.0541(13) Uani 1 1 d . . . . .
H56A H 0.7867 1.1514 0.1841 0.081 Uiso 1 1 calc R U . . .
H56B H 0.7843 1.3128 0.2115 0.081 Uiso 1 1 calc R U . . .
H56C H 0.8096 1.2326 0.2255 0.081 Uiso 1 1 calc R U . . .
C57 C 0.71437(6) 0.8857(5) 0.02461(12) 0.0227(8) Uani 1 1 d . . . . .
H57A H 0.7275 0.8869 0.0184 0.027 Uiso 1 1 calc R U . . .
C58 C 0.71802(6) 0.8607(5) 0.07031(12) 0.0219(7) Uani 1 1 d . . . . .
C59 C 0.69841(6) 0.8609(5) 0.07837(12) 0.0230(8) Uani 1 1 d . . . . .
H59A H 0.7005 0.8445 0.1091 0.028 Uiso 1 1 calc R U . . .
C60 C 0.67580(6) 0.8848(5) 0.04248(12) 0.0228(8) Uani 1 1 d . . . . .
C61 C 0.67298(6) 0.9086(4) -0.00228(12) 0.0223(8) Uani 1 1 d . . . . .
H61A H 0.6577 0.9251 -0.0269 0.027 Uiso 1 1 calc R U . . .
C62 C 0.69196(6) 0.9088(5) -0.01188(12) 0.0215(7) Uani 1 1 d . . . . .
C63 C 0.65506(6) 0.8809(5) 0.05199(12) 0.0265(8) Uani 1 1 d . . . . .
C64 C 0.65152(7) 1.0143(6) 0.07655(14) 0.0349(10) Uani 1 1 d . . . . .
C65 C 0.63233(8) 1.0107(7) 0.08576(15) 0.0414(11) Uani 1 1 d . . . . .
H65A H 0.6301 1.1003 0.1029 0.050 Uiso 1 1 calc R U . . .
C66 C 0.61673(8) 0.8808(7) 0.07045(16) 0.0465(12) Uani 1 1 d . . . . .
H66A H 0.6037 0.8805 0.0769 0.056 Uiso 1 1 calc R U . . .
C67 C 0.61969(8) 0.7500(7) 0.04579(18) 0.0466(12) Uani 1 1 d . . . . .
H67A H 0.6085 0.6609 0.0349 0.056 Uiso 1 1 calc R U . . .
C68 C 0.63906(7) 0.7450(6) 0.03620(15) 0.0365(10) Uani 1 1 d . . . . .
C69 C 0.66799(9) 1.1616(7) 0.0933(2) 0.0557(14) Uani 1 1 d . . . . .
H69A H 0.6805 1.1460 0.0842 0.084 Uiso 1 1 calc R U . . .
H69B H 0.6594 1.2663 0.0794 0.084 Uiso 1 1 calc R U . . .
H69C H 0.6749 1.1691 0.1271 0.084 Uiso 1 1 calc R U . . .
C70 C 0.64267(9) 0.5986(6) 0.0112(2) 0.0492(12) Uani 1 1 d . . . . .
H70A H 0.6298 0.5174 0.0031 0.074 Uiso 1 1 calc R U . . .
H70B H 0.6430 0.6388 -0.0171 0.074 Uiso 1 1 calc R U . . .
H70C H 0.6576 0.5432 0.0313 0.074 Uiso 1 1 calc R U . . .
C71 C 0.70389(6) 0.8485(5) -0.07370(12) 0.0217(7) Uani 1 1 d . . . . .
H71A H 0.7152 0.7711 -0.0530 0.026 Uiso 1 1 calc R U . . .
C72 C 0.68945(6) 0.9348(4) -0.05926(11) 0.0202(7) Uani 1 1 d . . . . .
C73 C 0.67287(6) 1.0466(5) -0.09022(12) 0.0217(7) Uani 1 1 d . . . . .
H73A H 0.6629 1.1062 -0.0809 0.026 Uiso 1 1 calc R U . . .
C74 C 0.67067(6) 1.0728(5) -0.13464(12) 0.0213(7) Uani 1 1 d . . . . .
C75 C 0.68535(6) 0.9834(5) -0.14792(12) 0.0212(7) Uani 1 1 d . . . . .
H75A H 0.6837 0.9984 -0.1783 0.025 Uiso 1 1 calc R U . . .
C76 C 0.70231(6) 0.8725(5) -0.11761(12) 0.0216(7) Uani 1 1 d . . . . .
C77 C 0.65391(6) 1.2005(5) -0.16617(12) 0.0243(8) Uani 1 1 d . . . . .
C78 C 0.66103(8) 1.3701(5) -0.16155(14) 0.0339(9) Uani 1 1 d . . . . .
C79 C 0.64580(10) 1.4915(6) -0.19057(17) 0.0497(13) Uani 1 1 d . . . . .
H79A H 0.6507 1.6061 -0.1884 0.060 Uiso 1 1 calc R U . . .
C80 C 0.62335(11) 1.4458(7) -0.22283(16) 0.0579(16) Uani 1 1 d . . . . .
H80A H 0.6128 1.5295 -0.2424 0.069 Uiso 1 1 calc R U . . .
C81 C 0.61623(9) 1.2791(7) -0.22670(15) 0.0501(13) Uani 1 1 d . . . . .
H81A H 0.6008 1.2495 -0.2489 0.060 Uiso 1 1 calc R U . . .
C82 C 0.63130(7) 1.1535(6) -0.19864(13) 0.0340(9) Uani 1 1 d . . . . .
C83 C 0.68489(9) 1.4229(6) -0.12439(18) 0.0459(11) Uani 1 1 d . . . . .
H83A H 0.6934 1.3228 -0.1070 0.069 Uiso 1 1 calc R U . . .
H83B H 0.6937 1.4770 -0.1388 0.069 Uiso 1 1 calc R U . . .
H83C H 0.6831 1.5031 -0.1032 0.069 Uiso 1 1 calc R U . . .
C84 C 0.62341(8) 0.9717(7) -0.20296(16) 0.0437(11) Uani 1 1 d . . . . .
H84A H 0.6362 0.9019 -0.1806 0.066 Uiso 1 1 calc R U . . .
H84B H 0.6099 0.9638 -0.1966 0.066 Uiso 1 1 calc R U . . .
H84C H 0.6189 0.9312 -0.2345 0.066 Uiso 1 1 calc R U . . .
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
Cl2A C1A Cl1A 110.0(3) . .
Cl2A C1A Cl3A 111.8(3) . .
Cl1A C1A Cl3A 109.6(3) . .
Cl2A C1A H1AA 108.5 . .
Cl1A C1A H1AA 108.5 . .
Cl3A C1A H1AA 108.5 . .
Cl3B C1B Cl1B 110.3(4) . .
Cl3B C1B Cl2B 114.3(5) . .
Cl1B C1B Cl2B 108.9(4) . .
Cl3B C1B H1BA 107.7 . .
Cl1B C1B H1BA 107.7 . .
Cl2B C1B H1BA 107.7 . .
Cl1D C1D Cl3D 109.3(14) . .
Cl1D C1D Cl2D 106.2(14) . .
Cl3D C1D Cl2D 110.7(16) . .
Cl1D C1D H1DA 110.2 . .
Cl3D C1D H1DA 110.2 . .
Cl2D C1D H1DA 110.2 . .
Cl1C C1C Cl2C 110.9(10) . .
Cl1C C1C Cl3C 110.1(9) . .
Cl2C C1C Cl3C 112.4(6) . .
Cl1C C1C H1CA 107.7 . .
Cl2C C1C H1CA 107.7 . .
Cl3C C1C H1CA 107.7 . .
Cl3C Cl1C C1C 113(5) 2_756 .
Cl1C Cl3C C1C 36(5) 2_756 .
C6 C1 C2 121.8(3) . .
C6 C1 H1A 119.1 . .
C2 C1 H1A 119.1 . .
C1 C2 C3 118.1(3) . .
C1 C2 C34 118.5(3) . 5_777
C3 C2 C34 123.4(3) . 5_777
C4 C3 C2 121.3(3) . .
C4 C3 H3A 119.4 . .
C2 C3 H3A 119.4 . .
C3 C4 C5 119.0(3) . .
C3 C4 C7 122.0(3) . .
C5 C4 C7 119.0(3) . .
C6 C5 C4 121.4(3) . .
C6 C5 H5A 119.3 . .
C4 C5 H5A 119.3 . .
C5 C6 C1 118.4(3) . .
C5 C6 C16 121.6(3) . .
C1 C6 C16 120.0(3) . .
C8 C7 C12 120.4(3) . .
C8 C7 C4 119.1(3) . .
C12 C7 C4 120.5(4) . .
C7 C8 C9 119.0(4) . .
C7 C8 C13 120.3(4) . .
C9 C8 C13 120.6(4) . .
C10 C9 C8 120.5(4) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C11 C10 C9 119.4(4) . .
C11 C10 H10A 120.3 . .
C9 C10 H10A 120.3 . .
C10 C11 C12 122.7(4) . .
C10 C11 H11A 118.7 . .
C12 C11 H11A 118.7 . .
C11 C12 C7 118.0(4) . .
C11 C12 C14 121.3(4) . .
C7 C12 C14 120.7(4) . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 121.5(3) . .
C16 C15 H15A 119.3 . .
C20 C15 H15A 119.3 . .
C15 C16 C17 119.0(3) . .
C15 C16 C6 120.6(3) . .
C17 C16 C6 120.4(3) . .
C16 C17 C18 120.6(3) . .
C16 C17 H17A 119.7 . .
C18 C17 H17A 119.7 . .
C19 C18 C17 119.6(3) . .
C19 C18 C21 122.7(3) . .
C17 C18 C21 117.6(3) . .
C18 C19 C20 120.7(3) . .
C18 C19 H19A 119.6 . .
C20 C19 H19A 119.6 . .
C15 C20 C19 118.5(3) . .
C15 C20 C30 119.4(3) . .
C19 C20 C30 122.1(3) . .
C26 C21 C22 120.7(3) . .
C26 C21 C18 119.8(3) . .
C22 C21 C18 119.2(3) . .
C23 C22 C21 119.4(4) . .
C23 C22 C27 119.5(4) . .
C21 C22 C27 121.2(3) . .
C24 C23 C22 120.0(4) . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C25 C24 C23 120.2(4) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C24 C25 C26 121.2(4) . .
C24 C25 H25A 119.4 . .
C26 C25 H25A 119.4 . .
C25 C26 C21 118.5(4) . .
C25 C26 C28 120.0(4) . .
C21 C26 C28 121.5(3) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C34 C29 C30 121.8(3) . .
C34 C29 H29A 119.1 . .
C30 C29 H29A 119.1 . .
C31 C30 C29 118.0(3) . .
C31 C30 C20 122.0(3) . .
C29 C30 C20 119.9(3) . .
C32 C31 C30 121.2(3) . .
C32 C31 H31A 119.4 . .
C30 C31 H31A 119.4 . .
C31 C32 C33 119.6(3) . .
C31 C32 C35 118.9(3) . .
C33 C32 C35 121.1(3) . .
C34 C33 C32 120.7(3) . .
C34 C33 H33A 119.6 . .
C32 C33 H33A 119.6 . .
C33 C34 C29 118.7(3) . .
C33 C34 C2 122.6(3) . 5_777
C29 C34 C2 118.7(3) . 5_777
C36 C35 C40 120.7(4) . .
C36 C35 C32 121.8(4) . .
C40 C35 C32 117.4(3) . .
C35 C36 C37 118.3(4) . .
C35 C36 C41 121.2(4) . .
C37 C36 C41 120.5(4) . .
C38 C37 C36 120.9(4) . .
C38 C37 H37A 119.5 . .
C36 C37 H37A 119.5 . .
C39 C38 C37 120.9(4) . .
C39 C38 H38A 119.6 . .
C37 C38 H38A 119.6 . .
C38 C39 C40 119.7(4) . .
C38 C39 H39A 120.2 . .
C40 C39 H39A 120.2 . .
C39 C40 C35 119.5(4) . .
C39 C40 C42 118.9(4) . .
C35 C40 C42 121.6(4) . .
C36 C41 H41A 109.5 . .
C36 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C36 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C48 122.2(3) . .
C44 C43 H43A 118.9 . .
C48 C43 H43A 118.9 . .
C45 C44 C43 118.1(3) . .
C45 C44 C76 122.3(3) . 7_665
C43 C44 C76 119.6(3) . 7_665
C46 C45 C44 121.3(3) . .
C46 C45 H45A 119.4 . .
C44 C45 H45A 119.4 . .
C45 C46 C47 119.7(3) . .
C45 C46 C49 120.1(3) . .
C47 C46 C49 120.2(3) . .
C46 C47 C48 120.3(3) . .
C46 C47 H47A 119.8 . .
C48 C47 H47A 119.8 . .
C43 C48 C47 118.4(3) . .
C43 C48 C58 119.4(3) . .
C47 C48 C58 122.2(3) . .
C54 C49 C50 121.2(3) . .
C54 C49 C46 120.5(3) . .
C50 C49 C46 118.3(3) . .
C51 C50 C49 118.8(4) . .
C51 C50 C55 119.7(4) . .
C49 C50 C55 121.4(3) . .
C52 C51 C50 120.0(5) . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C51 C52 C53 121.0(4) . .
C51 C52 H52A 119.5 . .
C53 C52 H52A 119.5 . .
C52 C53 C54 120.8(5) . .
C52 C53 H53A 119.6 . .
C54 C53 H53A 119.6 . .
C53 C54 C49 118.2(4) . .
C53 C54 C56 120.5(4) . .
C49 C54 C56 121.3(4) . .
C50 C55 H55A 109.5 . .
C50 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C50 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C62 C57 C58 121.5(3) . .
C62 C57 H57A 119.3 . .
C58 C57 H57A 119.3 . .
C59 C58 C57 117.9(3) . .
C59 C58 C48 123.0(3) . .
C57 C58 C48 119.1(3) . .
C60 C59 C58 121.7(3) . .
C60 C59 H59A 119.1 . .
C58 C59 H59A 119.1 . .
C61 C60 C59 118.4(3) . .
C61 C60 C63 121.0(3) . .
C59 C60 C63 120.6(3) . .
C62 C61 C60 121.7(3) . .
C62 C61 H61A 119.1 . .
C60 C61 H61A 119.1 . .
C61 C62 C57 118.7(3) . .
C61 C62 C72 122.8(3) . .
C57 C62 C72 118.5(3) . .
C64 C63 C68 119.8(4) . .
C64 C63 C60 119.5(4) . .
C68 C63 C60 120.6(4) . .
C65 C64 C63 119.8(4) . .
C65 C64 C69 119.0(4) . .
C63 C64 C69 121.2(4) . .
C66 C65 C64 120.8(4) . .
C66 C65 H65A 119.6 . .
C64 C65 H65A 119.6 . .
C65 C66 C67 120.4(4) . .
C65 C66 H66A 119.8 . .
C67 C66 H66A 119.8 . .
C66 C67 C68 121.3(4) . .
C66 C67 H67A 119.3 . .
C68 C67 H67A 119.3 . .
C63 C68 C67 117.8(4) . .
C63 C68 C70 121.3(4) . .
C67 C68 C70 120.9(4) . .
C64 C69 H69A 109.5 . .
C64 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C64 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 C71 C76 121.9(3) . .
C72 C71 H71A 119.0 . .
C76 C71 H71A 119.0 . .
C71 C72 C73 118.3(3) . .
C71 C72 C62 120.5(3) . .
C73 C72 C62 121.2(3) . .
C72 C73 C74 121.3(3) . .
C72 C73 H73A 119.3 . .
C74 C73 H73A 119.3 . .
C75 C74 C73 118.7(3) . .
C75 C74 C77 120.6(3) . .
C73 C74 C77 120.6(3) . .
C76 C75 C74 121.4(3) . .
C76 C75 H75A 119.3 . .
C74 C75 H75A 119.3 . .
C75 C76 C71 118.3(3) . .
C75 C76 C44 122.0(3) . 7_665
C71 C76 C44 119.7(3) . 7_665
C82 C77 C78 120.7(4) . .
C82 C77 C74 120.9(4) . .
C78 C77 C74 118.4(3) . .
C79 C78 C77 119.6(4) . .
C79 C78 C83 119.6(4) . .
C77 C78 C83 120.7(4) . .
C78 C79 C80 119.9(5) . .
C78 C79 H79A 120.0 . .
C80 C79 H79A 120.0 . .
C81 C80 C79 120.3(4) . .
C81 C80 H80A 119.9 . .
C79 C80 H80A 119.9 . .
C80 C81 C82 121.1(5) . .
C80 C81 H81A 119.4 . .
C82 C81 H81A 119.4 . .
C81 C82 C77 118.3(4) . .
C81 C82 C84 120.9(4) . .
C77 C82 C84 120.8(4) . .
C78 C83 H83A 109.5 . .
C78 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C78 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C82 C84 H84A 109.5 . .
C82 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C82 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A Cl2A 1.754(6) .
C1A Cl1A 1.755(5) .
C1A Cl3A 1.756(6) .
C1A H1AA 1.0000 .
C1B Cl3B 1.729(8) .
C1B Cl1B 1.771(8) .
C1B Cl2B 1.780(8) .
C1B H1BA 1.0000 .
C1D Cl1D 1.718(19) .
C1D Cl3D 1.737(18) .
C1D Cl2D 1.760(19) .
C1D H1DA 1.0000 .
C1C Cl1C 1.654(17) .
C1C Cl2C 1.680(15) .
C1C Cl3C 1.829(16) .
C1C H1CA 1.0000 .
Cl1C Cl3C 0.221(19) 2_756
Cl3C Cl1C 0.221(19) 2_756
C1 C6 1.396(5) .
C1 C2 1.398(5) .
C1 H1A 0.9500 .
C2 C3 1.403(5) .
C2 C34 1.490(5) 5_777
C3 C4 1.390(5) .
C3 H3A 0.9500 .
C4 C5 1.395(5) .
C4 C7 1.501(5) .
C5 C6 1.391(5) .
C5 H5A 0.9500 .
C6 C16 1.494(5) .
C7 C8 1.398(6) .
C7 C12 1.401(6) .
C8 C9 1.400(6) .
C8 C13 1.500(6) .
C9 C10 1.394(7) .
C9 H9A 0.9500 .
C10 C11 1.348(7) .
C10 H10A 0.9500 .
C11 C12 1.400(6) .
C11 H11A 0.9500 .
C12 C14 1.508(7) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.392(5) .
C15 C20 1.393(5) .
C15 H15A 0.9500 .
C16 C17 1.392(5) .
C17 C18 1.393(5) .
C17 H17A 0.9500 .
C18 C19 1.388(5) .
C18 C21 1.509(5) .
C19 C20 1.403(5) .
C19 H19A 0.9500 .
C20 C30 1.491(5) .
C21 C26 1.398(6) .
C21 C22 1.399(6) .
C22 C23 1.397(5) .
C22 C27 1.504(6) .
C23 C24 1.387(6) .
C23 H23A 0.9500 .
C24 C25 1.379(6) .
C24 H24A 0.9500 .
C25 C26 1.396(6) .
C25 H25A 0.9500 .
C26 C28 1.505(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C34 1.394(5) .
C29 C30 1.402(5) .
C29 H29A 0.9500 .
C30 C31 1.401(5) .
C31 C32 1.384(5) .
C31 H31A 0.9500 .
C32 C33 1.402(5) .
C32 C35 1.491(5) .
C33 C34 1.394(5) .
C33 H33A 0.9500 .
C34 C2 1.490(5) 5_777
C35 C36 1.392(6) .
C35 C40 1.410(6) .
C36 C37 1.399(6) .
C36 C41 1.500(7) .
C37 C38 1.384(8) .
C37 H37A 0.9500 .
C38 C39 1.375(7) .
C38 H38A 0.9500 .
C39 C40 1.394(6) .
C39 H39A 0.9500 .
C40 C42 1.491(6) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.393(5) .
C43 C48 1.395(5) .
C43 H43A 0.9500 .
C44 C45 1.392(5) .
C44 C76 1.489(5) 7_665
C45 C46 1.391(5) .
C45 H45A 0.9500 .
C46 C47 1.394(5) .
C46 C49 1.506(5) .
C47 C48 1.402(5) .
C47 H47A 0.9500 .
C48 C58 1.485(5) .
C49 C54 1.402(6) .
C49 C50 1.407(6) .
C50 C51 1.395(6) .
C50 C55 1.492(7) .
C51 C52 1.376(8) .
C51 H51A 0.9500 .
C52 C53 1.385(9) .
C52 H52A 0.9500 .
C53 C54 1.388(6) .
C53 H53A 0.9500 .
C54 C56 1.498(7) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C62 1.394(5) .
C57 C58 1.405(5) .
C57 H57A 0.9500 .
C58 C59 1.399(5) .
C59 C60 1.397(5) .
C59 H59A 0.9500 .
C60 C61 1.391(5) .
C60 C63 1.498(5) .
C61 C62 1.389(5) .
C61 H61A 0.9500 .
C62 C72 1.484(5) .
C63 C64 1.400(6) .
C63 C68 1.410(6) .
C64 C65 1.395(6) .
C64 C69 1.496(7) .
C65 C66 1.359(8) .
C65 H65A 0.9500 .
C66 C67 1.371(8) .
C66 H66A 0.9500 .
C67 C68 1.415(6) .
C67 H67A 0.9500 .
C68 C70 1.489(7) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.393(5) .
C71 C76 1.393(5) .
C71 H71A 0.9500 .
C72 C73 1.393(5) .
C73 C74 1.397(5) .
C73 H73A 0.9500 .
C74 C75 1.395(5) .
C74 C77 1.487(5) .
C75 C76 1.392(5) .
C75 H75A 0.9500 .
C76 C44 1.489(5) 7_665
C77 C82 1.398(6) .
C77 C78 1.400(6) .
C78 C79 1.385(6) .
C78 C83 1.511(7) .
C79 C80 1.386(9) .
C79 H79A 0.9500 .
C80 C81 1.379(8) .
C80 H80A 0.9500 .
C81 C82 1.393(6) .
C81 H81A 0.9500 .
C82 C84 1.507(7) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
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
Cl2C C1C Cl1C Cl3C 147(6) . 2_756
Cl3C C1C Cl1C Cl3C -88(6) . 2_756
Cl1C C1C Cl3C Cl1C 166(8) . 2_756
Cl2C C1C Cl3C Cl1C -70(8) . 2_756
C6 C1 C2 C3 -0.4(5) . .
C6 C1 C2 C34 -179.6(3) . 5_777
C1 C2 C3 C4 0.9(5) . .
C34 C2 C3 C4 -180.0(3) 5_777 .
C2 C3 C4 C5 -1.3(6) . .
C2 C3 C4 C7 176.9(4) . .
C3 C4 C5 C6 1.3(6) . .
C7 C4 C5 C6 -177.0(3) . .
C4 C5 C6 C1 -0.8(6) . .
C4 C5 C6 C16 179.2(3) . .
C2 C1 C6 C5 0.4(5) . .
C2 C1 C6 C16 -179.6(3) . .
C3 C4 C7 C8 -75.5(5) . .
C5 C4 C7 C8 102.7(4) . .
C3 C4 C7 C12 105.3(4) . .
C5 C4 C7 C12 -76.5(5) . .
C12 C7 C8 C9 0.5(6) . .
C4 C7 C8 C9 -178.7(3) . .
C12 C7 C8 C13 177.9(4) . .
C4 C7 C8 C13 -1.4(6) . .
C7 C8 C9 C10 -1.6(6) . .
C13 C8 C9 C10 -179.0(4) . .
C8 C9 C10 C11 1.3(6) . .
C9 C10 C11 C12 0.2(7) . .
C10 C11 C12 C7 -1.3(6) . .
C10 C11 C12 C14 176.9(4) . .
C8 C7 C12 C11 0.9(6) . .
C4 C7 C12 C11 -179.9(4) . .
C8 C7 C12 C14 -177.3(4) . .
C4 C7 C12 C14 1.9(6) . .
C20 C15 C16 C17 0.7(6) . .
C20 C15 C16 C6 -179.1(3) . .
C5 C6 C16 C15 -147.2(4) . .
C1 C6 C16 C15 32.8(5) . .
C5 C6 C16 C17 33.0(5) . .
C1 C6 C16 C17 -146.9(4) . .
C15 C16 C17 C18 0.7(6) . .
C6 C16 C17 C18 -179.6(3) . .
C16 C17 C18 C19 -1.4(6) . .
C16 C17 C18 C21 180.0(3) . .
C17 C18 C19 C20 0.8(6) . .
C21 C18 C19 C20 179.3(4) . .
C16 C15 C20 C19 -1.3(5) . .
C16 C15 C20 C30 179.0(3) . .
C18 C19 C20 C15 0.5(6) . .
C18 C19 C20 C30 -179.7(3) . .
C19 C18 C21 C26 -92.4(5) . .
C17 C18 C21 C26 86.2(4) . .
C19 C18 C21 C22 93.1(5) . .
C17 C18 C21 C22 -88.4(4) . .
C26 C21 C22 C23 -1.7(5) . .
C18 C21 C22 C23 172.8(3) . .
C26 C21 C22 C27 179.0(4) . .
C18 C21 C22 C27 -6.5(5) . .
C21 C22 C23 C24 0.6(6) . .
C27 C22 C23 C24 180.0(4) . .
C22 C23 C24 C25 1.2(6) . .
C23 C24 C25 C26 -1.9(6) . .
C24 C25 C26 C21 0.9(5) . .
C24 C25 C26 C28 -179.7(4) . .
C22 C21 C26 C25 0.9(5) . .
C18 C21 C26 C25 -173.5(3) . .
C22 C21 C26 C28 -178.5(4) . .
C18 C21 C26 C28 7.1(5) . .
C34 C29 C30 C31 -1.6(5) . .
C34 C29 C30 C20 176.6(3) . .
C15 C20 C30 C31 141.3(4) . .
C19 C20 C30 C31 -38.4(5) . .
C15 C20 C30 C29 -36.8(5) . .
C19 C20 C30 C29 143.5(4) . .
C29 C30 C31 C32 1.2(5) . .
C20 C30 C31 C32 -177.0(3) . .
C30 C31 C32 C33 -1.0(5) . .
C30 C31 C32 C35 171.3(3) . .
C31 C32 C33 C34 1.2(5) . .
C35 C32 C33 C34 -170.9(3) . .
C32 C33 C34 C29 -1.6(5) . .
C32 C33 C34 C2 176.1(3) . 5_777
C30 C29 C34 C33 1.8(5) . .
C30 C29 C34 C2 -176.0(3) . 5_777
C31 C32 C35 C36 80.7(5) . .
C33 C32 C35 C36 -107.2(4) . .
C31 C32 C35 C40 -97.1(4) . .
C33 C32 C35 C40 75.1(5) . .
C40 C35 C36 C37 1.3(6) . .
C32 C35 C36 C37 -176.4(4) . .
C40 C35 C36 C41 -178.4(4) . .
C32 C35 C36 C41 3.9(6) . .
C35 C36 C37 C38 0.4(7) . .
C41 C36 C37 C38 -179.9(4) . .
C36 C37 C38 C39 -1.1(7) . .
C37 C38 C39 C40 0.1(7) . .
C38 C39 C40 C35 1.5(6) . .
C38 C39 C40 C42 -179.4(4) . .
C36 C35 C40 C39 -2.2(6) . .
C32 C35 C40 C39 175.5(4) . .
C36 C35 C40 C42 178.7(4) . .
C32 C35 C40 C42 -3.5(6) . .
C48 C43 C44 C45 0.9(5) . .
C48 C43 C44 C76 -178.9(3) . 7_665
C43 C44 C45 C46 -0.1(5) . .
C76 C44 C45 C46 179.7(3) 7_665 .
C44 C45 C46 C47 -0.5(5) . .
C44 C45 C46 C49 179.4(3) . .
C45 C46 C47 C48 0.3(5) . .
C49 C46 C47 C48 -179.7(3) . .
C44 C43 C48 C47 -1.1(5) . .
C44 C43 C48 C58 178.7(3) . .
C46 C47 C48 C43 0.5(5) . .
C46 C47 C48 C58 -179.3(3) . .
C45 C46 C49 C54 90.3(4) . .
C47 C46 C49 C54 -89.8(5) . .
C45 C46 C49 C50 -89.7(4) . .
C47 C46 C49 C50 90.3(4) . .
C54 C49 C50 C51 -0.6(6) . .
C46 C49 C50 C51 179.3(4) . .
C54 C49 C50 C55 -178.5(4) . .
C46 C49 C50 C55 1.4(6) . .
C49 C50 C51 C52 0.4(7) . .
C55 C50 C51 C52 178.4(5) . .
C50 C51 C52 C53 -1.0(8) . .
C51 C52 C53 C54 1.8(8) . .
C52 C53 C54 C49 -1.9(7) . .
C52 C53 C54 C56 -179.8(5) . .
C50 C49 C54 C53 1.3(6) . .
C46 C49 C54 C53 -178.6(4) . .
C50 C49 C54 C56 179.2(4) . .
C46 C49 C54 C56 -0.7(6) . .
C62 C57 C58 C59 -0.5(5) . .
C62 C57 C58 C48 178.8(3) . .
C43 C48 C58 C59 145.2(4) . .
C47 C48 C58 C59 -35.0(5) . .
C43 C48 C58 C57 -34.0(5) . .
C47 C48 C58 C57 145.8(4) . .
C57 C58 C59 C60 0.1(5) . .
C48 C58 C59 C60 -179.1(3) . .
C58 C59 C60 C61 0.1(5) . .
C58 C59 C60 C63 178.8(3) . .
C59 C60 C61 C62 0.1(5) . .
C63 C60 C61 C62 -178.6(3) . .
C60 C61 C62 C57 -0.5(5) . .
C60 C61 C62 C72 -179.7(3) . .
C58 C57 C62 C61 0.7(5) . .
C58 C57 C62 C72 179.9(3) . .
C61 C60 C63 C64 -110.5(4) . .
C59 C60 C63 C64 70.9(5) . .
C61 C60 C63 C68 69.1(5) . .
C59 C60 C63 C68 -109.5(4) . .
C68 C63 C64 C65 0.8(6) . .
C60 C63 C64 C65 -179.6(4) . .
C68 C63 C64 C69 -179.2(4) . .
C60 C63 C64 C69 0.4(6) . .
C63 C64 C65 C66 -1.2(6) . .
C69 C64 C65 C66 178.8(5) . .
C64 C65 C66 C67 0.3(7) . .
C65 C66 C67 C68 1.0(7) . .
C64 C63 C68 C67 0.4(6) . .
C60 C63 C68 C67 -179.2(4) . .
C64 C63 C68 C70 -178.1(4) . .
C60 C63 C68 C70 2.3(6) . .
C66 C67 C68 C63 -1.3(7) . .
C66 C67 C68 C70 177.2(5) . .
C76 C71 C72 C73 0.7(5) . .
C76 C71 C72 C62 -178.7(3) . .
C61 C62 C72 C71 -144.2(4) . .
C57 C62 C72 C71 36.6(5) . .
C61 C62 C72 C73 36.5(5) . .
C57 C62 C72 C73 -142.7(4) . .
C71 C72 C73 C74 -0.2(5) . .
C62 C72 C73 C74 179.2(3) . .
C72 C73 C74 C75 0.6(5) . .
C72 C73 C74 C77 -176.2(3) . .
C73 C74 C75 C76 -1.5(5) . .
C77 C74 C75 C76 175.3(3) . .
C74 C75 C76 C71 1.9(5) . .
C74 C75 C76 C44 -177.7(3) . 7_665
C72 C71 C76 C75 -1.5(5) . .
C72 C71 C76 C44 178.1(3) . 7_665
C75 C74 C77 C82 89.0(4) . .
C73 C74 C77 C82 -94.3(4) . .
C75 C74 C77 C78 -93.1(4) . .
C73 C74 C77 C78 83.6(5) . .
C82 C77 C78 C79 -2.3(6) . .
C74 C77 C78 C79 179.8(4) . .
C82 C77 C78 C83 176.0(4) . .
C74 C77 C78 C83 -2.0(5) . .
C77 C78 C79 C80 2.3(6) . .
C83 C78 C79 C80 -176.0(4) . .
C78 C79 C80 C81 -1.1(7) . .
C79 C80 C81 C82 -0.2(7) . .
C80 C81 C82 C77 0.3(6) . .
C80 C81 C82 C84 179.9(4) . .
C78 C77 C82 C81 1.0(6) . .
C74 C77 C82 C81 178.9(4) . .
C78 C77 C82 C84 -178.6(4) . .
C74 C77 C82 C84 -0.7(6) . .
