#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:59:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180283 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/69/7116970.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_7116970
loop_
_publ_author_name
'Ruth Dorel'
'Carlos Manzano'
'Maricarmen Grisoli'
'We-Hyo Soe'
'Christian Joachim'
'Antonio M. Echavarren'
_publ_section_title
;
 Tetrabenzocircumpyrene: a nanographene fragment with an embedded
 peripentacene core
;
_journal_name_full               Chem.Commun.
_journal_page_first              6932
_journal_paper_doi               10.1039/C5cc00693G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C66.15 H56.83 Cl0.45'
_chemical_formula_weight         867.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-11-24 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.625(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3755(6)
_cell_length_b                   26.1158(14)
_cell_length_c                   20.0039(14)
_cell_measurement_reflns_used    6501
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.35
_cell_volume                     4797.5(5)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22882
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         1.874
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         7790
_refine_ls_number_restraints     1192
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1187P)²+6.0171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2486
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4885
_reflns_number_total             7790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc00693g2.cif
_cod_data_source_block           RD470_0m
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7116970
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.996
_shelx_estimated_absorpt_t_max   1.000
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.4350(4) 0.60348(14) 0.54206(17) 0.0313(8) Uani 1 1 d D . . . .
C2 C 0.5511(4) 0.63685(14) 0.53587(19) 0.0311(8) Uani 1 1 d . . . . .
C3 C 0.6527(4) 0.65416(14) 0.5938(2) 0.0364(9) Uani 1 1 d . . . . .
H3 H 0.6307 0.6496 0.6378 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7826(4) 0.67743(14) 0.5890(2) 0.0351(9) Uani 1 1 d . . . . .
C5 C 0.8909(4) 0.69131(15) 0.65042(19) 0.0361(9) Uani 1 1 d . . . . .
C6 C 0.8684(4) 0.68067(18) 0.7161(2) 0.0495(11) Uani 1 1 d . . . . .
H6 H 0.7814 0.6637 0.7210 0.059 Uiso 1 1 calc R U . . .
C7 C 0.9680(5) 0.6939(2) 0.7740(2) 0.0584(13) Uani 1 1 d . . . . .
H7 H 0.9491 0.6867 0.8179 0.070 Uiso 1 1 calc R U . . .
C8 C 1.0960(5) 0.71779(19) 0.7673(2) 0.0582(13) Uani 1 1 d . . . . .
H8 H 1.1660 0.7269 0.8068 0.070 Uiso 1 1 calc R U . . .
C9 C 1.1221(4) 0.72825(18) 0.7038(2) 0.0526(12) Uani 1 1 d . . . . .
H9 H 1.2107 0.7446 0.7001 0.063 Uiso 1 1 calc R U . . .
C10 C 1.0213(4) 0.71546(15) 0.6436(2) 0.0387(9) Uani 1 1 d . . . . .
C11 C 1.0557(4) 0.72314(14) 0.5756(2) 0.0374(9) Uani 1 1 d . . . . .
C12 C 1.1886(4) 0.74435(18) 0.5687(2) 0.0521(11) Uani 1 1 d . . . . .
H12 H 1.2534 0.7572 0.6078 0.062 Uiso 1 1 calc R U . . .
C13 C 1.2270(5) 0.7469(2) 0.5056(2) 0.0649(14) Uani 1 1 d . . . . .
H13 H 1.3180 0.7613 0.5017 0.078 Uiso 1 1 calc R U . . .
C14 C 1.1338(5) 0.7286(2) 0.4479(2) 0.0605(13) Uani 1 1 d . . . . .
H14 H 1.1617 0.7295 0.4048 0.073 Uiso 1 1 calc R U . . .
C15 C 1.0007(4) 0.70917(17) 0.4536(2) 0.0473(11) Uani 1 1 d . . . . .
H15 H 0.9365 0.6971 0.4138 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9566(4) 0.70664(14) 0.5168(2) 0.0359(9) Uani 1 1 d . . . . .
C17 C 0.8141(4) 0.68600(14) 0.52287(19) 0.0351(9) Uani 1 1 d . . . . .
C18 C 0.7080(4) 0.67381(14) 0.4659(2) 0.0368(9) Uani 1 1 d . . . . .
H18 H 0.7262 0.6819 0.4220 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5746(4) 0.64999(14) 0.46979(19) 0.0327(9) Uani 1 1 d . . . . .
C20 C 0.4653(4) 0.63862(14) 0.41105(18) 0.0330(9) Uani 1 1 d D . . . .
C21 C 0.3436(4) 0.61036(14) 0.41835(19) 0.0336(9) Uani 1 1 d . . . . .
C22 C 0.2052(4) 0.60742(16) 0.36692(19) 0.0388(9) Uani 1 1 d . . . . .
C23 C 0.1659(4) 0.64425(18) 0.3154(2) 0.0503(11) Uani 1 1 d . . . . .
H23 H 0.2362 0.6688 0.3084 0.060 Uiso 1 1 calc R U . . .
C24 C 0.0297(5) 0.6460(2) 0.2748(2) 0.0652(15) Uani 1 1 d . . . . .
H24 H 0.0077 0.6712 0.2399 0.078 Uiso 1 1 calc R U . . .
C25 C -0.0755(5) 0.6115(2) 0.2841(2) 0.0684(15) Uani 1 1 d . . . . .
H25 H -0.1706 0.6132 0.2566 0.082 Uiso 1 1 calc R U . . .
C26 C -0.0412(4) 0.57450(19) 0.3337(2) 0.0512(12) Uani 1 1 d . . . . .
H26 H -0.1135 0.5505 0.3400 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0982(4) 0.57153(16) 0.37524(19) 0.0379(9) Uani 1 1 d . . . . .
C28 C 0.1354(4) 0.53110(15) 0.42728(18) 0.0335(9) Uani 1 1 d . . . . .
C29 C 0.0579(4) 0.48484(15) 0.4226(2) 0.0386(10) Uani 1 1 d . . . . .
H29 H -0.0224 0.4796 0.3859 0.046 Uiso 1 1 calc R U . . .
C30 C 0.0972(4) 0.44694(15) 0.4707(2) 0.0397(10) Uani 1 1 d . . . . .
H30 H 0.0427 0.4161 0.4677 0.048 Uiso 1 1 calc R U . . .
C31 C 0.2163(4) 0.45395(15) 0.5237(2) 0.0381(9) Uani 1 1 d . . . . .
H31 H 0.2444 0.4277 0.5565 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2939(4) 0.49924(14) 0.52855(19) 0.0336(9) Uani 1 1 d . . . . .
H32 H 0.3760 0.5036 0.5646 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2538(4) 0.53907(14) 0.48113(18) 0.0313(8) Uani 1 1 d . . . . .
C34 C 0.3433(4) 0.58535(14) 0.48262(18) 0.0308(8) Uani 1 1 d . . . . .
C35 C 0.398(4) 0.5932(12) 0.6108(10) 0.030(3) Uani 0.65 1 d D U P A 1
C36 C 0.267(3) 0.6097(9) 0.6177(8) 0.030(3) Uani 0.65 1 d . U P A 1
H36 H 0.2055 0.6266 0.5808 0.036 Uiso 0.65 1 calc R U P A 1
C37 C 0.2203(18) 0.6023(4) 0.6795(7) 0.032(2) Uani 0.65 1 d . U P A 1
H37 H 0.1285 0.6155 0.6842 0.039 Uiso 0.65 1 calc R U P A 1
C38 C 0.3046(14) 0.5764(4) 0.7334(5) 0.039(2) Uani 0.65 1 d D U P A 1
C39 C 0.444(2) 0.5573(5) 0.7246(9) 0.038(2) Uani 0.65 1 d . U P A 1
C40 C 0.5419(15) 0.5311(4) 0.7777(7) 0.045(2) Uani 0.65 1 d . U P A 1
H40 H 0.5135 0.5257 0.8201 0.053 Uiso 0.65 1 calc R U P A 1
C41 C 0.6761(14) 0.5135(4) 0.7695(8) 0.050(3) Uani 0.65 1 d . U P A 1
H41 H 0.7381 0.4960 0.8058 0.060 Uiso 0.65 1 calc R U P A 1
C42 C 0.721(2) 0.5217(5) 0.7070(10) 0.047(3) Uani 0.65 1 d . U P A 1
H42 H 0.8136 0.5103 0.7010 0.056 Uiso 0.65 1 calc R U P A 1
C43 C 0.629(4) 0.5462(9) 0.6554(15) 0.040(3) Uani 0.65 1 d . U P A 1
H43 H 0.6594 0.5504 0.6131 0.048 Uiso 0.65 1 calc R U P A 1
C44 C 0.491(2) 0.5658(7) 0.6612(8) 0.033(3) Uani 0.65 1 d . U P A 1
C45 C 0.2488(9) 0.5676(3) 0.7989(4) 0.0460(18) Uani 0.65 1 d D U P A 1
H45A H 0.1742 0.5938 0.8025 0.055 Uiso 0.65 1 calc R U P A 1
H45B H 0.3303 0.5720 0.8385 0.055 Uiso 0.65 1 calc R U P A 1
C46 C 0.1824(8) 0.5142(3) 0.8017(3) 0.0530(16) Uani 0.65 1 d D U P A 1
H46A H 0.1125 0.5081 0.7583 0.064 Uiso 0.65 1 d R U P A 1
H46B H 0.2611 0.4885 0.8049 0.064 Uiso 0.65 1 d R U P A 1
C47 C 0.0962(11) 0.5060(4) 0.8579(5) 0.047(3) Uani 0.4 1 d D U P B 3
H47A H 0.0241 0.5337 0.8580 0.057 Uiso 0.4 1 d R U P B 3
H47B H 0.1679 0.5079 0.9016 0.057 Uiso 0.4 1 d R U P B 3
C48 C 0.0233(10) 0.4516(3) 0.8552(5) 0.047(2) Uani 0.4 1 d D U P B 3
H48A H -0.0476 0.4497 0.8112 0.057 Uiso 0.4 1 d R U P B 3
H48B H 0.0957 0.4240 0.8553 0.057 Uiso 0.4 1 d R U P B 3
C49 C -0.0552(10) 0.4424(4) 0.9123(5) 0.053(2) Uani 0.4 1 d D U P B 3
H49A H -0.1101 0.4737 0.9193 0.063 Uiso 0.4 1 d R U P B 3
H49B H 0.0172 0.4360 0.9548 0.063 Uiso 0.4 1 d R U P B 3
C50 C -0.1592(19) 0.3957(5) 0.9001(9) 0.053(4) Uani 0.4 1 d D U P B 3
H50A H -0.2233 0.3996 0.8552 0.080 Uiso 0.4 1 d R U P B 3
H50B H -0.2180 0.3947 0.9354 0.080 Uiso 0.4 1 d R U P B 3
H50C H -0.1040 0.3637 0.9012 0.080 Uiso 0.4 1 d R U P B 3
C47" C 0.1332(16) 0.5002(8) 0.8679(5) 0.053(3) Uani 0.25 1 d D U P A 1
H47E H 0.0271 0.5047 0.8645 0.064 Uiso 0.25 1 d R U P A 1
H47F H 0.1549 0.4632 0.8733 0.064 Uiso 0.25 1 d R U P A 1
C48" C 0.2222(15) 0.5247(7) 0.9315(5) 0.056(3) Uani 0.25 1 d D U P A 1
H48E H 0.2360 0.5606 0.9185 0.067 Uiso 0.25 1 d R U P A 1
H48F H 0.1608 0.5245 0.9663 0.067 Uiso 0.25 1 d R U P A 1
C49" C 0.3662(15) 0.4975(7) 0.9570(7) 0.063(4) Uani 0.25 1 d D U P A 1
H49E H 0.4304 0.5004 0.9235 0.076 Uiso 0.25 1 d R U P A 1
H49F H 0.3529 0.4607 0.9660 0.076 Uiso 0.25 1 d R U P A 1
C50" C 0.4416(17) 0.5210(8) 1.0265(7) 0.069(4) Uani 0.25 1 d D U P A 1
H50H H 0.4237 0.5580 1.0218 0.103 Uiso 0.25 1 d R U P A 1
H50I H 0.5468 0.5146 1.0361 0.103 Uiso 0.25 1 d R U P A 1
H50J H 0.3995 0.5078 1.0640 0.103 Uiso 0.25 1 d R U P A 1
C35' C 0.401(9) 0.589(2) 0.610(2) 0.033(4) Uani 0.35 1 d D U P A 2
C36' C 0.266(5) 0.6072(19) 0.6281(17) 0.036(4) Uani 0.35 1 d . U P A 2
H36' H 0.2072 0.6306 0.5980 0.043 Uiso 0.35 1 calc R U P A 2
C37' C 0.218(4) 0.5916(10) 0.6879(15) 0.040(4) Uani 0.35 1 d . U P A 2
H37' H 0.1244 0.6022 0.6941 0.047 Uiso 0.35 1 calc R U P A 2
C38' C 0.299(3) 0.5623(8) 0.7358(11) 0.044(3) Uani 0.35 1 d D U P A 2
C39' C 0.437(4) 0.5467(10) 0.7283(17) 0.036(3) Uani 0.35 1 d . U P A 2
C40' C 0.524(3) 0.5163(7) 0.7779(14) 0.037(3) Uani 0.35 1 d . U P A 2
H40' H 0.4902 0.5077 0.8181 0.044 Uiso 0.35 1 calc R U P A 2
C41' C 0.653(3) 0.4993(7) 0.7706(13) 0.036(3) Uani 0.35 1 d . U P A 2
H41' H 0.7104 0.4796 0.8059 0.043 Uiso 0.35 1 calc R U P A 2
C42' C 0.706(3) 0.5106(9) 0.7090(16) 0.029(4) Uani 0.35 1 d . U P A 2
H42' H 0.7979 0.4977 0.7040 0.035 Uiso 0.35 1 calc R U P A 2
C43' C 0.625(6) 0.5394(15) 0.658(3) 0.028(4) Uani 0.35 1 d . U P A 2
H43' H 0.6581 0.5461 0.6170 0.034 Uiso 0.35 1 calc R U P A 2
C44' C 0.491(5) 0.5592(14) 0.6692(17) 0.032(4) Uani 0.35 1 d . U P A 2
C45' C 0.230(2) 0.5447(7) 0.7943(6) 0.051(3) Uani 0.35 1 d D U P A 2
H45C H 0.2612 0.5090 0.8062 0.062 Uiso 0.35 1 calc R U P A 2
H45D H 0.1232 0.5446 0.7787 0.062 Uiso 0.35 1 calc R U P A 2
C46' C 0.2691(14) 0.5778(5) 0.8587(5) 0.058(3) Uani 0.35 1 d D U P A 2
H46C H 0.2371 0.6134 0.8474 0.070 Uiso 0.35 1 calc R U P A 2
H46D H 0.3761 0.5781 0.8747 0.070 Uiso 0.35 1 calc R U P A 2
C47' C 0.1972(17) 0.5581(5) 0.9164(5) 0.066(3) Uani 0.35 1 d D U P A 2
H47C H 0.0924 0.5518 0.8982 0.079 Uiso 0.35 1 calc R U P A 2
H47D H 0.2424 0.5251 0.9336 0.079 Uiso 0.35 1 calc R U P A 2
C48' C 0.2138(19) 0.5965(5) 0.9757(5) 0.077(3) Uani 0.35 1 d D U P A 2
H48C H 0.1530 0.6272 0.9617 0.093 Uiso 0.35 1 calc R U P A 2
H48D H 0.3166 0.6075 0.9896 0.093 Uiso 0.35 1 calc R U P A 2
C49' C 0.1617(16) 0.5680(6) 1.0379(5) 0.078(4) Uani 0.35 1 d D U P A 2
H49C H 0.1332 0.5930 1.0700 0.094 Uiso 0.35 1 calc R U P A 2
H49D H 0.0788 0.5448 1.0211 0.094 Uiso 0.35 1 calc R U P A 2
C50' C 0.300(2) 0.5373(9) 1.0724(11) 0.147(8) Uani 0.35 1 d D U P A 2
H50D H 0.3764 0.5414 1.0456 0.221 Uiso 0.35 1 calc R U P A 2
H50E H 0.2757 0.5009 1.0744 0.221 Uiso 0.35 1 calc R U P A 2
H50F H 0.3359 0.5503 1.1187 0.221 Uiso 0.35 1 calc R U P A 2
C51 C 0.493(3) 0.6479(5) 0.3399(6) 0.034(3) Uani 0.6 1 d D U P C 1
C52 C 0.5078(18) 0.6076(4) 0.2956(8) 0.035(2) Uani 0.6 1 d . U P C 1
H52 H 0.5087 0.5736 0.3126 0.042 Uiso 0.6 1 calc R U P C 1
C53 C 0.5217(12) 0.6146(4) 0.2279(5) 0.041(2) Uani 0.6 1 d . U P C 1
H53 H 0.5268 0.5857 0.1998 0.049 Uiso 0.6 1 calc R U P C 1
C54 C 0.5280(9) 0.6631(4) 0.2017(4) 0.0411(18) Uani 0.6 1 d D U P C 1
C55 C 0.5202(9) 0.7068(4) 0.2444(5) 0.0357(18) Uani 0.6 1 d . U P C 1
C56 C 0.5224(9) 0.7576(4) 0.2196(4) 0.0432(18) Uani 0.6 1 d . U P C 1
H56 H 0.5355 0.7634 0.1743 0.052 Uiso 0.6 1 calc R U P C 1
C57 C 0.5061(10) 0.7977(5) 0.2595(5) 0.044(2) Uani 0.6 1 d . U P C 1
H57 H 0.5113 0.8314 0.2424 0.053 Uiso 0.6 1 calc R U P C 1
C58 C 0.4819(10) 0.7909(4) 0.3247(5) 0.046(2) Uani 0.6 1 d . U P C 1
H58 H 0.4670 0.8198 0.3514 0.055 Uiso 0.6 1 calc R U P C 1
C59 C 0.4795(13) 0.7419(5) 0.3512(5) 0.040(2) Uani 0.6 1 d . U P C 1
H59 H 0.4635 0.7374 0.3962 0.048 Uiso 0.6 1 calc R U P C 1
C60 C 0.5004(14) 0.6990(4) 0.3122(5) 0.035(2) Uani 0.6 1 d . U P C 1
C61 C 0.5502(9) 0.6698(4) 0.1280(4) 0.055(2) Uani 0.6 1 d D U P C 1
H61A H 0.5123 0.6392 0.1010 0.066 Uiso 0.6 1 calc R U P C 1
H61B H 0.4937 0.6998 0.1072 0.066 Uiso 0.6 1 calc R U P C 1
C62 C 0.7109(9) 0.6773(4) 0.1248(4) 0.057(2) Uani 0.6 1 d D U P C 1
H62A H 0.7497 0.7078 0.1519 0.068 Uiso 0.6 1 calc R U P C 1
H62B H 0.7678 0.6471 0.1447 0.068 Uiso 0.6 1 calc R U P C 1
C63 C 0.7263(14) 0.6843(4) 0.0512(4) 0.060(3) Uani 0.6 1 d D U P C 1
H63A H 0.8195 0.7024 0.0520 0.072 Uiso 0.6 1 calc R U P C 1
H63B H 0.6475 0.7076 0.0291 0.072 Uiso 0.6 1 calc R U P C 1
C64 C 0.723(2) 0.6376(5) 0.0047(6) 0.053(2) Uani 0.6 1 d D U P C 1
H64A H 0.6214 0.6274 -0.0141 0.064 Uiso 0.6 1 calc R U P C 1
H64B H 0.7741 0.6084 0.0308 0.064 Uiso 0.6 1 calc R U P C 1
C65 C 0.8003(13) 0.6528(6) -0.0533(6) 0.055(3) Uani 0.6 1 d D U P C 1
H65A H 0.7597 0.6848 -0.0760 0.066 Uiso 0.6 1 calc R U P C 1
H65B H 0.9065 0.6568 -0.0367 0.066 Uiso 0.6 1 calc R U P C 1
C66 C 0.7653(11) 0.6065(5) -0.1008(7) 0.067(3) Uani 0.6 1 d D U P C 1
H66A H 0.6605 0.5995 -0.1091 0.100 Uiso 0.6 1 calc R U P C 1
H66B H 0.8188 0.5765 -0.0794 0.100 Uiso 0.6 1 calc R U P C 1
H66C H 0.7944 0.6138 -0.1442 0.100 Uiso 0.6 1 calc R U P C 1
C51' C 0.488(4) 0.6583(8) 0.3431(9) 0.031(3) Uani 0.4 1 d D U P C 2
C52' C 0.500(3) 0.6217(7) 0.3005(13) 0.034(3) Uani 0.4 1 d . U P C 2
H52' H 0.4873 0.5869 0.3120 0.041 Uiso 0.4 1 calc R U P C 2
C53' C 0.5315(18) 0.6356(6) 0.2341(8) 0.038(3) Uani 0.4 1 d . U P C 2
H53' H 0.5439 0.6094 0.2028 0.046 Uiso 0.4 1 calc R U P C 2
C54' C 0.5437(15) 0.6857(6) 0.2166(7) 0.039(3) Uani 0.4 1 d D U P C 2
C55' C 0.5250(15) 0.7255(5) 0.2639(7) 0.037(3) Uani 0.4 1 d . U P C 2
C56' C 0.5305(17) 0.7764(6) 0.2457(9) 0.042(3) Uani 0.4 1 d . U P C 2
H56' H 0.5515 0.7854 0.2026 0.050 Uiso 0.4 1 calc R U P C 2
C57' C 0.5056(14) 0.8138(5) 0.2901(9) 0.044(3) Uani 0.4 1 d . U P C 2
H57' H 0.5057 0.8488 0.2772 0.053 Uiso 0.4 1 calc R U P C 2
C58' C 0.4798(14) 0.8003(5) 0.3547(7) 0.038(3) Uani 0.4 1 d . U P C 2
H58' H 0.4668 0.8266 0.3858 0.046 Uiso 0.4 1 calc R U P C 2
C59' C 0.4730(18) 0.7507(6) 0.3737(7) 0.033(3) Uani 0.4 1 d . U P C 2
H59C H 0.3762 0.7451 0.3851 0.039 Uiso 0.4 1 calc R U P C 2
H59D H 0.5464 0.7458 0.4163 0.039 Uiso 0.4 1 calc R U P C 2
C60' C 0.495(2) 0.7110(7) 0.3271(8) 0.033(3) Uani 0.4 1 d . U P C 2
C61' C 0.556(6) 0.691(2) 0.1419(12) 0.043(5) Uani 0.115(7) 1 d D U P C 2
H61D H 0.5761 0.7279 0.1355 0.052 Uiso 0.115(7) 1 calc R U P C 2
H61C H 0.4573 0.6846 0.1148 0.052 Uiso 0.115(7) 1 calc R U P C 2
C62' C 0.661(6) 0.661(2) 0.106(3) 0.044(6) Uani 0.115(7) 1 d D U P C 2
H62C H 0.7141 0.6376 0.1411 0.053 Uiso 0.115(7) 1 calc R U P C 2
H62D H 0.5984 0.6397 0.0717 0.053 Uiso 0.115(7) 1 calc R U P C 2
C63' C 0.778(5) 0.6835(19) 0.070(2) 0.046(6) Uani 0.115(7) 1 d D U P C 2
H63C H 0.8790 0.6774 0.0951 0.056 Uiso 0.115(7) 1 calc R U P C 2
H63D H 0.7630 0.7201 0.0577 0.056 Uiso 0.115(7) 1 calc R U P C 2
C64' C 0.731(10) 0.647(3) 0.009(3) 0.046(7) Uani 0.115(7) 1 d D U P C 2
H64C H 0.7339 0.6124 0.0297 0.055 Uiso 0.115(7) 1 calc R U P C 2
H64D H 0.6265 0.6546 -0.0080 0.055 Uiso 0.115(7) 1 calc R U P C 2
C65' C 0.792(6) 0.639(3) -0.056(3) 0.050(8) Uani 0.115(7) 1 d D U P C 2
H65C H 0.7282 0.6119 -0.0808 0.060 Uiso 0.115(7) 1 calc R U P C 2
H65D H 0.7626 0.6707 -0.0825 0.060 Uiso 0.115(7) 1 calc R U P C 2
C66' C 0.941(5) 0.627(2) -0.074(3) 0.073(10) Uani 0.115(7) 1 d D U P C 2
H66D H 0.9300 0.6249 -0.1240 0.110 Uiso 0.115(7) 1 calc R U P C 2
H66E H 0.9759 0.5936 -0.0542 0.110 Uiso 0.115(7) 1 calc R U P C 2
H66F H 1.0107 0.6535 -0.0561 0.110 Uiso 0.115(7) 1 calc R U P C 2
C61" C 0.6029(19) 0.7027(6) 0.1542(7) 0.044(4) Uani 0.285(7) 1 d D U P C 3
H61H H 0.6882 0.7253 0.1621 0.066 Uiso 0.285(7) 1 calc R U P C 3
H61I H 0.5878 0.6892 0.1979 0.066 Uiso 0.285(7) 1 calc R U P C 3
H61J H 0.5168 0.7222 0.1322 0.066 Uiso 0.285(7) 1 calc R U P C 3
C62" C 0.628(2) 0.6579(7) 0.1076(9) 0.048(4) Uani 0.285(7) 1 d D U P C 3
H62F H 0.6994 0.6346 0.1355 0.058 Uiso 0.285(7) 1 calc R U P C 3
H62G H 0.5352 0.6389 0.0956 0.058 Uiso 0.285(7) 1 calc R U P C 3
C63" C 0.6810(15) 0.6678(8) 0.0406(8) 0.047(4) Uani 0.285(7) 1 d D U P C 3
H63F H 0.6613 0.7044 0.0301 0.057 Uiso 0.285(7) 1 calc R U P C 3
H63G H 0.6133 0.6484 0.0051 0.057 Uiso 0.285(7) 1 calc R U P C 3
C64" C 0.8342(16) 0.6577(7) 0.0261(7) 0.055(4) Uani 0.285(7) 1 d D U P C 3
H64F H 0.9001 0.6850 0.0486 0.066 Uiso 0.285(7) 1 calc R U P C 3
H64G H 0.8701 0.6248 0.0478 0.066 Uiso 0.285(7) 1 calc R U P C 3
C65" C 0.847(3) 0.6554(12) -0.0494(9) 0.063(5) Uani 0.285(7) 1 d D U P C 3
H65F H 0.7765 0.6814 -0.0722 0.076 Uiso 0.285(7) 1 calc R U P C 3
H65G H 0.9444 0.6694 -0.0501 0.076 Uiso 0.285(7) 1 calc R U P C 3
C66" C 0.829(3) 0.6102(12) -0.0997(15) 0.078(7) Uani 0.285(7) 1 d D U P C 3
H66X H 0.9091 0.6106 -0.1246 0.117 Uiso 0.285(7) 1 calc R U P C 3
H66Y H 0.7361 0.6132 -0.1321 0.117 Uiso 0.285(7) 1 calc R U P C 3
H66Z H 0.8312 0.5780 -0.0744 0.117 Uiso 0.285(7) 1 calc R U P C 3
Cl1S Cl -0.2461(11) 0.3779(3) 1.0248(4) 0.070(2) Uani 0.15 1 d D U P D 4
Cl2S Cl -0.1479(18) 0.3807(5) 0.8975(8) 0.080(3) Uani 0.15 1 d D U P D 4
C1S C -0.142(2) 0.4142(5) 0.9753(9) 0.081(3) Uani 0.15 1 d D U P D 4
H1S H -0.0395 0.4183 1.0006 0.097 Uiso 0.15 1 calc R U P D 4
Cl3S Cl -0.2214(15) 0.4749(4) 0.9509(5) 0.091(3) Uani 0.15 1 d D U 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C34 C1 C2 118.9(3) . .
C34 C1 C35 119.8(16) . .
C2 C1 C35 120.8(15) . .
C34 C1 C35' 119(3) . .
C2 C1 C35' 122(3) . .
C1 C2 C3 121.7(3) . .
C1 C2 C19 119.6(3) . .
C3 C2 C19 118.5(3) . .
C4 C3 C2 122.6(4) . .
C3 C4 C17 118.9(3) . .
C3 C4 C5 121.2(4) . .
C17 C4 C5 119.8(3) . .
C6 C5 C10 118.6(4) . .
C6 C5 C4 121.7(3) . .
C10 C5 C4 119.7(3) . .
C7 C6 C5 122.3(4) . .
C6 C7 C8 119.1(4) . .
C9 C8 C7 120.1(4) . .
C8 C9 C10 122.0(4) . .
C5 C10 C9 118.0(4) . .
C5 C10 C11 120.4(3) . .
C9 C10 C11 121.4(4) . .
C12 C11 C16 119.4(4) . .
C12 C11 C10 120.7(4) . .
C16 C11 C10 119.8(3) . .
C13 C12 C11 120.7(4) . .
C12 C13 C14 120.5(4) . .
C15 C14 C13 119.4(4) . .
C14 C15 C16 121.8(4) . .
C15 C16 C11 118.0(3) . .
C15 C16 C17 121.8(3) . .
C11 C16 C17 120.1(3) . .
C18 C17 C4 118.4(3) . .
C18 C17 C16 121.9(3) . .
C4 C17 C16 119.6(3) . .
C17 C18 C19 123.4(4) . .
C18 C19 C2 117.5(3) . .
C18 C19 C20 122.9(3) . .
C2 C19 C20 119.6(3) . .
C21 C20 C19 119.5(3) . .
C21 C20 C51' 123.0(14) . .
C19 C20 C51' 117.5(14) . .
C21 C20 C51 118.7(9) . .
C19 C20 C51 120.8(10) . .
C20 C21 C34 118.8(3) . .
C20 C21 C22 125.1(3) . .
C34 C21 C22 115.8(3) . .
C23 C22 C27 117.1(3) . .
C23 C22 C21 122.4(3) . .
C27 C22 C21 119.8(3) . .
C24 C23 C22 122.3(4) . .
C23 C24 C25 120.4(4) . .
C26 C25 C24 119.2(4) . .
C25 C26 C27 121.3(4) . .
C26 C27 C22 119.7(4) . .
C26 C27 C28 121.2(4) . .
C22 C27 C28 119.2(3) . .
C33 C28 C29 120.0(4) . .
C33 C28 C27 118.4(3) . .
C29 C28 C27 121.6(3) . .
C30 C29 C28 120.6(4) . .
C29 C30 C31 119.9(4) . .
C32 C31 C30 119.9(4) . .
C31 C32 C33 121.3(4) . .
C28 C33 C32 118.2(3) . .
C28 C33 C34 120.0(3) . .
C32 C33 C34 121.4(3) . .
C1 C34 C21 119.5(3) . .
C1 C34 C33 123.1(3) . .
C21 C34 C33 117.3(3) . .
C36 C35 C44 123.2(12) . .
C36 C35 C1 115(2) . .
C44 C35 C1 122(2) . .
C35 C36 C37 120.3(15) . .
C38 C37 C36 121.5(14) . .
C37 C38 C39 117.7(10) . .
C37 C38 C45 120.3(10) . .
C39 C38 C45 122.0(10) . .
C40 C39 C44 117.5(15) . .
C40 C39 C38 122.5(13) . .
C44 C39 C38 120.0(13) . .
C41 C40 C39 122.4(13) . .
C40 C41 C42 119.6(12) . .
C43 C42 C41 119.2(18) . .
C42 C43 C44 124(2) . .
C35 C44 C43 125.2(18) . .
C35 C44 C39 117.2(17) . .
C43 C44 C39 117.6(16) . .
C38 C45 C46 112.3(6) . .
C47" C46 C45 116.3(9) . .
C49 C48 C47 113.2(7) . .
C48 C49 C50 113.2(8) . .
C48" C47" C46 114.5(9) . .
C47" C48" C49" 112.8(9) . .
C48" C49" C50" 109.2(9) . .
C48" C49" C50" 163.7(15) . 3_667
C50" C49" C50" 71.9(13) . 3_667
C49" C50" C49" 108.1(13) . 3_667
C49" C50" C50" 60.5(9) . 3_667
C49" C50" C50" 47.6(8) 3_667 3_667
C36' C35' C1 119(4) . .
C36' C35' C44' 111(2) . .
C1 C35' C44' 130(5) . .
C37' C36' C35' 123(3) . .
C38' C37' C36' 122(3) . .
C37' C38' C39' 120(2) . .
C37' C38' C45' 117(2) . .
C39' C38' C45' 123(2) . .
C38' C39' C40' 121(2) . .
C38' C39' C44' 121(3) . .
C40' C39' C44' 118(3) . .
C41' C40' C39' 122(2) . .
C40' C41' C42' 120(2) . .
C43' C42' C41' 121(3) . .
C42' C43' C44' 117(4) . .
C39' C44' C43' 122(3) . .
C39' C44' C35' 122(3) . .
C43' C44' C35' 116(3) . .
C38' C45' C46' 114.2(14) . .
C45' C46' C47' 112.1(8) . .
C48' C47' C46' 111.6(8) . .
C47' C48' C49' 107.1(8) . .
C50' C49' C48' 102.9(8) . .
C52 C51 C60 115.4(9) . .
C52 C51 C20 122.1(10) . .
C60 C51 C20 122.4(10) . .
C53 C52 C51 123.8(10) . .
C54 C53 C52 120.6(8) . .
C53 C54 C55 119.6(7) . .
C53 C54 C61 119.6(8) . .
C55 C54 C61 120.8(9) . .
C56 C55 C60 118.9(9) . .
C56 C55 C54 122.0(9) . .
C60 C55 C54 119.0(8) . .
C57 C56 C55 120.6(9) . .
C56 C57 C58 121.5(10) . .
C57 C58 C59 119.8(9) . .
C58 C59 C60 120.7(9) . .
C59 C60 C55 118.4(9) . .
C59 C60 C51 119.9(9) . .
C55 C60 C51 121.5(8) . .
C62 C61 C54 112.2(6) . .
C63 C62 C61 110.0(8) . .
C62 C63 C64 119.9(9) . .
C63 C64 C65 107.4(9) . .
C66 C65 C64 101.0(9) . .
C52' C51' C60' 123.7(14) . .
C52' C51' C20 112.7(16) . .
C60' C51' C20 123.6(14) . .
C51' C52' C53' 118.1(15) . .
C54' C53' C52' 120.8(13) . .
C53' C54' C55' 119.7(11) . .
C53' C54' C61' 112(3) . .
C55' C54' C61' 128(2) . .
C56' C55' C60' 121.6(14) . .
C56' C55' C54' 120.3(13) . .
C60' C55' C54' 118.1(12) . .
C57' C56' C55' 119.6(14) . .
C56' C57' C58' 120.0(13) . .
C59' C58' C57' 121.5(12) . .
C58' C59' C60' 119.2(13) . .
C55' C60' C51' 119.4(14) . .
C55' C60' C59' 118.1(15) . .
C51' C60' C59' 122.5(14) . .
C54' C61' C62' 126(3) . .
C63' C62' C61' 128(5) . .
C62' C63' C64' 91(3) . .
C65' C64' C63' 131(6) . .
C66' C65' C64' 137(7) . .
C63" C62" C61" 121.0(15) . .
C62" C63" C64" 127.6(15) . .
C65" C64" C63" 116.6(16) . .
C66" C65" C64" 131(2) . .
Cl3S C1S Cl2S 105.2(10) . .
Cl3S C1S Cl1S 112.3(10) . .
Cl2S C1S Cl1S 107.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C34 1.402(5) .
C1 C2 1.419(5) .
C1 C35 1.509(7) .
C1 C35' 1.514(10) .
C2 C3 1.419(5) .
C2 C19 1.426(5) .
C3 C4 1.382(5) .
C4 C17 1.429(5) .
C4 C5 1.473(5) .
C5 C6 1.401(6) .
C5 C10 1.407(5) .
C6 C7 1.377(6) .
C7 C8 1.383(6) .
C8 C9 1.368(6) .
C9 C10 1.412(6) .
C10 C11 1.474(6) .
C11 C12 1.395(5) .
C11 C16 1.411(5) .
C12 C13 1.383(6) .
C13 C14 1.384(6) .
C14 C15 1.373(6) .
C15 C16 1.410(5) .
C16 C17 1.468(5) .
C17 C18 1.390(5) .
C18 C19 1.413(5) .
C19 C20 1.426(5) .
C20 C21 1.391(5) .
C20 C51' 1.510(9) .
C20 C51 1.515(8) .
C21 C34 1.442(5) .
C21 C22 1.486(5) .
C22 C23 1.404(6) .
C22 C27 1.408(5) .
C23 C24 1.369(6) .
C24 C25 1.376(6) .
C25 C26 1.376(6) .
C26 C27 1.402(5) .
C27 C28 1.474(5) .
C28 C33 1.398(5) .
C28 C29 1.403(5) .
C29 C30 1.378(6) .
C30 C31 1.388(5) .
C31 C32 1.382(5) .
C32 C33 1.407(5) .
C33 C34 1.469(5) .
C35 C36 1.33(4) .
C35 C44 1.39(3) .
C36 C37 1.41(2) .
C37 C38 1.379(16) .
C38 C39 1.44(2) .
C38 C45 1.524(7) .
C39 C40 1.429(19) .
C39 C44 1.44(2) .
C40 C41 1.380(18) .
C41 C42 1.41(2) .
C42 C43 1.36(3) .
C43 C44 1.42(4) .
C45 C46 1.535(7) .
C46 C47" 1.531(10) .
C47 C48 1.574(8) .
C48 C49 1.498(8) .
C49 C50 1.552(9) .
C47" C48" 1.513(10) .
C48" C49" 1.520(10) .
C49" C50" 1.553(10) .
C49" C50" 1.83(2) 3_667
C50" C49" 1.83(2) 3_667
C50" C50" 2.00(4) 3_667
C35' C36' 1.46(8) .
C35' C44' 1.52(6) .
C36' C37' 1.42(4) .
C37' C38' 1.34(3) .
C38' C39' 1.39(4) .
C38' C45' 1.518(10) .
C39' C40' 1.40(4) .
C39' C44' 1.42(4) .
C40' C41' 1.32(3) .
C41' C42' 1.45(3) .
C42' C43' 1.37(5) .
C43' C44' 1.42(6) .
C45' C46' 1.533(9) .
C46' C47' 1.539(9) .
C47' C48' 1.538(9) .
C48' C49' 1.607(9) .
C49' C50' 1.565(10) .
C51 C52 1.400(15) .
C51 C60 1.452(15) .
C52 C53 1.398(17) .
C53 C54 1.376(13) .
C54 C55 1.437(12) .
C54 C61 1.540(8) .
C55 C56 1.417(12) .
C55 C60 1.421(14) .
C56 C57 1.343(13) .
C57 C58 1.379(13) .
C58 C59 1.389(15) .
C59 C60 1.401(13) .
C61 C62 1.533(8) .
C62 C63 1.520(8) .
C63 C64 1.530(8) .
C64 C65 1.538(8) .
C65 C66 1.531(9) .
C51' C52' 1.30(3) .
C51' C60' 1.42(2) .
C52' C53' 1.47(3) .
C53' C54' 1.366(19) .
C54' C55' 1.440(18) .
C54' C61' 1.528(11) .
C55' C56' 1.38(2) .
C55' C60' 1.40(2) .
C56' C57' 1.37(2) .
C57' C58' 1.41(2) .
C58' C59' 1.356(19) .
C59' C60' 1.435(19) .
C61' C62' 1.542(11) .
C62' C63' 1.542(11) .
C63' C64' 1.543(11) .
C64' C65' 1.542(11) .
C65' C66' 1.540(11) .
C61" C62" 1.543(10) .
C62" C63" 1.542(10) .
C63" C64" 1.544(10) .
C64" C65" 1.539(10) .
C65" C66" 1.538(10) .
Cl1S C1S 1.793(11) .
Cl2S C1S 1.777(10) .
C1S Cl3S 1.776(10) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C34 C1 C2 C3 -176.3(3) . . . .
C35 C1 C2 C3 11.9(16) . . . .
C35' C1 C2 C3 7(3) . . . .
C34 C1 C2 C19 -1.8(5) . . . .
C35 C1 C2 C19 -173.7(15) . . . .
C35' C1 C2 C19 -178(3) . . . .
C1 C2 C3 C4 166.0(4) . . . .
C19 C2 C3 C4 -8.5(5) . . . .
C2 C3 C4 C17 2.1(6) . . . .
C2 C3 C4 C5 -175.2(3) . . . .
C3 C4 C5 C6 1.3(6) . . . .
C17 C4 C5 C6 -176.0(4) . . . .
C3 C4 C5 C10 -179.3(4) . . . .
C17 C4 C5 C10 3.4(5) . . . .
C10 C5 C6 C7 1.3(6) . . . .
C4 C5 C6 C7 -179.3(4) . . . .
C5 C6 C7 C8 -1.1(7) . . . .
C6 C7 C8 C9 0.4(8) . . . .
C7 C8 C9 C10 0.1(7) . . . .
C6 C5 C10 C9 -0.7(6) . . . .
C4 C5 C10 C9 179.9(4) . . . .
C6 C5 C10 C11 174.4(4) . . . .
C4 C5 C10 C11 -5.0(6) . . . .
C8 C9 C10 C5 0.1(6) . . . .
C8 C9 C10 C11 -175.0(4) . . . .
C5 C10 C11 C12 -176.3(4) . . . .
C9 C10 C11 C12 -1.3(6) . . . .
C5 C10 C11 C16 0.7(6) . . . .
C9 C10 C11 C16 175.6(4) . . . .
C16 C11 C12 C13 -3.4(7) . . . .
C10 C11 C12 C13 173.6(4) . . . .
C11 C12 C13 C14 0.3(8) . . . .
C12 C13 C14 C15 1.9(8) . . . .
C13 C14 C15 C16 -0.9(7) . . . .
C14 C15 C16 C11 -2.2(6) . . . .
C14 C15 C16 C17 179.8(4) . . . .
C12 C11 C16 C15 4.2(6) . . . .
C10 C11 C16 C15 -172.7(4) . . . .
C12 C11 C16 C17 -177.7(4) . . . .
C10 C11 C16 C17 5.3(5) . . . .
C3 C4 C17 C18 4.5(5) . . . .
C5 C4 C17 C18 -178.2(3) . . . .
C3 C4 C17 C16 -174.8(3) . . . .
C5 C4 C17 C16 2.5(5) . . . .
C15 C16 C17 C18 -8.2(6) . . . .
C11 C16 C17 C18 173.9(3) . . . .
C15 C16 C17 C4 171.1(4) . . . .
C11 C16 C17 C4 -6.9(5) . . . .
C4 C17 C18 C19 -4.7(6) . . . .
C16 C17 C18 C19 174.6(3) . . . .
C17 C18 C19 C2 -1.7(6) . . . .
C17 C18 C19 C20 178.7(4) . . . .
C1 C2 C19 C18 -166.5(3) . . . .
C3 C2 C19 C18 8.1(5) . . . .
C1 C2 C19 C20 13.1(5) . . . .
C3 C2 C19 C20 -172.3(3) . . . .
C18 C19 C20 C21 173.3(3) . . . .
C2 C19 C20 C21 -6.3(5) . . . .
C18 C19 C20 C51' -6.7(12) . . . .
C2 C19 C20 C51' 173.6(11) . . . .
C18 C19 C20 C51 5.0(9) . . . .
C2 C19 C20 C51 -174.7(7) . . . .
C19 C20 C21 C34 -11.3(5) . . . .
C51' C20 C21 C34 168.8(11) . . . .
C51 C20 C21 C34 157.3(8) . . . .
C19 C20 C21 C22 162.7(4) . . . .
C51' C20 C21 C22 -17.2(12) . . . .
C51 C20 C21 C22 -28.7(9) . . . .
C20 C21 C22 C23 -20.0(6) . . . .
C34 C21 C22 C23 154.2(4) . . . .
C20 C21 C22 C27 170.2(4) . . . .
C34 C21 C22 C27 -15.7(5) . . . .
C27 C22 C23 C24 0.4(7) . . . .
C21 C22 C23 C24 -169.7(4) . . . .
C22 C23 C24 C25 1.0(8) . . . .
C23 C24 C25 C26 -1.5(9) . . . .
C24 C25 C26 C27 0.5(8) . . . .
C25 C26 C27 C22 0.9(7) . . . .
C25 C26 C27 C28 -178.6(4) . . . .
C23 C22 C27 C26 -1.3(6) . . . .
C21 C22 C27 C26 169.1(4) . . . .
C23 C22 C27 C28 178.1(4) . . . .
C21 C22 C27 C28 -11.5(5) . . . .
C26 C27 C28 C33 -159.0(4) . . . .
C22 C27 C28 C33 21.6(5) . . . .
C26 C27 C28 C29 22.9(6) . . . .
C22 C27 C28 C29 -156.5(4) . . . .
C33 C28 C29 C30 0.1(5) . . . .
C27 C28 C29 C30 178.1(3) . . . .
C28 C29 C30 C31 -1.4(5) . . . .
C29 C30 C31 C32 1.0(5) . . . .
C30 C31 C32 C33 0.7(5) . . . .
C29 C28 C33 C32 1.6(5) . . . .
C27 C28 C33 C32 -176.5(3) . . . .
C29 C28 C33 C34 174.3(3) . . . .
C27 C28 C33 C34 -3.9(5) . . . .
C31 C32 C33 C28 -2.0(5) . . . .
C31 C32 C33 C34 -174.6(3) . . . .
C2 C1 C34 C21 -15.9(5) . . . .
C35 C1 C34 C21 156.0(15) . . . .
C35' C1 C34 C21 161(3) . . . .
C2 C1 C34 C33 159.1(3) . . . .
C35 C1 C34 C33 -29.0(15) . . . .
C35' C1 C34 C33 -24(3) . . . .
C20 C21 C34 C1 22.7(5) . . . .
C22 C21 C34 C1 -151.8(3) . . . .
C20 C21 C34 C33 -152.6(3) . . . .
C22 C21 C34 C33 32.9(5) . . . .
C28 C33 C34 C1 161.2(3) . . . .
C32 C33 C34 C1 -26.3(5) . . . .
C28 C33 C34 C21 -23.6(5) . . . .
C32 C33 C34 C21 148.8(3) . . . .
C34 C1 C35 C36 -57(3) . . . .
C2 C1 C35 C36 115(3) . . . .
C35' C1 C35 C36 -130(65) . . . .
C34 C1 C35 C44 120(3) . . . .
C2 C1 C35 C44 -68(3) . . . .
C35' C1 C35 C44 47(61) . . . .
C44 C35 C36 C37 3(4) . . . .
C1 C35 C36 C37 -180.0(19) . . . .
C35 C36 C37 C38 -2(3) . . . .
C36 C37 C38 C39 0.6(19) . . . .
C36 C37 C38 C45 -178.2(14) . . . .
C37 C38 C39 C40 178.2(11) . . . .
C45 C38 C39 C40 -3.0(16) . . . .
C37 C38 C39 C44 0.3(18) . . . .
C45 C38 C39 C44 179.0(12) . . . .
C44 C39 C40 C41 -1.1(17) . . . .
C38 C39 C40 C41 -179.1(11) . . . .
C39 C40 C41 C42 0.6(15) . . . .
C40 C41 C42 C43 -1.1(19) . . . .
C41 C42 C43 C44 2(3) . . . .
C36 C35 C44 C43 178(3) . . . .
C1 C35 C44 C43 2(4) . . . .
C36 C35 C44 C39 -3(4) . . . .
C1 C35 C44 C39 -179(2) . . . .
C42 C43 C44 C35 177(2) . . . .
C42 C43 C44 C39 -3(3) . . . .
C40 C39 C44 C35 -177(2) . . . .
C38 C39 C44 C35 1(3) . . . .
C40 C39 C44 C43 2(2) . . . .
C38 C39 C44 C43 180.0(16) . . . .
C37 C38 C45 C46 98.0(10) . . . .
C39 C38 C45 C46 -80.7(12) . . . .
C38 C45 C46 C47" 175.7(10) . . . .
C47 C48 C49 C50 165.1(11) . . . .
C45 C46 C47" C48" -31.4(17) . . . .
C46 C47" C48" C49" -79.0(18) . . . .
C47" C48" C49" C50" -173.5(13) . . . .
C47" C48" C49" C50" 95(5) . . . 3_667
C48" C49" C50" C49" -162.8(17) . . . 3_667
C50" C49" C50" C49" 0.003(2) 3_667 . . 3_667
C48" C49" C50" C50" -162.8(17) . . . 3_667
C34 C1 C35' C36' -64(6) . . . .
C2 C1 C35' C36' 112(5) . . . .
C35 C1 C35' C36' 44(59) . . . .
C34 C1 C35' C44' 119(6) . . . .
C2 C1 C35' C44' -64(7) . . . .
C35 C1 C35' C44' -132(67) . . . .
C1 C35' C36' C37' 174(4) . . . .
C44' C35' C36' C37' -9(7) . . . .
C35' C36' C37' C38' 6(6) . . . .
C36' C37' C38' C39' 1(4) . . . .
C36' C37' C38' C45' -175(3) . . . .
C37' C38' C39' C40' 180(2) . . . .
C45' C38' C39' C40' -5(4) . . . .
C37' C38' C39' C44' -3(4) . . . .
C45' C38' C39' C44' 173(3) . . . .
C38' C39' C40' C41' 177(2) . . . .
C44' C39' C40' C41' 0(3) . . . .
C39' C40' C41' C42' -2(3) . . . .
C40' C41' C42' C43' 1(3) . . . .
C41' C42' C43' C44' 2(4) . . . .
C38' C39' C44' C43' -174(3) . . . .
C40' C39' C44' C43' 4(5) . . . .
C38' C39' C44' C35' -1(5) . . . .
C40' C39' C44' C35' 176(4) . . . .
C42' C43' C44' C39' -4(5) . . . .
C42' C43' C44' C35' -177(4) . . . .
C36' C35' C44' C39' 7(7) . . . .
C1 C35' C44' C39' -176(5) . . . .
C36' C35' C44' C43' -180(4) . . . .
C1 C35' C44' C43' -3(8) . . . .
C37' C38' C45' C46' -97(2) . . . .
C39' C38' C45' C46' 87(3) . . . .
C38' C45' C46' C47' -179.6(16) . . . .
C45' C46' C47' C48' -169.8(14) . . . .
C46' C47' C48' C49' -169.9(12) . . . .
C47' C48' C49' C50' 82.9(17) . . . .
C21 C20 C51 C52 -58(2) . . . .
C19 C20 C51 C52 110.7(17) . . . .
C51' C20 C51 C52 -174(14) . . . .
C21 C20 C51 C60 120.5(16) . . . .
C19 C20 C51 C60 -71(2) . . . .
C51' C20 C51 C60 4(11) . . . .
C60 C51 C52 C53 -3(2) . . . .
C20 C51 C52 C53 174.8(16) . . . .
C51 C52 C53 C54 3(2) . . . .
C52 C53 C54 C55 0.0(15) . . . .
C52 C53 C54 C61 177.3(10) . . . .
C53 C54 C55 C56 -178.3(8) . . . .
C61 C54 C55 C56 4.4(12) . . . .
C53 C54 C55 C60 -2.4(13) . . . .
C61 C54 C55 C60 -179.7(9) . . . .
C60 C55 C56 C57 0.0(13) . . . .
C54 C55 C56 C57 176.0(8) . . . .
C55 C56 C57 C58 -2.2(13) . . . .
C56 C57 C58 C59 2.4(14) . . . .
C57 C58 C59 C60 -0.4(15) . . . .
C58 C59 C60 C55 -1.6(16) . . . .
C58 C59 C60 C51 -177.9(14) . . . .
C56 C55 C60 C59 1.8(14) . . . .
C54 C55 C60 C59 -174.2(10) . . . .
C56 C55 C60 C51 178.0(13) . . . .
C54 C55 C60 C51 2.0(17) . . . .
C52 C51 C60 C59 176.9(15) . . . .
C20 C51 C60 C59 -1(2) . . . .
C52 C51 C60 C55 1(2) . . . .
C20 C51 C60 C55 -177.4(14) . . . .
C53 C54 C61 C62 -94.7(10) . . . .
C55 C54 C61 C62 82.6(11) . . . .
C54 C61 C62 C63 -179.3(8) . . . .
C61 C62 C63 C64 -79.7(14) . . . .
C62 C63 C64 C65 -157.6(11) . . . .
C63 C64 C65 C66 -170.7(12) . . . .
C21 C20 C51' C52' -63(3) . . . .
C19 C20 C51' C52' 117(2) . . . .
C51 C20 C51' C52' 7(11) . . . .
C21 C20 C51' C60' 116(2) . . . .
C19 C20 C51' C60' -64(3) . . . .
C51 C20 C51' C60' -174(15) . . . .
C60' C51' C52' C53' 5(4) . . . .
C20 C51' C52' C53' -176(2) . . . .
C51' C52' C53' C54' -2(3) . . . .
C52' C53' C54' C55' 0(2) . . . .
C52' C53' C54' C61' -172(3) . . . .
C53' C54' C55' C56' -177.1(14) . . . .
C61' C54' C55' C56' -7(3) . . . .
C53' C54' C55' C60' 0(2) . . . .
C61' C54' C55' C60' 171(3) . . . .
C60' C55' C56' C57' 0(2) . . . .
C54' C55' C56' C57' 176.9(13) . . . .
C55' C56' C57' C58' 2(2) . . . .
C56' C57' C58' C59' -3(2) . . . .
C57' C58' C59' C60' 1(2) . . . .
C56' C55' C60' C51' 179(2) . . . .
C54' C55' C60' C51' 2(3) . . . .
C56' C55' C60' C59' -2(2) . . . .
C54' C55' C60' C59' -178.7(15) . . . .
C52' C51' C60' C55' -5(4) . . . .
C20 C51' C60' C55' 176(2) . . . .
C52' C51' C60' C59' 176(3) . . . .
C20 C51' C60' C59' -3(4) . . . .
C58' C59' C60' C55' 1(2) . . . .
C58' C59' C60' C51' -180(2) . . . .
C53' C54' C61' C62' -50(7) . . . .
C55' C54' C61' C62' 139(5) . . . .
C54' C61' C62' C63' -122(6) . . . .
C61' C62' C63' C64' -135(7) . . . .
C62' C63' C64' C65' -178(9) . . . .
C63' C64' C65' C66' 55(14) . . . .
C61" C62" C63" C64" 106(3) . . . .
C62" C63" C64" C65" 162(2) . . . .
C63" C64" C65" C66" -88(3) . . . .
