#------------------------------------------------------------------------------
#$Date: 2017-09-09 01:57:33 +0300 (Sat, 09 Sep 2017) $
#$Revision: 200373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/63/4126376.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_4126376
loop_
_publ_author_name
'Yang, Wenlong'
'Longhi, Giovanna'
'Abbate, Sergio'
'Lucotti, Andrea'
'Tommasini, Matteo'
'Villani, Claudio'
'Catalano, Vincent J.'
'Lykhin, Aleksandr O.'
'Varganov, Sergey A.'
'Chalifoux, Wesley A.'
_publ_section_title
;
 Chiral Peropyrene: Synthesis, Structure, and Properties.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b06848
_journal_year                    2017
_chemical_formula_sum            'C41.39 H45.39 Cl1.17 O2'
_chemical_formula_weight         616.43
_chemical_name_common            8b
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.5930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.077(2)
_cell_length_b                   8.5903(6)
_cell_length_c                   24.2885(16)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.40
_cell_volume                     7013.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5668
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.750
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  .745
_exptl_absorpt_correction_T_min  .577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       plate
_exptl_crystal_F_000             2637
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5668
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0537P)²+16.4575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4320
_reflns_number_total             5668
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b06848_si_004.cif
_cod_data_source_block           twin5
_cod_original_cell_volume        7013.8(8)
_cod_database_code               4126376
_shelx_shelxl_version_number     2014/7
_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   0.921
_shelx_estimated_absorpt_t_max   0.997
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
O1 O 0.37638(7) 0.8624(3) 1.42001(11) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.58568(8) 0.1764(3) 1.00859(11) 0.0422(7) Uani 1 1 d . . . . .
C1 C 0.46423(10) 0.4543(4) 1.26626(13) 0.0196(8) Uani 1 1 d . . . . .
C2 C 0.50053(10) 0.4905(4) 1.30853(13) 0.0197(8) Uani 1 1 d . . . . .
C3 C 0.50348(10) 0.5498(4) 1.36616(14) 0.0187(7) Uani 1 1 d . . . . .
C4 C 0.53957(10) 0.5506(4) 1.40640(14) 0.0207(7) Uani 1 1 d . . . . .
H4A H 0.5410 0.5845 1.4442 0.025 Uiso 1 1 calc R U . . .
C5 C 0.57547(10) 0.5024(4) 1.39426(14) 0.0200(7) Uani 1 1 d . . . . .
C6 C 0.61236(10) 0.5029(4) 1.43597(15) 0.0239(8) Uani 1 1 d . . . . .
H6A H 0.6134 0.5262 1.4746 0.029 Uiso 1 1 calc R U . . .
C7 C 0.64780(10) 0.4704(4) 1.42283(14) 0.0247(8) Uani 1 1 d . . . . .
C8 C 0.64537(10) 0.4352(4) 1.36601(15) 0.0237(8) Uani 1 1 d . . . . .
H8A H 0.6690 0.4099 1.3564 0.028 Uiso 1 1 calc R U . . .
C9 C 0.60930(10) 0.4359(4) 1.32280(14) 0.0204(8) Uani 1 1 d . . . . .
C10 C 0.60669(10) 0.3965(4) 1.26456(14) 0.0218(8) Uani 1 1 d . . . . .
H10A H 0.6302 0.3644 1.2558 0.026 Uiso 1 1 calc R U . . .
C11 C 0.57209(10) 0.4029(4) 1.22111(14) 0.0212(8) Uani 1 1 d . . . . .
C12 C 0.57366(10) 0.4687(4) 1.33631(13) 0.0181(7) Uani 1 1 d . . . . .
C13 C 0.53633(10) 0.4708(4) 1.29251(14) 0.0184(7) Uani 1 1 d . . . . .
C14 C 0.46954(9) 0.6303(4) 1.37888(14) 0.0200(7) Uani 1 1 d . . . . .
C15 C 0.46276(10) 0.6196(4) 1.43263(14) 0.0228(8) Uani 1 1 d . . . . .
H15A H 0.4798 0.5560 1.4613 0.027 Uiso 1 1 calc R U . . .
C16 C 0.43202(10) 0.6986(4) 1.44531(15) 0.0254(8) Uani 1 1 d . . . . .
H16A H 0.4283 0.6896 1.4824 0.030 Uiso 1 1 calc R U . . .
C17 C 0.40658(10) 0.7911(4) 1.40405(15) 0.0239(8) Uani 1 1 d . . . . .
C18 C 0.41281(10) 0.8067(4) 1.35044(15) 0.0243(8) Uani 1 1 d . . . . .
H18A H 0.3959 0.8716 1.3221 0.029 Uiso 1 1 calc R U . . .
C19 C 0.44402(9) 0.7263(4) 1.33850(14) 0.0215(8) Uani 1 1 d . . . . .
H19A H 0.4480 0.7374 1.3016 0.026 Uiso 1 1 calc R U . . .
C20 C 0.68722(10) 0.4771(4) 1.47057(15) 0.0306(9) Uani 1 1 d D . . . .
C21 C 0.68554(13) 0.3686(6) 1.51955(19) 0.0461(13) Uani 0.939(5) 1 d D U P A 2
H21A H 0.6628 0.3967 1.5334 0.069 Uiso 0.939(5) 1 calc R U P A 2
H21B H 0.6826 0.2609 1.5057 0.069 Uiso 0.939(5) 1 calc R U P A 2
H21C H 0.7102 0.3786 1.5510 0.069 Uiso 0.939(5) 1 calc R U P A 2
C22 C 0.69400(14) 0.6453(5) 1.4933(2) 0.0469(13) Uani 0.939(5) 1 d D U P A 2
H22A H 0.6951 0.7154 1.4620 0.070 Uiso 0.939(5) 1 calc R U P A 2
H22B H 0.6721 0.6764 1.5085 0.070 Uiso 0.939(5) 1 calc R U P A 2
H22C H 0.7191 0.6511 1.5240 0.070 Uiso 0.939(5) 1 calc R U P A 2
C23 C 0.72286(11) 0.4319(6) 1.44943(18) 0.0451(12) Uani 0.939(5) 1 d D U P A 2
H23A H 0.7242 0.5010 1.4179 0.068 Uiso 0.939(5) 1 calc R U P A 2
H23B H 0.7474 0.4417 1.4811 0.068 Uiso 0.939(5) 1 calc R U P A 2
H23C H 0.7198 0.3240 1.4358 0.068 Uiso 0.939(5) 1 calc R U P A 2
C24 C 0.57275(10) 0.3445(4) 1.16351(14) 0.0221(8) Uani 1 1 d . . . . .
C25 C 0.54423(11) 0.2457(4) 1.13072(15) 0.0255(8) Uani 1 1 d . . . . .
H25A H 0.5222 0.2171 1.1441 0.031 Uiso 1 1 calc R U . . .
C26 C 0.54691(11) 0.1864(4) 1.07821(15) 0.0294(9) Uani 1 1 d . . . . .
H26A H 0.5268 0.1191 1.0561 0.035 Uiso 1 1 calc R U . . .
C27 C 0.57924(11) 0.2269(4) 1.05883(15) 0.0304(9) Uani 1 1 d . . . . .
C28 C 0.60796(11) 0.3265(4) 1.09115(15) 0.0297(9) Uani 1 1 d . . . . .
H28A H 0.6299 0.3555 1.0777 0.036 Uiso 1 1 calc R U . . .
C29 C 0.60494(10) 0.3839(4) 1.14262(15) 0.0271(8) Uani 1 1 d . . . . .
H29A H 0.6250 0.4516 1.1645 0.032 Uiso 1 1 calc R U . . .
C30 C 0.34858(11) 0.9522(4) 1.37699(16) 0.0318(9) Uani 1 1 d . . . . .
H30A H 0.3350 0.8852 1.3441 0.038 Uiso 1 1 calc R U . . .
H30B H 0.3625 1.0367 1.3628 0.038 Uiso 1 1 calc R U . . .
C31 C 0.31852(11) 1.0201(5) 1.40486(18) 0.0359(9) Uani 1 1 d . . . . .
H31A H 0.3040 0.9342 1.4171 0.043 Uiso 1 1 calc R U . . .
H31B H 0.3328 1.0797 1.4395 0.043 Uiso 1 1 calc R U . . .
C32 C 0.28893(12) 1.1264(5) 1.36387(18) 0.0422(10) Uani 1 1 d . . . . .
H32A H 0.2724 1.1785 1.3853 0.051 Uiso 1 1 calc R U . . .
H32B H 0.3038 1.2082 1.3500 0.051 Uiso 1 1 calc R U . . .
C33 C 0.26198(12) 1.0440(5) 1.3127(2) 0.0482(11) Uani 1 1 d . . . . .
H33A H 0.2497 0.9536 1.3264 0.058 Uiso 1 1 calc R U . . .
H33B H 0.2782 1.0039 1.2885 0.058 Uiso 1 1 calc R U . . .
C34 C 0.22916(15) 1.1466(6) 1.2762(3) 0.0797(18) Uani 1 1 d . . . . .
H34A H 0.2113 1.1779 1.2992 0.096 Uiso 1 1 calc R U . B 2
H34B H 0.2412 1.2423 1.2657 0.096 Uiso 1 1 calc R U . B 2
C35 C 0.20475(17) 1.0680(7) 1.2217(3) 0.102(3) Uani 1 1 d . . . C 2
H35A H 0.1842 1.1399 1.2001 0.153 Uiso 1 1 calc R U . C 2
H35B H 0.2221 1.0389 1.1982 0.153 Uiso 1 1 calc R U . C 2
H35C H 0.1922 0.9745 1.2317 0.153 Uiso 1 1 calc R U . C 2
C36 C 0.55950(13) 0.0656(5) 0.97375(17) 0.0445(11) Uani 1 1 d . . . . .
H36A H 0.5350 0.1173 0.9502 0.053 Uiso 1 1 calc R U . . .
H36B H 0.5519 -0.0145 0.9980 0.053 Uiso 1 1 calc R U . . .
C37 C 0.58215(18) -0.0092(8) 0.9350(2) 0.0786(19) Uani 1 1 d . . . . .
C38 C 0.5638(3) -0.0669(11) 0.8841(5) 0.060(3) Uani 0.5 1 d . . P D -2
H38A H 0.5496 -0.1613 0.8908 0.072 Uiso 0.5 1 calc R U P D -2
H38B H 0.5848 -0.1024 0.8670 0.072 Uiso 0.5 1 calc R U P D -2
C39 C 0.5335(3) 0.0309(10) 0.8369(4) 0.048(2) Uani 0.5 1 d . . P D -2
H39A H 0.5092 0.0483 0.8491 0.057 Uiso 0.5 1 calc R U P D -2
H39B H 0.5453 0.1339 0.8336 0.057 Uiso 0.5 1 calc R U P D -2
C40 C 0.5221(4) -0.0472(11) 0.7787(4) 0.049(3) Uani 0.5 1 d D . P D -2
H40A H 0.5455 -0.0494 0.7636 0.059 Uiso 0.5 1 calc R U P D -2
H40B H 0.5142 -0.1562 0.7830 0.059 Uiso 0.5 1 calc R U P D -2
C41 C 0.4882(3) 0.0350(15) 0.7359(4) 0.059(4) Uani 0.5 1 d D . P D -2
H41A H 0.4819 -0.0197 0.6990 0.089 Uiso 0.5 1 calc R U P D -2
H41B H 0.4647 0.0355 0.7502 0.089 Uiso 0.5 1 calc R U P D -2
H41C H 0.4960 0.1423 0.7308 0.089 Uiso 0.5 1 calc R U P D -2
C38A C 0.5931(2) 0.0790(8) 0.8976(3) 0.0289(17) Uani 0.5 1 d . . P D 2
H38C H 0.6099 0.1648 0.9187 0.035 Uiso 0.5 1 calc R U P D 2
H38D H 0.5690 0.1261 0.8712 0.035 Uiso 0.5 1 calc R U P D 2
C39A C 0.6159(2) -0.0062(9) 0.8621(3) 0.0360(19) Uani 0.5 1 d . . P D 2
H39C H 0.5979 -0.0838 0.8377 0.043 Uiso 0.5 1 calc R U P D 2
H39D H 0.6381 -0.0641 0.8887 0.043 Uiso 0.5 1 calc R U P D 2
C40A C 0.6335(4) 0.0979(12) 0.8227(7) 0.045(4) Uani 0.5 1 d . . P D 2
H40C H 0.6113 0.1519 0.7946 0.054 Uiso 0.5 1 calc R U P D 2
H40D H 0.6507 0.1784 0.8466 0.054 Uiso 0.5 1 calc R U P D 2
C41A C 0.6566(3) 0.0115(12) 0.7914(4) 0.052(2) Uani 0.5 1 d . . P D 2
H41D H 0.6667 0.0836 0.7676 0.077 Uiso 0.5 1 calc R U P D 2
H41E H 0.6790 -0.0403 0.8188 0.077 Uiso 0.5 1 calc R U P D 2
H41F H 0.6396 -0.0667 0.7668 0.077 Uiso 0.5 1 calc R U P D 2
Cl3S Cl 0.63321(16) 0.1650(5) 0.8144(2) 0.0547(12) Uani 0.393(3) 1 d . . P D -2
Cl2S Cl 0.67893(13) -0.0747(4) 0.77864(18) 0.0846(15) Uani 0.393(3) 1 d . . P D
-2
Cl1S Cl 0.69195(13) -0.0044(5) 0.89852(16) 0.0956(17) Uani 0.393(3) 1 d . . P D
-2
C1S C 0.6574(3) -0.0134(13) 0.8323(5) 0.041(3) Uiso 0.393(3) 1 d . . P D -2
H1SA H 0.6369 -0.0923 0.8345 0.049 Uiso 0.393(3) 1 calc R U P D -2
C21A C 0.683(2) 0.475(10) 1.5316(12) 0.043(4) Uiso 0.061(5) 1 d D U P A -2
H21D H 0.6674 0.3830 1.5362 0.064 Uiso 0.061(5) 1 calc R U P A -2
H21E H 0.7093 0.4703 1.5595 0.064 Uiso 0.061(5) 1 calc R U P A -2
H21F H 0.6691 0.5692 1.5380 0.064 Uiso 0.061(5) 1 calc R U P A -2
C22A C 0.712(2) 0.625(5) 1.470(3) 0.046(4) Uiso 0.061(5) 1 d D U P A -2
H22D H 0.7363 0.6205 1.5018 0.070 Uiso 0.061(5) 1 calc R U P A -2
H22E H 0.7181 0.6320 1.4335 0.070 Uiso 0.061(5) 1 calc R U P A -2
H22F H 0.6961 0.7162 1.4748 0.070 Uiso 0.061(5) 1 calc R U P A -2
C23A C 0.697(2) 0.303(2) 1.471(3) 0.046(4) Uiso 0.061(5) 1 d D U P A -2
H23D H 0.6740 0.2413 1.4713 0.069 Uiso 0.061(5) 1 calc R U P A -2
H23E H 0.7056 0.2777 1.4369 0.069 Uiso 0.061(5) 1 calc R U P A -2
H23F H 0.7192 0.2793 1.5056 0.069 Uiso 0.061(5) 1 calc R U P A -2
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'
O O 0.0106 0.0060 '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
C17 O1 C30 117.0(3) . .
C27 O2 C36 119.9(3) . .
C2 C1 C13 117.0(3) . 2_657
C2 C1 C11 124.7(3) . 2_657
C13 C1 C11 118.4(3) 2_657 2_657
C1 C2 C13 116.9(3) . .
C1 C2 C3 124.7(3) . .
C13 C2 C3 118.3(3) . .
C4 C3 C2 119.0(3) . .
C4 C3 C14 119.0(3) . .
C2 C3 C14 121.3(3) . .
C3 C4 C5 122.9(3) . .
C3 C4 H4A 118.6 . .
C5 C4 H4A 118.6 . .
C6 C5 C12 119.3(3) . .
C6 C5 C4 122.4(3) . .
C12 C5 C4 118.0(3) . .
C7 C6 C5 122.3(3) . .
C7 C6 H6A 118.9 . .
C5 C6 H6A 118.9 . .
C8 C7 C6 117.6(3) . .
C8 C7 C20 123.1(3) . .
C6 C7 C20 119.3(3) . .
C7 C8 C9 122.1(3) . .
C7 C8 H8A 119.0 . .
C9 C8 H8A 119.0 . .
C8 C9 C12 120.0(3) . .
C8 C9 C10 122.1(3) . .
C12 C9 C10 117.8(3) . .
C11 C10 C9 123.2(3) . .
C11 C10 H10A 118.4 . .
C9 C10 H10A 118.4 . .
C10 C11 C1 119.1(3) . 2_657
C10 C11 C24 117.6(3) . .
C1 C11 C24 123.1(3) 2_657 .
C9 C12 C5 118.7(3) . .
C9 C12 C13 120.9(3) . .
C5 C12 C13 120.4(3) . .
C2 C13 C1 121.5(3) . 2_657
C2 C13 C12 119.2(3) . .
C1 C13 C12 119.3(3) 2_657 .
C19 C14 C15 116.8(3) . .
C19 C14 C3 121.4(3) . .
C15 C14 C3 121.7(3) . .
C16 C15 C14 121.9(3) . .
C16 C15 H15A 119.1 . .
C14 C15 H15A 119.1 . .
C15 C16 C17 120.2(3) . .
C15 C16 H16A 119.9 . .
C17 C16 H16A 119.9 . .
O1 C17 C18 124.3(3) . .
O1 C17 C16 116.2(3) . .
C18 C17 C16 119.5(3) . .
C17 C18 C19 119.4(3) . .
C17 C18 H18A 120.3 . .
C19 C18 H18A 120.3 . .
C14 C19 C18 122.1(3) . .
C14 C19 H19A 118.9 . .
C18 C19 H19A 118.9 . .
C21 C20 C23 108.9(3) . .
C21 C20 C22A 131(3) . .
C23 C20 C22A 72(3) . .
C21 C20 C7 109.9(3) . .
C23 C20 C7 112.6(3) . .
C22A C20 C7 114(3) . .
C21 C20 C21A 37(3) . .
C23 C20 C21A 130(3) . .
C22A C20 C21A 103(4) . .
C7 C20 C21A 114(3) . .
C21 C20 C23A 57(3) . .
C23 C20 C23A 63(3) . .
C22A C20 C23A 133(4) . .
C7 C20 C23A 97(3) . .
C21A C20 C23A 94(4) . .
C21 C20 C22 109.2(4) . .
C23 C20 C22 107.5(3) . .
C22A C20 C22 37(3) . .
C7 C20 C22 108.7(3) . .
C21A C20 C22 73(3) . .
C23A C20 C22 154(3) . .
C21A C21 C23A 133(2) . .
C21A C21 C20 71.9(17) . .
C23A C21 C20 61.7(14) . .
C21A C21 H21A 60.5 . .
C23A C21 H21A 144.5 . .
C20 C21 H21A 109.5 . .
C21A C21 H21B 168.8 . .
C23A C21 H21B 52.4 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C21A C21 H21C 79.8 . .
C23A C21 H21C 105.7 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22A C22 C20 71.2(16) . .
C22A C22 C21A 114(3) . .
C20 C22 C21A 53.1(16) . .
C22A C22 H22A 59.0 . .
C20 C22 H22A 109.5 . .
C21A C22 H22A 160.9 . .
C22A C22 H22B 166.5 . .
C20 C22 H22B 109.5 . .
C21A C22 H22B 74.0 . .
H22A C22 H22B 109.5 . .
C22A C22 H22C 82.3 . .
C20 C22 H22C 109.5 . .
C21A C22 H22C 86.0 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 C23A 58.7(14) . .
C20 C23 C22A 53.9(16) . .
C23A C23 C22A 111(2) . .
C20 C23 H23A 109.5 . .
C23A C23 H23A 146.1 . .
C22A C23 H23A 74.0 . .
C20 C23 H23B 109.5 . .
C23A C23 H23B 104.4 . .
C22A C23 H23B 85.1 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
C23A C23 H23C 56.1 . .
C22A C23 H23C 161.8 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C29 117.7(3) . .
C25 C24 C11 123.0(3) . .
C29 C24 C11 119.1(3) . .
C24 C25 C26 121.6(3) . .
C24 C25 H25A 119.2 . .
C26 C25 H25A 119.2 . .
C27 C26 C25 119.4(3) . .
C27 C26 H26A 120.3 . .
C25 C26 H26A 120.3 . .
O2 C27 C28 114.9(3) . .
O2 C27 C26 125.4(4) . .
C28 C27 C26 119.7(3) . .
C29 C28 C27 120.3(3) . .
C29 C28 H28A 119.8 . .
C27 C28 H28A 119.8 . .
C28 C29 C24 121.3(3) . .
C28 C29 H29A 119.3 . .
C24 C29 H29A 119.3 . .
O1 C30 C31 107.2(3) . .
O1 C30 H30A 110.3 . .
C31 C30 H30A 110.3 . .
O1 C30 H30B 110.3 . .
C31 C30 H30B 110.3 . .
H30A C30 H30B 108.5 . .
C32 C31 C30 111.6(3) . .
C32 C31 H31A 109.3 . .
C30 C31 H31A 109.3 . .
C32 C31 H31B 109.3 . .
C30 C31 H31B 109.3 . .
H31A C31 H31B 108.0 . .
C33 C32 C31 114.1(3) . .
C33 C32 H32A 108.7 . .
C31 C32 H32A 108.7 . .
C33 C32 H32B 108.7 . .
C31 C32 H32B 108.7 . .
H32A C32 H32B 107.6 . .
C32 C33 C34 113.7(4) . .
C32 C33 H33A 108.8 . .
C34 C33 H33A 108.8 . .
C32 C33 H33B 108.8 . .
C34 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C35 C34 C33 113.4(5) . .
C35 C34 H34A 108.9 . .
C33 C34 H34A 108.9 . .
C35 C34 H34B 108.9 . .
C33 C34 H34B 108.9 . .
H34A C34 H34B 107.7 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O2 C36 C37 106.6(4) . .
O2 C36 H36A 110.4 . .
C37 C36 H36A 110.4 . .
O2 C36 H36B 110.4 . .
C37 C36 H36B 110.4 . .
H36A C36 H36B 108.6 . .
C38 C37 C38A 74.4(6) . .
C38 C37 C36 122.3(6) . .
C38A C37 C36 119.0(6) . .
C37 C38 C39 122.1(8) . .
C37 C38 C38A 52.9(5) . .
C39 C38 C38A 89.5(7) . .
C37 C38 H38A 106.8 . .
C39 C38 H38A 106.8 . .
C38A C38 H38A 159.4 . .
C37 C38 H38B 106.8 . .
C39 C38 H38B 106.8 . .
C38A C38 H38B 79.5 . .
H38A C38 H38B 106.6 . .
C40 C39 C38 112.9(7) . .
C40 C39 H39A 109.0 . .
C38 C39 H39A 109.0 . .
C40 C39 H39B 109.0 . .
C38 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
C41 C40 C39 112.5(6) . .
C41 C40 H40A 109.1 . .
C39 C40 H40A 109.1 . .
C41 C40 H40B 109.1 . .
C39 C40 H40B 109.1 . .
H40A C40 H40B 107.8 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C37 C38A C39A 114.6(6) . .
C37 C38A C38 52.7(5) . .
C39A C38A C38 85.2(6) . .
C37 C38A H38C 108.6 . .
C39A C38A H38C 108.6 . .
C38 C38A H38C 161.0 . .
C37 C38A H38D 108.6 . .
C39A C38A H38D 108.6 . .
C38 C38A H38D 78.9 . .
H38C C38A H38D 107.6 . .
C38A C39A C40A 115.9(7) . .
C38A C39A C1S 149.4(7) . .
C40A C39A C1S 42.9(7) . .
C38A C39A Cl3S 105.2(5) . .
C40A C39A Cl3S 10.8(6) . .
C1S C39A Cl3S 53.1(4) . .
C38A C39A H39C 108.3 . .
C40A C39A H39C 108.3 . .
C1S C39A H39C 100.7 . .
Cl3S C39A H39C 112.5 . .
C38A C39A H39D 108.3 . .
C40A C39A H39D 108.3 . .
C1S C39A H39D 70.9 . .
Cl3S C39A H39D 114.9 . .
H39C C39A H39D 107.4 . .
Cl3S C40A C1S 137(2) . .
Cl3S C40A C41A 105(2) . .
C1S C40A C41A 42.8(7) . .
Cl3S C40A C39A 141(2) . .
C1S C40A C39A 79.0(9) . .
C41A C40A C39A 113.8(8) . .
Cl3S C40A H40C 52.7 . .
C1S C40A H40C 147.1 . .
C41A C40A H40C 108.8 . .
C39A C40A H40C 108.8 . .
Cl3S C40A H40D 58.9 . .
C1S C40A H40D 99.2 . .
C41A C40A H40D 108.8 . .
C39A C40A H40D 108.8 . .
H40C C40A H40D 107.7 . .
C1S C41A Cl2S 107.0(12) . .
C1S C41A C40A 57.2(9) . .
Cl2S C41A C40A 164.1(11) . .
C1S C41A Cl3S 74.0(9) . .
Cl2S C41A Cl3S 167.1(8) . .
C40A C41A Cl3S 19.9(5) . .
C1S C41A H41D 143.4 . .
Cl2S C41A H41D 82.2 . .
C40A C41A H41D 109.5 . .
Cl3S C41A H41D 89.6 . .
C1S C41A H41E 56.3 . .
Cl2S C41A H41E 55.3 . .
C40A C41A H41E 109.5 . .
Cl3S C41A H41E 119.3 . .
H41D C41A H41E 109.5 . .
C1S C41A H41F 107.1 . .
Cl2S C41A H41F 75.1 . .
C40A C41A H41F 109.5 . .
Cl3S C41A H41F 117.2 . .
H41D C41A H41F 109.5 . .
H41E C41A H41F 109.5 . .
C40A Cl3S C41A 54.7(19) . .
C40A Cl3S C1S 29.2(18) . .
C41A Cl3S C1S 33.8(4) . .
C40A Cl3S C39A 28.5(18) . .
C41A Cl3S C39A 83.2(4) . .
C1S Cl3S C39A 55.6(5) . .
C41A Cl2S C1S 33.2(6) . .
C41A C1S C40A 80.1(12) . .
C41A C1S Cl1S 136.4(12) . .
C40A C1S Cl1S 113.4(10) . .
C41A C1S Cl3S 72.2(9) . .
C40A C1S Cl3S 13.8(8) . .
Cl1S C1S Cl3S 110.9(6) . .
C41A C1S Cl2S 39.8(7) . .
C40A C1S Cl2S 119.9(11) . .
Cl1S C1S Cl2S 111.6(6) . .
Cl3S C1S Cl2S 111.0(7) . .
C41A C1S C39A 126.3(11) . .
C40A C1S C39A 58.2(9) . .
Cl1S C1S C39A 93.2(6) . .
Cl3S C1S C39A 71.3(5) . .
Cl2S C1S C39A 150.9(7) . .
C41A C1S H1SA 112.4 . .
C40A C1S H1SA 94.3 . .
Cl1S C1S H1SA 107.7 . .
Cl3S C1S H1SA 107.7 . .
Cl2S C1S H1SA 107.7 . .
C39A C1S H1SA 47.7 . .
C21 C21A C20 71.1(16) . .
C21 C21A C22 123.0(15) . .
C20 C21A C22 53.5(16) . .
C21 C21A H21D 52.0 . .
C20 C21A H21D 109.5 . .
C22 C21A H21D 154.7 . .
C21 C21A H21E 91.0 . .
C20 C21A H21E 109.5 . .
C22 C21A H21E 94.9 . .
H21D C21A H21E 109.5 . .
C21 C21A H21F 157.1 . .
C20 C21A H21F 109.5 . .
C22 C21A H21F 66.8 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C22 C22A C20 72.2(17) . .
C22 C22A C23 123.9(17) . .
C20 C22A C23 53.8(16) . .
C22 C22A H22D 96.8 . .
C20 C22A H22D 109.5 . .
C23 C22A H22D 88.3 . .
C22 C22A H22E 150.6 . .
C20 C22A H22E 109.5 . .
C23 C22A H22E 71.4 . .
H22D C22A H22E 109.5 . .
C22 C22A H22F 46.8 . .
C20 C22A H22F 109.5 . .
C23 C22A H22F 159.9 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C21 C23A C20 61.0(14) . .
C21 C23A C23 108(2) . .
C20 C23A C23 58.4(14) . .
C21 C23A H23D 76.9 . .
C20 C23A H23D 109.5 . .
C23 C23A H23D 157.3 . .
C21 C23A H23E 170.3 . .
C20 C23A H23E 109.5 . .
C23 C23A H23E 63.1 . .
H23D C23A H23E 109.5 . .
C21 C23A H23F 74.1 . .
C20 C23A H23F 109.5 . .
C23 C23A H23F 93.1 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C17 1.372(4) .
O1 C30 1.434(4) .
O2 C27 1.373(4) .
O2 C36 1.422(5) .
C1 C2 1.423(5) .
C1 C13 1.429(4) 2_657
C1 C11 1.461(5) 2_657
C2 C13 1.427(5) .
C2 C3 1.465(4) .
C3 C4 1.361(5) .
C3 C14 1.484(5) .
C4 C5 1.434(5) .
C4 H4A 0.9500 .
C5 C6 1.397(5) .
C5 C12 1.421(4) .
C6 C7 1.397(5) .
C6 H6A 0.9500 .
C7 C8 1.392(5) .
C7 C20 1.531(5) .
C8 C9 1.394(5) .
C8 H8A 0.9500 .
C9 C12 1.408(5) .
C9 C10 1.432(5) .
C10 C11 1.363(5) .
C10 H10A 0.9500 .
C11 C1 1.461(5) 2_657
C11 C24 1.493(5) .
C12 C13 1.432(4) .
C13 C1 1.429(4) 2_657
C14 C19 1.394(4) .
C14 C15 1.395(5) .
C15 C16 1.381(5) .
C15 H15A 0.9500 .
C16 C17 1.386(5) .
C16 H16A 0.9500 .
C17 C18 1.387(5) .
C18 C19 1.393(5) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.525(5) .
C20 C23 1.531(4) .
C20 C22A 1.532(9) .
C20 C21A 1.533(9) .
C20 C23A 1.536(9) .
C20 C22 1.541(5) .
C21 C21A 0.97(8) .
C21 C23A 1.47(6) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C22A 0.96(8) .
C22 C21A 1.84(7) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C23A 1.60(6) .
C23 C22A 1.81(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.379(5) .
C24 C29 1.405(5) .
C25 C26 1.401(5) .
C25 H25A 0.9500 .
C26 C27 1.390(5) .
C26 H26A 0.9500 .
C27 C28 1.383(5) .
C28 C29 1.376(5) .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C30 C31 1.522(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.521(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.506(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.519(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.513(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.536(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.316(10) .
C37 C38A 1.320(9) .
C38 C39 1.567(12) .
C38 C38A 1.593(12) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.513(13) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.511(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C38A C39A 1.522(10) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
C39A C40A 1.559(15) .
C39A C1S 1.801(13) .
C39A Cl3S 2.068(8) .
C39A H39C 0.9900 .
C39A H39D 0.9900 .
C40A Cl3S 0.610(10) .
C40A C1S 1.248(17) .
C40A C41A 1.464(17) .
C40A H40C 0.9900 .
C40A H40D 0.9900 .
C41A C1S 1.009(12) .
C41A Cl2S 1.181(10) .
C41A Cl3S 1.729(11) .
C41A H41D 0.9800 .
C41A H41E 0.9800 .
C41A H41F 0.9800 .
Cl3S C1S 1.745(11) .
Cl2S C1S 1.763(12) .
Cl1S C1S 1.718(11) .
C1S H1SA 1.0000 .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 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
C13 C1 C2 C13 -27.6(4) 2_657 .
C11 C1 C2 C13 152.7(3) 2_657 .
C13 C1 C2 C3 150.7(3) 2_657 .
C11 C1 C2 C3 -29.0(5) 2_657 .
C1 C2 C3 C4 167.0(3) . .
C13 C2 C3 C4 -14.8(5) . .
C1 C2 C3 C14 -22.4(5) . .
C13 C2 C3 C14 155.9(3) . .
C2 C3 C4 C5 3.0(5) . .
C14 C3 C4 C5 -167.9(3) . .
C3 C4 C5 C6 -179.7(3) . .
C3 C4 C5 C12 6.9(5) . .
C12 C5 C6 C7 -0.3(5) . .
C4 C5 C6 C7 -173.7(3) . .
C5 C6 C7 C8 -0.6(5) . .
C5 C6 C7 C20 178.5(3) . .
C6 C7 C8 C9 1.7(5) . .
C20 C7 C8 C9 -177.4(3) . .
C7 C8 C9 C12 -1.8(5) . .
C7 C8 C9 C10 -178.6(3) . .
C8 C9 C10 C11 -177.0(3) . .
C12 C9 C10 C11 6.1(5) . .
C9 C10 C11 C1 0.9(5) . 2_657
C9 C10 C11 C24 -174.4(3) . .
C8 C9 C12 C5 0.8(5) . .
C10 C9 C12 C5 177.7(3) . .
C8 C9 C12 C13 179.7(3) . .
C10 C9 C12 C13 -3.4(5) . .
C6 C5 C12 C9 0.3(5) . .
C4 C5 C12 C9 173.9(3) . .
C6 C5 C12 C13 -178.6(3) . .
C4 C5 C12 C13 -5.0(5) . .
C1 C2 C13 C1 15.4(4) . 2_657
C3 C2 C13 C1 -163.0(3) . 2_657
C1 C2 C13 C12 -165.1(3) . .
C3 C2 C13 C12 16.5(4) . .
C9 C12 C13 C2 174.4(3) . .
C5 C12 C13 C2 -6.7(5) . .
C9 C12 C13 C1 -6.1(5) . 2_657
C5 C12 C13 C1 172.8(3) . 2_657
C4 C3 C14 C19 135.1(3) . .
C2 C3 C14 C19 -35.6(5) . .
C4 C3 C14 C15 -41.8(5) . .
C2 C3 C14 C15 147.5(3) . .
C19 C14 C15 C16 0.7(5) . .
C3 C14 C15 C16 177.7(3) . .
C14 C15 C16 C17 0.5(5) . .
C30 O1 C17 C18 3.2(5) . .
C30 O1 C17 C16 -176.9(3) . .
C15 C16 C17 O1 178.6(3) . .
C15 C16 C17 C18 -1.6(5) . .
O1 C17 C18 C19 -178.8(3) . .
C16 C17 C18 C19 1.4(5) . .
C15 C14 C19 C18 -0.8(5) . .
C3 C14 C19 C18 -177.9(3) . .
C17 C18 C19 C14 -0.2(5) . .
C8 C7 C20 C21 -124.8(4) . .
C6 C7 C20 C21 56.1(5) . .
C8 C7 C20 C23 -3.3(5) . .
C6 C7 C20 C23 177.6(3) . .
C8 C7 C20 C22A 77(4) . .
C6 C7 C20 C22A -102(4) . .
C8 C7 C20 C21A -165(4) . .
C6 C7 C20 C21A 16(4) . .
C8 C7 C20 C23A -67(3) . .
C6 C7 C20 C23A 114(3) . .
C8 C7 C20 C22 115.7(4) . .
C6 C7 C20 C22 -63.4(4) . .
C23 C20 C21 C21A 132(5) . .
C22A C20 C21 C21A 49(6) . .
C7 C20 C21 C21A -105(5) . .
C23A C20 C21 C21A 169(6) . .
C22 C20 C21 C21A 15(5) . .
C23 C20 C21 C23A -38(3) . .
C22A C20 C21 C23A -120(5) . .
C7 C20 C21 C23A 86(3) . .
C21A C20 C21 C23A -169(6) . .
C22 C20 C21 C23A -155(3) . .
C21 C20 C22 C22A 134(5) . .
C23 C20 C22 C22A 16(5) . .
C7 C20 C22 C22A -106(5) . .
C21A C20 C22 C22A 143(5) . .
C23A C20 C22 C22A 80(8) . .
C21 C20 C22 C21A -9(3) . .
C23 C20 C22 C21A -127(3) . .
C22A C20 C22 C21A -143(5) . .
C7 C20 C22 C21A 111(3) . .
C23A C20 C22 C21A -63(7) . .
C21 C20 C23 C23A 35(3) . .
C22A C20 C23 C23A 164(4) . .
C7 C20 C23 C23A -87(3) . .
C21A C20 C23 C23A 71(5) . .
C22 C20 C23 C23A 154(3) . .
C21 C20 C23 C22A -128(3) . .
C7 C20 C23 C22A 110(3) . .
C21A C20 C23 C22A -93(5) . .
C23A C20 C23 C22A -164(4) . .
C22 C20 C23 C22A -10(3) . .
C10 C11 C24 C25 133.2(4) . .
C1 C11 C24 C25 -41.9(5) 2_657 .
C10 C11 C24 C29 -43.0(4) . .
C1 C11 C24 C29 141.9(3) 2_657 .
C29 C24 C25 C26 -0.2(5) . .
C11 C24 C25 C26 -176.5(3) . .
C24 C25 C26 C27 0.6(5) . .
C36 O2 C27 C28 175.9(3) . .
C36 O2 C27 C26 -4.5(5) . .
C25 C26 C27 O2 179.5(3) . .
C25 C26 C27 C28 -0.9(5) . .
O2 C27 C28 C29 -179.5(3) . .
C26 C27 C28 C29 0.9(5) . .
C27 C28 C29 C24 -0.5(5) . .
C25 C24 C29 C28 0.2(5) . .
C11 C24 C29 C28 176.6(3) . .
C17 O1 C30 C31 -179.5(3) . .
O1 C30 C31 C32 176.4(3) . .
C30 C31 C32 C33 65.9(5) . .
C31 C32 C33 C34 172.6(4) . .
C32 C33 C34 C35 174.2(5) . .
C27 O2 C36 C37 -159.8(3) . .
O2 C36 C37 C38 -152.3(7) . .
O2 C36 C37 C38A -63.2(7) . .
C38A C37 C38 C39 -60.9(9) . .
C36 C37 C38 C39 53.8(13) . .
C36 C37 C38 C38A 114.7(8) . .
C37 C38 C39 C40 169.2(9) . .
C38A C38 C39 C40 125.0(8) . .
C38 C39 C40 C41 171.1(8) . .
C38 C37 C38A C39A -62.3(7) . .
C36 C37 C38A C39A 179.0(5) . .
C36 C37 C38A C38 -118.6(7) . .
C39 C38 C38A C37 132.3(7) . .
C37 C38 C38A C39A 126.1(6) . .
C39 C38 C38A C39A -101.6(6) . .
C37 C38A C39A C40A -173.2(9) . .
C38 C38A C39A C40A 141.8(9) . .
C37 C38A C39A C1S -134.5(12) . .
C38 C38A C39A C1S -179.5(13) . .
C37 C38A C39A Cl3S -174.7(6) . .
C38 C38A C39A Cl3S 140.3(6) . .
C38A C39A C40A Cl3S -8(4) . .
C1S C39A C40A Cl3S -160(4) . .
C38A C39A C40A C1S 152.1(9) . .
Cl3S C39A C40A C1S 160(4) . .
C38A C39A C40A C41A 177.5(9) . .
C1S C39A C40A C41A 25.4(8) . .
Cl3S C39A C40A C41A -175(5) . .
Cl3S C40A C41A C1S 145(2) . .
C39A C40A C41A C1S -38.3(12) . .
Cl3S C40A C41A Cl2S 139(3) . .
C1S C40A C41A Cl2S -6(3) . .
C39A C40A C41A Cl2S -44(4) . .
C1S C40A C41A Cl3S -145(2) . .
C39A C40A C41A Cl3S 177(3) . .
C1S C40A Cl3S C41A 35(2) . .
C39A C40A Cl3S C41A -175(4) . .
C41A C40A Cl3S C1S -35(2) . .
C39A C40A Cl3S C1S 150(6) . .
C1S C40A Cl3S C39A -150(6) . .
C41A C40A Cl3S C39A 175(4) . .
C1S C41A Cl3S C40A -30(2) . .
Cl2S C41A Cl3S C40A -127(4) . .
Cl2S C41A Cl3S C1S -96(4) . .
C40A C41A Cl3S C1S 30(2) . .
C1S C41A Cl3S C39A -32.4(9) . .
Cl2S C41A Cl3S C39A -129(4) . .
C40A C41A Cl3S C39A -2(2) . .
C40A C41A Cl2S C1S 5(3) . .
Cl3S C41A Cl2S C1S 93(4) . .
Cl2S C41A C1S C40A 178.3(10) . .
Cl3S C41A C1S C40A 11.7(8) . .
Cl2S C41A C1S Cl1S 64.6(18) . .
C40A C41A C1S Cl1S -113.6(17) . .
Cl3S C41A C1S Cl1S -101.9(15) . .
Cl2S C41A C1S Cl3S 166.5(9) . .
C40A C41A C1S Cl3S -11.7(8) . .
C40A C41A C1S Cl2S -178.3(10) . .
Cl3S C41A C1S Cl2S -166.5(9) . .
Cl2S C41A C1S C39A -144.2(9) . .
C40A C41A C1S C39A 37.5(11) . .
Cl3S C41A C1S C39A 49.3(11) . .
Cl3S C40A C1S C41A -54(4) . .
C39A C40A C1S C41A 144.7(11) . .
Cl3S C40A C1S Cl1S 82(4) . .
C41A C40A C1S Cl1S 136.6(14) . .
C39A C40A C1S Cl1S -78.7(9) . .
C41A C40A C1S Cl3S 54(4) . .
C39A C40A C1S Cl3S -161(4) . .
Cl3S C40A C1S Cl2S -53(4) . .
C41A C40A C1S Cl2S 1.3(7) . .
C39A C40A C1S Cl2S 146.0(9) . .
Cl3S C40A C1S C39A 161(4) . .
C41A C40A C1S C39A -144.7(11) . .
C40A Cl3S C1S C41A 123(4) . .
C39A Cl3S C1S C41A 139.9(10) . .
C41A Cl3S C1S C40A -123(4) . .
C39A Cl3S C1S C40A 17(4) . .
C40A Cl3S C1S Cl1S -103(4) . .
C41A Cl3S C1S Cl1S 133.8(12) . .
C39A Cl3S C1S Cl1S -86.3(7) . .
C40A Cl3S C1S Cl2S 132(4) . .
C41A Cl3S C1S Cl2S 9.2(6) . .
C39A Cl3S C1S Cl2S 149.1(8) . .
C40A Cl3S C1S C39A -17(4) . .
C41A Cl3S C1S C39A -139.9(10) . .
C41A Cl2S C1S C40A -2.0(11) . .
C41A Cl2S C1S Cl1S -138.0(15) . .
C41A Cl2S C1S Cl3S -13.7(9) . .
C41A Cl2S C1S C39A 75.4(17) . .
C38A C39A C1S C41A -100.8(17) . .
C40A C39A C1S C41A -44.9(14) . .
Cl3S C39A C1S C41A -49.6(13) . .
C38A C39A C1S C40A -55.8(16) . .
Cl3S C39A C1S C40A -4.7(9) . .
C38A C39A C1S Cl1S 59.8(14) . .
C40A C39A C1S Cl1S 115.6(11) . .
Cl3S C39A C1S Cl1S 110.9(6) . .
C38A C39A C1S Cl3S -51.2(13) . .
C40A C39A C1S Cl3S 4.7(9) . .
C38A C39A C1S Cl2S -151.1(13) . .
C40A C39A C1S Cl2S -95.2(18) . .
Cl3S C39A C1S Cl2S -99.9(16) . .
C23A C21 C21A C20 13(6) . .
C23A C21 C21A C22 -1(10) . .
C20 C21 C21A C22 -14(4) . .
C23 C20 C21A C21 -66(5) . .
C22A C20 C21A C21 -144(4) . .
C7 C20 C21A C21 91(4) . .
C23A C20 C21A C21 -9(5) . .
C22 C20 C21A C21 -166(4) . .
C21 C20 C21A C22 166(4) . .
C23 C20 C21A C22 99(3) . .
C22A C20 C21A C22 21(3) . .
C7 C20 C21A C22 -103.4(15) . .
C23A C20 C21A C22 157(3) . .
C22A C22 C21A C21 -22(8) . .
C20 C22 C21A C21 16(5) . .
C22A C22 C21A C20 -38(5) . .
C21A C22 C22A C20 32(4) . .
C20 C22 C22A C23 -16(4) . .
C21A C22 C22A C23 16(8) . .
C21 C20 C22A C22 -64(6) . .
C23 C20 C22A C22 -164(5) . .
C7 C20 C22A C22 89(4) . .
C21A C20 C22A C22 -36(5) . .
C23A C20 C22A C22 -144(4) . .
C21 C20 C22A C23 100(3) . .
C7 C20 C22A C23 -107.3(15) . .
C21A C20 C22A C23 128(3) . .
C23A C20 C22A C23 20(5) . .
C22 C20 C22A C23 164(5) . .
C20 C23 C22A C22 19(5) . .
C23A C23 C22A C22 4(8) . .
C23A C23 C22A C20 -15(4) . .
C21A C21 C23A C20 -14(7) . .
C21A C21 C23A C23 22(8) . .
C20 C21 C23A C23 35.6(18) . .
C23 C20 C23A C21 139(3) . .
C22A C20 C23A C21 118(5) . .
C7 C20 C23A C21 -108.9(17) . .
C21A C20 C23A C21 6(3) . .
C22 C20 C23A C21 65(7) . .
C21 C20 C23A C23 -139(3) . .
C22A C20 C23A C23 -21(5) . .
C7 C20 C23A C23 111.6(13) . .
C21A C20 C23A C23 -133(3) . .
C22 C20 C23A C23 -74(6) . .
C20 C23 C23A C21 -36.8(19) . .
C22A C23 C23A C21 -23(5) . .
C22A C23 C23A C20 14(3) . .
