#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/46/1514610.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_1514610
loop_
_publ_author_name
'Higashino, Tomohiro'
'Osuka, Atsuhiro'
_publ_section_title
;
 2,3,17,18-Tetraethylsulfanyl [30]hexaphyrin(1.1.1.1.1.1) as the first
 aromatic isophlorin-type free-base
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              1087
_journal_paper_doi               10.1039/c2sc21791k
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C74 H34 F30 N6 S4, 0.89(C2 H4 Cl4)'
_chemical_formula_sum            'C75.78 H37.56 Cl3.56 F30 N6 S4'
_chemical_formula_weight         1856.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.318(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1330(8)
_cell_length_b                   7.8286(5)
_cell_length_c                   29.8370(16)
_cell_measurement_reflns_used    2017
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      72.20
_cell_measurement_theta_min      4.81
_cell_volume                     3681.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'RIGAKU RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38255
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    3.526
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_correction_T_min  0.4176
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         6708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                2933
_reflns_number_total             6708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21791k.txt
_cod_data_source_block           0318hi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1514610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6830(5) 0.5570(7) 0.04687(19) 0.0880(17) Uani 1 1 d . . .
C2 C 0.6010(4) 0.6285(6) 0.03460(17) 0.0764(14) Uani 1 1 d . B .
C3 C 0.5532(4) 0.5659(6) 0.06516(18) 0.0794(15) Uani 1 1 d . . .
C4 C 0.6061(4) 0.4521(7) 0.09697(19) 0.0887(17) Uani 1 1 d . B .
C5 C 0.5982(5) 0.3613(7) 0.13691(19) 0.0851(16) Uani 1 1 d . . .
C6 C 0.5237(5) 0.3088(7) 0.1499(2) 0.0931(18) Uani 1 1 d . B .
C7 C 0.5126(5) 0.2670(7) 0.1945(2) 0.099(2) Uani 1 1 d . . .
H1 H 0.5565 0.2590 0.2212 0.119 Uiso 1 1 calc R B .
C8 C 0.4287(6) 0.2402(7) 0.1927(2) 0.102(2) Uani 1 1 d . B .
H2 H 0.4045 0.2130 0.2181 0.123 Uiso 1 1 calc R . .
C9 C 0.3835(5) 0.2590(7) 0.1472(2) 0.0961(19) Uani 1 1 d . . .
C10 C 0.2974(5) 0.2485(8) 0.1292(2) 0.100(2) Uani 1 1 d . A .
C11A C 0.2668(8) 0.3095(19) 0.0889(5) 0.084(4) Uani 0.555(2) 1 d P A 1
C12A C 0.1831(9) 0.288(2) 0.0691(5) 0.093(4) Uani 0.555(2) 1 d P A 1
H3 H 0.1423 0.2422 0.0846 0.111 Uiso 0.555(2) 1 calc PR A 1
C13A C 0.1646(9) 0.342(2) 0.0230(5) 0.100(5) Uani 0.555(2) 1 d P A 1
H4 H 0.1104 0.3439 0.0028 0.120 Uiso 0.555(2) 1 calc PR A 1
C14A C 0.2389(8) 0.3906(19) 0.0134(5) 0.071(3) Uani 0.555(2) 1 d P A 1
C15A C 0.2540(9) 0.4508(19) -0.0293(5) 0.081(4) Uani 0.555(2) 1 d P . 1
N3A N 0.2987(8) 0.3655(15) 0.0512(4) 0.070(3) Uani 0.555(2) 1 d P A 1
H26 H 0.3530 0.3825 0.0524 0.084 Uiso 0.555(2) 1 calc PR A 1
C11B C 0.2420(12) 0.2522(18) 0.0819(6) 0.057(4) Uiso 0.445(2) 1 d P A 2
C12B C 0.1524(8) 0.207(2) 0.0610(5) 0.065(4) Uani 0.445(2) 1 d P A 2
H5 H 0.1134 0.1561 0.0767 0.078 Uiso 0.445(2) 1 calc PR A 2
C13B C 0.1350(9) 0.2500(19) 0.0152(5) 0.072(4) Uani 0.445(2) 1 d P A 2
H6 H 0.0821 0.2344 -0.0056 0.086 Uiso 0.445(2) 1 calc PR A 2
C14B C 0.2103(10) 0.323(2) 0.0041(7) 0.060(4) Uani 0.445(2) 1 d P A 2
C15B C 0.2221(9) 0.380(2) -0.0375(6) 0.062(4) Uani 0.445(2) 1 d P . 2
N3B N 0.2696(9) 0.323(2) 0.0464(7) 0.073(6) Uiso 0.445(2) 1 d P A 2
H27 H 0.3209 0.3657 0.0494 0.087 Uiso 0.445(2) 1 calc PR A 2
C16 C 0.6792(4) 0.3180(7) 0.16889(18) 0.0886(17) Uani 1 1 d . B .
C17 C 0.7051(4) 0.1506(8) 0.18046(19) 0.0856(16) Uani 1 1 d . . .
C18 C 0.7827(5) 0.1108(8) 0.2072(2) 0.0883(16) Uani 1 1 d . B .
C19 C 0.8388(5) 0.2341(9) 0.2246(2) 0.0960(18) Uani 1 1 d . . .
C20 C 0.8167(5) 0.4004(10) 0.2144(2) 0.1008(19) Uani 1 1 d . B .
C21 C 0.7396(5) 0.4431(8) 0.18730(19) 0.0953(19) Uani 1 1 d . . .
C22A C 0.2593(9) 0.224(2) 0.1652(6) 0.072(4) Uani 0.529(11) 1 d P A 5
C23A C 0.2394(9) 0.0554(19) 0.1746(4) 0.069(3) Uani 0.529(11) 1 d P A 5
C24A C 0.1846(9) 0.0082(19) 0.2040(5) 0.075(4) Uani 0.529(11) 1 d P A 5
C25A C 0.1509(15) 0.141(3) 0.2262(7) 0.084(6) Uani 0.529(11) 1 d P A 5
C26A C 0.1756(16) 0.300(3) 0.2182(8) 0.094(8) Uani 0.529(11) 1 d P A 5
C27A C 0.2198(18) 0.331(4) 0.1883(8) 0.103(10) Uani 0.529(11) 1 d P A 5
F6A F 0.2717(6) -0.0738(7) 0.1541(2) 0.083(3) Uani 0.529(11) 1 d P A 5
F7A F 0.1683(7) -0.1510(10) 0.2108(3) 0.097(3) Uani 0.529(11) 1 d P A 5
F8A F 0.1007(17) 0.095(4) 0.2541(10) 0.107(7) Uani 0.529(11) 1 d P A 5
F9A F 0.1358(8) 0.4300(15) 0.2400(5) 0.097(3) Uani 0.529(11) 1 d P A 5
F10A F 0.2361(14) 0.508(3) 0.1800(6) 0.099(5) Uani 0.529(11) 1 d P A 5
C22B C 0.2279(8) 0.1776(18) 0.1603(5) 0.065(5) Uani 0.471(11) 1 d PG A 6
C23B C 0.1945(9) 0.0138(15) 0.1599(4) 0.068(4) Uani 0.471(11) 1 d PG A 6
C24B C 0.1442(9) -0.0295(17) 0.1906(5) 0.088(5) Uani 0.471(11) 1 d PG A 6
C25B C 0.1274(9) 0.091(3) 0.2218(5) 0.087(9) Uani 0.471(11) 1 d PG A 6
C26B C 0.1608(11) 0.255(2) 0.2221(5) 0.103(16) Uani 0.471(11) 1 d PG A 6
C27B C 0.2111(10) 0.2980(17) 0.1914(6) 0.103(14) Uani 0.471(11) 1 d PG A 6
F6B F 0.2078(6) -0.1066(9) 0.1303(3) 0.087(3) Uani 0.471(11) 1 d P A 6
F7B F 0.1119(7) -0.1925(13) 0.1906(4) 0.111(3) Uani 0.471(11) 1 d P A 6
F8B F 0.0833(18) 0.051(4) 0.2520(10) 0.126(9) Uani 0.471(11) 1 d P A 6
F9B F 0.1479(12) 0.360(2) 0.2532(6) 0.115(5) Uani 0.471(11) 1 d P A 6
F10B F 0.2387(15) 0.452(3) 0.1928(7) 0.091(7) Uani 0.471(11) 1 d P A 6
N1 N 0.6835(3) 0.4569(6) 0.08467(15) 0.0907(14) Uani 1 1 d . . .
H28 H 0.7286 0.4015 0.0995 0.109 Uiso 1 1 calc R B .
N2 N 0.4449(4) 0.2990(6) 0.12163(17) 0.0969(15) Uani 1 1 d . B .
H29 H 0.4343 0.3153 0.0918 0.116 Uiso 1 1 calc R . .
F1 F 0.6525(2) 0.0229(4) 0.16383(10) 0.0981(10) Uani 1 1 d . B .
F2 F 0.8028(2) -0.0548(4) 0.21646(11) 0.1064(10) Uani 1 1 d . . .
F3 F 0.9144(2) 0.1973(5) 0.25116(12) 0.1147(11) Uani 1 1 d . B .
F4 F 0.8705(3) 0.5282(5) 0.23212(11) 0.1247(13) Uani 1 1 d . . .
F5 F 0.7198(2) 0.6072(4) 0.17948(11) 0.1157(12) Uani 1 1 d . B .
C28B C 0.1481(7) 0.3834(14) -0.0739(4) 0.062(3) Uani 0.445(2) 1 d P . 2
C29B C 0.1298(13) 0.262(3) -0.1089(8) 0.097(7) Uani 0.445(2) 1 d P . 2
C30B C 0.0680(7) 0.2784(14) -0.1484(4) 0.062(3) Uani 0.445(2) 1 d P . 2
C31B C 0.0105(8) 0.4033(19) -0.1513(5) 0.075(4) Uani 0.445(2) 1 d P . 2
C32B C 0.0193(8) 0.5226(15) -0.1155(4) 0.071(3) Uani 0.445(2) 1 d P . 2
C33B C 0.0856(8) 0.5121(14) -0.0792(4) 0.068(3) Uani 0.445(2) 1 d P . 2
F11B F 0.1904(4) 0.1446(8) -0.1088(2) 0.091(2) Uani 0.445(2) 1 d P . 2
F12B F 0.0587(4) 0.1603(9) -0.1806(2) 0.092(2) Uani 0.445(2) 1 d P . 2
F13B F -0.0531(4) 0.4194(8) -0.1877(2) 0.0843(19) Uani 0.445(2) 1 d P . 2
F14B F -0.0426(4) 0.6448(10) -0.1180(3) 0.099(2) Uani 0.445(2) 1 d P . 2
F15B F 0.0857(5) 0.6245(10) -0.0446(2) 0.089(2) Uani 0.445(2) 1 d P . 2
C54 C 0.6085(13) 0.467(2) 0.4309(6) 0.121(6) Uani 0.445(2) 1 d P . 2
H22 H 0.6146 0.5471 0.4571 0.145 Uiso 0.445(2) 1 calc PR A 2
H23 H 0.6548 0.3823 0.4382 0.145 Uiso 0.445(2) 1 calc PR A 2
Cl1 Cl 0.6184(2) 0.5812(5) 0.38202(13) 0.1132(13) Uani 0.445(2) 1 d P . 2
Cl2 Cl 0.5094(2) 0.3610(5) 0.42343(14) 0.1117(13) Uani 0.445(2) 1 d P . 2
C55 C 0.3319(7) 0.1926(14) 0.4304(4) 0.075(3) Uani 0.445(2) 1 d P . 2
H24 H 0.3554 0.0880 0.4470 0.090 Uiso 0.445(2) 1 calc PR A 2
H25 H 0.2987 0.1577 0.3999 0.090 Uiso 0.445(2) 1 calc PR A 2
Cl3 Cl 0.26454(19) 0.2934(4) 0.46079(12) 0.0878(10) Uani 0.445(2) 1 d P . 2
Cl4 Cl 0.41456(19) 0.3220(4) 0.42298(13) 0.0966(11) Uani 0.445(2) 1 d P . 2
C28A C 0.1779(4) 0.5462(9) -0.0581(2) 0.087(3) Uani 0.555(2) 1 d PG A 1
C29A C 0.1386(5) 0.4828(10) -0.1009(3) 0.091(4) Uani 0.555(2) 1 d PG A 1
C30A C 0.0709(5) 0.5705(14) -0.1277(2) 0.091(3) Uani 0.555(2) 1 d PG A 1
C31A C 0.0424(4) 0.7217(13) -0.1117(3) 0.123(5) Uani 0.555(2) 1 d PG A 1
C32A C 0.0817(6) 0.7852(10) -0.0690(4) 0.125(4) Uani 0.555(2) 1 d PG A 1
C33A C 0.1494(5) 0.6974(10) -0.0422(2) 0.100(4) Uani 0.555(2) 1 d PG A 1
F11A F 0.1615(5) 0.3359(13) -0.1172(3) 0.100(2) Uani 0.555(2) 1 d P A 1
F12A F 0.0316(4) 0.5160(13) -0.1674(2) 0.130(3) Uani 0.555(2) 1 d P A 1
F13A F -0.0215(4) 0.8086(11) -0.1366(2) 0.136(3) Uani 0.555(2) 1 d P A 1
F14A F 0.0577(6) 0.9383(13) -0.0524(3) 0.158(3) Uani 0.555(2) 1 d P A 1
F15A F 0.1877(4) 0.7632(8) -0.0016(2) 0.118(2) Uani 0.555(2) 1 d P A 1
S1 S 0.56144(8) 0.78388(17) -0.00649(4) 0.0771(4) Uani 1 1 d . . .
C34 C 0.6376(3) 0.9555(7) 0.00796(19) 0.0853(16) Uani 1 1 d . B .
H7 H 0.6929 0.9171 0.0023 0.102 Uiso 1 1 calc R . .
H8 H 0.6184 1.0540 -0.0125 0.102 Uiso 1 1 calc R . .
C35 C 0.6494(3) 1.0130(7) 0.05719(19) 0.0903(16) Uani 1 1 d . . .
H9 H 0.5953 1.0556 0.0627 0.135 Uiso 1 1 calc R B .
H10 H 0.6918 1.1044 0.0632 0.135 Uiso 1 1 calc R . .
H11 H 0.6687 0.9164 0.0776 0.135 Uiso 1 1 calc R . .
S2A S 0.4642(6) 0.6425(14) 0.0647(4) 0.0674(15) Uani 0.527(19) 1 d P B 3
C36A C 0.4764(11) 0.739(3) 0.1251(7) 0.092(6) Uani 0.527(19) 1 d P B 3
H12 H 0.5028 0.6553 0.1486 0.111 Uiso 0.527(19) 1 calc PR B 3
H13 H 0.5129 0.8421 0.1281 0.111 Uiso 0.527(19) 1 calc PR B 3
C37A C 0.3949(9) 0.783(2) 0.1309(4) 0.102(5) Uani 0.527(19) 1 d P B 3
H14 H 0.3695 0.8661 0.1075 0.153 Uiso 0.527(19) 1 calc PR B 3
H15 H 0.3989 0.8321 0.1614 0.153 Uiso 0.527(19) 1 calc PR B 3
H16 H 0.3595 0.6798 0.1278 0.153 Uiso 0.527(19) 1 calc PR B 3
S2B S 0.4350(7) 0.6275(16) 0.0643(4) 0.0667(16) Uani 0.473(19) 1 d P B 4
C36B C 0.4400(12) 0.689(2) 0.1202(7) 0.074(6) Uani 0.473(19) 1 d P B 4
H17 H 0.3816 0.7113 0.1242 0.089 Uiso 0.473(19) 1 calc PR B 4
H18 H 0.4629 0.5929 0.1406 0.089 Uiso 0.473(19) 1 calc PR B 4
C37B C 0.4940(10) 0.848(2) 0.1360(6) 0.109(6) Uani 0.473(19) 1 d P B 4
H19 H 0.5530 0.8254 0.1343 0.163 Uiso 0.473(19) 1 calc PR B 4
H20 H 0.4913 0.8750 0.1677 0.163 Uiso 0.473(19) 1 calc PR B 4
H21 H 0.4722 0.9446 0.1161 0.163 Uiso 0.473(19) 1 calc PR B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C15A C1 N1 117.2(9) 3_665 .
C15A C1 C2 135.8(8) 3_665 .
N1 C1 C2 106.3(6) . .
C15A C1 C15B 24.5(8) 3_665 3_665
N1 C1 C15B 117.2(8) . 3_665
C2 C1 C15B 132.4(7) . 3_665
C3 C2 C1 107.9(5) . .
C3 C2 S1 122.0(4) . .
C1 C2 S1 129.8(5) . .
C2 C3 C4 108.2(5) . .
C2 C3 S2A 119.7(6) . .
C4 C3 S2A 131.4(6) . .
C2 C3 S2B 125.0(5) . .
C4 C3 S2B 126.8(6) . .
S2A C3 S2B 8.5(7) . .
N1 C4 C5 119.2(6) . .
N1 C4 C3 104.6(5) . .
C5 C4 C3 135.8(6) . .
C6 C5 C4 128.1(6) . .
C6 C5 C16 116.4(5) . .
C4 C5 C16 115.6(6) . .
N2 C6 C5 125.7(6) . .
N2 C6 C7 106.2(7) . .
C5 C6 C7 128.0(7) . .
C8 C7 C6 108.8(7) . .
C8 C7 H1 125.6 . .
C6 C7 H1 125.6 . .
C7 C8 C9 109.3(7) . .
C7 C8 H2 125.4 . .
C9 C8 H2 125.4 . .
C10 C9 C8 129.9(7) . .
C10 C9 N2 124.7(6) . .
C8 C9 N2 105.4(7) . .
C11A C10 C22A 129.8(11) . .
C11A C10 C9 119.5(9) . .
C22A C10 C9 106.8(8) . .
C11A C10 C11B 23.7(8) . .
C22A C10 C11B 117.8(11) . .
C9 C10 C11B 135.4(9) . .
C11A C10 C22B 117.8(9) . .
C22A C10 C22B 19.7(7) . .
C9 C10 C22B 122.4(7) . .
C11B C10 C22B 100.9(9) . .
C10 C11A C12A 120.2(13) . .
C10 C11A N3A 137.0(12) . .
C12A C11A N3A 101.0(12) . .
C11A C12A C13A 111.6(12) . .
C11A C12A H3 124.2 . .
C13A C12A H3 124.2 . .
C14A C13A C12A 106.3(12) . .
C14A C13A H4 126.9 . .
C12A C13A H4 126.9 . .
N3A C14A C13A 107.2(13) . .
N3A C14A C15A 125.0(13) . .
C13A C14A C15A 127.8(13) . .
C1 C15A C14A 132.2(12) 3_665 .
C1 C15A C28A 114.7(12) 3_665 .
C14A C15A C28A 113.1(13) . .
C14A N3A C11A 113.7(12) . .
C14A N3A H26 123.1 . .
C11A N3A H26 123.1 . .
N3B C11B C12B 102.7(16) . .
N3B C11B C10 121.0(15) . .
C12B C11B C10 136.1(13) . .
C13B C12B C11B 109.5(13) . .
C13B C12B H5 125.3 . .
C11B C12B H5 125.3 . .
C12B C13B C14B 108.8(13) . .
C12B C13B H6 125.6 . .
C14B C13B H6 125.6 . .
C15B C14B N3B 127.7(16) . .
C15B C14B C13B 128.6(15) . .
N3B C14B C13B 103.7(16) . .
C14B C15B C28B 116.0(13) . .
C14B C15B C1 123.5(12) . 3_665
C28B C15B C1 120.5(12) . 3_665
C11B N3B C14B 115.3(14) . .
C11B N3B H27 122.3 . .
C14B N3B H27 122.3 . .
C17 C16 C21 114.2(6) . .
C17 C16 C5 123.4(6) . .
C21 C16 C5 122.2(5) . .
F1 C17 C18 118.4(5) . .
F1 C17 C16 118.5(6) . .
C18 C17 C16 123.1(6) . .
C19 C18 F2 119.8(6) . .
C19 C18 C17 121.1(6) . .
F2 C18 C17 119.1(6) . .
F3 C19 C18 121.8(6) . .
F3 C19 C20 120.0(7) . .
C18 C19 C20 118.3(7) . .
F4 C20 C19 120.0(7) . .
F4 C20 C21 118.3(7) . .
C19 C20 C21 121.6(7) . .
F5 C21 C20 119.4(6) . .
F5 C21 C16 118.9(6) . .
C20 C21 C16 121.7(6) . .
C27A C22A C10 132(2) . .
C27A C22A C23A 110(2) . .
C10 C22A C23A 116.7(13) . .
F6A C23A C22A 119.5(12) . .
F6A C23A C24A 116.0(12) . .
C22A C23A C24A 124.5(13) . .
F7A C24A C25A 121.8(14) . .
F7A C24A C23A 121.2(13) . .
C25A C24A C23A 117.0(14) . .
F8A C25A C26A 128(3) . .
F8A C25A C24A 116(2) . .
C26A C25A C24A 116.2(18) . .
C27A C26A C25A 122(2) . .
C27A C26A F9A 124(2) . .
C25A C26A F9A 113(2) . .
C26A C27A C22A 130(3) . .
C26A C27A F10A 117.0(18) . .
C22A C27A F10A 113(3) . .
C23B C22B C27B 120.0 . .
C23B C22B C10 126.8(10) . .
C27B C22B C10 113.0(10) . .
F6B C23B C22B 122.5(10) . .
F6B C23B C24B 117.5(10) . .
C22B C23B C24B 120.0 . .
F7B C24B C23B 120.0(11) . .
F7B C24B C25B 120.0(11) . .
C23B C24B C25B 120.0 . .
F8B C25B C26B 119.1(18) . .
F8B C25B C24B 120.9(18) . .
C26B C25B C24B 120.0 . .
F9B C26B C27B 121.7(16) . .
F9B C26B C25B 118.2(16) . .
C27B C26B C25B 120.0 . .
F10B C27B C26B 117.1(17) . .
F10B C27B C22B 122.9(17) . .
C26B C27B C22B 120.0 . .
C1 N1 C4 112.9(5) . .
C1 N1 H28 123.6 . .
C4 N1 H28 123.6 . .
C6 N2 C9 110.3(5) . .
C6 N2 H29 124.9 . .
C9 N2 H29 124.9 . .
C29B C28B C33B 111.7(13) . .
C29B C28B C15B 124.2(14) . .
C33B C28B C15B 124.0(11) . .
F11B C29B C30B 117.5(18) . .
F11B C29B C28B 115.3(17) . .
C30B C29B C28B 125.0(18) . .
F12B C30B C31B 119.7(10) . .
F12B C30B C29B 120.3(13) . .
C31B C30B C29B 119.4(13) . .
F13B C31B C30B 121.7(12) . .
F13B C31B C32B 119.5(12) . .
C30B C31B C32B 118.8(11) . .
C33B C32B F14B 121.9(11) . .
C33B C32B C31B 120.2(11) . .
F14B C32B C31B 117.9(11) . .
C32B C33B F15B 116.3(11) . .
C32B C33B C28B 123.9(11) . .
F15B C33B C28B 119.5(9) . .
C29B F11B Cl1 101.1(9) . 4_565
Cl1 C54 Cl2 112.1(10) . .
Cl1 C54 H22 109.2 . .
Cl2 C54 H22 109.2 . .
Cl1 C54 H23 109.2 . .
Cl2 C54 H23 109.2 . .
H22 C54 H23 107.9 . .
C54 Cl1 F11B 66.9(8) . 4_666
Cl4 Cl2 C54 161.9(8) . .
Cl4 C55 Cl3 112.6(6) . .
Cl4 C55 H24 109.1 . .
Cl3 C55 H24 109.1 . .
Cl4 C55 H25 109.1 . .
Cl3 C55 H25 109.1 . .
H24 C55 H25 107.8 . .
Cl2 Cl4 C55 154.0(5) . .
C29A C28A C33A 120.0 . .
C29A C28A C15A 119.6(8) . .
C33A C28A C15A 120.4(8) . .
F11A C29A C28A 122.4(7) . .
F11A C29A C30A 117.6(7) . .
C28A C29A C30A 120.0 . .
F12A C30A C29A 122.4(8) . .
F12A C30A C31A 117.6(8) . .
C29A C30A C31A 120.0 . .
F13A C31A C32A 118.6(9) . .
F13A C31A C30A 121.4(9) . .
C32A C31A C30A 120.0 . .
F14A C32A C31A 122.0(8) . .
F14A C32A C33A 117.9(8) . .
C31A C32A C33A 120.0 . .
F15A C33A C32A 119.0(6) . .
F15A C33A C28A 121.0(6) . .
C32A C33A C28A 120.0 . .
C2 S1 C34 102.8(3) . .
C35 C34 S1 113.1(4) . .
C35 C34 H7 109.0 . .
S1 C34 H7 109.0 . .
C35 C34 H8 109.0 . .
S1 C34 H8 109.0 . .
H7 C34 H8 107.8 . .
C34 C35 H9 109.5 . .
C34 C35 H10 109.5 . .
H9 C35 H10 109.5 . .
C34 C35 H11 109.5 . .
H9 C35 H11 109.5 . .
H10 C35 H11 109.5 . .
C3 S2A C36A 103.5(8) . .
C37A C36A S2A 107.4(13) . .
C37A C36A H12 110.2 . .
S2A C36A H12 110.2 . .
C37A C36A H13 110.2 . .
S2A C36A H13 110.2 . .
H12 C36A H13 108.5 . .
C36B S2B C3 102.2(9) . .
C37B C36B S2B 115.6(16) . .
C37B C36B H17 108.4 . .
S2B C36B H17 108.4 . .
C37B C36B H18 108.4 . .
S2B C36B H18 108.4 . .
H17 C36B H18 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C15A 1.240(16) 3_665
C1 N1 1.372(7) .
C1 C2 1.410(8) .
C1 C15B 1.688(15) 3_665
C2 C3 1.403(7) .
C2 S1 1.748(5) .
C3 C4 1.442(7) .
C3 S2A 1.553(12) .
C3 S2B 1.961(12) .
C4 N1 1.375(7) .
C4 C5 1.416(8) .
C5 C6 1.402(8) .
C5 C16 1.483(8) .
C6 N2 1.370(7) .
C6 C7 1.417(8) .
C7 C8 1.358(8) .
C7 H1 0.9500 .
C8 C9 1.405(8) .
C8 H2 0.9500 .
C9 C10 1.380(9) .
C9 N2 1.409(8) .
C10 C11A 1.290(14) .
C10 C22A 1.361(19) .
C10 C11B 1.500(19) .
C10 C22B 1.693(12) .
C11A C12A 1.364(18) .
C11A N3A 1.403(18) .
C12A C13A 1.410(18) .
C12A H3 0.9500 .
C13A C14A 1.346(17) .
C13A H4 0.9500 .
C14A N3A 1.333(19) .
C14A C15A 1.43(2) .
C15A C1 1.240(16) 3_665
C15A C28A 1.535(15) .
N3A H26 0.8800 .
C11B N3B 1.35(3) .
C11B C12B 1.49(2) .
C12B C13B 1.375(19) .
C12B H5 0.9500 .
C13B C14B 1.444(19) .
C13B H6 0.9500 .
C14B C15B 1.37(2) .
C14B N3B 1.41(3) .
C15B C28B 1.433(19) .
C15B C1 1.688(15) 3_665
N3B H27 0.8800 .
C16 C17 1.397(7) .
C16 C21 1.408(8) .
C17 F1 1.336(6) .
C17 C18 1.370(8) .
C18 C19 1.348(8) .
C18 F2 1.351(6) .
C19 F3 1.336(7) .
C19 C20 1.367(9) .
C20 F4 1.356(7) .
C20 C21 1.373(8) .
C21 F5 1.333(6) .
C22A C27A 1.33(2) .
C22A C23A 1.402(19) .
C23A F6A 1.343(13) .
C23A C24A 1.421(18) .
C24A F7A 1.299(16) .
C24A C25A 1.41(3) .
C25A F8A 1.33(3) .
C25A C26A 1.34(3) .
C26A C27A 1.28(4) .
C26A F9A 1.43(2) .
C27A F10A 1.44(4) .
C22B C23B 1.3900 .
C22B C27B 1.3900 .
C23B F6B 1.340(12) .
C23B C24B 1.3900 .
C24B F7B 1.378(14) .
C24B C25B 1.3900 .
C25B F8B 1.30(3) .
C25B C26B 1.3900 .
C26B F9B 1.29(2) .
C26B C27B 1.3900 .
C27B F10B 1.29(3) .
N1 H28 0.8800 .
N2 H29 0.8800 .
C28B C29B 1.40(2) .
C28B C33B 1.410(15) .
C29B F11B 1.34(2) .
C29B C30B 1.38(2) .
C30B F12B 1.319(11) .
C30B C31B 1.338(16) .
C31B F13B 1.331(13) .
C31B C32B 1.402(17) .
C32B C33B 1.353(15) .
C32B F14B 1.374(12) .
C33B F15B 1.357(12) .
F11B Cl1 2.100(8) 4_565
C54 Cl1 1.744(16) .
C54 Cl2 1.775(18) .
C54 H22 0.9900 .
C54 H23 0.9900 .
Cl1 F11B 2.100(8) 4_666
Cl2 Cl4 1.558(5) .
C55 Cl4 1.725(11) .
C55 Cl3 1.747(12) .
C55 H24 0.9900 .
C55 H25 0.9900 .
C28A C29A 1.3900 .
C28A C33A 1.3900 .
C29A F11A 1.330(10) .
C29A C30A 1.3900 .
C30A F12A 1.291(9) .
C30A C31A 1.3900 .
C31A F13A 1.323(8) .
C31A C32A 1.3900 .
C32A F14A 1.384(10) .
C32A C33A 1.3900 .
C33A F15A 1.338(9) .
S1 C34 1.809(5) .
C34 C35 1.509(7) .
C34 H7 0.9900 .
C34 H8 0.9900 .
C35 H9 0.9800 .
C35 H10 0.9800 .
C35 H11 0.9800 .
S2A C36A 1.93(2) .
C36A C37A 1.40(2) .
C36A H12 0.9900 .
C36A H13 0.9900 .
C37A H14 0.9800 .
C37A H15 0.9800 .
C37A H16 0.9800 .
S2B C36B 1.72(2) .
C36B C37B 1.53(2) .
C36B H17 0.9900 .
C36B H18 0.9900 .
C37B H19 0.9800 .
C37B H20 0.9800 .
C37B H21 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
C15A C1 C2 C3 168.9(12) 3_665 .
N1 C1 C2 C3 -1.2(6) . .
C15B C1 C2 C3 -157.0(8) 3_665 .
C15A C1 C2 S1 -17.2(14) 3_665 .
N1 C1 C2 S1 172.7(4) . .
C15B C1 C2 S1 16.9(11) 3_665 .
C1 C2 C3 C4 -0.4(6) . .
S1 C2 C3 C4 -174.9(4) . .
C1 C2 C3 S2A 171.1(6) . .
S1 C2 C3 S2A -3.4(8) . .
C1 C2 C3 S2B 178.9(6) . .
S1 C2 C3 S2B 4.4(8) . .
C2 C3 C4 N1 1.8(6) . .
S2A C3 C4 N1 -168.3(7) . .
S2B C3 C4 N1 -177.5(6) . .
C2 C3 C4 C5 174.1(6) . .
S2A C3 C4 C5 4.0(11) . .
S2B C3 C4 C5 -5.2(10) . .
N1 C4 C5 C6 -164.6(5) . .
C3 C4 C5 C6 24.0(10) . .
N1 C4 C5 C16 15.9(7) . .
C3 C4 C5 C16 -155.6(6) . .
C4 C5 C6 N2 16.7(9) . .
C16 C5 C6 N2 -163.7(5) . .
C4 C5 C6 C7 -158.6(6) . .
C16 C5 C6 C7 21.0(9) . .
N2 C6 C7 C8 -2.4(7) . .
C5 C6 C7 C8 173.6(6) . .
C6 C7 C8 C9 1.5(7) . .
C7 C8 C9 C10 -178.0(6) . .
C7 C8 C9 N2 -0.1(7) . .
C8 C9 C10 C11A 163.4(9) . .
N2 C9 C10 C11A -14.1(12) . .
C8 C9 C10 C22A 3.4(12) . .
N2 C9 C10 C22A -174.1(9) . .
C8 C9 C10 C11B -174.3(9) . .
N2 C9 C10 C11B 8.2(13) . .
C8 C9 C10 C22B -9.8(12) . .
N2 C9 C10 C22B 172.7(8) . .
C22A C10 C11A C12A -31(2) . .
C9 C10 C11A C12A 174.7(12) . .
C11B C10 C11A C12A 36(2) . .
C22B C10 C11A C12A -11.8(19) . .
C22A C10 C11A N3A 168.4(16) . .
C9 C10 C11A N3A 14(2) . .
C11B C10 C11A N3A -125(4) . .
C22B C10 C11A N3A -172.9(16) . .
C10 C11A C12A C13A -171.7(13) . .
N3A C11A C12A C13A -4.8(18) . .
C11A C12A C13A C14A 3(2) . .
C12A C13A C14A N3A 0.7(18) . .
C12A C13A C14A C15A 178.1(15) . .
N3A C14A C15A C1 26(3) . 3_665
C13A C14A C15A C1 -151.0(16) . 3_665
N3A C14A C15A C28A -152.6(12) . .
C13A C14A C15A C28A 30(2) . .
C13A C14A N3A C11A -3.9(17) . .
C15A C14A N3A C11A 178.6(14) . .
C10 C11A N3A C14A 168.8(16) . .
C12A C11A N3A C14A 5.4(17) . .
C11A C10 C11B N3B 34(2) . .
C22A C10 C11B N3B 160.8(15) . .
C9 C10 C11B N3B -22(2) . .
C22B C10 C11B N3B 171.6(14) . .
C11A C10 C11B C12B -140(4) . .
C22A C10 C11B C12B -13(2) . .
C9 C10 C11B C12B 164.7(13) . .
C22B C10 C11B C12B -2.1(18) . .
N3B C11B C12B C13B 1.3(17) . .
C10 C11B C12B C13B 175.7(15) . .
C11B C12B C13B C14B 0.3(17) . .
C12B C13B C14B C15B 178.6(17) . .
C12B C13B C14B N3B -1.8(17) . .
N3B C14B C15B C28B -172.9(16) . .
C13B C14B C15B C28B 7(2) . .
N3B C14B C15B C1 7(3) . 3_665
C13B C14B C15B C1 -173.2(13) . 3_665
C12B C11B N3B C14B -2.6(19) . .
C10 C11B N3B C14B -178.1(13) . .
C15B C14B N3B C11B -177.5(16) . .
C13B C14B N3B C11B 2.8(19) . .
C6 C5 C16 C17 61.4(7) . .
C4 C5 C16 C17 -119.0(6) . .
C6 C5 C16 C21 -123.9(6) . .
C4 C5 C16 C21 55.8(7) . .
C21 C16 C17 F1 -178.8(5) . .
C5 C16 C17 F1 -3.6(8) . .
C21 C16 C17 C18 -0.3(8) . .
C5 C16 C17 C18 174.9(6) . .
F1 C17 C18 C19 179.3(5) . .
C16 C17 C18 C19 0.8(9) . .
F1 C17 C18 F2 -1.0(8) . .
C16 C17 C18 F2 -179.5(5) . .
F2 C18 C19 F3 -0.3(9) . .
C17 C18 C19 F3 179.3(5) . .
F2 C18 C19 C20 179.5(5) . .
C17 C18 C19 C20 -0.8(9) . .
F3 C19 C20 F4 -1.8(9) . .
C18 C19 C20 F4 178.3(5) . .
F3 C19 C20 C21 -179.8(5) . .
C18 C19 C20 C21 0.3(9) . .
F4 C20 C21 F5 -0.2(9) . .
C19 C20 C21 F5 177.8(5) . .
F4 C20 C21 C16 -177.8(5) . .
C19 C20 C21 C16 0.2(10) . .
C17 C16 C21 F5 -177.9(5) . .
C5 C16 C21 F5 6.9(9) . .
C17 C16 C21 C20 -0.2(8) . .
C5 C16 C21 C20 -175.5(6) . .
C11A C10 C22A C27A -57(3) . .
C9 C10 C22A C27A 100(2) . .
C11B C10 C22A C27A -82(2) . .
C22B C10 C22A C27A -115(4) . .
C11A C10 C22A C23A 105.9(15) . .
C9 C10 C22A C23A -97.0(11) . .
C11B C10 C22A C23A 81.2(14) . .
C22B C10 C22A C23A 48(3) . .
C27A C22A C23A F6A 179.0(15) . .
C10 C22A C23A F6A 12.2(16) . .
C27A C22A C23A C24A 0.6(19) . .
C10 C22A C23A C24A -166.2(11) . .
F6A C23A C24A F7A 0.9(16) . .
C22A C23A C24A F7A 179.4(11) . .
F6A C23A C24A C25A 179.2(14) . .
C22A C23A C24A C25A -2.3(19) . .
F7A C24A C25A F8A -1(3) . .
C23A C24A C25A F8A -179.1(18) . .
F7A C24A C25A C26A 176.9(17) . .
C23A C24A C25A C26A -1(3) . .
F8A C25A C26A C27A -175(3) . .
C24A C25A C26A C27A 7(3) . .
F8A C25A C26A F9A -6(4) . .
C24A C25A C26A F9A 177.1(16) . .
C25A C26A C27A C22A -10(4) . .
F9A C26A C27A C22A -179(2) . .
C25A C26A C27A F10A 175(2) . .
F9A C26A C27A F10A 6(3) . .
C10 C22A C27A C26A 170(2) . .
C23A C22A C27A C26A 6(3) . .
C10 C22A C27A F10A -15(3) . .
C23A C22A C27A F10A -179.1(17) . .
C11A C10 C22B C23B 88.8(13) . .
C22A C10 C22B C23B -138(4) . .
C9 C10 C22B C23B -98.0(10) . .
C11B C10 C22B C23B 71.0(11) . .
C11A C10 C22B C27B -97.0(11) . .
C22A C10 C22B C27B 36(3) . .
C9 C10 C22B C27B 76.2(9) . .
C11B C10 C22B C27B -114.7(9) . .
C27B C22B C23B F6B 179.1(12) . .
C10 C22B C23B F6B -7.0(13) . .
C27B C22B C23B C24B 0.0 . .
C10 C22B C23B C24B 173.9(12) . .
F6B C23B C24B F7B 1.5(13) . .
C22B C23B C24B F7B -179.3(12) . .
F6B C23B C24B C25B -179.2(11) . .
C22B C23B C24B C25B 0.0 . .
F7B C24B C25B F8B 2(2) . .
C23B C24B C25B F8B -177(2) . .
F7B C24B C25B C26B 179.3(12) . .
C23B C24B C25B C26B 0.0 . .
F8B C25B C26B F9B 1(2) . .
C24B C25B C26B F9B -176.0(16) . .
F8B C25B C26B C27B 177(2) . .
C24B C25B C26B C27B 0.0 . .
F9B C26B C27B F10B -5.5(18) . .
C25B C26B C27B F10B 178.6(17) . .
F9B C26B C27B C22B 175.9(16) . .
C25B C26B C27B C22B 0.0 . .
C23B C22B C27B F10B -178.5(18) . .
C10 C22B C27B F10B 6.8(16) . .
C23B C22B C27B C26B 0.0 . .
C10 C22B C27B C26B -174.7(10) . .
C15A C1 N1 C4 -169.8(9) 3_665 .
C2 C1 N1 C4 2.5(6) . .
C15B C1 N1 C4 162.6(7) 3_665 .
C5 C4 N1 C1 -176.5(5) . .
C3 C4 N1 C1 -2.7(6) . .
C5 C6 N2 C9 -173.7(5) . .
C7 C6 N2 C9 2.4(6) . .
C10 C9 N2 C6 176.5(6) . .
C8 C9 N2 C6 -1.5(6) . .
C14B C15B C28B C29B -102.5(18) . .
C1 C15B C28B C29B 77.4(19) 3_665 .
C14B C15B C28B C33B 78.9(19) . .
C1 C15B C28B C33B -101.3(15) 3_665 .
C33B C28B C29B F11B 173.6(12) . .
C15B C28B C29B F11B -5(2) . .
C33B C28B C29B C30B 11(2) . .
C15B C28B C29B C30B -167.6(14) . .
F11B C29B C30B F12B 14(2) . .
C28B C29B C30B F12B 176.3(13) . .
F11B C29B C30B C31B -174.4(12) . .
C28B C29B C30B C31B -12(2) . .
F12B C30B C31B F13B -5.0(19) . .
C29B C30B C31B F13B -176.4(12) . .
F12B C30B C31B C32B 176.9(12) . .
C29B C30B C31B C32B 5(2) . .
F13B C31B C32B C33B -177.2(12) . .
C30B C31B C32B C33B 1(2) . .
F13B C31B C32B F14B 5(2) . .
C30B C31B C32B F14B -176.8(11) . .
F14B C32B C33B F15B 2.6(19) . .
C31B C32B C33B F15B -175.1(12) . .
F14B C32B C33B C28B 176.3(12) . .
C31B C32B C33B C28B -1(2) . .
C29B C28B C33B C32B -4(2) . .
C15B C28B C33B C32B 174.6(13) . .
C29B C28B C33B F15B 169.2(12) . .
C15B C28B C33B F15B -12(2) . .
C30B C29B F11B Cl1 -62.7(14) . 4_565
C28B C29B F11B Cl1 133.5(13) . 4_565
Cl2 C54 Cl1 F11B -105.4(12) . 4_666
Cl1 C54 Cl2 Cl4 -90(2) . .
C54 Cl2 Cl4 C55 -141(2) . .
Cl3 C55 Cl4 Cl2 133.8(8) . .
C1 C15A C28A C29A 63.1(12) 3_665 .
C14A C15A C28A C29A -118.1(11) . .
C1 C15A C28A C33A -115.4(11) 3_665 .
C14A C15A C28A C33A 63.4(13) . .
C33A C28A C29A F11A -177.7(9) . .
C15A C28A C29A F11A 3.8(11) . .
C33A C28A C29A C30A 0.0 . .
C15A C28A C29A C30A -178.5(9) . .
F11A C29A C30A F12A -1.3(9) . .
C28A C29A C30A F12A -179.1(9) . .
F11A C29A C30A C31A 177.8(8) . .
C28A C29A C30A C31A 0.0 . .
F12A C30A C31A F13A -1.2(9) . .
C29A C30A C31A F13A 179.6(8) . .
F12A C30A C31A C32A 179.2(9) . .
C29A C30A C31A C32A 0.0 . .
F13A C31A C32A F14A -2.1(10) . .
C30A C31A C32A F14A 177.5(10) . .
F13A C31A C32A C33A -179.6(8) . .
C30A C31A C32A C33A 0.0 . .
F14A C32A C33A F15A 0.6(9) . .
C31A C32A C33A F15A 178.2(8) . .
F14A C32A C33A C28A -177.6(10) . .
C31A C32A C33A C28A 0.0 . .
C29A C28A C33A F15A -178.2(8) . .
C15A C28A C33A F15A 0.3(11) . .
C29A C28A C33A C32A 0.0 . .
C15A C28A C33A C32A 178.4(9) . .
C3 C2 S1 C34 121.1(5) . .
C1 C2 S1 C34 -52.1(6) . .
C2 S1 C34 C35 -55.1(4) . .
C2 C3 S2A C36A -117.8(9) . .
C4 C3 S2A C36A 51.4(11) . .
S2B C3 S2A C36A 111(5) . .
C3 S2A C36A C37A -168.9(12) . .
C2 C3 S2B C36B -127.9(8) . .
C4 C3 S2B C36B 51.3(10) . .
S2A C3 S2B C36B -75(5) . .
C3 S2B C36B C37B 64.2(15) . .
