#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:29:19 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270469 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060912.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_7060912
loop_
_publ_author_name
'Rahman, Shofiur'
'Tomiyasu, Hirotsugu'
'Wang, Chuan-Zeng'
'Georghiou, Paris E.'
'Alodhayb, Abdullah'
'Carpenter-Warren, Cameron L.'
'Elsegood, Mark R. J.'
'Teat, Simon J.'
'Redshaw, Carl'
'Yamato, Takehiko'
_publ_section_title
;
 Allosteric binding properties of a 1,3-alternate thiacalix[4]arene-based
 receptor having phenylthiourea and 2-pyridylmethyl moieties on opposite
 faces
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19235
_journal_page_last               19243
_journal_paper_doi               10.1039/D1NJ02991F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'C70 H78 N6 O4 S6, C57 H67 N4 O4 S4 1+, Cl 1-, C1 H1 Cl3'
_chemical_formula_sum            'C128 H146 Cl4 N10 O8 S10'
_chemical_formula_weight         2414.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.9078(10)
_cell_length_b                   27.1717(11)
_cell_length_c                   34.4369(13)
_cell_measurement_reflns_used    9376
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.866
_cell_measurement_theta_min      2.257
_cell_volume                     25177.9(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            218318
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         27.942
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'ALS Station 11.3.1'
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2012/1, Sheldrick, G.M., (2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             10208
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/acetonitrile'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1520
_refine_ls_number_reflns         23240
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0513
_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)+(0.0677P)²+37.4913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17514
_reflns_number_total             23240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02991f2.cif
_cod_data_source_block           5a
_cod_depositor_comments          'Adding full bibliography for 7060912.cif.'
_cod_database_code               7060912
_shelx_shelxl_version_number     2018/3
_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   0.942
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.60434(7) 0.53531(7) 0.68343(5) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.64245(9) 0.56271(10) 0.66756(7) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.67383(10) 0.54188(10) 0.63942(8) 0.0274(6) Uani 1 1 d . . . . .
C3 C 0.71323(10) 0.56901(11) 0.62478(8) 0.0290(6) Uani 1 1 d . . . . .
H3A H 0.733837 0.554820 0.605378 0.035 Uiso 1 1 calc R U . . .
C4 C 0.72343(10) 0.61652(11) 0.63773(8) 0.0279(6) Uani 1 1 d . . . . .
C5 C 0.69043(10) 0.63765(10) 0.66390(8) 0.0270(6) Uani 1 1 d . . . . .
H5A H 0.695178 0.670864 0.671675 0.032 Uiso 1 1 calc R U . . .
C6 C 0.65043(9) 0.61109(10) 0.67902(7) 0.0261(6) Uani 1 1 d . . . . .
S1 S 0.62001(2) 0.64046(3) 0.71827(2) 0.03092(16) Uani 1 1 d . . . . .
C7 C 0.77017(11) 0.64318(11) 0.62332(8) 0.0336(6) Uani 1 1 d . . . . .
C8 C 0.81570(12) 0.61099(15) 0.63209(12) 0.0554(10) Uani 1 1 d . . . . .
H8A H 0.846062 0.629225 0.625757 0.083 Uiso 1 1 calc R U . . .
H8B H 0.814195 0.580926 0.616415 0.083 Uiso 1 1 calc R U . . .
H8C H 0.815917 0.602273 0.659706 0.083 Uiso 1 1 calc R U . . .
C9 C 0.76589(14) 0.65096(13) 0.57938(9) 0.0460(8) Uani 1 1 d . . . . .
H9A H 0.736115 0.670434 0.573692 0.069 Uiso 1 1 calc R U . . .
H9B H 0.763458 0.618955 0.566393 0.069 Uiso 1 1 calc R U . . .
H9C H 0.795363 0.668455 0.569952 0.069 Uiso 1 1 calc R U . . .
C10 C 0.77787(13) 0.69219(13) 0.64383(10) 0.0466(8) Uani 1 1 d . . . . .
H10A H 0.808828 0.707275 0.634722 0.070 Uiso 1 1 calc R U . . .
H10B H 0.779822 0.686741 0.671916 0.070 Uiso 1 1 calc R U . . .
H10C H 0.749910 0.714113 0.638050 0.070 Uiso 1 1 calc R U . . .
O2 O 0.54371(7) 0.63972(7) 0.65248(5) 0.0299(4) Uani 1 1 d . . . . .
C11 C 0.52458(10) 0.62823(10) 0.68839(7) 0.0257(6) Uani 1 1 d . . . . .
C12 C 0.55677(10) 0.62252(10) 0.71978(7) 0.0257(5) Uani 1 1 d . . . . .
C13 C 0.53866(10) 0.60971(11) 0.75635(7) 0.0285(6) Uani 1 1 d . . . . .
H13 H 0.561342 0.606127 0.777300 0.034 Uiso 1 1 calc R U . . .
C14 C 0.48824(10) 0.60205(11) 0.76295(7) 0.0285(6) Uani 1 1 d . . . . .
C15 C 0.45683(10) 0.60646(11) 0.73140(7) 0.0284(6) Uani 1 1 d . . . . .
H15 H 0.422307 0.600700 0.734966 0.034 Uiso 1 1 calc R U . . .
C16 C 0.47406(10) 0.61910(10) 0.69441(7) 0.0265(6) Uani 1 1 d . . . . .
S2 S 0.42693(2) 0.62805(3) 0.65921(2) 0.03070(16) Uani 1 1 d . . . . .
C17 C 0.46847(11) 0.59163(12) 0.80403(8) 0.0351(7) Uani 1 1 d . . . . .
C18 C 0.46665(18) 0.64101(15) 0.82549(10) 0.0621(11) Uani 1 1 d . . . . .
H18A H 0.455116 0.635715 0.852160 0.093 Uiso 1 1 calc R U . . .
H18B H 0.443721 0.663281 0.812070 0.093 Uiso 1 1 calc R U . . .
H18C H 0.499944 0.655620 0.825967 0.093 Uiso 1 1 calc R U . . .
C19 C 0.50293(12) 0.55701(13) 0.82622(9) 0.0428(8) Uani 1 1 d . . . . .
H19A H 0.489806 0.551674 0.852428 0.064 Uiso 1 1 calc R U . . .
H19B H 0.536132 0.571671 0.827926 0.064 Uiso 1 1 calc R U . . .
H19C H 0.504981 0.525440 0.812546 0.064 Uiso 1 1 calc R U . . .
C20 C 0.41721(12) 0.56808(18) 0.80315(10) 0.0609(11) Uani 1 1 d . . . . .
H20A H 0.418574 0.537507 0.788088 0.091 Uiso 1 1 calc R U . . .
H20B H 0.393528 0.590794 0.791057 0.091 Uiso 1 1 calc R U . . .
H20C H 0.406500 0.560763 0.829728 0.091 Uiso 1 1 calc R U . . .
O3 O 0.47036(7) 0.52283(8) 0.64529(5) 0.0326(4) Uani 1 1 d . . . . .
C21 C 0.46276(10) 0.55181(11) 0.61300(7) 0.0282(6) Uani 1 1 d . . . . .
C22 C 0.44783(10) 0.60052(11) 0.61552(7) 0.0281(6) Uani 1 1 d . . . . .
C23 C 0.44236(10) 0.62914(11) 0.58197(8) 0.0287(6) Uani 1 1 d . . . . .
H23 H 0.431693 0.662330 0.584350 0.034 Uiso 1 1 calc R U . . .
C24 C 0.45218(9) 0.61014(11) 0.54522(7) 0.0276(6) Uani 1 1 d . . . . .
C25 C 0.46781(10) 0.56119(11) 0.54321(7) 0.0288(6) Uani 1 1 d . . . . .
H25 H 0.475513 0.547331 0.518604 0.035 Uiso 1 1 calc R U . . .
C26 C 0.47237(10) 0.53226(10) 0.57627(8) 0.0280(6) Uani 1 1 d . . . . .
S3 S 0.48178(3) 0.46826(3) 0.56930(2) 0.03233(16) Uani 1 1 d . . . . .
C27 C 0.44709(10) 0.64073(11) 0.50802(7) 0.0292(6) Uani 1 1 d . . . . .
C28 C 0.42423(12) 0.69121(11) 0.51570(9) 0.0397(7) Uani 1 1 d . . . . .
H28A H 0.392160 0.687142 0.528803 0.059 Uiso 1 1 calc R U . . .
H28B H 0.419263 0.708416 0.490996 0.059 Uiso 1 1 calc R U . . .
H28C H 0.446591 0.710474 0.532239 0.059 Uiso 1 1 calc R U . . .
C29 C 0.49864(11) 0.64803(13) 0.49004(9) 0.0406(7) Uani 1 1 d . . . . .
H29A H 0.519369 0.667415 0.507747 0.061 Uiso 1 1 calc R U . . .
H29B H 0.495371 0.665456 0.465254 0.061 Uiso 1 1 calc R U . . .
H29C H 0.514158 0.615887 0.485611 0.061 Uiso 1 1 calc R U . . .
C30 C 0.41362(11) 0.61325(12) 0.47909(8) 0.0339(6) Uani 1 1 d . . . . .
H30A H 0.427854 0.580789 0.473598 0.051 Uiso 1 1 calc R U . . .
H30B H 0.411274 0.632164 0.454928 0.051 Uiso 1 1 calc R U . . .
H30C H 0.380377 0.609266 0.490288 0.051 Uiso 1 1 calc R U . . .
O4 O 0.58062(7) 0.52225(7) 0.58862(5) 0.0291(4) Uani 1 1 d . . . . .
C31 C 0.57528(10) 0.47583(10) 0.60389(7) 0.0274(6) Uani 1 1 d . . . . .
C32 C 0.61392(10) 0.45472(10) 0.62495(8) 0.0295(6) Uani 1 1 d . . . . .
C33 C 0.60819(11) 0.40873(10) 0.64252(8) 0.0312(6) Uani 1 1 d . . . . .
H33 H 0.635116 0.395017 0.656709 0.037 Uiso 1 1 calc R U . . .
C34 C 0.56376(11) 0.38251(10) 0.63966(8) 0.0320(6) Uani 1 1 d . . . . .
C35 C 0.52539(11) 0.40441(11) 0.61842(8) 0.0311(6) Uani 1 1 d . . . . .
H35 H 0.494655 0.387465 0.616038 0.037 Uiso 1 1 calc R U . . .
C36 C 0.53058(10) 0.45005(10) 0.60069(7) 0.0282(6) Uani 1 1 d . . . . .
S4 S 0.67478(3) 0.47913(3) 0.62534(2) 0.03714(18) Uani 1 1 d . . . . .
C37 C 0.55627(12) 0.33207(11) 0.65891(9) 0.0382(7) Uani 1 1 d . . . . .
C38 C 0.51170(14) 0.33450(13) 0.68669(10) 0.0499(9) Uani 1 1 d . . . . .
H38A H 0.505283 0.301700 0.697410 0.075 Uiso 1 1 calc R U . . .
H38B H 0.482307 0.345908 0.672499 0.075 Uiso 1 1 calc R U . . .
H38C H 0.519070 0.357435 0.707878 0.075 Uiso 1 1 calc R U . . .
C39 C 0.60165(15) 0.31561(13) 0.68202(11) 0.0536(9) Uani 1 1 d . . . . .
H39A H 0.608219 0.339328 0.702828 0.080 Uiso 1 1 calc R U . . .
H39B H 0.630540 0.313804 0.664751 0.080 Uiso 1 1 calc R U . . .
H39C H 0.595346 0.283102 0.693326 0.080 Uiso 1 1 calc R U . . .
C40 C 0.54593(14) 0.29386(12) 0.62729(10) 0.0481(8) Uani 1 1 d . . . . .
H40A H 0.574565 0.291818 0.609782 0.072 Uiso 1 1 calc R U . . .
H40B H 0.516403 0.303626 0.612513 0.072 Uiso 1 1 calc R U . . .
H40C H 0.540189 0.261677 0.639321 0.072 Uiso 1 1 calc R U . . .
C41 C 0.62084(11) 0.50643(12) 0.71557(8) 0.0355(7) Uani 1 1 d . . . . .
H41A H 0.631654 0.528034 0.737121 0.043 Uiso 1 1 calc R U . . .
H41B H 0.649216 0.485438 0.707785 0.043 Uiso 1 1 calc R U . . .
C42 C 0.57761(11) 0.47498(11) 0.72820(8) 0.0340(6) Uani 1 1 d . . . . .
H42A H 0.552324 0.495474 0.741414 0.041 Uiso 1 1 calc R U . . .
H42B H 0.561953 0.459228 0.705340 0.041 Uiso 1 1 calc R U . . .
N1 N 0.59635(10) 0.43779(10) 0.75451(7) 0.0374(6) Uani 1 1 d . . . . .
H1 H 0.6266(14) 0.4303(13) 0.7526(10) 0.045 Uiso 1 1 d . U . . .
C43 C 0.56770(11) 0.41052(11) 0.77804(8) 0.0338(6) Uani 1 1 d . . . . .
S5 S 0.50656(3) 0.41908(3) 0.78216(2) 0.0432(2) Uani 1 1 d . . . . .
N2 N 0.59361(10) 0.37500(10) 0.79700(8) 0.0395(6) Uani 1 1 d . . . . .
H2 H 0.6247(14) 0.3714(13) 0.7916(10) 0.047 Uiso 1 1 d . U . . .
C44 C 0.57741(12) 0.34580(12) 0.82888(9) 0.0420(8) Uani 1 1 d . . . . .
C45 C 0.59336(15) 0.29767(13) 0.83034(12) 0.0554(9) Uani 1 1 d . . . . .
H45 H 0.612553 0.284257 0.809743 0.067 Uiso 1 1 calc R U . . .
C46 C 0.58097(19) 0.26889(16) 0.86241(15) 0.0760(15) Uani 1 1 d . . . . .
H46 H 0.592298 0.235827 0.863790 0.091 Uiso 1 1 calc R U . . .
C47 C 0.55293(19) 0.2875(2) 0.89169(14) 0.0784(16) Uani 1 1 d . . . . .
H47 H 0.544302 0.267391 0.913215 0.094 Uiso 1 1 calc R U . . .
C48 C 0.53722(15) 0.3350(2) 0.89014(11) 0.0685(13) Uani 1 1 d . . . . .
H48 H 0.517598 0.347910 0.910700 0.082 Uiso 1 1 calc R U . . .
C49 C 0.54948(13) 0.36501(15) 0.85893(9) 0.0494(9) Uani 1 1 d . . . . .
H49 H 0.538779 0.398315 0.858242 0.059 Uiso 1 1 calc R U . . .
C50 C 0.42710(12) 0.50452(13) 0.66421(10) 0.0436(8) Uani 1 1 d . . . . .
H50A H 0.402575 0.493192 0.644730 0.052 Uiso 1 1 calc R U . . .
H50B H 0.411611 0.530805 0.680012 0.052 Uiso 1 1 calc R U . . .
C51 C 0.44243(12) 0.46252(13) 0.68968(9) 0.0441(8) Uani 1 1 d . . . . .
H51A H 0.448743 0.433183 0.673368 0.053 Uiso 1 1 calc R U . . .
H51B H 0.473822 0.471094 0.703062 0.053 Uiso 1 1 calc R U . . .
N3 N 0.40477(10) 0.45066(11) 0.71853(8) 0.0416(6) Uani 1 1 d . . . . .
H3 H 0.4092(14) 0.4648(13) 0.7415(11) 0.050 Uiso 1 1 d . U . . .
C52 C 0.36426(12) 0.42357(12) 0.71192(9) 0.0409(7) Uani 1 1 d . . . . .
S6 S 0.35183(4) 0.39839(4) 0.66820(3) 0.0572(3) Uani 1 1 d . . . . .
N4 N 0.33242(11) 0.41605(11) 0.74192(8) 0.0451(7) Uani 1 1 d . . . . .
H4 H 0.3030(15) 0.4047(14) 0.7321(11) 0.054 Uiso 1 1 d . U . . .
C53 C 0.33782(12) 0.43321(12) 0.78048(9) 0.0411(7) Uani 1 1 d . . . . .
C54 C 0.38045(12) 0.42476(13) 0.80144(9) 0.0431(8) Uani 1 1 d . . . . .
H54 H 0.407227 0.407351 0.789849 0.052 Uiso 1 1 calc R U . . .
C55 C 0.38469(14) 0.44131(15) 0.83912(10) 0.0527(9) Uani 1 1 d . . . . .
H55 H 0.414580 0.436082 0.853204 0.063 Uiso 1 1 calc R U . . .
C56 C 0.34545(16) 0.46545(17) 0.85626(11) 0.0629(11) Uani 1 1 d . . . . .
H56 H 0.348129 0.476776 0.882273 0.075 Uiso 1 1 calc R U . . .
C57 C 0.30264(15) 0.47311(16) 0.83582(12) 0.0638(11) Uani 1 1 d . . . . .
H57 H 0.275621 0.489679 0.847830 0.077 Uiso 1 1 calc R U . . .
C58 C 0.29813(13) 0.45713(14) 0.79805(11) 0.0530(9) Uani 1 1 d . . . . .
H58 H 0.268123 0.462422 0.784117 0.064 Uiso 1 1 calc R U . . .
C59 C 0.53128(12) 0.68816(12) 0.63788(9) 0.0391(7) Uani 1 1 d . . . . .
H59A H 0.495591 0.694646 0.642646 0.047 Uiso 1 1 calc R U . . .
H59B H 0.536858 0.688967 0.609469 0.047 Uiso 1 1 calc R U . . .
C60 C 0.56152(12) 0.72769(12) 0.65663(10) 0.0407(7) Uani 1 1 d . . . . .
C61 C 0.54372(16) 0.75347(14) 0.68798(12) 0.0604(10) Uani 1 1 d . . . . .
H61 H 0.511281 0.747409 0.697751 0.072 Uiso 1 1 calc R U . . .
C62 C 0.5742(2) 0.78866(17) 0.70512(16) 0.0818(14) Uani 1 1 d . . . . .
H62 H 0.563125 0.807224 0.726834 0.098 Uiso 1 1 calc R U . . .
C63 C 0.62068(18) 0.79577(15) 0.68974(16) 0.0774(14) Uani 1 1 d . . . . .
H63 H 0.642751 0.818978 0.701064 0.093 Uiso 1 1 calc R U . . .
C64 C 0.63480(16) 0.76933(14) 0.65822(14) 0.0642(11) Uani 1 1 d . . . . .
H64 H 0.666846 0.775382 0.647671 0.077 Uiso 1 1 calc R U . . .
N5 N 0.60659(11) 0.73544(11) 0.64113(9) 0.0516(7) Uani 1 1 d . . . . .
C65 C 0.59887(12) 0.52404(11) 0.54957(8) 0.0345(6) Uani 1 1 d . . . . .
H65A H 0.573433 0.511009 0.531524 0.041 Uiso 1 1 calc R U . . .
H65B H 0.629094 0.503492 0.547187 0.041 Uiso 1 1 calc R U . . .
C66 C 0.61078(10) 0.57646(11) 0.53939(8) 0.0319(6) Uani 1 1 d . . . . .
C67 C 0.61091(11) 0.61387(11) 0.56670(9) 0.0355(7) Uani 1 1 d . . . . .
H67 H 0.602665 0.607454 0.593044 0.043 Uiso 1 1 calc R U . . .
C68 C 0.62343(12) 0.66106(12) 0.55456(10) 0.0421(7) Uani 1 1 d . . . . .
H68 H 0.624806 0.687402 0.572669 0.051 Uiso 1 1 calc R U . . .
C69 C 0.63385(12) 0.66915(12) 0.51574(10) 0.0443(8) Uani 1 1 d . . . . .
H69 H 0.642173 0.701065 0.506543 0.053 Uiso 1 1 calc R U . . .
C70 C 0.63179(12) 0.62953(12) 0.49080(10) 0.0439(8) Uani 1 1 d . . . . .
H70 H 0.638609 0.635261 0.464109 0.053 Uiso 1 1 calc R U . . .
N6 N 0.62081(9) 0.58344(10) 0.50173(7) 0.0386(6) Uani 1 1 d . . . . .
O1A O 0.13514(7) 0.53120(7) 0.60552(5) 0.0278(4) Uani 1 1 d . . . . .
C1A C 0.09608(9) 0.55810(10) 0.59041(7) 0.0253(5) Uani 1 1 d . . . . .
C2A C 0.08765(9) 0.60671(10) 0.60142(7) 0.0237(5) Uani 1 1 d . . . . .
C3A C 0.04797(9) 0.63317(10) 0.58504(7) 0.0251(5) Uani 1 1 d . . . . .
H3B H 0.043154 0.666563 0.592296 0.030 Uiso 1 1 calc R U . . .
C4A C 0.01574(10) 0.61190(10) 0.55864(7) 0.0247(5) Uani 1 1 d . . . . .
C5A C 0.02514(10) 0.56356(10) 0.54738(8) 0.0283(6) Uani 1 1 d . . . . .
H5B H 0.004257 0.548458 0.528596 0.034 Uiso 1 1 calc R U . . .
C6A C 0.06460(10) 0.53684(10) 0.56311(8) 0.0266(6) Uani 1 1 d . . . . .
S1A S 0.06501(3) 0.47275(3) 0.55254(2) 0.03216(16) Uani 1 1 d . . . . .
C7A C -0.02926(10) 0.63923(10) 0.54165(8) 0.0296(6) Uani 1 1 d . . . . .
C8A C -0.07648(11) 0.60968(13) 0.55021(9) 0.0393(7) Uani 1 1 d . . . . .
H8D H -0.074059 0.577240 0.537910 0.059 Uiso 1 1 calc R U . . .
H8E H -0.105399 0.627236 0.539846 0.059 Uiso 1 1 calc R U . . .
H8F H -0.080196 0.605644 0.578337 0.059 Uiso 1 1 calc R U . . .
C9A C -0.03529(14) 0.69055(12) 0.55902(10) 0.0485(9) Uani 1 1 d . . . . .
H9D H -0.038008 0.688004 0.587331 0.073 Uiso 1 1 calc R U . . .
H9E H -0.065414 0.705913 0.548583 0.073 Uiso 1 1 calc R U . . .
H9F H -0.006327 0.710693 0.552312 0.073 Uiso 1 1 calc R U . . .
C10A C -0.02289(11) 0.64424(12) 0.49762(8) 0.0371(7) Uani 1 1 d . . . . .
H10D H 0.006454 0.664404 0.492056 0.056 Uiso 1 1 calc R U . . .
H10E H -0.052430 0.659972 0.486537 0.056 Uiso 1 1 calc R U . . .
H10F H -0.018610 0.611528 0.486102 0.056 Uiso 1 1 calc R U . . .
O2A O 0.14731(7) 0.53074(7) 0.50747(5) 0.0310(4) Uani 1 1 d . . . . .
C11A C 0.15851(11) 0.48277(10) 0.51717(8) 0.0279(6) Uani 1 1 d . . . . .
C12A C 0.12619(10) 0.45453(10) 0.53950(8) 0.0272(6) Uani 1 1 d . . . . .
C13A C 0.13869(10) 0.40663(10) 0.54970(8) 0.0293(6) Uani 1 1 d . . . . .
H13A H 0.116085 0.387860 0.564853 0.035 Uiso 1 1 calc R U . . .
C14A C 0.18372(10) 0.38532(10) 0.53825(8) 0.0287(6) Uani 1 1 d . . . . .
C15A C 0.21576(11) 0.41397(10) 0.51616(8) 0.0291(6) Uani 1 1 d . . . . .
H15A H 0.246714 0.400546 0.508171 0.035 Uiso 1 1 calc R U . . .
C16A C 0.20357(11) 0.46207(10) 0.50539(8) 0.0290(6) Uani 1 1 d . . . . .
S2A S 0.24537(3) 0.48993(3) 0.47239(2) 0.03956(19) Uani 1 1 d . . . . .
C17A C 0.19651(11) 0.33268(10) 0.55073(9) 0.0330(6) Uani 1 1 d . . . . .
C18A C 0.19604(14) 0.32926(13) 0.59512(10) 0.0516(9) Uani 1 1 d . . . . .
H18D H 0.162988 0.338106 0.604835 0.077 Uiso 1 1 calc R U . . .
H18E H 0.220784 0.351941 0.605875 0.077 Uiso 1 1 calc R U . . .
H18F H 0.204032 0.295541 0.603061 0.077 Uiso 1 1 calc R U . . .
C19A C 0.15852(13) 0.29682(12) 0.53367(11) 0.0498(8) Uani 1 1 d . . . . .
H19D H 0.158694 0.299458 0.505293 0.075 Uiso 1 1 calc R U . . .
H19E H 0.125344 0.304883 0.543532 0.075 Uiso 1 1 calc R U . . .
H19F H 0.167198 0.263137 0.541267 0.075 Uiso 1 1 calc R U . . .
C20A C 0.24789(13) 0.31701(13) 0.53613(11) 0.0506(9) Uani 1 1 d . . . . .
H20D H 0.254650 0.283151 0.544387 0.076 Uiso 1 1 calc R U . . .
H20E H 0.273212 0.339012 0.546950 0.076 Uiso 1 1 calc R U . . .
H20F H 0.248683 0.318847 0.507718 0.076 Uiso 1 1 calc R U . . .
O3A O 0.27007(7) 0.53155(8) 0.55260(6) 0.0347(5) Uani 1 1 d . . . . .
C21A C 0.26899(10) 0.56591(11) 0.52330(8) 0.0320(6) Uani 1 1 d . . . . .
C22A C 0.25378(11) 0.55220(10) 0.48624(8) 0.0317(6) Uani 1 1 d . . . . .
C23A C 0.25158(11) 0.58670(11) 0.45634(8) 0.0324(6) Uani 1 1 d . . . . .
H23A H 0.240365 0.576720 0.431396 0.039 Uiso 1 1 calc R U . . .
C24A C 0.26547(10) 0.63544(11) 0.46225(8) 0.0321(6) Uani 1 1 d . . . . .
C25A C 0.27985(10) 0.64875(11) 0.49962(9) 0.0332(6) Uani 1 1 d . . . . .
H25A H 0.288978 0.681957 0.504489 0.040 Uiso 1 1 calc R U . . .
C26A C 0.28133(10) 0.61522(11) 0.53006(8) 0.0324(6) Uani 1 1 d . . . . .
S3A S 0.30668(3) 0.63550(3) 0.57490(2) 0.03623(18) Uani 1 1 d . . . . .
C27A C 0.26481(11) 0.67375(11) 0.42963(9) 0.0369(7) Uani 1 1 d . . . . .
C28A C 0.24588(15) 0.65215(13) 0.39122(10) 0.0517(9) Uani 1 1 d . . . . .
H28D H 0.211757 0.640310 0.394636 0.078 Uiso 1 1 calc R U . . .
H28E H 0.267271 0.624701 0.383394 0.078 Uiso 1 1 calc R U . . .
H28F H 0.246518 0.677654 0.371106 0.078 Uiso 1 1 calc R U . . .
C29A C 0.31783(13) 0.69257(15) 0.42337(11) 0.0528(9) Uani 1 1 d . . . . .
H29D H 0.317925 0.717174 0.402557 0.079 Uiso 1 1 calc R U . . .
H29E H 0.339434 0.665025 0.416125 0.079 Uiso 1 1 calc R U . . .
H29F H 0.330081 0.707578 0.447412 0.079 Uiso 1 1 calc R U . . .
C30A C 0.23084(14) 0.71636(12) 0.44101(11) 0.0505(9) Uani 1 1 d . . . . .
H30D H 0.197473 0.703748 0.446566 0.076 Uiso 1 1 calc R U . . .
H30E H 0.229124 0.740052 0.419595 0.076 Uiso 1 1 calc R U . . .
H30F H 0.244129 0.732657 0.464183 0.076 Uiso 1 1 calc R U . . .
O4A O 0.18965(7) 0.64352(7) 0.57310(5) 0.0309(4) Uani 1 1 d . . . . .
C31A C 0.21106(10) 0.62974(10) 0.60779(8) 0.0266(6) Uani 1 1 d . . . . .
C32A C 0.26220(10) 0.62187(10) 0.61153(8) 0.0285(6) Uani 1 1 d . . . . .
C33A C 0.28179(10) 0.60733(11) 0.64708(8) 0.0331(6) Uani 1 1 d . . . . .
H33A H 0.316603 0.602161 0.649175 0.040 Uiso 1 1 calc R U . . .
C34A C 0.25217(10) 0.60007(11) 0.67970(8) 0.0318(6) Uani 1 1 d . . . . .
C35A C 0.20125(10) 0.60730(11) 0.67533(8) 0.0303(6) Uani 1 1 d . . . . .
H35A H 0.179939 0.602224 0.696951 0.036 Uiso 1 1 calc R U . . .
C36A C 0.18096(9) 0.62174(10) 0.64012(8) 0.0268(6) Uani 1 1 d . . . . .
S4A S 0.11689(2) 0.63633(3) 0.64087(2) 0.02874(15) Uani 1 1 d . . . . .
C37A C 0.27538(11) 0.58593(13) 0.71899(8) 0.0401(7) Uani 1 1 d . . . . .
C38A C 0.31291(13) 0.54490(15) 0.71374(10) 0.0528(9) Uani 1 1 d . . . . .
H38D H 0.327469 0.536437 0.738953 0.079 Uiso 1 1 calc R U . . .
H38E H 0.339215 0.555790 0.696033 0.079 Uiso 1 1 calc R U . . .
H38F H 0.296312 0.515921 0.702830 0.079 Uiso 1 1 calc R U . . .
C39A C 0.23671(14) 0.5680(2) 0.74800(10) 0.0744(15) Uani 1 1 d . . . . .
H39D H 0.218690 0.539969 0.737011 0.112 Uiso 1 1 calc R U . . .
H39E H 0.213273 0.594715 0.753618 0.112 Uiso 1 1 calc R U . . .
H39F H 0.253283 0.557932 0.772055 0.112 Uiso 1 1 calc R U . . .
C40A C 0.3022(2) 0.63162(18) 0.73477(13) 0.0816(15) Uani 1 1 d . . . . .
H40D H 0.320639 0.622814 0.758284 0.122 Uiso 1 1 calc R U . . .
H40E H 0.277657 0.657113 0.740986 0.122 Uiso 1 1 calc R U . . .
H40F H 0.325277 0.644104 0.715107 0.122 Uiso 1 1 calc R U . . .
C41A C 0.12456(11) 0.50654(12) 0.64143(8) 0.0367(7) Uani 1 1 d . . . . .
H41C H 0.088291 0.501183 0.643799 0.044 Uiso 1 1 calc R U . . .
H41D H 0.135403 0.527329 0.663460 0.044 Uiso 1 1 calc R U . . .
C42A C 0.15073(12) 0.45847(13) 0.64292(10) 0.0431(8) Uani 1 1 d . . . . .
H42C H 0.138851 0.440184 0.665989 0.052 Uiso 1 1 calc R U . . .
H42D H 0.141307 0.439179 0.619676 0.052 Uiso 1 1 calc R U . . .
N3A N 0.20491(10) 0.46129(10) 0.64464(8) 0.0403(6) Uani 1 1 d . . . . .
H5 H 0.2203(13) 0.4485(13) 0.6681(10) 0.048 Uiso 1 1 d . U . . .
C43A C 0.23204(12) 0.46645(12) 0.61374(9) 0.0416(7) Uani 1 1 d . . . . .
H43A H 0.216083 0.473792 0.589823 0.050 Uiso 1 1 calc R U . . .
N4A N 0.28131(10) 0.46187(11) 0.61416(8) 0.0416(6) Uani 1 1 d . . . . .
H6 H 0.2985(14) 0.4523(13) 0.6335(11) 0.050 Uiso 1 1 d . U . . .
C44A C 0.31185(12) 0.46230(13) 0.57871(9) 0.0429(8) Uani 1 1 d . . . . .
H44A H 0.295896 0.441157 0.558895 0.052 Uiso 1 1 calc R U . . .
H44B H 0.344835 0.448053 0.584690 0.052 Uiso 1 1 calc R U . . .
C45A C 0.31880(12) 0.51256(13) 0.56229(10) 0.0464(8) Uani 1 1 d . . . . .
H45A H 0.335155 0.534198 0.581577 0.056 Uiso 1 1 calc R U . . .
H45B H 0.339918 0.511101 0.538782 0.056 Uiso 1 1 calc R U . . .
C46A C 0.11925(14) 0.53530(11) 0.47238(9) 0.0439(8) Uani 1 1 d . . . . .
H46A H 0.086784 0.518572 0.475311 0.053 Uiso 1 1 calc R U . . .
H46B H 0.137405 0.519537 0.450683 0.053 Uiso 1 1 calc R U . . .
C47A C 0.11130(12) 0.58903(11) 0.46370(8) 0.0366(7) Uani 1 1 d . . . . .
C48A C 0.11832(11) 0.62592(11) 0.49085(9) 0.0360(7) Uani 1 1 d . . . . .
H48A H 0.129606 0.618584 0.516339 0.043 Uiso 1 1 calc R U . . .
C49A C 0.10839(12) 0.67377(11) 0.47970(10) 0.0409(7) Uani 1 1 d . . . . .
H49A H 0.112038 0.699980 0.497731 0.049 Uiso 1 1 calc R U . . .
C50A C 0.09316(12) 0.68317(13) 0.44224(10) 0.0456(8) Uani 1 1 d . . . . .
H50C H 0.086640 0.715876 0.433937 0.055 Uiso 1 1 calc R U . . .
C51A C 0.08762(14) 0.64442(13) 0.41724(10) 0.0507(9) Uani 1 1 d . . . . .
H51C H 0.077377 0.651113 0.391377 0.061 Uiso 1 1 calc R U . . .
N1A N 0.09593(12) 0.59735(11) 0.42740(8) 0.0485(7) Uani 1 1 d . . . . .
C52A C 0.19923(12) 0.69367(11) 0.56142(10) 0.0403(7) Uani 1 1 d . . . . .
H52A H 0.194159 0.696714 0.533049 0.048 Uiso 1 1 calc R U . . .
H52B H 0.234315 0.701936 0.567103 0.048 Uiso 1 1 calc R U . . .
C53A C 0.16615(11) 0.72926(11) 0.58184(9) 0.0376(7) Uani 1 1 d . . . . .
C54A C 0.17804(15) 0.74644(13) 0.61837(11) 0.0550(9) Uani 1 1 d . . . . .
H54A H 0.207521 0.735864 0.631054 0.066 Uiso 1 1 calc R U . . .
C55A C 0.1462(2) 0.77937(15) 0.63614(13) 0.0729(13) Uani 1 1 d . . . . .
H55A H 0.153196 0.791998 0.661275 0.087 Uiso 1 1 calc R U . . .
C56A C 0.10398(17) 0.79337(16) 0.61641(14) 0.0709(12) Uani 1 1 d . . . . .
H56A H 0.081245 0.815865 0.627829 0.085 Uiso 1 1 calc R U . . .
C57A C 0.09514(14) 0.77472(15) 0.58048(13) 0.0614(10) Uani 1 1 d . . . . .
H57A H 0.065914 0.784879 0.567241 0.074 Uiso 1 1 calc R U . . .
N2A N 0.12538(10) 0.74286(10) 0.56278(9) 0.0469(7) Uani 1 1 d . . . . .
C71 C 0.2403(3) 0.2792(4) 0.7283(2) 0.128(3) Uani 0.681(6) 1 d D U P A 1
H71 H 0.245844 0.315246 0.724546 0.154 Uiso 0.681(6) 1 calc R U P A 1
Cl1 Cl 0.21761(10) 0.25295(19) 0.68488(7) 0.164(2) Uani 0.681(6) 1 d D U P A 1
Cl2 Cl 0.19433(17) 0.26975(11) 0.76324(9) 0.1453(18) Uani 0.681(6) 1 d D U P A 1
Cl3 Cl 0.29640(11) 0.25024(13) 0.73848(10) 0.1174(11) Uani 0.681(6) 1 d D U P A
1
C71X C 0.2616(7) 0.2935(9) 0.7310(5) 0.232(7) Uani 0.319(6) 1 d D U P A 2
H71X H 0.272921 0.327188 0.723487 0.278 Uiso 0.319(6) 1 calc R U P A 2
Cl1X Cl 0.2389(6) 0.2935(6) 0.7787(3) 0.266(6) Uani 0.319(6) 1 d D U P A 2
Cl2X Cl 0.2165(7) 0.2722(9) 0.6986(6) 0.365(8) Uani 0.319(6) 1 d D U P A 2
Cl3X Cl 0.3116(7) 0.2524(10) 0.7306(6) 0.364(9) Uani 0.319(6) 1 d D U P A 2
Cl4 Cl 0.21094(3) 0.40580(4) 0.72496(3) 0.0529(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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'
N N 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0132 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1431 0.1480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1697 0.1896 '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
_geom_angle_publ_flag
C1 O1 C41 111.9(2) . . ?
O1 C1 C6 120.9(2) . . ?
O1 C1 C2 120.2(2) . . ?
C6 C1 C2 119.0(2) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 S4 113.6(2) . . ?
C1 C2 S4 125.8(2) . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 C7 122.6(3) . . ?
C3 C4 C7 119.7(2) . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C1 C6 C5 120.1(2) . . ?
C1 C6 S1 124.9(2) . . ?
C5 C6 S1 114.1(2) . . ?
C6 S1 C12 110.03(12) . . ?
C10 C7 C9 110.4(3) . . ?
C10 C7 C4 112.0(2) . . ?
C9 C7 C4 108.9(2) . . ?
C10 C7 C8 107.4(3) . . ?
C9 C7 C8 109.4(3) . . ?
C4 C7 C8 108.8(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 O2 C59 115.6(2) . . ?
O2 C11 C12 119.3(2) . . ?
O2 C11 C16 122.5(2) . . ?
C12 C11 C16 118.0(2) . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 S1 123.0(2) . . ?
C13 C12 S1 115.5(2) . . ?
C14 C13 C12 121.7(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 117.1(2) . . ?
C15 C14 C17 121.9(2) . . ?
C13 C14 C17 121.0(2) . . ?
C14 C15 C16 122.3(2) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C15 120.1(2) . . ?
C11 C16 S2 124.8(2) . . ?
C15 C16 S2 114.8(2) . . ?
C16 S2 C22 107.22(12) . . ?
C20 C17 C19 107.6(3) . . ?
C20 C17 C18 110.4(3) . . ?
C19 C17 C18 108.5(3) . . ?
C20 C17 C14 111.9(2) . . ?
C19 C17 C14 111.3(2) . . ?
C18 C17 C14 107.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O3 C50 116.6(2) . . ?
O3 C21 C22 122.6(2) . . ?
O3 C21 C26 119.1(2) . . ?
C22 C21 C26 118.3(2) . . ?
C21 C22 C23 120.6(2) . . ?
C21 C22 S2 123.2(2) . . ?
C23 C22 S2 115.7(2) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 117.1(2) . . ?
C23 C24 C27 122.8(3) . . ?
C25 C24 C27 120.1(2) . . ?
C26 C25 C24 121.7(2) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 S3 117.2(2) . . ?
C21 C26 S3 121.5(2) . . ?
C36 S3 C26 107.27(13) . . ?
C28 C27 C29 108.6(3) . . ?
C28 C27 C24 112.2(2) . . ?
C29 C27 C24 109.1(2) . . ?
C28 C27 C30 108.2(2) . . ?
C29 C27 C30 109.4(2) . . ?
C24 C27 C30 109.3(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O4 C65 115.2(2) . . ?
O4 C31 C32 120.0(2) . . ?
O4 C31 C36 121.3(2) . . ?
C32 C31 C36 118.6(3) . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 S4 122.8(2) . . ?
C33 C32 S4 115.8(2) . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 116.9(3) . . ?
C33 C34 C37 122.5(3) . . ?
C35 C34 C37 120.6(3) . . ?
C36 C35 C34 122.4(3) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 S3 116.3(2) . . ?
C31 C36 S3 123.2(2) . . ?
C32 S4 C2 110.47(13) . . ?
C39 C37 C40 108.5(3) . . ?
C39 C37 C38 108.2(3) . . ?
C40 C37 C38 109.3(3) . . ?
C39 C37 C34 112.5(3) . . ?
C40 C37 C34 108.8(2) . . ?
C38 C37 C34 109.5(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C42 107.2(2) . . ?
O1 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
O1 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
N1 C42 C41 107.9(2) . . ?
N1 C42 H42A 110.1 . . ?
C41 C42 H42A 110.1 . . ?
N1 C42 H42B 110.1 . . ?
C41 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C43 N1 C42 124.3(3) . . ?
C43 N1 H1 118(2) . . ?
C42 N1 H1 117(2) . . ?
N1 C43 N2 112.8(3) . . ?
N1 C43 S5 122.8(2) . . ?
N2 C43 S5 124.4(2) . . ?
C43 N2 C44 127.6(3) . . ?
C43 N2 H2 118(2) . . ?
C44 N2 H2 114(2) . . ?
C45 C44 C49 120.1(3) . . ?
C45 C44 N2 117.5(3) . . ?
C49 C44 N2 122.3(3) . . ?
C44 C45 C46 119.2(4) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 119.8(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C49 120.9(5) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C44 C49 C48 119.2(4) . . ?
C44 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
O3 C50 C51 108.0(2) . . ?
O3 C50 H50A 110.1 . . ?
C51 C50 H50A 110.1 . . ?
O3 C50 H50B 110.1 . . ?
C51 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
N3 C51 C50 112.1(3) . . ?
N3 C51 H51A 109.2 . . ?
C50 C51 H51A 109.2 . . ?
N3 C51 H51B 109.2 . . ?
C50 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C52 N3 C51 125.1(3) . . ?
C52 N3 H3 120(2) . . ?
C51 N3 H3 115(2) . . ?
N3 C52 N4 117.9(3) . . ?
N3 C52 S6 122.5(3) . . ?
N4 C52 S6 119.5(3) . . ?
C52 N4 C53 126.9(3) . . ?
C52 N4 H4 108(2) . . ?
C53 N4 H4 123(2) . . ?
C54 C53 C58 119.4(3) . . ?
C54 C53 N4 121.6(3) . . ?
C58 C53 N4 119.0(3) . . ?
C53 C54 C55 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 119.7(4) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.9(4) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C53 119.4(4) . . ?
C57 C58 H58 120.3 . . ?
C53 C58 H58 120.3 . . ?
O2 C59 C60 112.2(2) . . ?
O2 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
O2 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
N5 C60 C61 123.2(3) . . ?
N5 C60 C59 115.7(3) . . ?
C61 C60 C59 121.1(3) . . ?
C60 C61 C62 118.6(4) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 H61 120.7 . . ?
C63 C62 C61 118.1(4) . . ?
C63 C62 H62 121.0 . . ?
C61 C62 H62 121.0 . . ?
C64 C63 C62 119.3(4) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
N5 C64 C63 124.1(4) . . ?
N5 C64 H64 117.9 . . ?
C63 C64 H64 117.9 . . ?
C64 N5 C60 116.6(4) . . ?
O4 C65 C66 108.9(2) . . ?
O4 C65 H65A 109.9 . . ?
C66 C65 H65A 109.9 . . ?
O4 C65 H65B 109.9 . . ?
C66 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
N6 C66 C67 123.6(3) . . ?
N6 C66 C65 113.8(3) . . ?
C67 C66 C65 122.6(3) . . ?
C66 C67 C68 118.3(3) . . ?
C66 C67 H67 120.9 . . ?
C68 C67 H67 120.9 . . ?
C69 C68 C67 119.1(3) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C70 C69 C68 118.0(3) . . ?
C70 C69 H69 121.0 . . ?
C68 C69 H69 121.0 . . ?
N6 C70 C69 124.3(3) . . ?
N6 C70 H70 117.9 . . ?
C69 C70 H70 117.9 . . ?
C66 N6 C70 116.7(3) . . ?
C1A O1A C41A 114.9(2) . . ?
O1A C1A C6A 119.9(2) . . ?
O1A C1A C2A 121.5(2) . . ?
C6A C1A C2A 118.6(2) . . ?
C1A C2A C3A 120.0(2) . . ?
C1A C2A S4A 124.7(2) . . ?
C3A C2A S4A 114.5(2) . . ?
C4A C3A C2A 121.8(2) . . ?
C4A C3A H3B 119.1 . . ?
C2A C3A H3B 119.1 . . ?
C3A C4A C5A 117.6(2) . . ?
C3A C4A C7A 122.9(2) . . ?
C5A C4A C7A 119.5(2) . . ?
C4A C5A C6A 121.4(2) . . ?
C4A C5A H5B 119.3 . . ?
C6A C5A H5B 119.3 . . ?
C1A C6A C5A 120.6(2) . . ?
C1A C6A S1A 122.8(2) . . ?
C5A C6A S1A 115.8(2) . . ?
C12A S1A C6A 109.28(13) . . ?
C9A C7A C8A 108.4(3) . . ?
C9A C7A C10A 108.6(3) . . ?
C8A C7A C10A 109.3(2) . . ?
C9A C7A C4A 112.1(2) . . ?
C8A C7A C4A 109.1(2) . . ?
C10A C7A C4A 109.4(2) . . ?
C7A C8A H8D 109.5 . . ?
C7A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C7A C9A H9D 109.5 . . ?
C7A C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
C7A C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C11A O2A C46A 113.7(2) . . ?
O2A C11A C12A 121.2(2) . . ?
O2A C11A C16A 120.0(2) . . ?
C12A C11A C16A 118.7(2) . . ?
C13A C12A C11A 120.3(3) . . ?
C13A C12A S1A 114.9(2) . . ?
C11A C12A S1A 124.4(2) . . ?
C12A C13A C14A 121.7(3) . . ?
C12A C13A H13A 119.1 . . ?
C14A C13A H13A 119.1 . . ?
C15A C14A C13A 117.4(3) . . ?
C15A C14A C17A 122.5(2) . . ?
C13A C14A C17A 120.1(2) . . ?
C14A C15A C16A 121.6(3) . . ?
C14A C15A H15A 119.2 . . ?
C16A C15A H15A 119.2 . . ?
C11A C16A C15A 120.2(3) . . ?
C11A C16A S2A 124.5(2) . . ?
C15A C16A S2A 114.9(2) . . ?
C16A S2A C22A 108.48(13) . . ?
C19A C17A C20A 107.5(3) . . ?
C19A C17A C18A 109.8(3) . . ?
C20A C17A C18A 108.6(3) . . ?
C19A C17A C14A 109.7(2) . . ?
C20A C17A C14A 111.7(2) . . ?
C18A C17A C14A 109.6(2) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C21A O3A C45A 115.5(2) . . ?
O3A C21A C22A 119.8(3) . . ?
O3A C21A C26A 121.5(3) . . ?
C22A C21A C26A 118.6(3) . . ?
C21A C22A C23A 120.7(3) . . ?
C21A C22A S2A 122.7(2) . . ?
C23A C22A S2A 116.0(2) . . ?
C24A C23A C22A 121.4(3) . . ?
C24A C23A H23A 119.3 . . ?
C22A C23A H23A 119.3 . . ?
C23A C24A C25A 117.2(3) . . ?
C23A C24A C27A 122.4(3) . . ?
C25A C24A C27A 120.3(3) . . ?
C26A C25A C24A 122.4(3) . . ?
C26A C25A H25A 118.8 . . ?
C24A C25A H25A 118.8 . . ?
C25A C26A C21A 119.7(3) . . ?
C25A C26A S3A 117.6(2) . . ?
C21A C26A S3A 122.2(2) . . ?
C26A S3A C32A 107.09(13) . . ?
C30A C27A C29A 109.9(3) . . ?
C30A C27A C24A 109.5(2) . . ?
C29A C27A C24A 108.6(3) . . ?
C30A C27A C28A 108.2(3) . . ?
C29A C27A C28A 108.4(3) . . ?
C24A C27A C28A 112.1(3) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C31A O4A C52A 115.0(2) . . ?
O4A C31A C36A 119.5(2) . . ?
O4A C31A C32A 122.2(2) . . ?
C36A C31A C32A 118.3(2) . . ?
C33A C32A C31A 119.8(2) . . ?
C33A C32A S3A 115.4(2) . . ?
C31A C32A S3A 124.4(2) . . ?
C32A C33A C34A 122.3(3) . . ?
C32A C33A H33A 118.9 . . ?
C34A C33A H33A 118.9 . . ?
C33A C34A C35A 117.2(3) . . ?
C33A C34A C37A 120.8(2) . . ?
C35A C34A C37A 122.0(3) . . ?
C36A C35A C34A 121.5(3) . . ?
C36A C35A H35A 119.3 . . ?
C34A C35A H35A 119.3 . . ?
C35A C36A C31A 120.9(2) . . ?
C35A C36A S4A 115.8(2) . . ?
C31A C36A S4A 122.9(2) . . ?
C2A S4A C36A 108.72(12) . . ?
C38A C37A C39A 107.4(3) . . ?
C38A C37A C40A 108.9(3) . . ?
C39A C37A C40A 110.3(3) . . ?
C38A C37A C34A 110.4(2) . . ?
C39A C37A C34A 112.3(3) . . ?
C40A C37A C34A 107.5(3) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
O1A C41A C42A 110.3(2) . . ?
O1A C41A H41C 109.6 . . ?
C42A C41A H41C 109.6 . . ?
O1A C41A H41D 109.6 . . ?
C42A C41A H41D 109.6 . . ?
H41C C41A H41D 108.1 . . ?
N3A C42A C41A 115.4(3) . . ?
N3A C42A H42C 108.4 . . ?
C41A C42A H42C 108.4 . . ?
N3A C42A H42D 108.4 . . ?
C41A C42A H42D 108.4 . . ?
H42C C42A H42D 107.5 . . ?
C43A N3A C42A 122.3(3) . . ?
C43A N3A H5 119(2) . . ?
C42A N3A H5 116(2) . . ?
N3A C43A N4A 122.7(3) . . ?
N3A C43A H43A 118.6 . . ?
N4A C43A H43A 118.6 . . ?
C43A N4A C44A 123.1(3) . . ?
C43A N4A H6 125(3) . . ?
C44A N4A H6 110(3) . . ?
N4A C44A C45A 113.1(3) . . ?
N4A C44A H44A 109.0 . . ?
C45A C44A H44A 109.0 . . ?
N4A C44A H44B 109.0 . . ?
C45A C44A H44B 109.0 . . ?
H44A C44A H44B 107.8 . . ?
O3A C45A C44A 107.5(3) . . ?
O3A C45A H45A 110.2 . . ?
C44A C45A H45A 110.2 . . ?
O3A C45A H45B 110.2 . . ?
C44A C45A H45B 110.2 . . ?
H45A C45A H45B 108.5 . . ?
O2A C46A C47A 109.1(2) . . ?
O2A C46A H46A 109.9 . . ?
C47A C46A H46A 109.9 . . ?
O2A C46A H46B 109.9 . . ?
C47A C46A H46B 109.9 . . ?
H46A C46A H46B 108.3 . . ?
N1A C47A C48A 123.5(3) . . ?
N1A C47A C46A 113.2(3) . . ?
C48A C47A C46A 123.3(3) . . ?
C49A C48A C47A 117.9(3) . . ?
C49A C48A H48A 121.1 . . ?
C47A C48A H48A 121.1 . . ?
C50A C49A C48A 119.5(3) . . ?
C50A C49A H49A 120.3 . . ?
C48A C49A H49A 120.3 . . ?
C51A C50A C49A 118.6(3) . . ?
C51A C50A H50C 120.7 . . ?
C49A C50A H50C 120.7 . . ?
N1A C51A C50A 123.4(3) . . ?
N1A C51A H51C 118.3 . . ?
C50A C51A H51C 118.3 . . ?
C47A N1A C51A 117.1(3) . . ?
O4A C52A C53A 112.0(2) . . ?
O4A C52A H52A 109.2 . . ?
C53A C52A H52A 109.2 . . ?
O4A C52A H52B 109.2 . . ?
C53A C52A H52B 109.2 . . ?
H52A C52A H52B 107.9 . . ?
N2A C53A C54A 123.2(3) . . ?
N2A C53A C52A 116.1(3) . . ?
C54A C53A C52A 120.7(3) . . ?
C53A C54A C55A 118.6(4) . . ?
C53A C54A H54A 120.7 . . ?
C55A C54A H54A 120.7 . . ?
C56A C55A C54A 118.2(4) . . ?
C56A C55A H55A 120.9 . . ?
C54A C55A H55A 120.9 . . ?
C57A C56A C55A 119.4(4) . . ?
C57A C56A H56A 120.3 . . ?
C55A C56A H56A 120.3 . . ?
N2A C57A C56A 123.4(4) . . ?
N2A C57A H57A 118.3 . . ?
C56A C57A H57A 118.3 . . ?
C53A N2A C57A 117.2(3) . . ?
Cl3 C71 Cl2 114.2(5) . . ?
Cl3 C71 Cl1 106.8(5) . . ?
Cl2 C71 Cl1 106.3(5) . . ?
Cl3 C71 H71 109.8 . . ?
Cl2 C71 H71 109.8 . . ?
Cl1 C71 H71 109.8 . . ?
Cl3X C71X Cl2X 108.5(11) . . ?
Cl3X C71X Cl1X 106.1(12) . . ?
Cl2X C71X Cl1X 110.9(11) . . ?
Cl3X C71X H71X 110.4 . . ?
Cl2X C71X H71X 110.4 . . ?
Cl1X C71X H71X 110.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.380(3) . ?
O1 C41 1.428(3) . ?
C1 C6 1.389(4) . ?
C1 C2 1.405(4) . ?
C2 C3 1.386(4) . ?
C2 S4 1.773(3) . ?
C3 C4 1.393(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(4) . ?
C4 C7 1.534(4) . ?
C5 C6 1.397(4) . ?
C5 H5A 0.9500 . ?
C6 S1 1.770(3) . ?
S1 C12 1.771(3) . ?
C7 C10 1.522(4) . ?
C7 C9 1.532(4) . ?
C7 C8 1.535(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O2 C11 1.375(3) . ?
O2 C59 1.448(4) . ?
C11 C12 1.394(4) . ?
C11 C16 1.397(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 C17 1.538(4) . ?
C15 C16 1.398(4) . ?
C15 H15 0.9500 . ?
C16 S2 1.771(3) . ?
S2 C22 1.772(3) . ?
C17 C20 1.521(4) . ?
C17 C19 1.526(4) . ?
C17 C18 1.533(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O3 C21 1.378(3) . ?
O3 C50 1.424(4) . ?
C21 C22 1.386(4) . ?
C21 C26 1.396(4) . ?
C22 C23 1.400(4) . ?
C23 C24 1.392(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(4) . ?
C24 C27 1.533(4) . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 S3 1.774(3) . ?
S3 C36 1.771(3) . ?
C27 C28 1.526(4) . ?
C27 C29 1.532(4) . ?
C27 C30 1.537(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O4 C31 1.374(3) . ?
O4 C65 1.432(3) . ?
C31 C32 1.391(4) . ?
C31 C36 1.396(4) . ?
C32 C33 1.397(4) . ?
C32 S4 1.767(3) . ?
C33 C34 1.395(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(4) . ?
C34 C37 1.536(4) . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C37 C39 1.525(5) . ?
C37 C40 1.530(4) . ?
C37 C38 1.535(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.508(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N1 1.448(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N1 C43 1.342(4) . ?
N1 H1 0.84(4) . ?
C43 N2 1.358(4) . ?
C43 S5 1.668(3) . ?
N2 C44 1.423(4) . ?
N2 H2 0.86(4) . ?
C44 C45 1.377(5) . ?
C44 C49 1.381(5) . ?
C45 C46 1.394(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.357(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.360(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.497(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N3 1.455(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
N3 C52 1.335(4) . ?
N3 H3 0.89(4) . ?
C52 N4 1.357(4) . ?
C52 S6 1.687(3) . ?
N4 C53 1.415(4) . ?
N4 H4 0.91(4) . ?
C53 C54 1.375(5) . ?
C53 C58 1.389(5) . ?
C54 C55 1.378(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.376(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.366(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.377(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.494(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 N5 1.342(4) . ?
C60 C61 1.373(5) . ?
C61 C62 1.391(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.372(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.356(7) . ?
C63 H63 0.9500 . ?
C64 N5 1.331(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.502(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 N6 1.338(4) . ?
C66 C67 1.385(4) . ?
C67 C68 1.390(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.384(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(5) . ?
C69 H69 0.9500 . ?
C70 N6 1.341(4) . ?
C70 H70 0.9500 . ?
O1A C1A 1.382(3) . ?
O1A C41A 1.435(3) . ?
C1A C6A 1.391(4) . ?
C1A C2A 1.393(4) . ?
C2A C3A 1.405(4) . ?
C2A S4A 1.764(3) . ?
C3A C4A 1.383(4) . ?
C3A H3B 0.9500 . ?
C4A C5A 1.393(4) . ?
C4A C7A 1.536(4) . ?
C5A C6A 1.396(4) . ?
C5A H5B 0.9500 . ?
C6A S1A 1.779(3) . ?
S1A C12A 1.777(3) . ?
C7A C9A 1.526(4) . ?
C7A C8A 1.532(4) . ?
C7A C10A 1.532(4) . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
O2A C11A 1.379(3) . ?
O2A C46A 1.430(3) . ?
C11A C12A 1.392(4) . ?
C11A C16A 1.397(4) . ?
C12A C13A 1.389(4) . ?
C13A C14A 1.400(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.388(4) . ?
C14A C17A 1.533(4) . ?
C15A C16A 1.398(4) . ?
C15A H15A 0.9500 . ?
C16A S2A 1.769(3) . ?
S2A C22A 1.773(3) . ?
C17A C19A 1.529(4) . ?
C17A C20A 1.531(4) . ?
C17A C18A 1.532(4) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
O3A C21A 1.375(3) . ?
O3A C45A 1.448(4) . ?
C21A C22A 1.391(4) . ?
C21A C26A 1.400(4) . ?
C22A C23A 1.394(4) . ?
C23A C24A 1.391(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.391(4) . ?
C24A C27A 1.532(4) . ?
C25A C26A 1.389(4) . ?
C25A H25A 0.9500 . ?
C26A S3A 1.776(3) . ?
S3A C32A 1.778(3) . ?
C27A C30A 1.526(4) . ?
C27A C29A 1.531(4) . ?
C27A C28A 1.534(5) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
O4A C31A 1.378(3) . ?
O4A C52A 1.444(4) . ?
C31A C36A 1.394(4) . ?
C31A C32A 1.399(4) . ?
C32A C33A 1.390(4) . ?
C33A C34A 1.391(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.392(4) . ?
C34A C37A 1.539(4) . ?
C35A C36A 1.386(4) . ?
C35A H35A 0.9500 . ?
C36A S4A 1.769(3) . ?
C37A C38A 1.515(5) . ?
C37A C39A 1.522(5) . ?
C37A C40A 1.535(6) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A C42A 1.485(4) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A N3A 1.461(4) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
N3A C43A 1.298(4) . ?
N3A H5 0.97(4) . ?
C43A N4A 1.331(4) . ?
C43A H43A 0.9500 . ?
N4A C44A 1.472(4) . ?
N4A H6 0.85(4) . ?
C44A C45A 1.490(5) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.505(4) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A N1A 1.336(4) . ?
C47A C48A 1.384(4) . ?
C48A C49A 1.382(4) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.377(5) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.368(5) . ?
C50A H50C 0.9500 . ?
C51A N1A 1.345(4) . ?
C51A H51C 0.9500 . ?
C52A C53A 1.491(4) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A N2A 1.331(4) . ?
C53A C54A 1.380(5) . ?
C54A C55A 1.382(6) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.377(6) . ?
C55A H55A 0.9500 . ?
C56A C57A 1.358(6) . ?
C56A H56A 0.9500 . ?
C57A N2A 1.335(5) . ?
C57A H57A 0.9500 . ?
C71 Cl3 1.739(7) . ?
C71 Cl2 1.744(10) . ?
C71 Cl1 1.764(8) . ?
C71 H71 1.0000 . ?
C71X Cl3X 1.746(10) . ?
C71X Cl2X 1.749(14) . ?
C71X Cl1X 1.751(11) . ?
C71X H71X 1.0000 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3A S2A 0.95 2.99 3.873(3) 154.6 5_666 yes
C41 H41B S4 0.99 2.93 3.509(3) 118.5 . yes
N1 H1 Cl4 0.84(4) 2.49(4) 3.281(3) 157(3) 6_657 yes
N2 H2 Cl4 0.86(4) 2.56(4) 3.353(3) 152(3) 6_657 yes
C45 H45 Cl1 0.95 2.96 3.596(5) 125.7 6_657 yes
C50 H50A S6 0.99 3.03 3.527(4) 112.6 . yes
C50 H50B S2 0.99 2.77 3.361(4) 118.9 . yes
N4 H4 Cl4 0.91(4) 2.49(4) 3.332(3) 153(3) . yes
C54 H54 S5 0.95 2.70 3.461(3) 137.1 . yes
C58 H58 Cl4 0.95 2.98 3.713(4) 134.9 . yes
C59 H59A S2 0.99 2.65 3.330(3) 126.2 . yes
C65 H65A S3 0.99 3.02 3.562(3) 115.6 . yes
C42A H42C N2 0.99 2.50 3.433(4) 157.3 6_557 yes
C42A H42C Cl4 0.99 2.96 3.557(3) 119.8 . yes
N3A H5 Cl4 0.97(4) 2.29(4) 3.155(3) 148(3) . yes
N4A H6 S6 0.85(4) 2.37(4) 3.169(3) 156(3) . yes
C45A H45A S3A 0.99 2.87 3.384(4) 113.4 . yes
C46A H46A S1A 0.99 2.99 3.555(3) 117.0 . yes
C48A H48A O4A 0.95 2.62 3.455(4) 146.2 . yes
C52A H52B S3A 0.99 2.67 3.328(3) 124.2 . yes
C54A H54A Cl1 0.95 2.78 3.628(4) 149.5 8_665 yes
C71 H71 Cl4 1.00 2.63 3.532(10) 149.5 . yes
C71X H71X Cl4 1.00 2.71 3.35(2) 122.0 . yes
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
_geom_torsion_publ_flag
C41 O1 C1 C6 -94.4(3) . . . . ?
C41 O1 C1 C2 85.7(3) . . . . ?
O1 C1 C2 C3 -177.4(2) . . . . ?
C6 C1 C2 C3 2.6(4) . . . . ?
O1 C1 C2 S4 -8.3(4) . . . . ?
C6 C1 C2 S4 171.7(2) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
S4 C2 C3 C4 -169.1(2) . . . . ?
C2 C3 C4 C5 -4.8(4) . . . . ?
C2 C3 C4 C7 174.5(3) . . . . ?
C3 C4 C5 C6 4.7(4) . . . . ?
C7 C4 C5 C6 -174.6(2) . . . . ?
O1 C1 C6 C5 177.3(2) . . . . ?
C2 C1 C6 C5 -2.8(4) . . . . ?
O1 C1 C6 S1 8.7(4) . . . . ?
C2 C1 C6 S1 -171.4(2) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C4 C5 C6 S1 168.8(2) . . . . ?
C1 C6 S1 C12 -39.3(3) . . . . ?
C5 C6 S1 C12 151.5(2) . . . . ?
C5 C4 C7 C10 5.4(4) . . . . ?
C3 C4 C7 C10 -173.9(3) . . . . ?
C5 C4 C7 C9 -117.0(3) . . . . ?
C3 C4 C7 C9 63.8(3) . . . . ?
C5 C4 C7 C8 123.9(3) . . . . ?
C3 C4 C7 C8 -55.4(4) . . . . ?
C59 O2 C11 C12 -112.6(3) . . . . ?
C59 O2 C11 C16 71.2(3) . . . . ?
O2 C11 C12 C13 -178.5(2) . . . . ?
C16 C11 C12 C13 -2.1(4) . . . . ?
O2 C11 C12 S1 12.2(4) . . . . ?
C16 C11 C12 S1 -171.4(2) . . . . ?
C6 S1 C12 C11 -56.0(3) . . . . ?
C6 S1 C12 C13 134.2(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
S1 C12 C13 C14 170.2(2) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C12 C13 C14 C17 -175.5(3) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C17 C14 C15 C16 175.7(3) . . . . ?
O2 C11 C16 C15 178.5(2) . . . . ?
C12 C11 C16 C15 2.3(4) . . . . ?
O2 C11 C16 S2 -8.0(4) . . . . ?
C12 C11 C16 S2 175.8(2) . . . . ?
C14 C15 C16 C11 -0.6(4) . . . . ?
C14 C15 C16 S2 -174.7(2) . . . . ?
C11 C16 S2 C22 47.6(3) . . . . ?
C15 C16 S2 C22 -138.7(2) . . . . ?
C15 C14 C17 C20 22.0(4) . . . . ?
C13 C14 C17 C20 -161.0(3) . . . . ?
C15 C14 C17 C19 142.4(3) . . . . ?
C13 C14 C17 C19 -40.6(4) . . . . ?
C15 C14 C17 C18 -99.1(3) . . . . ?
C13 C14 C17 C18 77.9(4) . . . . ?
C50 O3 C21 C22 76.7(3) . . . . ?
C50 O3 C21 C26 -106.0(3) . . . . ?
O3 C21 C22 C23 177.6(2) . . . . ?
C26 C21 C22 C23 0.3(4) . . . . ?
O3 C21 C22 S2 -10.9(4) . . . . ?
C26 C21 C22 S2 171.8(2) . . . . ?
C16 S2 C22 C21 55.0(3) . . . . ?
C16 S2 C22 C23 -133.1(2) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
S2 C22 C23 C24 -172.9(2) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C22 C23 C24 C27 -179.3(2) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C27 C24 C25 C26 -179.4(2) . . . . ?
C24 C25 C26 C21 -1.9(4) . . . . ?
C24 C25 C26 S3 169.1(2) . . . . ?
O3 C21 C26 C25 -176.4(2) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
O3 C21 C26 S3 13.0(4) . . . . ?
C22 C21 C26 S3 -169.6(2) . . . . ?
C25 C26 S3 C36 133.8(2) . . . . ?
C21 C26 S3 C36 -55.2(3) . . . . ?
C23 C24 C27 C28 -7.1(4) . . . . ?
C25 C24 C27 C28 173.7(3) . . . . ?
C23 C24 C27 C29 113.3(3) . . . . ?
C25 C24 C27 C29 -65.9(3) . . . . ?
C23 C24 C27 C30 -127.2(3) . . . . ?
C25 C24 C27 C30 53.6(3) . . . . ?
C65 O4 C31 C32 92.5(3) . . . . ?
C65 O4 C31 C36 -91.2(3) . . . . ?
O4 C31 C32 C33 176.4(2) . . . . ?
C36 C31 C32 C33 0.0(4) . . . . ?
O4 C31 C32 S4 -13.0(4) . . . . ?
C36 C31 C32 S4 170.6(2) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
S4 C32 C33 C34 -171.3(2) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C32 C33 C34 C37 -179.5(3) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C37 C34 C35 C36 179.8(3) . . . . ?
C34 C35 C36 C31 -0.3(4) . . . . ?
C34 C35 C36 S3 171.2(2) . . . . ?
O4 C31 C36 C35 -176.2(2) . . . . ?
C32 C31 C36 C35 0.2(4) . . . . ?
O4 C31 C36 S3 12.9(4) . . . . ?
C32 C31 C36 S3 -170.7(2) . . . . ?
C26 S3 C36 C35 141.5(2) . . . . ?
C26 S3 C36 C31 -47.3(3) . . . . ?
C31 C32 S4 C2 54.8(3) . . . . ?
C33 C32 S4 C2 -134.2(2) . . . . ?
C3 C2 S4 C32 -153.1(2) . . . . ?
C1 C2 S4 C32 37.2(3) . . . . ?
C33 C34 C37 C39 1.9(4) . . . . ?
C35 C34 C37 C39 -177.6(3) . . . . ?
C33 C34 C37 C40 -118.4(3) . . . . ?
C35 C34 C37 C40 62.1(4) . . . . ?
C33 C34 C37 C38 122.2(3) . . . . ?
C35 C34 C37 C38 -57.3(4) . . . . ?
C1 O1 C41 C42 -175.1(2) . . . . ?
O1 C41 C42 N1 167.2(2) . . . . ?
C41 C42 N1 C43 164.5(3) . . . . ?
C42 N1 C43 N2 173.9(3) . . . . ?
C42 N1 C43 S5 -4.6(4) . . . . ?
N1 C43 N2 C44 167.6(3) . . . . ?
S5 C43 N2 C44 -14.0(5) . . . . ?
C43 N2 C44 C45 144.3(3) . . . . ?
C43 N2 C44 C49 -40.0(5) . . . . ?
C49 C44 C45 C46 -0.1(5) . . . . ?
N2 C44 C45 C46 175.8(3) . . . . ?
C44 C45 C46 C47 1.0(6) . . . . ?
C45 C46 C47 C48 -1.0(6) . . . . ?
C46 C47 C48 C49 0.0(6) . . . . ?
C45 C44 C49 C48 -0.9(5) . . . . ?
N2 C44 C49 C48 -176.5(3) . . . . ?
C47 C48 C49 C44 0.9(5) . . . . ?
C21 O3 C50 C51 162.5(3) . . . . ?
O3 C50 C51 N3 163.0(3) . . . . ?
C50 C51 N3 C52 80.8(4) . . . . ?
C51 N3 C52 N4 -179.6(3) . . . . ?
C51 N3 C52 S6 0.9(5) . . . . ?
N3 C52 N4 C53 -1.3(5) . . . . ?
S6 C52 N4 C53 178.2(3) . . . . ?
C52 N4 C53 C54 -52.4(5) . . . . ?
C52 N4 C53 C58 130.6(4) . . . . ?
C58 C53 C54 C55 -2.3(5) . . . . ?
N4 C53 C54 C55 -179.2(3) . . . . ?
C53 C54 C55 C56 1.6(5) . . . . ?
C54 C55 C56 C57 -0.3(6) . . . . ?
C55 C56 C57 C58 -0.2(7) . . . . ?
C56 C57 C58 C53 -0.4(6) . . . . ?
C54 C53 C58 C57 1.7(5) . . . . ?
N4 C53 C58 C57 178.7(3) . . . . ?
C11 O2 C59 C60 77.2(3) . . . . ?
O2 C59 C60 N5 83.7(3) . . . . ?
O2 C59 C60 C61 -95.5(4) . . . . ?
N5 C60 C61 C62 -1.4(6) . . . . ?
C59 C60 C61 C62 177.8(4) . . . . ?
C60 C61 C62 C63 0.0(7) . . . . ?
C61 C62 C63 C64 1.4(7) . . . . ?
C62 C63 C64 N5 -1.5(7) . . . . ?
C63 C64 N5 C60 0.0(6) . . . . ?
C61 C60 N5 C64 1.4(5) . . . . ?
C59 C60 N5 C64 -177.8(3) . . . . ?
C31 O4 C65 C66 -170.6(2) . . . . ?
O4 C65 C66 N6 -170.2(2) . . . . ?
O4 C65 C66 C67 9.4(4) . . . . ?
N6 C66 C67 C68 -1.8(4) . . . . ?
C65 C66 C67 C68 178.7(3) . . . . ?
C66 C67 C68 C69 1.8(5) . . . . ?
C67 C68 C69 C70 -0.7(5) . . . . ?
C68 C69 C70 N6 -0.7(5) . . . . ?
C67 C66 N6 C70 0.5(4) . . . . ?
C65 C66 N6 C70 -179.9(3) . . . . ?
C69 C70 N6 C66 0.8(5) . . . . ?
C41A O1A C1A C6A -94.3(3) . . . . ?
C41A O1A C1A C2A 86.7(3) . . . . ?
O1A C1A C2A C3A 179.1(2) . . . . ?
C6A C1A C2A C3A 0.1(4) . . . . ?
O1A C1A C2A S4A -11.8(4) . . . . ?
C6A C1A C2A S4A 169.2(2) . . . . ?
C1A C2A C3A C4A 1.6(4) . . . . ?
S4A C2A C3A C4A -168.5(2) . . . . ?
C2A C3A C4A C5A -2.7(4) . . . . ?
C2A C3A C4A C7A 177.2(2) . . . . ?
C3A C4A C5A C6A 2.2(4) . . . . ?
C7A C4A C5A C6A -177.8(2) . . . . ?
O1A C1A C6A C5A -179.6(2) . . . . ?
C2A C1A C6A C5A -0.6(4) . . . . ?
O1A C1A C6A S1A 11.5(4) . . . . ?
C2A C1A C6A S1A -169.49(19) . . . . ?
C4A C5A C6A C1A -0.6(4) . . . . ?
C4A C5A C6A S1A 169.1(2) . . . . ?
C1A C6A S1A C12A -54.9(3) . . . . ?
C5A C6A S1A C12A 135.7(2) . . . . ?
C3A C4A C7A C9A -3.2(4) . . . . ?
C5A C4A C7A C9A 176.8(3) . . . . ?
C3A C4A C7A C8A -123.3(3) . . . . ?
C5A C4A C7A C8A 56.7(3) . . . . ?
C3A C4A C7A C10A 117.3(3) . . . . ?
C5A C4A C7A C10A -62.8(3) . . . . ?
C46A O2A C11A C12A -88.3(3) . . . . ?
C46A O2A C11A C16A 93.4(3) . . . . ?
O2A C11A C12A C13A -178.5(2) . . . . ?
C16A C11A C12A C13A -0.2(4) . . . . ?
O2A C11A C12A S1A 8.5(4) . . . . ?
C16A C11A C12A S1A -173.1(2) . . . . ?
C6A S1A C12A C13A 148.2(2) . . . . ?
C6A S1A C12A C11A -38.5(3) . . . . ?
C11A C12A C13A C14A 0.3(4) . . . . ?
S1A C12A C13A C14A 173.9(2) . . . . ?
C12A C13A C14A C15A 0.0(4) . . . . ?
C12A C13A C14A C17A 178.9(2) . . . . ?
C13A C14A C15A C16A -0.6(4) . . . . ?
C17A C14A C15A C16A -179.4(3) . . . . ?
O2A C11A C16A C15A 178.0(2) . . . . ?
C12A C11A C16A C15A -0.3(4) . . . . ?
O2A C11A C16A S2A -9.4(4) . . . . ?
C12A C11A C16A S2A 172.2(2) . . . . ?
C14A C15A C16A C11A 0.7(4) . . . . ?
C14A C15A C16A S2A -172.5(2) . . . . ?
C11A C16A S2A C22A 47.2(3) . . . . ?
C15A C16A S2A C22A -139.9(2) . . . . ?
C15A C14A C17A C19A -118.6(3) . . . . ?
C13A C14A C17A C19A 62.6(3) . . . . ?
C15A C14A C17A C20A 0.4(4) . . . . ?
C13A C14A C17A C20A -178.4(3) . . . . ?
C15A C14A C17A C18A 120.7(3) . . . . ?
C13A C14A C17A C18A -58.1(4) . . . . ?
C45A O3A C21A C22A 102.4(3) . . . . ?
C45A O3A C21A C26A -79.7(3) . . . . ?
O3A C21A C22A C23A 178.8(2) . . . . ?
C26A C21A C22A C23A 0.9(4) . . . . ?
O3A C21A C22A S2A -10.9(4) . . . . ?
C26A C21A C22A S2A 171.2(2) . . . . ?
C16A S2A C22A C21A 54.9(3) . . . . ?
C16A S2A C22A C23A -134.4(2) . . . . ?
C21A C22A C23A C24A 1.4(4) . . . . ?
S2A C22A C23A C24A -169.4(2) . . . . ?
C22A C23A C24A C25A -2.4(4) . . . . ?
C22A C23A C24A C27A 178.2(3) . . . . ?
C23A C24A C25A C26A 1.0(4) . . . . ?
C27A C24A C25A C26A -179.6(3) . . . . ?
C24A C25A C26A C21A 1.3(4) . . . . ?
C24A C25A C26A S3A 173.4(2) . . . . ?
O3A C21A C26A C25A 179.9(2) . . . . ?
C22A C21A C26A C25A -2.3(4) . . . . ?
O3A C21A C26A S3A 8.2(4) . . . . ?
C22A C21A C26A S3A -174.0(2) . . . . ?
C25A C26A S3A C32A 127.6(2) . . . . ?
C21A C26A S3A C32A -60.6(3) . . . . ?
C23A C24A C27A C30A 121.8(3) . . . . ?
C25A C24A C27A C30A -57.5(4) . . . . ?
C23A C24A C27A C29A -118.1(3) . . . . ?
C25A C24A C27A C29A 62.6(4) . . . . ?
C23A C24A C27A C28A 1.7(4) . . . . ?
C25A C24A C27A C28A -177.7(3) . . . . ?
C52A O4A C31A C36A 109.6(3) . . . . ?
C52A O4A C31A C32A -72.5(3) . . . . ?
O4A C31A C32A C33A -179.1(3) . . . . ?
C36A C31A C32A C33A -1.2(4) . . . . ?
O4A C31A C32A S3A 8.0(4) . . . . ?
C36A C31A C32A S3A -174.0(2) . . . . ?
C26A S3A C32A C33A 143.8(2) . . . . ?
C26A S3A C32A C31A -43.0(3) . . . . ?
C31A C32A C33A C34A 0.1(5) . . . . ?
S3A C32A C33A C34A 173.6(2) . . . . ?
C32A C33A C34A C35A 0.9(5) . . . . ?
C32A C33A C34A C37A -177.6(3) . . . . ?
C33A C34A C35A C36A -0.8(4) . . . . ?
C37A C34A C35A C36A 177.7(3) . . . . ?
C34A C35A C36A C31A -0.3(4) . . . . ?
C34A C35A C36A S4A -172.8(2) . . . . ?
O4A C31A C36A C35A 179.3(2) . . . . ?
C32A C31A C36A C35A 1.3(4) . . . . ?
O4A C31A C36A S4A -8.8(4) . . . . ?
C32A C31A C36A S4A 173.3(2) . . . . ?
C1A C2A S4A C36A 44.2(3) . . . . ?
C3A C2A S4A C36A -146.2(2) . . . . ?
C35A C36A S4A C2A -132.9(2) . . . . ?
C31A C36A S4A C2A 54.7(3) . . . . ?
C33A C34A C37A C38A -46.6(4) . . . . ?
C35A C34A C37A C38A 135.0(3) . . . . ?
C33A C34A C37A C39A -166.4(3) . . . . ?
C35A C34A C37A C39A 15.1(5) . . . . ?
C33A C34A C37A C40A 72.1(4) . . . . ?
C35A C34A C37A C40A -106.3(4) . . . . ?
C1A O1A C41A C42A 144.6(2) . . . . ?
O1A C41A C42A N3A 66.6(3) . . . . ?
C41A C42A N3A C43A -83.6(4) . . . . ?
C42A N3A C43A N4A -169.9(3) . . . . ?
N3A C43A N4A C44A 173.1(3) . . . . ?
C43A N4A C44A C45A 76.6(4) . . . . ?
C21A O3A C45A C44A -153.3(3) . . . . ?
N4A C44A C45A O3A -60.7(4) . . . . ?
C11A O2A C46A C47A -177.4(2) . . . . ?
O2A C46A C47A N1A 165.2(3) . . . . ?
O2A C46A C47A C48A -15.9(5) . . . . ?
N1A C47A C48A C49A 0.6(5) . . . . ?
C46A C47A C48A C49A -178.1(3) . . . . ?
C47A C48A C49A C50A -1.5(5) . . . . ?
C48A C49A C50A C51A 0.9(5) . . . . ?
C49A C50A C51A N1A 0.5(6) . . . . ?
C48A C47A N1A C51A 0.8(5) . . . . ?
C46A C47A N1A C51A 179.6(3) . . . . ?
C50A C51A N1A C47A -1.4(6) . . . . ?
C31A O4A C52A C53A -80.3(3) . . . . ?
O4A C52A C53A N2A -96.0(3) . . . . ?
O4A C52A C53A C54A 83.9(4) . . . . ?
N2A C53A C54A C55A 0.0(6) . . . . ?
C52A C53A C54A C55A -179.9(4) . . . . ?
C53A C54A C55A C56A 0.1(6) . . . . ?
C54A C55A C56A C57A -0.2(7) . . . . ?
C55A C56A C57A N2A 0.2(7) . . . . ?
C54A C53A N2A C57A 0.0(5) . . . . ?
C52A C53A N2A C57A 180.0(3) . . . . ?
C56A C57A N2A C53A -0.2(6) . . . . ?
