#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:08:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178459 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/80/4028083.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_4028083
loop_
_publ_author_name
'Anna G. Slater'
'E. Stephen Davies'
'Stephen P. Argent'
'William Lewis'
'Alexander J. Blake'
'Jonathan McMaster'
'Neil R. Champness'
_publ_section_title
;
 Bis-thioether-Substituted Perylene Diimides: Structural, Electrochemical,
 and Spectroelectrochemical Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2853
_journal_page_last               2862
_journal_paper_doi               10.1021/jo400026r
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         '(C52 H54 N2 O4 S2), 0.25(C4 H10 O)'
_chemical_formula_sum            'C53 H56.5 N2 O4.25 S2'
_chemical_formula_weight         853.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_audit_update_record
;
Collected by: WL/SA (12/6/2009)
Processed by: WL (16/6/2009)
Structure Solution by: AGP/SPA (??/?/2009)
Structure Refinement by: AGP/SPA (??/?/2009)
CIF checked (AJB/WL only): (29/3/2009)
;
_cell_angle_alpha                97.366(1)
_cell_angle_beta                 101.544(1)
_cell_angle_gamma                100.972(1)
_cell_formula_units_Z            4
_cell_length_a                   15.0385(4)
_cell_length_b                   15.1515(4)
_cell_length_c                   20.2535(5)
_cell_measurement_reflns_used    34947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.386
_cell_measurement_theta_min      2.195
_cell_volume                     4372.0(2)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    ' ?'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95337
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, 1996)'
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1818
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.50
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         19815
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0416
_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)+(0.056P)²+1.378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                14889
_reflns_number_total             19815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo400026r_si_002_1.cif
_cod_data_source_block           1a
_cod_database_code               4028083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
S5A S Uani 0.37133(3) -0.00103(3) 0.06176(2) 1.000 0.0276(1) . .
S6A S Uani 0.19268(3) -0.21049(3) 0.36836(2) 1.000 0.0251(1) . .
O22A O Uani 0.64066(9) 0.20579(9) 0.26144(7) 1.000 0.0408(4) . .
O25A O Uani 0.56439(9) 0.18077(10) 0.46608(6) 1.000 0.0439(4) . .
O27A O Uani -0.12064(8) -0.30727(9) 0.18204(6) 1.000 0.0363(4) . .
O30A O Uani -0.11193(8) -0.13380(9) 0.01461(6) 1.000 0.0354(4) . .
N23A N Uani 0.60363(9) 0.19399(9) 0.36438(7) 1.000 0.0295(4) . .
N28A N Uani -0.11748(9) -0.21944(9) 0.09883(7) 1.000 0.0279(4) . .
C1A C Uani 0.38483(11) 0.03298(10) 0.15170(8) 1.000 0.0245(4) . .
C2A C Uani 0.47216(11) 0.08811(11) 0.18749(9) 1.000 0.0276(5) . .
C3A C Uani 0.49445(11) 0.11094(10) 0.25772(8) 1.000 0.0260(4) . .
C4A C Uani 0.45788(11) 0.09042(11) 0.36797(8) 1.000 0.0264(5) . .
C5A C Uani 0.40035(11) 0.04753(11) 0.40460(8) 1.000 0.0286(5) . .
C6A C Uani 0.31908(11) -0.01663(11) 0.37111(8) 1.000 0.0261(5) . .
C7A C Uani 0.15238(11) -0.17108(11) 0.29052(8) 1.000 0.0235(4) . .
C8A C Uani 0.06152(11) -0.21759(11) 0.25483(8) 1.000 0.0254(5) . .
C9A C Uani 0.01942(11) -0.19749(11) 0.19362(8) 1.000 0.0245(5) . .
C10A C Uani 0.02821(11) -0.11410(11) 0.09837(8) 1.000 0.0250(5) . .
C11A C Uani 0.07979(11) -0.05557(11) 0.06621(8) 1.000 0.0267(5) . .
C12A C Uani 0.17375(11) -0.01821(11) 0.09494(8) 1.000 0.0253(5) . .
C13A C Uani 0.21823(11) -0.03623(10) 0.15743(8) 1.000 0.0226(4) . .
C14A C Uani 0.31754(11) 0.00303(10) 0.18804(8) 1.000 0.0225(4) . .
C15A C Uani 0.34595(10) 0.01292(10) 0.26106(8) 1.000 0.0227(4) . .
C16A C Uani 0.43303(11) 0.07173(10) 0.29579(8) 1.000 0.0242(4) . .
C17A C Uani 0.29007(10) -0.03600(10) 0.29988(8) 1.000 0.0226(4) . .
C18A C Uani 0.20288(10) -0.10206(10) 0.26327(8) 1.000 0.0224(4) . .
C19A C Uani 0.16454(10) -0.09060(10) 0.19463(8) 1.000 0.0223(4) . .
C20A C Uani 0.07049(10) -0.13396(10) 0.16196(8) 1.000 0.0227(4) . .
C21A C Uani 0.58511(11) 0.17299(11) 0.29290(9) 1.000 0.0296(5) . .
C24A C Uani 0.54455(12) 0.15743(12) 0.40408(9) 1.000 0.0312(5) . .
C26A C Uani -0.07740(11) -0.24671(11) 0.15922(8) 1.000 0.0279(5) . .
C29A C Uani -0.07121(11) -0.15467(11) 0.06665(8) 1.000 0.0275(5) . .
C31A C Uani 0.68918(12) 0.26210(12) 0.40124(10) 1.000 0.0341(5) . .
C32A C Uani 0.76458(12) 0.21985(13) 0.43830(10) 1.000 0.0367(6) . .
C33A C Uani 0.80930(15) 0.16481(15) 0.39222(11) 1.000 0.0479(7) . .
C34A C Uani 0.87682(17) 0.11716(19) 0.43291(14) 1.000 0.0678(9) . .
C41A C Uani -0.21370(11) -0.26756(12) 0.06347(9) 1.000 0.0309(5) . .
C42A C Uani -0.21325(12) -0.34785(12) 0.01021(9) 1.000 0.0330(5) . .
C43A C Uani -0.31045(12) -0.40293(12) -0.02538(9) 1.000 0.0343(5) . .
C44A C Uani -0.30884(16) -0.47534(14) -0.08402(11) 1.000 0.0516(7) . .
C50A C Uani 0.40626(11) -0.11224(11) 0.05925(8) 1.000 0.0256(5) . .
C51A C Uani 0.50737(12) -0.10194(12) 0.09784(9) 1.000 0.0328(5) . .
C52A C Uani 0.39629(13) -0.14648(13) -0.01744(8) 1.000 0.0325(5) . .
C53A C Uani 0.34100(12) -0.18124(11) 0.08694(9) 1.000 0.0289(5) . .
C54A C Uani 0.36862(13) -0.27418(12) 0.07822(9) 1.000 0.0330(5) . .
C55A C Uani 0.46905(14) -0.26334(13) 0.11727(10) 1.000 0.0390(6) . .
C56A C Uani 0.53411(13) -0.19509(13) 0.08883(10) 1.000 0.0387(6) . .
C57A C Uani 0.52446(13) -0.22904(14) 0.01263(11) 1.000 0.0428(6) . .
C58A C Uani 0.42363(13) -0.23926(13) -0.02632(9) 1.000 0.0376(6) . .
C59A C Uani 0.35951(13) -0.30824(13) 0.00203(9) 1.000 0.0377(6) . .
C60A C Uani 0.26421(11) -0.28961(10) 0.34221(8) 1.000 0.0237(4) . .
C61A C Uani 0.35503(12) -0.23992(12) 0.32778(10) 1.000 0.0336(5) . .
C62A C Uani 0.20885(12) -0.36144(12) 0.28034(9) 1.000 0.0313(5) . .
C63A C Uani 0.28640(12) -0.33647(12) 0.40450(8) 1.000 0.0296(5) . .
C64A C Uani 0.34554(13) -0.40590(13) 0.38972(10) 1.000 0.0357(6) . .
C65A C Uani 0.43637(13) -0.35613(14) 0.37498(11) 1.000 0.0423(6) . .
C66A C Uani 0.41328(13) -0.31008(14) 0.31237(11) 1.000 0.0422(6) . .
C67A C Uani 0.35750(16) -0.38235(15) 0.25030(11) 1.000 0.0473(7) . .
C68A C Uani 0.26737(14) -0.43146(13) 0.26537(10) 1.000 0.0396(6) . .
C69A C Uani 0.29061(14) -0.47779(13) 0.32763(11) 1.000 0.0409(6) . .
S5B S Uani 0.29127(3) 0.23381(3) 0.48557(2) 1.000 0.0263(1) . .
S6B S Uani -0.02514(3) 0.19748(3) 0.11011(2) 1.000 0.0306(1) . .
O22B O Uani 0.54804(8) 0.40001(9) 0.37464(6) 1.000 0.0348(4) . .
O25B O Uani 0.45993(9) 0.32051(9) 0.14257(6) 1.000 0.0382(4) . .
O27B O Uani -0.23429(9) -0.08870(10) 0.17142(7) 1.000 0.0456(4) . .
O30B O Uani -0.08524(9) -0.15288(10) 0.37254(8) 1.000 0.0470(5) . .
N23B N Uani 0.50484(9) 0.36071(9) 0.25854(7) 1.000 0.0273(4) . .
N28B N Uani -0.16129(10) -0.12055(10) 0.27249(8) 1.000 0.0341(4) . .
C1B C Uani 0.29804(11) 0.23650(11) 0.39862(8) 1.000 0.0242(4) . .
C2B C Uani 0.38074(11) 0.29346(11) 0.39173(8) 1.000 0.0249(5) . .
C3B C Uani 0.39822(11) 0.30348(11) 0.32869(8) 1.000 0.0239(5) . .
C4B C Uani 0.34632(11) 0.27183(11) 0.20383(8) 1.000 0.0257(5) . .
C5B C Uani 0.27761(12) 0.23459(11) 0.14566(8) 1.000 0.0278(5) . .
C6B C Uani 0.18904(12) 0.19209(11) 0.15086(8) 1.000 0.0273(5) . .
C7B C Uani -0.00643(12) 0.12205(11) 0.17013(8) 1.000 0.0278(5) . .
C8B C Uani -0.08480(12) 0.05475(12) 0.17100(9) 1.000 0.0317(5) . .
C9B C Uani -0.08295(11) 0.00160(11) 0.22124(9) 1.000 0.0292(5) . .
C10B C Uani -0.00507(11) -0.03004(11) 0.33088(9) 1.000 0.0281(5) . .
C11B C Uani 0.06952(12) -0.00880(11) 0.38646(9) 1.000 0.0297(5) . .
C12B C Uani 0.14450(11) 0.06371(11) 0.39048(8) 1.000 0.0277(5) . .
C13B C Uani 0.14951(11) 0.11398(11) 0.33783(8) 1.000 0.0241(5) . .
C14B C Uani 0.23000(11) 0.18915(10) 0.33989(8) 1.000 0.0230(4) . .
C15B C Uani 0.24191(11) 0.21067(10) 0.27458(8) 1.000 0.0231(4) . .
C16B C Uani 0.32888(11) 0.26261(10) 0.26884(8) 1.000 0.0236(4) . .
C17B C Uani 0.16927(11) 0.18101(10) 0.21389(8) 1.000 0.0241(4) . .
C18B C Uani 0.07701(11) 0.13211(11) 0.21929(8) 1.000 0.0249(4) . .
C19B C Uani 0.07484(11) 0.08897(10) 0.27781(8) 1.000 0.0243(5) . .
C20B C Uani -0.00462(11) 0.02003(11) 0.27700(8) 1.000 0.0265(5) . .
C21B C Uani 0.48894(11) 0.35906(11) 0.32423(8) 1.000 0.0264(5) . .
C24B C Uani 0.43979(11) 0.31833(11) 0.19765(8) 1.000 0.0277(5) . .
C26B C Uani -0.16581(12) -0.07139(12) 0.21856(9) 1.000 0.0339(5) . .
C29B C Uani -0.08521(12) -0.10586(12) 0.32831(10) 1.000 0.0335(5) . .
C31B C Uani 0.59852(12) 0.40835(12) 0.25353(9) 0.826(5) 0.0314(5) . .
C32B C Uani 0.61106(17) 0.51059(14) 0.25878(11) 0.826(5) 0.0486(7) . .
C33B C Uani 0.56565(17) 0.54329(18) 0.19846(12) 0.826(5) 0.0420(8) . .
C34B C Uani 0.6123(2) 0.5289(2) 0.13680(13) 0.826(5) 0.0759(13) . .
C41B C Uani -0.24256(13) -0.19515(13) 0.26941(11) 0.681(5) 0.0404(6) . .
C42B C Uani -0.3249(2) -0.1576(2) 0.2873(2) 0.681(5) 0.0430(11) . .
C43B C Uani -0.3019(2) -0.1014(2) 0.35758(16) 0.681(5) 0.0418(10) . .
C44B C Uani -0.38772(19) -0.06736(18) 0.37244(16) 0.681(5) 0.0725(10) . .
C50B C Uani 0.21984(11) 0.31790(11) 0.50095(8) 1.000 0.0244(4) . .
C51B C Uani 0.26376(12) 0.41188(11) 0.48754(9) 1.000 0.0298(5) . .
C52B C Uani 0.22010(12) 0.32387(12) 0.57744(8) 1.000 0.0282(5) . .
C53B C Uani 0.11956(11) 0.28610(12) 0.45853(9) 1.000 0.0309(5) . .
C54B C Uani 0.06240(13) 0.35550(13) 0.47874(9) 1.000 0.0359(6) . .
C55B C Uani 0.10624(14) 0.44929(14) 0.46465(10) 1.000 0.0410(6) . .
C56B C Uani 0.20613(14) 0.48063(12) 0.50717(9) 1.000 0.0356(6) . .
C57B C Uani 0.20661(14) 0.48701(13) 0.58333(10) 1.000 0.0387(6) . .
C58B C Uani 0.16311(13) 0.39295(12) 0.59725(9) 1.000 0.0328(5) . .
C59B C Uani 0.06287(13) 0.36099(13) 0.55499(9) 1.000 0.0367(6) . .
C60B C Uani -0.05403(11) 0.29141(11) 0.16430(8) 1.000 0.0259(5) . .
C61B C Uani -0.08487(12) 0.35323(13) 0.11385(9) 1.000 0.0321(5) . .
C62B C Uani -0.13339(12) 0.25784(12) 0.19867(9) 1.000 0.0326(5) . .
C63B C Uani 0.03165(11) 0.34575(12) 0.21880(8) 1.000 0.0288(5) . .
C64B C Uani 0.00637(12) 0.42835(12) 0.25734(9) 1.000 0.0317(5) . .
C65B C Uani -0.02502(13) 0.48964(13) 0.20683(10) 1.000 0.0378(6) . .
C66B C Uani -0.11064(13) 0.43531(13) 0.15233(10) 1.000 0.0367(6) . .
C67B C Uani -0.18944(13) 0.40187(14) 0.18699(11) 1.000 0.0429(6) . .
C68B C Uani -0.15806(13) 0.34064(13) 0.23741(10) 1.000 0.0374(6) . .
C69B C Uani -0.07258(14) 0.39451(13) 0.29181(9) 1.000 0.0381(6) . .
C44C C Uani -0.38772(19) -0.06736(18) 0.37244(16) 0.319(5) 0.0725(10) . .
C31C C Uani 0.59852(12) 0.40835(12) 0.25353(9) 0.174(5) 0.0314(5) . .
C32C C Uani 0.61106(17) 0.51059(14) 0.25878(11) 0.174(5) 0.0486(7) . .
C33C C Uani 0.6529(7) 0.5649(6) 0.2187(5) 0.174(5) 0.032(3) . .
C34C C Uani 0.6123(2) 0.5289(2) 0.13680(13) 0.174(5) 0.0759(13) . .
C41C C Uani -0.24256(13) -0.19515(13) 0.26941(11) 0.319(5) 0.0404(6) . .
C42C C Uani -0.2980(5) -0.1716(4) 0.3247(4) 0.319(5) 0.0392(19) . .
C43C C Uani -0.3491(5) -0.0986(5) 0.3073(4) 0.319(5) 0.050(3) . .
O1S O Uani 0.00000 -0.50000 0.00000 1.000 0.0694(12) . .
C2S C Uani 0.0191(3) -0.4117(3) 0.0442(2) 0.506(6) 0.0417(16) . .
C2S' C Uani 0.0717(3) -0.4591(3) 0.0344(2) 0.494(6) 0.0446(16) . .
C3S C Uani 0.1180(4) -0.3672(4) 0.0799(3) 0.506(6) 0.0488(17) . .
C3S' C Uani 0.0666(5) -0.3670(4) 0.0717(3) 0.494(6) 0.051(2) . .
H5BA H Uiso 0.29050 0.23780 0.10190 1.000 0.0330 calc R
H6BA H Uiso 0.14120 0.17020 0.11040 1.000 0.0330 calc R
H8BA H Uiso -0.14000 0.04590 0.13620 1.000 0.0380 calc R
H11B H Uiso 0.07010 -0.04360 0.42230 1.000 0.0360 calc R
H12B H Uiso 0.19370 0.07920 0.43040 1.000 0.0330 calc R
H31C H Uiso 0.61010 0.38300 0.20930 0.826(5) 0.0380 calc .
H31D H Uiso 0.64580 0.39550 0.29040 0.826(5) 0.0380 calc .
H2BA H Uiso 0.42540 0.32570 0.43180 1.000 0.0300 calc R
H41D H Uiso -0.26250 -0.23200 0.22280 0.681(5) 0.0490 calc .
H42C H Uiso -0.34510 -0.11970 0.25330 0.681(5) 0.0520 calc .
H42D H Uiso -0.37780 -0.20940 0.28380 0.681(5) 0.0520 calc .
H43C H Uiso -0.25010 -0.04840 0.36120 0.681(5) 0.0500 calc .
H43D H Uiso -0.28130 -0.13860 0.39200 0.681(5) 0.0500 calc .
H44D H Uiso -0.36920 -0.02350 0.41540 0.681(5) 0.1090 calc .
H44E H Uiso -0.43520 -0.11930 0.37630 0.681(5) 0.1090 calc .
H32C H Uiso 0.58720 0.53370 0.29820 0.826(5) 0.0580 calc .
H32D H Uiso 0.67860 0.53800 0.26900 0.826(5) 0.0580 calc .
H33C H Uiso 0.56770 0.60910 0.21090 0.826(5) 0.0500 calc .
H33D H Uiso 0.49940 0.51070 0.18430 0.826(5) 0.0500 calc .
H34D H Uiso 0.58380 0.55770 0.09980 0.826(5) 0.1140 calc .
H34E H Uiso 0.60340 0.46340 0.12030 0.826(5) 0.1140 calc .
H34F H Uiso 0.67900 0.55670 0.15150 0.826(5) 0.1140 calc .
H41C H Uiso -0.22420 -0.23560 0.30190 0.681(5) 0.0490 calc .
H55C H Uiso 0.10580 0.44530 0.41540 1.000 0.0490 calc R
H55D H Uiso 0.06950 0.49410 0.47660 1.000 0.0490 calc R
H56B H Uiso 0.23420 0.54200 0.49820 1.000 0.0430 calc R
H57C H Uiso 0.17070 0.53200 0.59660 1.000 0.0460 calc R
H57D H Uiso 0.27130 0.50780 0.61100 1.000 0.0460 calc R
H58B H Uiso 0.16350 0.39720 0.64700 1.000 0.0390 calc R
H59C H Uiso 0.02530 0.40440 0.56830 1.000 0.0440 calc R
H59D H Uiso 0.03500 0.30030 0.56390 1.000 0.0440 calc R
H61C H Uiso -0.13930 0.31840 0.07780 1.000 0.0380 calc R
H61D H Uiso -0.03380 0.37490 0.09170 1.000 0.0380 calc R
H62C H Uiso -0.11380 0.21760 0.23090 1.000 0.0390 calc R
H62D H Uiso -0.18870 0.22240 0.16360 1.000 0.0390 calc R
H63C H Uiso 0.08310 0.36690 0.19680 1.000 0.0350 calc R
H63D H Uiso 0.05260 0.30630 0.25130 1.000 0.0350 calc R
H64B H Uiso 0.06210 0.46390 0.29300 1.000 0.0380 calc R
H65C H Uiso -0.04050 0.54330 0.23150 1.000 0.0450 calc R
H65D H Uiso 0.02600 0.51180 0.18470 1.000 0.0450 calc R
H66B H Uiso -0.13130 0.47530 0.11940 1.000 0.0440 calc R
H67C H Uiso -0.20620 0.45480 0.21160 1.000 0.0520 calc R
H67D H Uiso -0.24520 0.36730 0.15200 1.000 0.0520 calc R
H68B H Uiso -0.20960 0.31900 0.25990 1.000 0.0450 calc R
H69C H Uiso -0.05230 0.35510 0.32460 1.000 0.0460 calc R
H69D H Uiso -0.08840 0.44720 0.31750 1.000 0.0460 calc R
H44F H Uiso -0.41320 -0.03770 0.33500 0.681(5) 0.1090 calc .
H51C H Uiso 0.26490 0.40820 0.43860 1.000 0.0360 calc R
H51D H Uiso 0.32860 0.43210 0.51500 1.000 0.0360 calc R
H52C H Uiso 0.19270 0.26310 0.58650 1.000 0.0340 calc R
H52D H Uiso 0.28480 0.34350 0.60520 1.000 0.0340 calc R
H53C H Uiso 0.09170 0.22510 0.46700 1.000 0.0370 calc R
H53D H Uiso 0.11890 0.28130 0.40920 1.000 0.0370 calc R
H54B H Uiso -0.00310 0.33520 0.45100 1.000 0.0430 calc R
H31E H Uiso 0.61010 0.38300 0.20930 0.174(5) 0.0380 calc .
H31F H Uiso 0.64580 0.39550 0.29040 0.174(5) 0.0380 calc .
H32E H Uiso 0.54780 0.52240 0.25440 0.174(5) 0.0580 calc .
H32F H Uiso 0.64500 0.53670 0.30650 0.174(5) 0.0580 calc .
H33E H Uiso 0.72070 0.56750 0.22990 0.174(5) 0.0390 calc .
H33F H Uiso 0.64410 0.62770 0.23010 0.174(5) 0.0390 calc .
H34G H Uiso 0.64540 0.56980 0.11140 0.174(5) 0.1140 calc .
H34H H Uiso 0.54570 0.52840 0.12480 0.174(5) 0.1140 calc .
H34I H Uiso 0.62140 0.46700 0.12490 0.174(5) 0.1140 calc .
H41E H Uiso -0.22080 -0.25160 0.27650 0.319(5) 0.0490 calc .
H41F H Uiso -0.28460 -0.20680 0.22340 0.319(5) 0.0490 calc .
H42E H Uiso -0.34310 -0.22720 0.32740 0.319(5) 0.0470 calc .
H42F H Uiso -0.25430 -0.15050 0.37000 0.319(5) 0.0470 calc .
H43E H Uiso -0.40120 -0.12280 0.26670 0.319(5) 0.0600 calc .
H43F H Uiso -0.30660 -0.04630 0.29720 0.319(5) 0.0600 calc .
H44G H Uiso -0.42070 -0.01870 0.36350 0.319(5) 0.1090 calc .
H44H H Uiso -0.33560 -0.04480 0.41240 0.319(5) 0.1090 calc .
H44I H Uiso -0.43060 -0.11950 0.38130 0.319(5) 0.1090 calc .
H2AA H Uiso 0.51650 0.10990 0.16260 1.000 0.0330 calc R
H5AA H Uiso 0.41610 0.06170 0.45320 1.000 0.0340 calc R
H6AA H Uiso 0.28240 -0.04810 0.39760 1.000 0.0310 calc R
H8AA H Uiso 0.02850 -0.26420 0.27370 1.000 0.0300 calc R
H11A H Uiso 0.05100 -0.04070 0.02420 1.000 0.0320 calc R
H12A H Uiso 0.20850 0.02060 0.07130 1.000 0.0300 calc R
H31A H Uiso 0.67300 0.30600 0.43500 1.000 0.0410 calc R
H31B H Uiso 0.71420 0.29660 0.36810 1.000 0.0410 calc R
H32A H Uiso 0.81370 0.26940 0.46890 1.000 0.0440 calc R
H32B H Uiso 0.73710 0.17980 0.46740 1.000 0.0440 calc R
H33A H Uiso 0.84320 0.20570 0.36660 1.000 0.0570 calc R
H33B H Uiso 0.76020 0.11850 0.35860 1.000 0.0570 calc R
H34A H Uiso 0.90950 0.08770 0.40230 1.000 0.1020 calc R
H34B H Uiso 0.84220 0.07100 0.45360 1.000 0.1020 calc R
H34C H Uiso 0.92210 0.16220 0.46900 1.000 0.1020 calc R
H41A H Uiso -0.24640 -0.22470 0.04090 1.000 0.0370 calc R
H41B H Uiso -0.24770 -0.28980 0.09730 1.000 0.0370 calc R
H42A H Uiso -0.18150 -0.32480 -0.02450 1.000 0.0400 calc R
H42B H Uiso -0.17720 -0.38840 0.03270 1.000 0.0400 calc R
H43A H Uiso -0.33950 -0.43260 0.00830 1.000 0.0410 calc R
H43B H Uiso -0.34910 -0.36120 -0.04310 1.000 0.0410 calc R
H44A H Uiso -0.37160 -0.51370 -0.10220 1.000 0.0770 calc R
H44B H Uiso -0.26610 -0.51330 -0.06750 1.000 0.0770 calc R
H44C H Uiso -0.28790 -0.44580 -0.12020 1.000 0.0770 calc R
H51A H Uiso 0.51430 -0.07910 0.14700 1.000 0.0390 calc R
H51B H Uiso 0.54920 -0.05730 0.07980 1.000 0.0390 calc R
H52A H Uiso 0.33120 -0.15290 -0.04270 1.000 0.0390 calc R
H52B H Uiso 0.43710 -0.10190 -0.03620 1.000 0.0390 calc R
H53A H Uiso 0.27580 -0.18780 0.06170 1.000 0.0350 calc R
H53B H Uiso 0.34550 -0.15930 0.13590 1.000 0.0350 calc R
H54A H Uiso 0.32650 -0.31920 0.09660 1.000 0.0400 calc R
H55A H Uiso 0.48670 -0.32320 0.11260 1.000 0.0470 calc R
H55B H Uiso 0.47500 -0.24130 0.16650 1.000 0.0470 calc R
H56A H Uiso 0.59990 -0.18860 0.11420 1.000 0.0460 calc R
H57A H Uiso 0.54240 -0.28860 0.00650 1.000 0.0510 calc R
H57B H Uiso 0.56660 -0.18510 -0.00570 1.000 0.0510 calc R
H58A H Uiso 0.41760 -0.26160 -0.07600 1.000 0.0450 calc R
H59A H Uiso 0.37670 -0.36820 -0.00400 1.000 0.0450 calc R
H59B H Uiso 0.29420 -0.31600 -0.02330 1.000 0.0450 calc R
H61A H Uiso 0.39040 -0.19340 0.36800 1.000 0.0400 calc R
H61B H Uiso 0.34120 -0.20870 0.28810 1.000 0.0400 calc R
H62A H Uiso 0.19350 -0.33180 0.24000 1.000 0.0380 calc R
H62B H Uiso 0.14980 -0.39270 0.28990 1.000 0.0380 calc R
H63A H Uiso 0.22780 -0.36810 0.41440 1.000 0.0360 calc R
H63B H Uiso 0.32090 -0.29020 0.44510 1.000 0.0360 calc R
H64A H Uiso 0.36020 -0.43620 0.43040 1.000 0.0430 calc R
H65A H Uiso 0.47520 -0.40020 0.36600 1.000 0.0510 calc R
H65B H Uiso 0.47190 -0.30960 0.41520 1.000 0.0510 calc R
H66A H Uiso 0.47230 -0.27830 0.30210 1.000 0.0510 calc R
H67A H Uiso 0.34300 -0.35270 0.20990 1.000 0.0570 calc R
H67B H Uiso 0.39510 -0.42700 0.23980 1.000 0.0570 calc R
H68A H Uiso 0.23150 -0.47860 0.22480 1.000 0.0480 calc R
H69A H Uiso 0.23240 -0.51040 0.33750 1.000 0.0490 calc R
H69B H Uiso 0.32790 -0.52300 0.31780 1.000 0.0490 calc R
H2SB H Uiso -0.00560 -0.36880 0.01630 0.506(6) 0.0500 calc .
H2SA H Uiso -0.01720 -0.41860 0.07970 0.506(6) 0.0500 calc .
H3SC H Uiso 0.14200 -0.40470 0.11230 0.506(6) 0.0730 calc .
H3SA H Uiso 0.12060 -0.30650 0.10480 0.506(6) 0.0730 calc .
H3SB H Uiso 0.15620 -0.36140 0.04610 0.506(6) 0.0730 calc .
H2SC H Uiso 0.11730 -0.44930 0.00550 0.494(6) 0.0540 calc .
H2SD H Uiso 0.09440 -0.49580 0.06850 0.494(6) 0.0540 calc .
H3SD H Uiso 0.12730 -0.33770 0.10220 0.494(6) 0.0770 calc .
H3SE H Uiso 0.01940 -0.37590 0.09870 0.494(6) 0.0770 calc .
H3SF H Uiso 0.05000 -0.32800 0.03830 0.494(6) 0.0770 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C14A C1A C2A 119.65(14) . .
C14A C1A S5A 124.21(12) . .
C2A C1A S5A 115.97(12) . .
C3A C2A C1A 121.44(15) . .
C3A C2A H2AA 119.3 . .
C1A C2A H2AA 119.3 . .
C2A C3A C16A 119.79(15) . .
C2A C3A C21A 119.55(15) . .
C16A C3A C21A 120.58(15) . .
C5A C4A C16A 119.76(15) . .
C5A C4A C24A 120.09(15) . .
C16A C4A C24A 120.14(15) . .
C4A C5A C6A 120.57(15) . .
C4A C5A H5AA 119.7 . .
C6A C5A H5AA 119.7 . .
C5A C6A C17A 121.96(15) . .
C5A C6A H6AA 119.0 . .
C17A C6A H6AA 119.0 . .
C18A C7A C8A 120.01(14) . .
C18A C7A S6A 126.30(12) . .
C8A C7A S6A 113.68(12) . .
C9A C8A C7A 121.96(15) . .
C9A C8A H8AA 119.0 . .
C7A C8A H8AA 119.0 . .
C8A C9A C20A 119.63(14) . .
C8A C9A C26A 119.73(14) . .
C20A C9A C26A 120.54(14) . .
C11A C10A C20A 119.65(14) . .
C11A C10A C29A 119.88(15) . .
C20A C10A C29A 120.46(14) . .
C10A C11A C12A 120.43(15) . .
C10A C11A H11A 119.8 . .
C12A C11A H11A 119.8 . .
C11A C12A C13A 121.75(15) . .
C11A C12A H12A 119.1 . .
C13A C12A H12A 119.1 . .
C12A C13A C19A 118.94(14) . .
C12A C13A C14A 122.00(14) . .
C19A C13A C14A 118.97(13) . .
C1A C14A C15A 118.47(14) . .
C1A C14A C13A 125.27(14) . .
C15A C14A C13A 116.24(13) . .
C16A C15A C17A 119.07(14) . .
C16A C15A C14A 119.08(14) . .
C17A C15A C14A 121.84(14) . .
C4A C16A C3A 120.18(14) . .
C4A C16A C15A 120.08(14) . .
C3A C16A C15A 119.75(14) . .
C6A C17A C15A 118.06(14) . .
C6A C17A C18A 122.90(14) . .
C15A C17A C18A 119.00(13) . .
C7A C18A C19A 117.79(13) . .
C7A C18A C17A 126.14(14) . .
C19A C18A C17A 115.98(13) . .
C20A C19A C13A 118.15(14) . .
C20A C19A C18A 119.92(14) . .
C13A C19A C18A 121.93(14) . .
C10A C20A C9A 120.00(14) . .
C10A C20A C19A 120.54(14) . .
C9A C20A C19A 119.46(14) . .
O22A C21A N23A 121.07(15) . .
O22A C21A C3A 122.03(16) . .
N23A C21A C3A 116.89(14) . .
C24A N23A C21A 124.38(14) . .
C24A N23A C31A 116.76(14) . .
C21A N23A C31A 118.81(14) . .
O25A C24A N23A 120.59(15) . .
O25A C24A C4A 121.89(16) . .
N23A C24A C4A 117.51(15) . .
O27A C26A N28A 121.06(15) . .
O27A C26A C9A 122.39(15) . .
N28A C26A C9A 116.56(14) . .
C29A N28A C26A 124.93(13) . .
C29A N28A C41A 117.28(14) . .
C26A N28A C41A 117.62(14) . .
O30A C29A N28A 120.65(15) . .
O30A C29A C10A 122.35(16) . .
N28A C29A C10A 117.01(14) . .
N23A C31A C32A 113.32(14) . .
N23A C31A H31A 108.9 . .
C32A C31A H31A 108.9 . .
N23A C31A H31B 108.9 . .
C32A C31A H31B 108.9 . .
H31A C31A H31B 107.7 . .
C33A C32A C31A 114.99(16) . .
C33A C32A H32A 108.5 . .
C31A C32A H32A 108.5 . .
C33A C32A H32B 108.5 . .
C31A C32A H32B 108.5 . .
H32A C32A H32B 107.5 . .
C32A C33A C34A 111.62(19) . .
C32A C33A H33A 109.3 . .
C34A C33A H33A 109.3 . .
C32A C33A H33B 109.3 . .
C34A C33A H33B 109.3 . .
H33A C33A H33B 108.0 . .
C33A C34A H34A 109.5 . .
C33A C34A H34B 109.5 . .
H34A C34A H34B 109.5 . .
C33A C34A H34C 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
N28A C41A C42A 110.60(13) . .
N28A C41A H41A 109.5 . .
C42A C41A H41A 109.5 . .
N28A C41A H41B 109.5 . .
C42A C41A H41B 109.5 . .
H41A C41A H41B 108.1 . .
C43A C42A C41A 112.99(14) . .
C43A C42A H42A 109.0 . .
C41A C42A H42A 109.0 . .
C43A C42A H42B 109.0 . .
C41A C42A H42B 109.0 . .
H42A C42A H42B 107.8 . .
C44A C43A C42A 111.95(16) . .
C44A C43A H43A 109.2 . .
C42A C43A H43A 109.2 . .
C44A C43A H43B 109.2 . .
C42A C43A H43B 109.2 . .
H43A C43A H43B 107.9 . .
C43A C44A H44A 109.5 . .
C43A C44A H44B 109.5 . .
H44A C44A H44B 109.5 . .
C43A C44A H44C 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
C1A S5A C50A 101.00(7) . .
C51A C50A C53A 110.13(14) . .
C51A C50A C52A 109.51(13) . .
C53A C50A C52A 108.96(13) . .
C51A C50A S5A 112.13(11) . .
C53A C50A S5A 111.72(11) . .
C52A C50A S5A 104.19(11) . .
C50A C51A C56A 109.39(14) . .
C50A C51A H51A 109.8 . .
C56A C51A H51A 109.8 . .
C50A C51A H51B 109.8 . .
C56A C51A H51B 109.8 . .
H51A C51A H51B 108.2 . .
C58A C52A C50A 109.18(14) . .
C58A C52A H52A 109.8 . .
C50A C52A H52A 109.8 . .
C58A C52A H52B 109.8 . .
C50A C52A H52B 109.8 . .
H52A C52A H52B 108.3 . .
C50A C53A C54A 109.31(13) . .
C50A C53A H53A 109.8 . .
C54A C53A H53A 109.8 . .
C50A C53A H53B 109.8 . .
C54A C53A H53B 109.8 . .
H53A C53A H53B 108.3 . .
C55A C54A C59A 109.65(15) . .
C55A C54A C53A 109.44(14) . .
C59A C54A C53A 109.27(15) . .
C55A C54A H54A 109.5 . .
C59A C54A H54A 109.5 . .
C53A C54A H54A 109.5 . .
C54A C55A C56A 109.75(15) . .
C54A C55A H55A 109.7 . .
C56A C55A H55A 109.7 . .
C54A C55A H55B 109.7 . .
C56A C55A H55B 109.7 . .
H55A C55A H55B 108.2 . .
C57A C56A C55A 109.69(16) . .
C57A C56A C51A 109.26(16) . .
C55A C56A C51A 109.18(15) . .
C57A C56A H56A 109.6 . .
C55A C56A H56A 109.6 . .
C51A C56A H56A 109.6 . .
C56A C57A C58A 109.70(15) . .
C56A C57A H57A 109.7 . .
C58A C57A H57A 109.7 . .
C56A C57A H57B 109.7 . .
C58A C57A H57B 109.7 . .
H57A C57A H57B 108.2 . .
C59A C58A C57A 109.13(16) . .
C59A C58A C52A 109.64(14) . .
C57A C58A C52A 109.68(15) . .
C59A C58A H58A 109.5 . .
C57A C58A H58A 109.5 . .
C52A C58A H58A 109.5 . .
C58A C59A C54A 109.60(14) . .
C58A C59A H59A 109.8 . .
C54A C59A H59A 109.8 . .
C58A C59A H59B 109.8 . .
C54A C59A H59B 109.8 . .
H59A C59A H59B 108.2 . .
C7A S6A C60A 102.54(7) . .
C62A C60A C61A 110.36(14) . .
C62A C60A C63A 109.24(13) . .
C61A C60A C63A 109.49(13) . .
C62A C60A S6A 111.14(11) . .
C61A C60A S6A 112.68(11) . .
C63A C60A S6A 103.69(10) . .
C60A C61A C66A 108.94(14) . .
C60A C61A H61A 109.9 . .
C66A C61A H61A 109.9 . .
C60A C61A H61B 109.9 . .
C66A C61A H61B 109.9 . .
H61A C61A H61B 108.3 . .
C60A C62A C68A 109.19(14) . .
C60A C62A H62A 109.8 . .
C68A C62A H62A 109.8 . .
C60A C62A H62B 109.8 . .
C68A C62A H62B 109.8 . .
H62A C62A H62B 108.3 . .
C60A C63A C64A 109.57(13) . .
C60A C63A H63A 109.8 . .
C64A C63A H63A 109.8 . .
C60A C63A H63B 109.8 . .
C64A C63A H63B 109.8 . .
H63A C63A H63B 108.2 . .
C69A C64A C65A 109.88(16) . .
C69A C64A C63A 109.07(15) . .
C65A C64A C63A 109.31(15) . .
C69A C64A H64A 109.5 . .
C65A C64A H64A 109.5 . .
C63A C64A H64A 109.5 . .
C64A C65A C66A 109.19(15) . .
C64A C65A H65A 109.8 . .
C66A C65A H65A 109.8 . .
C64A C65A H65B 109.8 . .
C66A C65A H65B 109.8 . .
H65A C65A H65B 108.3 . .
C67A C66A C65A 109.68(17) . .
C67A C66A C61A 109.43(16) . .
C65A C66A C61A 109.27(16) . .
C67A C66A H66A 109.5 . .
C65A C66A H66A 109.5 . .
C61A C66A H66A 109.5 . .
C68A C67A C66A 109.99(15) . .
C68A C67A H67A 109.7 . .
C66A C67A H67A 109.7 . .
C68A C67A H67B 109.7 . .
C66A C67A H67B 109.7 . .
H67A C67A H67B 108.2 . .
C67A C68A C69A 109.25(17) . .
C67A C68A C62A 109.10(16) . .
C69A C68A C62A 109.85(15) . .
C67A C68A H68A 109.5 . .
C69A C68A H68A 109.5 . .
C62A C68A H68A 109.5 . .
C64A C69A C68A 109.65(15) . .
C64A C69A H69A 109.7 . .
C68A C69A H69A 109.7 . .
C64A C69A H69B 109.7 . .
C68A C69A H69B 109.7 . .
H69A C69A H69B 108.2 . .
C14B C1B C2B 120.10(14) . .
C14B C1B S5B 126.20(12) . .
C2B C1B S5B 113.70(12) . .
C3B C2B C1B 121.82(15) . .
C3B C2B H2BA 119.1 . .
C1B C2B H2BA 119.1 . .
C2B C3B C16B 119.62(14) . .
C2B C3B C21B 119.71(14) . .
C16B C3B C21B 120.66(14) . .
C5B C4B C16B 120.03(15) . .
C5B C4B C24B 119.62(14) . .
C16B C4B C24B 120.30(14) . .
C4B C5B C6B 120.12(15) . .
C4B C5B H5BA 119.9 . .
C6B C5B H5BA 119.9 . .
C17B C6B C5B 121.50(15) . .
C17B C6B H6BA 119.3 . .
C5B C6B H6BA 119.3 . .
C18B C7B C8B 119.61(15) . .
C18B C7B S6B 124.19(13) . .
C8B C7B S6B 115.88(13) . .
C9B C8B C7B 121.27(16) . .
C9B C8B H8BA 119.4 . .
C7B C8B H8BA 119.4 . .
C8B C9B C20B 119.90(15) . .
C8B C9B C26B 119.53(16) . .
C20B C9B C26B 120.47(16) . .
C11B C10B C20B 119.73(15) . .
C11B C10B C29B 119.60(16) . .
C20B C10B C29B 120.66(15) . .
C10B C11B C12B 120.36(16) . .
C10B C11B H11B 119.8 . .
C12B C11B H11B 119.8 . .
C13B C12B C11B 122.19(16) . .
C13B C12B H12B 118.9 . .
C11B C12B H12B 118.9 . .
C12B C13B C19B 117.96(14) . .
C12B C13B C14B 123.15(14) . .
C19B C13B C14B 118.84(14) . .
C1B C14B C15B 117.70(14) . .
C1B C14B C13B 126.39(14) . .
C15B C14B C13B 115.77(13) . .
C16B C15B C17B 117.80(14) . .
C16B C15B C14B 119.95(14) . .
C17B C15B C14B 122.25(14) . .
C4B C16B C3B 120.11(14) . .
C4B C16B C15B 120.34(14) . .
C3B C16B C15B 119.54(14) . .
C6B C17B C15B 119.44(15) . .
C6B C17B C18B 121.59(14) . .
C15B C17B C18B 118.75(14) . .
C7B C18B C19B 118.75(15) . .
C7B C18B C17B 124.89(15) . .
C19B C18B C17B 116.31(14) . .
C20B C19B C18B 119.03(14) . .
C20B C19B C13B 118.98(14) . .
C18B C19B C13B 121.98(14) . .
C10B C20B C9B 120.09(15) . .
C10B C20B C19B 120.37(15) . .
C9B C20B C19B 119.53(15) . .
O22B C21B N23B 120.77(15) . .
O22B C21B C3B 122.55(14) . .
N23B C21B C3B 116.66(14) . .
C21B N23B C24B 124.69(14) . .
C21B N23B C31B 117.30(14) . .
C24B N23B C31B 117.98(13) . .
O25B C24B N23B 120.73(15) . .
O25B C24B C4B 122.21(15) . .
N23B C24B C4B 117.06(14) . .
O27B C26B N28B 121.05(16) . .
O27B C26B C9B 122.04(17) . .
N28B C26B C9B 116.91(15) . .
C26B N28B C29B 124.88(14) . .
C26B N28B C41B 117.36(15) . .
C29B N28B C41B 117.74(16) . .
O30B C29B N28B 121.26(16) . .
O30B C29B C10B 121.87(17) . .
N28B C29B C10B 116.87(16) . .
N23B C31B C32B 114.08(15) . .
N23B C31B H31C 108.7 . .
C32B C31B H31C 108.7 . .
N23B C31B H31D 108.7 . .
C32B C31B H31D 108.7 . .
H31C C31B H31D 107.6 . .
C33B C32B C31B 116.47(19) . .
C33B C32B H32C 108.2 . .
C31B C32B H32C 108.2 . .
C33B C32B H32D 108.2 . .
C31B C32B H32D 108.2 . .
H32C C32B H32D 107.3 . .
C32B C33B C34B 112.9(2) . .
C32B C33B H33C 109.0 . .
C34B C33B H33C 109.0 . .
C32B C33B H33D 109.0 . .
C34B C33B H33D 109.0 . .
H33C C33B H33D 107.8 . .
C33B C34B H34D 109.5 . .
C33B C34B H34E 109.5 . .
H34D C34B H34E 109.5 . .
C33B C34B H34F 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
H33E C33C H33F 107.7 . .
N28B C41B C42B 111.62(18) . .
N28B C41B H41C 109.3 . .
C42B C41B H41C 109.3 . .
N28B C41B H41D 109.3 . .
C42B C41B H41D 109.3 . .
H41C C41B H41D 108.0 . .
C43B C42B C41B 113.3(3) . .
C43B C42B H42C 108.9 . .
C41B C42B H42C 108.9 . .
C43B C42B H42D 108.9 . .
C41B C42B H42D 108.9 . .
H42C C42B H42D 107.7 . .
C42B C43B C44B 110.6(3) . .
C42B C43B H43C 109.5 . .
C44B C43B H43C 109.5 . .
C42B C43B H43D 109.5 . .
C44B C43B H43D 109.5 . .
H43C C43B H43D 108.1 . .
C43B C44B H44D 109.5 . .
C43B C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
C43B C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
C43C C42C H42E 109.5 . .
C43C C42C H42F 109.5 . .
H42E C42C H42F 108.0 . .
C42C C43C H43E 110.4 . .
C42C C43C H43F 110.4 . .
H43E C43C H43F 108.6 . .
C1B S5B C50B 102.58(7) . .
C53B C50B C51B 110.13(14) . .
C53B C50B C52B 109.34(13) . .
C51B C50B C52B 109.46(13) . .
C53B C50B S5B 112.27(11) . .
C51B C50B S5B 111.47(11) . .
C52B C50B S5B 103.96(11) . .
C50B C51B C56B 109.06(13) . .
C50B C51B H51C 109.9 . .
C56B C51B H51C 109.9 . .
C50B C51B H51D 109.9 . .
C56B C51B H51D 109.9 . .
H51C C51B H51D 108.3 . .
C58B C52B C50B 109.24(13) . .
C58B C52B H52C 109.8 . .
C50B C52B H52C 109.8 . .
C58B C52B H52D 109.8 . .
C50B C52B H52D 109.8 . .
H52C C52B H52D 108.3 . .
C50B C53B C54B 109.20(14) . .
C50B C53B H53C 109.8 . .
C54B C53B H53C 109.8 . .
C50B C53B H53D 109.8 . .
C54B C53B H53D 109.8 . .
H53C C53B H53D 108.3 . .
C59B C54B C55B 110.16(15) . .
C59B C54B C53B 109.17(15) . .
C55B C54B C53B 108.99(15) . .
C59B C54B H54B 109.5 . .
C55B C54B H54B 109.5 . .
C53B C54B H54B 109.5 . .
C56B C55B C54B 109.59(15) . .
C56B C55B H55C 109.8 . .
C54B C55B H55C 109.8 . .
C56B C55B H55D 109.8 . .
C54B C55B H55D 109.8 . .
H55C C55B H55D 108.2 . .
C55B C56B C57B 109.69(15) . .
C55B C56B C51B 109.74(15) . .
C57B C56B C51B 109.27(15) . .
C55B C56B H56B 109.4 . .
C57B C56B H56B 109.4 . .
C51B C56B H56B 109.4 . .
C56B C57B C58B 109.53(14) . .
C56B C57B H57C 109.8 . .
C58B C57B H57C 109.8 . .
C56B C57B H57D 109.8 . .
C58B C57B H57D 109.8 . .
H57C C57B H57D 108.2 . .
C59B C58B C57B 109.90(16) . .
C59B C58B C52B 109.31(14) . .
C57B C58B C52B 109.38(14) . .
C59B C58B H58B 109.4 . .
C57B C58B H58B 109.4 . .
C52B C58B H58B 109.4 . .
C58B C59B C54B 109.32(14) . .
C58B C59B H59C 109.8 . .
C54B C59B H59C 109.8 . .
C58B C59B H59D 109.8 . .
C54B C59B H59D 109.8 . .
H59C C59B H59D 108.3 . .
C7B S6B C60B 100.45(7) . .
C63B C60B C61B 109.10(14) . .
C63B C60B C62B 109.69(13) . .
C61B C60B C62B 109.73(14) . .
C63B C60B S6B 111.40(11) . .
C61B C60B S6B 103.89(11) . .
C62B C60B S6B 112.85(11) . .
C60B C61B C66B 109.55(14) . .
C60B C61B H61C 109.8 . .
C66B C61B H61C 109.8 . .
C60B C61B H61D 109.8 . .
C66B C61B H61D 109.8 . .
H61C C61B H61D 108.2 . .
C60B C62B C68B 109.22(14) . .
C60B C62B H62C 109.8 . .
C68B C62B H62C 109.8 . .
C60B C62B H62D 109.8 . .
C68B C62B H62D 109.8 . .
H62C C62B H62D 108.3 . .
C60B C63B C64B 109.25(13) . .
C60B C63B H63C 109.8 . .
C64B C63B H63C 109.8 . .
C60B C63B H63D 109.8 . .
C64B C63B H63D 109.8 . .
H63C C63B H63D 108.3 . .
C65B C64B C69B 109.73(15) . .
C65B C64B C63B 109.56(14) . .
C69B C64B C63B 109.24(14) . .
C65B C64B H64B 109.4 . .
C69B C64B H64B 109.4 . .
C63B C64B H64B 109.4 . .
C66B C65B C64B 109.45(15) . .
C66B C65B H65C 109.8 . .
C64B C65B H65C 109.8 . .
C66B C65B H65D 109.8 . .
C64B C65B H65D 109.8 . .
H65C C65B H65D 108.2 . .
C65B C66B C67B 109.39(16) . .
C65B C66B C61B 109.03(15) . .
C67B C66B C61B 109.80(16) . .
C65B C66B H66B 109.5 . .
C67B C66B H66B 109.5 . .
C61B C66B H66B 109.5 . .
C68B C67B C66B 109.66(15) . .
C68B C67B H67C 109.7 . .
C66B C67B H67C 109.7 . .
C68B C67B H67D 109.7 . .
C66B C67B H67D 109.7 . .
H67C C67B H67D 108.2 . .
C69B C68B C67B 109.62(16) . .
C69B C68B C62B 109.44(15) . .
C67B C68B C62B 109.47(15) . .
C69B C68B H68B 109.4 . .
C67B C68B H68B 109.4 . .
C62B C68B H68B 109.4 . .
C68B C69B C64B 109.55(14) . .
C68B C69B H69C 109.8 . .
C64B C69B H69C 109.8 . .
C68B C69B H69D 109.8 . .
C64B C69B H69D 109.8 . .
H69C C69B H69D 108.2 . .
C2S' O1S C2S' 180.0(9) 2_545 .
C2S' O1S C2S 127.3(3) 2_545 .
C2S' O1S C2S 52.7(3) . .
C2S' O1S C2S 52.7(3) 2_545 2_545
C2S' O1S C2S 127.3(3) . 2_545
C2S O1S C2S 180.0(4) . 2_545
O1S C2S C3S 118.7(3) . .
O1S C2S H2SA 107.6 . .
C3S C2S H2SA 107.6 . .
O1S C2S H2SB 107.6 . .
C3S C2S H2SB 107.6 . .
H2SA C2S H2SB 107.1 . .
O1S C2S' C3S' 113.0(4) . .
O1S C2S' H2SC 109.0 . .
C3S' C2S' H2SC 109.0 . .
O1S C2S' H2SD 109.0 . .
C3S' C2S' H2SD 109.0 . .
H2SC C2S' H2SD 107.8 . .
C2S' C3S' H3SD 109.5 . .
C2S' C3S' H3SE 109.5 . .
H3SD C3S' H3SE 109.5 . .
C2S' C3S' H3SF 109.5 . .
H3SD C3S' H3SF 109.5 . .
H3SE C3S' H3SF 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C14A 1.407(2) .
C1A C2A 1.412(2) .
C1A S5A 1.7878(16) .
C2A C3A 1.376(2) .
C2A H2AA 0.9500 .
C3A C16A 1.412(2) .
C3A C21A 1.484(2) .
C4A C5A 1.374(2) .
C4A C16A 1.411(2) .
C4A C24A 1.479(2) .
C5A C6A 1.395(2) .
C5A H5AA 0.9500 .
C6A C17A 1.396(2) .
C6A H6AA 0.9500 .
C7A C18A 1.410(2) .
C7A C8A 1.412(2) .
C7A S6A 1.7906(16) .
C8A C9A 1.373(2) .
C8A H8AA 0.9500 .
C9A C20A 1.415(2) .
C9A C26A 1.486(2) .
C10A C11A 1.379(2) .
C10A C20A 1.413(2) .
C10A C29A 1.480(2) .
C11A C12A 1.392(2) .
C11A H11A 0.9500 .
C12A C13A 1.394(2) .
C12A H12A 0.9500 .
C13A C19A 1.431(2) .
C13A C14A 1.472(2) .
C14A C15A 1.434(2) .
C15A C16A 1.425(2) .
C15A C17A 1.432(2) .
C17A C18A 1.481(2) .
C18A C19A 1.440(2) .
C19A C20A 1.425(2) .
C21A O22A 1.220(2) .
C21A N23A 1.400(2) .
N23A C24A 1.399(2) .
N23A C31A 1.480(2) .
C24A O25A 1.219(2) .
C26A O27A 1.217(2) .
C26A N28A 1.400(2) .
N28A C29A 1.399(2) .
N28A C41A 1.479(2) .
C29A O30A 1.219(2) .
C31A C32A 1.522(3) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C32A C33A 1.511(3) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C33A C34A 1.526(3) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C41A C42A 1.521(2) .
C41A H41A 0.9900 .
C41A H41B 0.9900 .
C42A C43A 1.521(2) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C43A C44A 1.517(3) .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
S5A C50A 1.8555(17) .
C50A C51A 1.533(2) .
C50A C53A 1.533(2) .
C50A C52A 1.541(2) .
C51A C56A 1.538(3) .
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C52A C58A 1.537(3) .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
C53A C54A 1.541(2) .
C53A H53A 0.9900 .
C53A H53B 0.9900 .
C54A C55A 1.526(3) .
C54A C59A 1.533(2) .
C54A H54A 1.0000 .
C55A C56A 1.534(3) .
C55A H55A 0.9900 .
C55A H55B 0.9900 .
C56A C57A 1.532(3) .
C56A H56A 1.0000 .
C57A C58A 1.532(3) .
C57A H57A 0.9900 .
C57A H57B 0.9900 .
C58A C59A 1.531(3) .
C58A H58A 1.0000 .
C59A H59A 0.9900 .
C59A H59B 0.9900 .
S6A C60A 1.8521(16) .
C60A C62A 1.528(2) .
C60A C61A 1.530(2) .
C60A C63A 1.536(2) .
C61A C66A 1.541(2) .
C61A H61A 0.9900 .
C61A H61B 0.9900 .
C62A C68A 1.540(2) .
C62A H62A 0.9900 .
C62A H62B 0.9900 .
C63A C64A 1.539(2) .
C63A H63A 0.9900 .
C63A H63B 0.9900 .
C64A C69A 1.530(3) .
C64A C65A 1.534(3) .
C64A H64A 1.0000 .
C65A C66A 1.536(3) .
C65A H65A 0.9900 .
C65A H65B 0.9900 .
C66A C67A 1.536(3) .
C66A H66A 1.0000 .
C67A C68A 1.524(3) .
C67A H67A 0.9900 .
C67A H67B 0.9900 .
C68A C69A 1.533(3) .
C68A H68A 1.0000 .
C69A H69A 0.9900 .
C69A H69B 0.9900 .
C1B C14B 1.411(2) .
C1B C2B 1.415(2) .
C1B S5B 1.7893(16) .
C2B C3B 1.375(2) .
C2B H2BA 0.9500 .
C3B C16B 1.413(2) .
C3B C21B 1.487(2) .
C4B C5B 1.377(2) .
C4B C16B 1.412(2) .
C4B C24B 1.485(2) .
C5B C6B 1.395(2) .
C5B H5BA 0.9500 .
C6B C17B 1.391(2) .
C6B H6BA 0.9500 .
C7B C18B 1.406(2) .
C7B C8B 1.409(2) .
C7B S6B 1.7902(17) .
C8B C9B 1.375(2) .
C8B H8BA 0.9500 .
C9B C20B 1.415(2) .
C9B C26B 1.487(2) .
C10B C11B 1.376(2) .
C10B C20B 1.407(2) .
C10B C29B 1.486(2) .
C11B C12B 1.398(2) .
C11B H11B 0.9500 .
C12B C13B 1.393(2) .
C12B H12B 0.9500 .
C13B C19B 1.434(2) .
C13B C14B 1.486(2) .
C14B C15B 1.439(2) .
C15B C16B 1.427(2) .
C15B C17B 1.428(2) .
C17B C18B 1.475(2) .
C18B C19B 1.428(2) .
C19B C20B 1.426(2) .
C21B O22B 1.217(2) .
C21B N23B 1.401(2) .
N23B C24B 1.402(2) .
N23B C31B 1.485(2) .
C24B O25B 1.2159(19) .
C26B O27B 1.217(2) .
C26B N28B 1.397(2) .
N28B C29B 1.399(2) .
N28B C41B 1.483(2) .
C29B O30B 1.214(2) .
C31B C32B 1.512(3) .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
C32B C33B 1.468(3) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C33B C34B 1.562(3) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C33C H33E 0.9900 .
C33C H33F 0.9900 .
C41B C42B 1.544(4) .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C42B C43B 1.501(5) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B C44B 1.547(4) .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C44B H44D 0.9800 .
C44B H44E 0.9800 .
C44B H44F 0.9800 .
C42C C43C 1.501(9) .
C42C H42E 0.9900 .
C42C H42F 0.9900 .
C43C H43E 0.9900 .
C43C H43F 0.9900 .
S5B C50B 1.8514(16) .
C50B C53B 1.531(2) .
C50B C51B 1.533(2) .
C50B C52B 1.539(2) .
C51B C56B 1.539(2) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
C52B C58B 1.537(2) .
C52B H52C 0.9900 .
C52B H52D 0.9900 .
C53B C54B 1.545(2) .
C53B H53C 0.9900 .
C53B H53D 0.9900 .
C54B C59B 1.534(2) .
C54B C55B 1.536(3) .
C54B H54B 1.0000 .
C55B C56B 1.526(3) .
C55B H55C 0.9900 .
C55B H55D 0.9900 .
C56B C57B 1.531(2) .
C56B H56B 1.0000 .
C57B C58B 1.536(3) .
C57B H57C 0.9900 .
C57B H57D 0.9900 .
C58B C59B 1.529(3) .
C58B H58B 1.0000 .
C59B H59C 0.9900 .
C59B H59D 0.9900 .
S6B C60B 1.8560(17) .
C60B C63B 1.533(2) .
C60B C61B 1.535(2) .
C60B C62B 1.536(2) .
C61B C66B 1.536(2) .
C61B H61C 0.9900 .
C61B H61D 0.9900 .
C62B C68B 1.539(2) .
C62B H62C 0.9900 .
C62B H62D 0.9900 .
C63B C64B 1.539(2) .
C63B H63C 0.9900 .
C63B H63D 0.9900 .
C64B C65B 1.533(3) .
C64B C69B 1.534(2) .
C64B H64B 1.0000 .
C65B C66B 1.532(3) .
C65B H65C 0.9900 .
C65B H65D 0.9900 .
C66B C67B 1.533(3) .
C66B H66B 1.0000 .
C67B C68B 1.531(3) .
C67B H67C 0.9900 .
C67B H67D 0.9900 .
C68B C69B 1.528(3) .
C68B H68B 1.0000 .
C69B H69C 0.9900 .
C69B H69D 0.9900 .
O1S C2S' 1.169(5) 2_545
O1S C2S' 1.169(5) .
O1S C2S 1.456(5) .
O1S C2S 1.456(5) 2_545
C2S C3S 1.501(7) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
C2S' C3S' 1.523(6) .
C2S' H2SC 0.9900 .
C2S' H2SD 0.9900 .
C3S' H3SD 0.9800 .
C3S' H3SE 0.9800 .
C3S' H3SF 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
C14A C1A C2A C3A 2.2(2) .
S5A C1A C2A C3A -173.27(13) .
C1A C2A C3A C16A 6.3(2) .
C1A C2A C3A C21A -176.82(15) .
C16A C4A C5A C6A 2.1(2) .
C24A C4A C5A C6A -179.17(15) .
C4A C5A C6A C17A -3.8(3) .
C18A C7A C8A C9A -0.4(2) .
S6A C7A C8A C9A -179.16(12) .
C7A C8A C9A C20A 5.5(2) .
C7A C8A C9A C26A -178.22(14) .
C20A C10A C11A C12A 1.9(2) .
C29A C10A C11A C12A -178.89(14) .
C10A C11A C12A C13A -1.8(2) .
C11A C12A C13A C19A -3.4(2) .
C11A C12A C13A C14A 179.97(14) .
C2A C1A C14A C15A -13.0(2) .
S5A C1A C14A C15A 162.10(12) .
C2A C1A C14A C13A 165.38(14) .
S5A C1A C14A C13A -19.5(2) .
C12A C13A C14A C1A -24.0(2) .
C19A C13A C14A C1A 159.43(14) .
C12A C13A C14A C15A 154.46(14) .
C19A C13A C14A C15A -22.2(2) .
C1A C14A C15A C16A 15.4(2) .
C13A C14A C15A C16A -163.11(13) .
C1A C14A C15A C17A -163.36(14) .
C13A C14A C15A C17A 18.1(2) .
C5A C4A C16A C3A -175.94(15) .
C24A C4A C16A C3A 5.4(2) .
C5A C4A C16A C15A 3.8(2) .
C24A C4A C16A C15A -174.85(14) .
C2A C3A C16A C4A 176.14(15) .
C21A C3A C16A C4A -0.7(2) .
C2A C3A C16A C15A -3.6(2) .
C21A C3A C16A C15A 179.48(14) .
C17A C15A C16A C4A -8.2(2) .
C14A C15A C16A C4A 173.02(14) .
C17A C15A C16A C3A 171.61(14) .
C14A C15A C16A C3A -7.2(2) .
C5A C6A C17A C15A -0.7(2) .
C5A C6A C17A C18A -178.39(15) .
C16A C15A C17A C6A 6.5(2) .
C14A C15A C17A C6A -174.71(14) .
C16A C15A C17A C18A -175.67(13) .
C14A C15A C17A C18A 3.1(2) .
C8A C7A C18A C19A -8.8(2) .
S6A C7A C18A C19A 169.79(11) .
C8A C7A C18A C17A 167.65(14) .
S6A C7A C18A C17A -13.7(2) .
C6A C17A C18A C7A -19.0(2) .
C15A C17A C18A C7A 163.24(14) .
C6A C17A C18A C19A 157.50(14) .
C15A C17A C18A C19A -20.2(2) .
C12A C13A C19A C20A 8.2(2) .
C14A C13A C19A C20A -175.11(13) .
C12A C13A C19A C18A -171.70(14) .
C14A C13A C19A C18A 5.0(2) .
C7A C18A C19A C20A 13.1(2) .
C17A C18A C19A C20A -163.71(13) .
C7A C18A C19A C13A -167.00(14) .
C17A C18A C19A C13A 16.2(2) .
C11A C10A C20A C9A -176.79(14) .
C29A C10A C20A C9A 4.0(2) .
C11A C10A C20A C19A 3.1(2) .
C29A C10A C20A C19A -176.08(14) .
C8A C9A C20A C10A 178.87(14) .
C26A C9A C20A C10A 2.6(2) .
C8A C9A C20A C19A -1.0(2) .
C26A C9A C20A C19A -177.30(14) .
C13A C19A C20A C10A -8.1(2) .
C18A C19A C20A C10A 171.78(14) .
C13A C19A C20A C9A 171.79(13) .
C18A C19A C20A C9A -8.3(2) .
C2A C3A C21A O22A 1.0(2) .
C16A C3A C21A O22A 177.89(16) .
C2A C3A C21A N23A 179.74(15) .
C16A C3A C21A N23A -3.4(2) .
O22A C21A N23A C24A -178.35(16) .
C3A C21A N23A C24A 2.9(2) .
O22A C21A N23A C31A 4.3(2) .
C3A C21A N23A C31A -174.47(14) .
C21A N23A C24A O25A -178.17(16) .
C31A N23A C24A O25A -0.8(2) .
C21A N23A C24A C4A 1.5(2) .
C31A N23A C24A C4A 178.97(14) .
C5A C4A C24A O25A -4.8(3) .
C16A C4A C24A O25A 173.92(17) .
C5A C4A C24A N23A 175.52(15) .
C16A C4A C24A N23A -5.8(2) .
C8A C9A C26A O27A -2.6(2) .
C20A C9A C26A O27A 173.64(15) .
C8A C9A C26A N28A 176.85(14) .
C20A C9A C26A N28A -6.9(2) .
O27A C26A N28A C29A -175.79(15) .
C9A C26A N28A C29A 4.7(2) .
O27A C26A N28A C41A -0.7(2) .
C9A C26A N28A C41A 179.81(13) .
C26A N28A C29A O30A -178.80(15) .
C41A N28A C29A O30A 6.1(2) .
C26A N28A C29A C10A 1.6(2) .
C41A N28A C29A C10A -173.53(13) .
C11A C10A C29A O30A -4.9(2) .
C20A C10A C29A O30A 174.23(15) .
C11A C10A C29A N28A 174.66(14) .
C20A C10A C29A N28A -6.2(2) .
C24A N23A C31A C32A 76.4(2) .
C21A N23A C31A C32A -106.08(18) .
N23A C31A C32A C33A 69.5(2) .
C31A C32A C33A C34A -174.28(18) .
C29A N28A C41A C42A 83.44(18) .
C26A N28A C41A C42A -92.05(18) .
N28A C41A C42A C43A 177.09(15) .
C41A C42A C43A C44A 173.04(17) .
C14A C1A S5A C50A -82.82(14) .
C2A C1A S5A C50A 92.45(13) .
C1A S5A C50A C51A -61.72(13) .
C1A S5A C50A C53A 62.46(12) .
C1A S5A C50A C52A 179.94(11) .
C53A C50A C51A C56A 59.49(18) .
C52A C50A C51A C56A -60.30(19) .
S5A C50A C51A C56A -175.45(12) .
C51A C50A C52A C58A 59.86(18) .
C53A C50A C52A C58A -60.65(18) .
S5A C50A C52A C58A 179.98(12) .
C51A C50A C53A C54A -59.22(17) .
C52A C50A C53A C54A 60.92(17) .
S5A C50A C53A C54A 175.49(11) .
C50A C53A C54A C55A 59.51(18) .
C50A C53A C54A C59A -60.57(18) .
C59A C54A C55A C56A 59.29(19) .
C53A C54A C55A C56A -60.55(19) .
C54A C55A C56A C57A -59.08(19) .
C54A C55A C56A C51A 60.62(19) .
C50A C51A C56A C57A 60.28(19) .
C50A C51A C56A C55A -59.69(19) .
C55A C56A C57A C58A 59.5(2) .
C51A C56A C57A C58A -60.1(2) .
C56A C57A C58A C59A -60.1(2) .
C56A C57A C58A C52A 60.1(2) .
C50A C52A C58A C59A 60.20(18) .
C50A C52A C58A C57A -59.62(19) .
C57A C58A C59A C54A 60.24(19) .
C52A C58A C59A C54A -59.91(19) .
C55A C54A C59A C58A -60.08(19) .
C53A C54A C59A C58A 59.87(19) .
C18A C7A S6A C60A -80.59(14) .
C8A C7A S6A C60A 98.11(12) .
C7A S6A C60A C62A -53.71(13) .
C7A S6A C60A C61A 70.76(13) .
C7A S6A C60A C63A -170.95(10) .
C62A C60A C61A C66A -59.77(19) .
C63A C60A C61A C66A 60.51(19) .
S6A C60A C61A C66A 175.34(13) .
C61A C60A C62A C68A 60.26(18) .
C63A C60A C62A C68A -60.17(18) .
S6A C60A C62A C68A -173.98(12) .
C62A C60A C63A C64A 60.86(17) .
C61A C60A C63A C64A -60.10(17) .
S6A C60A C63A C64A 179.42(11) .
C60A C63A C64A C69A -60.38(18) .
C60A C63A C64A C65A 59.78(19) .
C69A C64A C65A C66A 59.5(2) .
C63A C64A C65A C66A -60.2(2) .
C64A C65A C66A C67A -59.0(2) .
C64A C65A C66A C61A 61.0(2) .
C60A C61A C66A C67A 59.1(2) .
C60A C61A C66A C65A -61.0(2) .
C65A C66A C67A C68A 59.7(2) .
C61A C66A C67A C68A -60.2(2) .
C66A C67A C68A C69A -59.8(2) .
C66A C67A C68A C62A 60.3(2) .
C60A C62A C68A C67A -59.93(19) .
C60A C62A C68A C69A 59.81(19) .
C65A C64A C69A C68A -60.1(2) .
C63A C64A C69A C68A 59.7(2) .
C67A C68A C69A C64A 59.94(19) .
C62A C68A C69A C64A -59.7(2) .
C14B C1B C2B C3B -1.0(2) .
S5B C1B C2B C3B 179.60(12) .
C1B C2B C3B C16B 5.7(2) .
C1B C2B C3B C21B -175.81(14) .
C16B C4B C5B C6B 3.6(2) .
C24B C4B C5B C6B -178.90(15) .
C4B C5B C6B C17B -4.1(2) .
C18B C7B C8B C9B 3.4(2) .
S6B C7B C8B C9B -170.38(13) .
C7B C8B C9B C20B 6.3(2) .
C7B C8B C9B C26B -177.35(15) .
C20B C10B C11B C12B 1.7(2) .
C29B C10B C11B C12B -178.47(15) .
C10B C11B C12B C13B -3.4(2) .
C11B C12B C13B C19B -0.4(2) .
C11B C12B C13B C14B -177.76(15) .
C2B C1B C14B C15B -8.4(2) .
S5B C1B C14B C15B 170.90(11) .
C2B C1B C14B C13B 167.20(14) .
S5B C1B C14B C13B -13.5(2) .
C12B C13B C14B C1B -18.2(2) .
C19B C13B C14B C1B 164.51(15) .
C12B C13B C14B C15B 157.51(15) .
C19B C13B C14B C15B -19.8(2) .
C1B C14B C15B C16B 13.3(2) .
C13B C14B C15B C16B -162.77(13) .
C1B C14B C15B C17B -167.29(14) .
C13B C14B C15B C17B 16.6(2) .
C5B C4B C16B C3B -177.81(15) .
C24B C4B C16B C3B 4.7(2) .
C5B C4B C16B C15B 3.3(2) .
C24B C4B C16B C15B -174.18(14) .
C2B C3B C16B C4B -179.49(14) .
C21B C3B C16B C4B 2.0(2) .
C2B C3B C16B C15B -0.6(2) .
C21B C3B C16B C15B -179.11(14) .
C17B C15B C16B C4B -9.5(2) .
C14B C15B C16B C4B 169.92(14) .
C17B C15B C16B C3B 171.63(14) .
C14B C15B C16B C3B -8.9(2) .
C5B C6B C17B C15B -2.3(2) .
C5B C6B C17B C18B -176.94(15) .
C16B C15B C17B C6B 9.0(2) .
C14B C15B C17B C6B -170.45(14) .
C16B C15B C17B C18B -176.30(13) .
C14B C15B C17B C18B 4.3(2) .
C8B C7B C18B C19B -14.1(2) .
S6B C7B C18B C19B 159.14(12) .
C8B C7B C18B C17B 162.90(15) .
S6B C7B C18B C17B -23.8(2) .
C6B C17B C18B C7B -24.6(2) .
C15B C17B C18B C7B 160.76(15) .
C6B C17B C18B C19B 152.47(15) .
C15B C17B C18B C19B -22.2(2) .
C7B C18B C19B C20B 15.2(2) .
C17B C18B C19B C20B -162.08(14) .
C7B C18B C19B C13B -163.73(14) .
C17B C18B C19B C13B 19.0(2) .
C12B C13B C19B C20B 5.7(2) .
C14B C13B C19B C20B -176.87(13) .
C12B C13B C19B C18B -175.41(14) .
C14B C13B C19B C18B 2.1(2) .
C11B C10B C20B C9B -176.92(15) .
C29B C10B C20B C9B 3.3(2) .
C11B C10B C20B C19B 3.7(2) .
C29B C10B C20B C19B -176.15(14) .
C8B C9B C20B C10B 175.60(15) .
C26B C9B C20B C10B -0.8(2) .
C8B C9B C20B C19B -5.0(2) .
C26B C9B C20B C19B 178.66(14) .
C18B C19B C20B C10B 173.68(14) .
C13B C19B C20B C10B -7.4(2) .
C18B C19B C20B C9B -5.7(2) .
C13B C19B C20B C9B 173.21(14) .
C2B C3B C21B O22B -3.2(2) .
C16B C3B C21B O22B 175.27(15) .
C2B C3B C21B N23B 175.31(14) .
C16B C3B C21B N23B -6.2(2) .
O22B C21B N23B C24B -177.69(15) .
C3B C21B N23B C24B 3.7(2) .
O22B C21B N23B C31B 4.4(2) .
C3B C21B N23B C31B -174.16(13) .
C21B N23B C24B O25B -177.70(15) .
C31B N23B C24B O25B 0.2(2) .
C21B N23B C24B C4B 2.6(2) .
C31B N23B C24B C4B -179.47(14) .
C5B C4B C24B O25B -4.2(2) .
C16B C4B C24B O25B 173.33(16) .
C5B C4B C24B N23B 175.46(14) .
C16B C4B C24B N23B -7.0(2) .
C8B C9B C26B O27B 3.4(3) .
C20B C9B C26B O27B 179.80(16) .
C8B C9B C26B N28B -177.38(15) .
C20B C9B C26B N28B -1.0(2) .
O27B C26B N28B C29B 179.41(17) .
C9B C26B N28B C29B 0.2(2) .
O27B C26B N28B C41B 0.8(2) .
C9B C26B N28B C41B -178.42(15) .
C26B N28B C29B O30B -178.10(17) .
C41B N28B C29B O30B 0.5(3) .
C26B N28B C29B C10B 2.2(2) .
C41B N28B C29B C10B -179.21(14) .
C11B C10B C29B O30B -3.5(3) .
C20B C10B C29B O30B 176.35(17) .
C11B C10B C29B N28B 176.26(15) .
C20B C10B C29B N28B -3.9(2) .
C21B N23B C31B C32B -82.78(19) .
C24B N23B C31B C32B 99.17(18) .
N23B C31B C32B C33B -74.8(2) .
C31B C32B C33B C34B -70.1(3) .
C26B N28B C41B C42B -75.7(3) .
C29B N28B C41B C42B 105.6(2) .
N28B C41B C42B C43B -59.6(3) .
C41B C42B C43B C44B -179.1(2) .
C14B C1B S5B C50B -82.11(15) .
C2B C1B S5B C50B 97.24(12) .
C1B S5B C50B C53B 66.94(13) .
C1B S5B C50B C51B -57.17(12) .
C1B S5B C50B C52B -174.98(10) .
C53B C50B C51B C56B 59.61(17) .
C52B C50B C51B C56B -60.63(18) .
S5B C50B C51B C56B -175.08(12) .
C53B C50B C52B C58B -60.38(17) .
C51B C50B C52B C58B 60.34(17) .
S5B C50B C52B C58B 179.54(11) .
C51B C50B C53B C54B -60.06(17) .
C52B C50B C53B C54B 60.25(18) .
S5B C50B C53B C54B 175.08(11) .
C50B C53B C54B C59B -60.39(19) .
C50B C53B C54B C55B 59.96(18) .
C59B C54B C55B C56B 59.29(19) .
C53B C54B C55B C56B -60.46(18) .
C54B C55B C56B C57B -59.51(19) .
C54B C55B C56B C51B 60.55(18) .
C50B C51B C56B C55B -59.62(18) .
C50B C51B C56B C57B 60.68(19) .
C55B C56B C57B C58B 59.8(2) .
C51B C56B C57B C58B -60.5(2) .
C56B C57B C58B C59B -59.84(19) .
C56B C57B C58B C52B 60.17(19) .
C50B C52B C58B C59B 60.54(17) .
C50B C52B C58B C57B -59.83(18) .
C57B C58B C59B C54B 59.21(19) .
C52B C58B C59B C54B -60.84(19) .
C55B C54B C59B C58B -59.00(19) .
C53B C54B C59B C58B 60.64(19) .
C18B C7B S6B C60B -81.58(15) .
C8B C7B S6B C60B 91.92(13) .
C7B S6B C60B C63B 70.49(13) .
C7B S6B C60B C61B -172.19(11) .
C7B S6B C60B C62B -53.41(13) .
C63B C60B C61B C66B -60.75(17) .
C62B C60B C61B C66B 59.45(18) .
S6B C60B C61B C66B -179.65(12) .
C63B C60B C62B C68B 59.89(18) .
C61B C60B C62B C68B -59.95(18) .
S6B C60B C62B C68B -175.27(12) .
C61B C60B C63B C64B 60.16(17) .
C62B C60B C63B C64B -60.06(18) .
S6B C60B C63B C64B 174.27(11) .
C60B C63B C64B C65B -60.10(18) .
C60B C63B C64B C69B 60.13(18) .
C69B C64B C65B C66B -59.73(19) .
C63B C64B C65B C66B 60.20(19) .
C64B C65B C66B C67B 59.80(19) .
C64B C65B C66B C61B -60.28(19) .
C60B C61B C66B C65B 60.68(19) .
C60B C61B C66B C67B -59.14(19) .
C65B C66B C67B C68B -60.0(2) .
C61B C66B C67B C68B 59.6(2) .
C66B C67B C68B C69B 59.9(2) .
C66B C67B C68B C62B -60.1(2) .
C60B C62B C68B C69B -59.96(19) .
C60B C62B C68B C67B 60.21(19) .
C67B C68B C69B C64B -59.57(19) .
C62B C68B C69B C64B 60.5(2) .
C65B C64B C69B C68B 59.60(19) .
C63B C64B C69B C68B -60.53(19) .
C2S' O1S C2S C3S -175.1(4) 2_545
C2S' O1S C2S C3S 4.9(4) .
C2S O1S C2S' C3S' -2.4(3) .
C2S O1S C2S' C3S' 177.6(3) 2_545
