#------------------------------------------------------------------------------
#$Date: 2022-03-04 01:41:37 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273291 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/45/7244565.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_7244565
loop_
_publ_author_name
'Kravets, Kateryna'
'Kravets, Mykola'
'Butkiewicz, Helena'
'Kosiorek, Sandra'
'Sashuk, Volodymyr'
'Danylyuk, Oksana'
_publ_section_title
;
 Electrostatic co-assembly of pillar[n]pyridiniums and calix[4]arene in
 aqueous media
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00232A
_journal_year                    2022
_chemical_formula_moiety         '3(C28 H20 O16 S4), 2(C36 H36 N6), 57(H2 O)'
_chemical_formula_sum            'C156 H246 N12 O105 S12'
_chemical_formula_weight         4354.35
_chemical_name_common
'p-sulfonatocalix[4]arene/pillar[6]pyridinum host-guest complex'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-12-08 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                102.793(2)
_cell_angle_beta                 91.143(2)
_cell_angle_gamma                116.562(3)
_cell_formula_units_Z            2
_cell_length_a                   20.9250(7)
_cell_length_b                   21.5501(5)
_cell_length_c                   28.2109(6)
_cell_measurement_reflns_used    11679
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      69.707
_cell_measurement_theta_min      2.686
_cell_volume                     10992.4(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 1.54184
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            84106
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.089
_diffrn_reflns_theta_min         5.582
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.58949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             4596
_exptl_crystal_recrystallization_method
'crystallization by liquid-liquid diffusion'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2973
_refine_ls_number_reflns         37424
_refine_ls_number_restraints     950
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.1154
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3070
_refine_ls_wR_factor_ref         0.3759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19777
_reflns_number_total             37424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00232a2.cif
_cod_data_source_block           kk_58_fin
_cod_database_code               7244565
_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.
;
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
O1W O 0.4055(3) -0.1997(3) 0.1418(2) 0.0781(15) Uani 1 1 d . . . . .
O2W O 0.4193(3) -0.1161(3) -0.0770(2) 0.0829(16) Uani 1 1 d . . . . .
O5W O 0.6444(4) 0.3365(4) -0.0737(3) 0.083(2) Uani 0.848(12) 1 d . . P A 1
O3W O 0.3191(4) 0.5324(3) 0.0903(2) 0.073(2) Uani 0.848(12) 1 d . . P A 1
O5WA O 0.6832(17) 0.3976(18) -0.0334(13) 0.063(11) Uani 0.152(12) 1 d . . P A 2
O6W O 0.6761(4) 0.2544(4) 0.0711(4) 0.126(3) Uani 1 1 d . . . . .
O7W O 0.7832(7) 0.2756(5) 0.1336(4) 0.051(3) Uani 0.416(12) 1 d . . P B 1
O29W O 0.7964(7) 0.3417(6) 0.2339(4) 0.067(4) Uani 0.416(12) 1 d . . P B 1
O7WA O 0.7782(9) 0.2838(9) 0.1565(7) 0.114(5) Uiso 0.584(12) 1 d . . P B 2
O10W O 0.6889(5) 0.2344(5) 0.2531(3) 0.076(3) Uiso 0.584(12) 1 d . . P B 2
O8W O 0.7200(5) 0.1541(4) 0.2954(3) 0.129(3) Uani 1 1 d . . . . .
O9W O 0.5731(3) 0.1679(3) 0.1795(2) 0.0811(15) Uani 1 1 d . . . . .
O11W O 0.6493(9) -0.0256(5) 0.3273(4) 0.091(4) Uiso 0.72(3) 1 d . . P C 1
O110 O 0.6868(19) -0.0207(12) 0.3211(9) 0.081(10) Uiso 0.28(3) 1 d . . P C 2
O12W O 0.4409(5) -0.1646(4) 0.0547(3) 0.100(2) Uani 1 1 d . . . . .
O14W O 0.6519(6) 0.0903(5) -0.0625(4) 0.099(4) Uiso 0.73(2) 1 d . . P D 1
O141 O 0.6831(16) 0.0620(16) -0.0833(11) 0.111(12) Uiso 0.27(2) 1 d . . P D 2
O78W O 0.687(2) 0.191(2) -0.0204(16) 0.154(14) Uiso 0.25 1 d . . P E 2
O15W O 0.6257(7) 0.2920(6) 0.3226(4) 0.163(4) Uani 1 1 d . . . . .
O57W O 0.1278(16) 0.3714(17) 0.1390(12) 0.248(12) Uiso 0.605(12) 1 d . . P F 1
O16W O 0.0788(5) 0.2356(4) 0.1574(4) 0.082(3) Uani 0.605(12) 1 d . . P F 1
O42W O 1.0746(10) 0.3745(9) 0.0497(6) 0.150(6) Uiso 0.605(12) 1 d . . P F 1
O57A O 0.1192(15) 0.3221(15) 0.1005(11) 0.149(9) Uiso 0.395(12) 1 d . . P F 2
O45W O 0.2363(9) 0.4972(9) 0.1638(6) 0.090(5) Uiso 0.395(12) 1 d . . P F 2
O17W O 0.3490(6) 0.2657(5) 0.3155(4) 0.145(3) Uani 1 1 d . . . . .
O18W O 0.2770(5) 0.5713(6) 0.2647(4) 0.166(4) Uani 1 1 d . . . . .
O19W O 0.6762(11) 0.4318(9) 0.6423(5) 0.110(7) Uiso 0.55(3) 1 d . . P G 1
O19A O 0.7308(18) 0.4600(14) 0.6436(8) 0.144(10) Uiso 0.45(3) 1 d . . P G 2
O20W O 0.9075(5) 0.8211(5) 0.2978(3) 0.138(3) Uani 1 1 d . . . . .
O21W O 0.6608(7) 0.1424(5) 0.3797(3) 0.155(4) Uani 1 1 d . . . . .
O22W O 0.2345(6) 0.0157(5) 0.1564(4) 0.106(3) Uiso 0.729(10) 1 d . . P H 1
O36W O 0.2273(8) 0.0140(8) 0.2515(6) 0.150(5) Uiso 0.729(10) 1 d . . P H 1
O28W O 0.2254(8) -0.0797(7) 0.0759(5) 0.144(5) Uiso 0.729(10) 1 d . . P H 1
O13W O 0.3132(6) -0.1479(5) 0.1797(4) 0.108(4) Uani 0.729(10) 1 d . . P H 1
O28A O 0.228(3) -0.152(3) 0.124(2) 0.23(2) Uiso 0.271(10) 1 d . . P H 2
O22A O 0.2189(13) 0.0028(12) 0.1167(9) 0.087(7) Uiso 0.271(10) 1 d . . P H 2
O36A O 0.2451(11) 0.0412(10) 0.2219(7) 0.068(6) Uiso 0.271(10) 1 d . . P H 2
O23W O 0.9165(9) 0.6393(7) 0.2595(4) 0.211(6) Uani 1 1 d . . . . .
O24W O 0.7579(8) -0.4422(7) 0.0023(4) 0.193(5) Uani 1 1 d . . . . .
O25W O 0.3570(7) 0.7006(6) 0.2405(4) 0.100(5) Uiso 0.590(18) 1 d . . P I 1
O25A O 0.3506(15) 0.6296(14) 0.1974(10) 0.161(11) Uiso 0.410(18) 1 d . . P I 2
O27W O 0.5592(7) 0.1637(6) 0.3305(3) 0.163(4) Uani 1 1 d . . . . .
O31W O 0.9144(7) 0.3245(5) 0.2340(7) 0.232(7) Uani 1 1 d . . . . .
O32W O 0.7753(9) 0.3430(9) -0.0408(6) 0.131(6) Uiso 0.597(19) 1 d . . P J 1
O70W O 0.5964(17) 0.1627(16) -0.0551(12) 0.091(9) Uiso 0.25 1 d . . P K 1
O32A O 0.7368(12) 0.2995(11) -0.0257(8) 0.113(8) Uiso 0.403(19) 1 d . . P J 2
O33W O 1.0764(7) 0.2955(6) 0.2592(4) 0.082(3) Uiso 0.5 1 d . . P L 1
O26W O 0.1690(8) 0.2602(8) 0.2978(5) 0.094(4) Uani 0.5 1 d . . P M 1
O33A O 1.084(3) 0.235(3) 0.257(2) 0.20(2) Uiso 0.25 1 d . . P N 2
O34W O 0.3144(8) -0.1000(8) 0.2709(6) 0.131(6) Uiso 0.611(18) 1 d . . P O 1
O34A O 0.2805(12) -0.1077(11) 0.3320(8) 0.119(8) Uiso 0.389(18) 1 d . . P O 2
O35W O 0.9279(9) 0.3018(8) -0.0595(6) 0.106(4) Uiso 0.5 1 d . . P P 1
O35A O 0.9772(16) 0.3190(14) -0.0301(10) 0.192(9) Uiso 0.5 1 d . . P Q 2
O58W O 0.8080(14) 0.2658(13) -0.1112(9) 0.184(9) Uiso 0.5 1 d . . P R 2
O39W O 0.8586(10) 0.9611(8) 0.3378(6) 0.151(7) Uiso 0.66(2) 1 d . . P S 1
O54W O 0.7960(11) 1.0508(11) 0.3491(8) 0.195(10) Uiso 0.66(2) 1 d . . P S 1
O39A O 0.7970(17) 0.9608(15) 0.3344(10) 0.134(12) Uiso 0.34(2) 1 d . . P S 2
O40W O 0.7775(9) 0.5797(8) 0.4001(6) 0.111(4) Uiso 0.5 1 d . . P T 1
O40A O 0.7559(17) 0.5404(16) 0.4301(12) 0.217(11) Uiso 0.5 1 d . . P U 2
O41W O 1.0359(9) 0.4250(8) 0.1979(6) 0.224(6) Uiso 1 1 d . . . . .
O43W O 0.7580(8) 0.2667(8) 0.4410(6) 0.217(6) Uiso 1 1 d . . . . .
O47W O 0.8190(10) 0.6431(9) 0.3291(6) 0.247(7) Uiso 1 1 d . . . . .
O48W O 1.1346(12) 0.5510(11) 0.2563(8) 0.291(9) Uiso 1 1 d . . . . .
O49W O 0.1036(13) 0.3606(12) 0.4183(9) 0.319(10) Uiso 1 1 d . . . . .
O50W O 0.4308(13) 0.8681(11) 0.2823(7) 0.166(8) Uiso 0.597(19) 1 d . . P J 1
O50A O 0.3669(13) 0.8383(12) 0.2803(8) 0.122(8) Uiso 0.403(19) 1 d . . P J 2
O53W O 0.7344(13) 0.3740(13) 0.5524(10) 0.223(11) Uiso 0.67(2) 1 d . . P V 1
O53A O 0.7428(14) 0.3573(13) 0.5966(10) 0.118(10) Uiso 0.33(2) 1 d . . P V 2
O62A O 0.7690(17) 0.3777(16) 0.5078(12) 0.147(13) Uiso 0.33(2) 1 d . . P V 2
O55W O 0.831(3) 0.400(3) -0.1492(18) 0.31(2) Uiso 0.46(2) 1 d . . P W 1
O55A O 0.9544(14) 0.4466(13) -0.1159(9) 0.192(12) Uiso 0.54(2) 1 d . . P W 2
O51W O 0.2405(13) 0.6768(13) 0.1711(9) 0.176(11) Uiso 0.54(2) 1 d . . P W 2
O60W O 0.863(2) 0.519(2) -0.0026(14) 0.242(13) Uiso 0.5 1 d . . P X 1
O77W O 0.9612(19) 0.5068(18) 0.0204(13) 0.120(10) Uiso 0.25 1 d . . P Y 1
O38W O 0.8887(11) 0.5785(8) 0.0491(7) 0.120(5) Uani 0.5 1 d . . P Z 2
O37W O 1.0563(8) 0.4122(7) -0.0785(7) 0.109(5) Uani 0.5 1 d . . P A 2
O60A O 0.9036(17) 0.4825(16) -0.0165(11) 0.201(10) Uiso 0.5 1 d . . P B 2
O61W O 0.932(2) 0.3674(19) 0.3443(13) 0.258(14) Uiso 0.5 1 d . . P . .
O63W O 1.1076(19) 0.4270(17) 0.3336(12) 0.238(13) Uiso 0.5 1 d . . P . .
O65W O 0.8888(19) 1.1873(17) 0.3700(12) 0.118(9) Uiso 0.25 1 d . . P C 1
O65A O 0.964(2) 1.220(2) 0.3804(14) 0.138(12) Uiso 0.25 1 d . . P D 2
O76W O 0.885(3) 1.297(3) 0.4133(17) 0.171(16) Uiso 0.25 1 d . . P E 2
O66W O 1.109(3) 0.545(2) 0.3512(17) 0.164(15) Uiso 0.25 1 d . . P . .
O67W O 0.138(2) -0.033(2) 0.3538(15) 0.149(13) Uiso 0.25 1 d . . P F 1
O81W O 0.179(4) -0.067(4) 0.366(3) 0.24(3) Uiso 0.25 1 d . . P G 2
O52W O 0.046(2) 0.001(2) 0.4030(14) 0.139(12) Uiso 0.25 1 d . . P H 2
O68W O 0.132(3) -0.132(2) 0.4401(17) 0.167(15) Uiso 0.25 1 d . . P . .
O69W O 0.080(3) 0.084(2) 0.5275(17) 0.162(15) Uiso 0.25 1 d . . P I 1
O82W O 0.057(3) 0.136(3) 0.552(2) 0.20(2) Uiso 0.25 1 d . . P J 2
O71W O 0.862(2) 0.510(2) 0.4214(15) 0.146(13) Uiso 0.25 1 d . . P K 1
O44W O 0.7303(11) 0.3679(11) 0.4064(7) 0.146(6) Uiso 0.5 1 d . . P L 1
O80W O 0.853(3) 0.432(3) 0.3750(19) 0.181(17) Uiso 0.25 1 d . . P M 2
O72W O 0.991(2) 0.756(2) 0.3947(14) 0.136(11) Uiso 0.25 1 d . . P N 1
O56W O 1.0361(11) 0.8217(11) 0.3255(7) 0.144(6) Uiso 0.5 1 d . . P O 2
O73W O 0.103(3) 0.502(3) 0.475(2) 0.196(19) Uiso 0.25 1 d . . P . .
O46W O 0.1775(11) 0.3012(10) 0.5298(7) 0.139(6) Uiso 0.5 1 d . . P P 1
O74W O 0.043(2) 0.255(2) 0.5108(17) 0.160(14) Uiso 0.25 1 d . . P Q 2
O75W O 0.087(4) -0.060(3) 0.517(2) 0.23(2) Uiso 0.25 1 d . . P . .
O30W O 0.8121(8) 0.4598(8) 0.2923(6) 0.107(4) Uani 0.5 1 d . . P R 1
O79W O -0.104(5) -0.492(5) 0.364(3) 0.29(3) Uiso 0.25 1 d . . P S 2
S1A S 0.89224(12) 0.14507(10) 0.24022(8) 0.0705(5) Uani 1 1 d . . . . .
S2A S 0.9809(6) 0.1810(8) -0.0238(6) 0.084(6) Uani 0.240(10) 1 d D . P T 1
O5A O 1.002(2) 0.2389(12) 0.0205(10) 0.131(17) Uani 0.240(10) 1 d D . P T 1
O6A O 0.9187(12) 0.185(2) -0.0413(15) 0.075(12) Uani 0.240(10) 1 d D . P T 1
O7A O 1.0108(15) 0.1451(14) -0.0618(8) 0.052(6) Uiso 0.240(10) 1 d D . P T 1
O64W O 1.1649(14) 0.2618(14) 0.0371(9) 0.085(8) Uiso 0.240(10) 1 d . . P T 1
S2A1 S 1.0002(4) 0.1702(2) -0.01698(19) 0.0925(17) Uani 0.760(10) 1 d D . P T 2
O6A1 O 0.9433(9) 0.1919(8) -0.0181(6) 0.123(6) Uani 0.760(10) 1 d D . P T 2
O5A1 O 1.0674(6) 0.2189(5) 0.0145(4) 0.137(5) Uani 0.760(10) 1 d D . P T 2
O7A1 O 1.0157(8) 0.1600(8) -0.0662(5) 0.138(7) Uani 0.760(10) 1 d D . P T 2
O4W O 0.8111(4) -0.2955(3) 0.0277(2) 0.0661(19) Uiso 0.760(10) 1 d . . P T 2
S3A S 0.60321(11) -0.03761(9) 0.01031(6) 0.0590(4) Uani 1 1 d . . . . .
S4A S 0.54961(9) -0.20010(8) 0.22873(5) 0.0503(4) Uani 1 1 d . . . . .
O1A O 0.8213(3) 0.1191(3) 0.2556(2) 0.0803(15) Uani 1 1 d . . . . .
O2A O 0.9508(3) 0.1798(3) 0.2818(2) 0.0837(16) Uani 1 1 d . . . . .
O3A O 0.9028(3) 0.1900(3) 0.2062(2) 0.0816(15) Uani 1 1 d . . . . .
O4A O 0.9170(3) -0.1104(2) 0.13547(18) 0.0615(11) Uani 1 1 d . . . . .
H4A H 0.9449 -0.1009 0.1142 0.092 Uiso 1 1 calc R U . . .
O8A O 0.8845(3) -0.0942(3) 0.04386(19) 0.0681(13) Uani 1 1 d . . . . .
H8A H 0.8636 -0.1299 0.0196 0.102 Uiso 1 1 calc R U . . .
O9A O 0.6599(4) 0.0368(3) 0.0208(3) 0.097(2) Uani 1 1 d . . . . .
O10A O 0.5622(3) -0.0602(3) -0.03730(17) 0.0628(12) Uani 1 1 d . . . . .
O11A O 0.5591(4) -0.0505(3) 0.0495(2) 0.0865(18) Uani 1 1 d . . . . .
O12A O 0.7574(3) -0.2112(3) 0.00023(18) 0.0705(14) Uani 1 1 d . . . . .
H12A H 0.7455 -0.2370 0.0201 0.106 Uiso 1 1 calc R U . . .
O13A O 0.5180(3) -0.1590(2) 0.21280(17) 0.0607(12) Uani 1 1 d . . . . .
O14A O 0.5853(3) -0.1689(3) 0.27881(16) 0.0607(11) Uani 1 1 d . . . . .
O15A O 0.4972(3) -0.2755(2) 0.21997(16) 0.0571(11) Uani 1 1 d . . . . .
O16A O 0.7724(2) -0.1924(2) 0.10272(15) 0.0507(10) Uani 1 1 d . . . . .
H16A H 0.8130 -0.1739 0.1197 0.076 Uiso 1 1 calc R U . . .
C1A C 0.8967(4) 0.0677(4) 0.2071(3) 0.0604(17) Uani 1 1 d . . . . .
C2A C 0.9408(4) 0.0731(4) 0.1702(3) 0.0665(18) Uani 1 1 d . . . . .
H2A H 0.9663 0.1181 0.1626 0.080 Uiso 1 1 calc R U . . .
C3A C 0.9485(4) 0.0147(4) 0.1442(3) 0.0638(18) Uani 1 1 d . . . . .
C4A C 0.9099(4) -0.0510(4) 0.1574(3) 0.0583(16) Uani 1 1 d . . . . .
C5A C 0.8652(4) -0.0576(4) 0.1942(2) 0.0560(15) Uani 1 1 d . . . . .
C6A C 0.8591(4) 0.0029(4) 0.2186(2) 0.0563(15) Uani 1 1 d . . . . .
H6A H 0.8286 -0.0005 0.2434 0.068 Uiso 1 1 calc R U . . .
C7A C 0.9975(4) 0.0226(4) 0.1047(3) 0.075(2) Uani 1 1 d . . . . .
H7A1 H 1.0440 0.0663 0.1172 0.090 Uiso 1 1 calc R U . . .
H7A2 H 1.0074 -0.0191 0.0971 0.090 Uiso 1 1 calc R U . . .
C8A C 0.9657(4) 0.0273(4) 0.0589(3) 0.077(2) Uani 1 1 d . . . . .
C9A C 0.9926(5) 0.0921(5) 0.0440(4) 0.091(3) Uani 1 1 d . . . . .
H9A H 1.0323 0.1344 0.0633 0.109 Uiso 1 1 calc R U . . .
C10A C 0.9594(5) 0.0931(5) -0.0002(3) 0.087(3) Uani 1 1 d . . . . .
C11A C 0.9027(5) 0.0332(4) -0.0272(3) 0.073(2) Uani 1 1 d . . . . .
H11A H 0.8815 0.0354 -0.0564 0.088 Uiso 1 1 calc R U . . .
C12A C 0.8742(4) -0.0310(4) -0.0145(3) 0.0657(18) Uani 1 1 d . . . . .
C13A C 0.9073(4) -0.0321(4) 0.0285(3) 0.0669(19) Uani 1 1 d . . . . .
C14A C 0.8102(4) -0.0974(4) -0.0456(3) 0.0635(17) Uani 1 1 d . . . . .
H14A H 0.8218 -0.1381 -0.0525 0.076 Uiso 1 1 calc R U . . .
H14B H 0.8005 -0.0887 -0.0774 0.076 Uiso 1 1 calc R U . . .
C15A C 0.7434(3) -0.1169(3) -0.0199(2) 0.0492(14) Uani 1 1 d . . . . .
C16A C 0.7064(4) -0.0771(3) -0.0176(2) 0.0500(14) Uani 1 1 d . . . . .
H161 H 0.7211 -0.0400 -0.0342 0.060 Uiso 1 1 calc R U . . .
C17A C 0.6491(3) -0.0899(3) 0.0082(2) 0.0453(13) Uani 1 1 d . . . . .
C18A C 0.6255(3) -0.1456(3) 0.0319(2) 0.0457(13) Uani 1 1 d . . . . .
H18A H 0.5855 -0.1547 0.0496 0.055 Uiso 1 1 calc R U . . .
C19A C 0.6604(4) -0.1872(3) 0.0297(2) 0.0470(14) Uani 1 1 d . . . . .
C20A C 0.7197(4) -0.1725(3) 0.0044(2) 0.0486(14) Uani 1 1 d . . . . .
C21A C 0.6330(4) -0.2483(3) 0.0552(2) 0.0498(14) Uani 1 1 d . . . . .
H21A H 0.6547 -0.2803 0.0433 0.060 Uiso 1 1 calc R U . . .
H21B H 0.5800 -0.2769 0.0464 0.060 Uiso 1 1 calc R U . . .
C22A C 0.6513(4) -0.2206(3) 0.1111(2) 0.0464(14) Uani 1 1 d . . . . .
C23A C 0.5993(4) -0.2223(3) 0.1408(2) 0.0481(14) Uani 1 1 d . . . . .
H23A H 0.5506 -0.2417 0.1266 0.058 Uiso 1 1 calc R U . . .
C24A C 0.6176(4) -0.1958(3) 0.1916(2) 0.0460(13) Uani 1 1 d . . . . .
C25A C 0.6886(4) -0.1665(3) 0.2121(2) 0.0491(14) Uani 1 1 d . . . . .
H25A H 0.7005 -0.1482 0.2467 0.059 Uiso 1 1 calc R U . . .
C26A C 0.7426(4) -0.1629(3) 0.1840(2) 0.0478(14) Uani 1 1 d . . . . .
C27A C 0.7225(4) -0.1921(3) 0.1325(2) 0.0500(14) Uani 1 1 d . . . . .
C28A C 0.8213(4) -0.1286(3) 0.2064(2) 0.0527(15) Uani 1 1 d . . . . .
H28A H 0.8243 -0.1208 0.2425 0.063 Uiso 1 1 calc R U . . .
H28B H 0.8417 -0.1615 0.1938 0.063 Uiso 1 1 calc R U . . .
S1B S 0.85009(11) 0.68754(10) 0.15688(7) 0.0672(5) Uani 1 1 d . . . . .
S2B S 0.62485(13) 0.45362(11) 0.30937(6) 0.0716(5) Uani 1 1 d . . . . .
S3B S 0.23682(11) 0.19176(9) 0.18470(7) 0.0639(5) Uani 1 1 d . . . . .
S4B S 0.54507(11) 0.31152(8) 0.03881(6) 0.0583(4) Uani 1 1 d . . . . .
O1B O 0.8744(3) 0.7341(3) 0.1251(2) 0.0905(18) Uani 1 1 d . . . . .
O2B O 0.8574(4) 0.6241(3) 0.1426(4) 0.120(3) Uani 1 1 d . . . . .
O3B O 0.8872(4) 0.7275(4) 0.2065(2) 0.101(2) Uani 1 1 d . . . . .
O4B O 0.5425(3) 0.6112(2) 0.16129(15) 0.0533(10) Uani 1 1 d . . . . .
H4B H 0.5181 0.5908 0.1333 0.080 Uiso 1 1 calc R U . . .
O5B O 0.6858(4) 0.4701(3) 0.2824(2) 0.0829(17) Uani 1 1 d . . . . .
O6B O 0.5722(4) 0.3777(3) 0.2954(2) 0.0845(17) Uani 1 1 d . . . . .
O7B O 0.6463(4) 0.4807(3) 0.36185(19) 0.0862(17) Uani 1 1 d . . . . .
O8B O 0.4700(3) 0.5996(2) 0.24685(15) 0.0529(10) Uani 1 1 d . . . . .
H8B H 0.4807 0.6087 0.2198 0.079 Uiso 1 1 calc R U . . .
O9B O 0.2362(3) 0.1942(3) 0.2362(2) 0.0832(17) Uani 1 1 d . . . . .
O10B O 0.2748(3) 0.1544(3) 0.1608(2) 0.0755(14) Uani 1 1 d . . . . .
O11B O 0.1648(3) 0.1631(3) 0.15894(19) 0.0707(13) Uani 1 1 d . . . . .
O12B O 0.3940(3) 0.4887(2) 0.16635(15) 0.0580(11) Uani 1 1 d . . . . .
H12B H 0.4062 0.5192 0.1935 0.087 Uiso 1 1 calc R U . . .
O13B O 0.4981(3) 0.2538(2) 0.05981(16) 0.0638(13) Uani 1 1 d . . . . .
O14B O 0.5400(3) 0.2876(2) -0.01465(17) 0.0662(12) Uani 1 1 d . . . . .
O15B O 0.6204(3) 0.3496(2) 0.06218(19) 0.0689(13) Uani 1 1 d . . . . .
O16B O 0.4451(3) 0.5324(2) 0.07866(16) 0.0587(11) Uani 1 1 d . . . . .
H16B H 0.4055 0.5183 0.0898 0.088 Uiso 1 1 calc R U . . .
C1B C 0.7575(4) 0.6620(3) 0.1580(2) 0.0571(16) Uani 1 1 d . . . . .
C2B C 0.7314(4) 0.6747(3) 0.2018(2) 0.0557(16) Uani 1 1 d . . . . .
H2B H 0.7631 0.6958 0.2318 0.067 Uiso 1 1 calc R U . . .
C3B C 0.6586(4) 0.6568(3) 0.2020(2) 0.0506(15) Uani 1 1 d . . . . .
C4B C 0.6126(4) 0.6263(3) 0.1579(2) 0.0507(15) Uani 1 1 d . . . . .
C5B C 0.6378(4) 0.6116(3) 0.1127(2) 0.0550(16) Uani 1 1 d . . . . .
C6B C 0.7116(4) 0.6305(3) 0.1141(3) 0.0581(17) Uani 1 1 d . . . . .
H6B H 0.7302 0.6214 0.0843 0.070 Uiso 1 1 calc R U . . .
C7B C 0.6296(4) 0.6693(3) 0.2509(2) 0.0522(15) Uani 1 1 d . . . . .
H7B1 H 0.6706 0.7007 0.2773 0.063 Uiso 1 1 calc R U . . .
H7B2 H 0.6004 0.6944 0.2486 0.063 Uiso 1 1 calc R U . . .
C8B C 0.5840(4) 0.5999(3) 0.2642(2) 0.0519(15) Uani 1 1 d . . . . .
C9B C 0.6190(4) 0.5641(4) 0.2795(2) 0.0587(17) Uani 1 1 d . . . . .
H9B H 0.6701 0.5845 0.2821 0.070 Uiso 1 1 calc R U . . .
C10B C 0.5795(4) 0.4986(4) 0.2909(2) 0.0594(17) Uani 1 1 d . . . . .
C11B C 0.5049(5) 0.4682(3) 0.2875(2) 0.0591(18) Uani 1 1 d . . . . .
H11B H 0.4786 0.4240 0.2960 0.071 Uiso 1 1 calc R U . . .
C12B C 0.4682(4) 0.5020(3) 0.2716(2) 0.0562(17) Uani 1 1 d . . . . .
C13B C 0.5085(4) 0.5690(3) 0.2610(2) 0.0505(15) Uani 1 1 d . . . . .
C14B C 0.3877(4) 0.4692(3) 0.2665(2) 0.0557(16) Uani 1 1 d . . . . .
H14C H 0.3726 0.5066 0.2658 0.067 Uiso 1 1 calc R U . . .
H14D H 0.3707 0.4504 0.2953 0.067 Uiso 1 1 calc R U . . .
C15B C 0.3529(4) 0.4082(3) 0.2195(2) 0.0544(15) Uani 1 1 d . . . . .
C16B C 0.3150(4) 0.3373(3) 0.2232(2) 0.0567(16) Uani 1 1 d . . . . .
H162 H 0.3099 0.3275 0.2545 0.068 Uiso 1 1 calc R U . . .
C17B C 0.2844(4) 0.2808(3) 0.1803(3) 0.0594(17) Uani 1 1 d . . . . .
C18B C 0.2928(4) 0.2948(3) 0.1346(2) 0.0578(16) Uani 1 1 d . . . . .
H18B H 0.2733 0.2561 0.1058 0.069 Uiso 1 1 calc R U . . .
C19B C 0.3298(4) 0.3655(3) 0.1303(2) 0.0566(16) Uani 1 1 d . . . . .
C20B C 0.3589(4) 0.4206(3) 0.1734(2) 0.0528(15) Uani 1 1 d . . . . .
C21B C 0.3392(4) 0.3822(3) 0.0802(2) 0.0587(17) Uani 1 1 d . . . . .
H21C H 0.3061 0.3389 0.0545 0.070 Uiso 1 1 calc R U . . .
H21D H 0.3259 0.4208 0.0795 0.070 Uiso 1 1 calc R U . . .
C22B C 0.4165(4) 0.4059(3) 0.0691(2) 0.0525(15) Uani 1 1 d . . . . .
C23B C 0.4421(4) 0.3571(3) 0.0589(2) 0.0542(16) Uani 1 1 d . . . . .
H23B H 0.4107 0.3085 0.0580 0.065 Uiso 1 1 calc R U . . .
C24B C 0.5126(4) 0.3756(3) 0.0496(2) 0.0550(16) Uani 1 1 d . . . . .
C25B C 0.5588(4) 0.4470(3) 0.0504(2) 0.0542(15) Uani 1 1 d . . . . .
H25B H 0.6068 0.4602 0.0437 0.065 Uiso 1 1 calc R U . . .
C26B C 0.5355(4) 0.4977(3) 0.0606(2) 0.0556(17) Uani 1 1 d . . . . .
C27B C 0.4646(4) 0.4779(3) 0.0694(2) 0.0546(16) Uani 1 1 d . . . . .
C28B C 0.5872(4) 0.5758(3) 0.0651(2) 0.0592(17) Uani 1 1 d . . . . .
H28C H 0.6160 0.5790 0.0374 0.071 Uiso 1 1 calc R U . . .
H28D H 0.5592 0.6020 0.0625 0.071 Uiso 1 1 calc R U . . .
S1C S 0.4367(15) -0.0005(8) 0.5959(3) 0.128(9) Uani 0.360(14) 1 d D . P U 1
O1C O 0.4742(12) 0.0169(9) 0.6441(4) 0.074(6) Uani 0.360(14) 1 d D . P U 1
O2C O 0.4649(19) -0.0343(15) 0.5609(9) 0.139(10) Uiso 0.360(14) 1 d D . P U 1
O3C O 0.3640(17) -0.0231(14) 0.6005(12) 0.19(2) Uani 0.360(14) 1 d D . P U 1
S1CA S 0.4991(5) 0.0287(3) 0.6039(2) 0.085(2) Uani 0.640(14) 1 d D . P U 2
O1CA O 0.5200(7) 0.0430(6) 0.6546(4) 0.086(3) Uiso 0.640(14) 1 d D . P U 2
O2CA O 0.5395(9) 0.0002(6) 0.5764(4) 0.124(6) Uani 0.640(14) 1 d D . P U 2
O3CA O 0.4263(10) -0.0167(12) 0.5827(10) 0.213(14) Uani 0.640(14) 1 d D . P U 2
S2C S 0.3582(2) 0.08890(14) 0.35753(10) 0.1270(14) Uani 1 1 d . . . . .
S3C S 0.30016(19) 0.41011(17) 0.41217(11) 0.1077(9) Uani 1 1 d . . . . .
S4C S 0.24148(17) 0.20909(13) 0.61595(8) 0.0987(8) Uani 1 1 d . . . . .
O4C O 0.5761(4) 0.3047(4) 0.5644(2) 0.097(2) Uani 1 1 d . . . . .
H4C H 0.5707 0.3322 0.5883 0.145 Uiso 1 1 calc R U . . .
O5C O 0.3086(7) 0.0574(5) 0.3892(3) 0.162(4) Uani 1 1 d . . . . .
O6C O 0.3265(7) 0.1151(4) 0.3245(3) 0.157(4) Uani 1 1 d . . . . .
O7C O 0.3813(7) 0.0452(5) 0.3281(4) 0.174(5) Uani 1 1 d . . . . .
O8C O 0.6191(5) 0.3419(5) 0.4788(3) 0.117(2) Uiso 1 1 d . . . . .
H8C H 0.6423 0.3291 0.4956 0.175 Uiso 1 1 calc R U . . .
O9C O 0.2614(10) 0.4292(10) 0.4422(7) 0.136(6) Uiso 0.561(13) 1 d . . P V 1
O10C O 0.2612(15) 0.3340(15) 0.3818(10) 0.201(10) Uiso 0.561(13) 1 d . . P V 1
O11C O 0.3382(7) 0.4635(7) 0.3852(5) 0.100(4) Uiso 0.561(13) 1 d . . P V 1
O9CA O 0.2314(9) 0.3656(9) 0.4282(6) 0.097(5) Uiso 0.439(13) 1 d . . P V 2
O101 O 0.2953(11) 0.3685(10) 0.3585(7) 0.115(6) Uiso 0.439(13) 1 d . . P V 2
O111 O 0.3130(9) 0.4809(8) 0.4153(6) 0.096(5) Uiso 0.439(13) 1 d . . P V 2
O59W O 0.6976(12) 0.4535(11) 0.4918(8) 0.136(8) Uiso 0.439(13) 1 d . . P V 2
O12C O 0.5384(4) 0.4049(3) 0.5220(2) 0.0850(17) Uani 1 1 d . . . . .
H12C H 0.5374 0.4164 0.5523 0.127 Uiso 1 1 calc R U . . .
O13C O 0.2033(5) 0.2074(4) 0.5725(2) 0.113(2) Uani 1 1 d . . . . .
O14C O 0.2375(6) 0.1392(4) 0.6139(3) 0.142(3) Uani 1 1 d . . . . .
O15C O 0.2198(4) 0.2391(5) 0.6604(3) 0.130(3) Uani 1 1 d . . . . .
O16C O 0.5474(4) 0.4099(3) 0.6206(2) 0.095(2) Uani 1 1 d . . . . .
C1C C 0.5237(7) 0.2263(5) 0.6150(3) 0.097(3) Uani 1 1 d . . . . .
C2C C 0.5034(9) 0.1595(6) 0.6235(3) 0.129(5) Uani 1 1 d . . . . .
H2C H 0.4855 0.1505 0.6533 0.155 Uiso 1 1 calc R U . . .
C3C C 0.5088(10) 0.1047(6) 0.5887(3) 0.149(7) Uani 1 1 d . . . . .
C4C C 0.5345(10) 0.1183(7) 0.5455(3) 0.157(7) Uani 1 1 d . . . . .
H4C1 H 0.5365 0.0808 0.5215 0.189 Uiso 1 1 calc R U . . .
C5C C 0.5576(8) 0.1853(6) 0.5357(3) 0.122(5) Uani 1 1 d . . . . .
C6C C 0.5519(7) 0.2390(5) 0.5724(3) 0.101(4) Uani 1 1 d . . . . .
C7C C 0.5880(9) 0.1994(8) 0.4897(4) 0.144(6) Uani 1 1 d . . . . .
H7C1 H 0.5944 0.1578 0.4721 0.172 Uiso 1 1 calc R U . . .
H7C2 H 0.6362 0.2419 0.4982 0.172 Uiso 1 1 calc R U . . .
C8C C 0.5399(9) 0.2127(8) 0.4550(4) 0.121(5) Uani 1 1 d . . . . .
C9C C 0.4776(10) 0.1547(7) 0.4265(4) 0.126(5) Uani 1 1 d . . . . .
H9C H 0.4650 0.1076 0.4292 0.151 Uiso 1 1 calc R U . . .
C10C C 0.4349(7) 0.1645(5) 0.3951(3) 0.104(4) Uani 1 1 d . . . . .
C11C C 0.4502(7) 0.2333(5) 0.3925(3) 0.094(3) Uani 1 1 d . . . . .
H11C H 0.4194 0.2404 0.3715 0.113 Uiso 1 1 calc R U . . .
C12C C 0.5106(7) 0.2912(5) 0.4210(3) 0.090(3) Uani 1 1 d . . . . .
C13C C 0.5592(8) 0.2836(7) 0.4532(4) 0.113(5) Uani 1 1 d . . . . .
C14C C 0.5269(6) 0.3676(4) 0.4183(3) 0.085(3) Uani 1 1 d . . . . .
H14E H 0.5770 0.4021 0.4335 0.102 Uiso 1 1 calc R U . . .
H14F H 0.5218 0.3688 0.3836 0.102 Uiso 1 1 calc R U . . .
C15C C 0.4742(6) 0.3888(4) 0.4455(3) 0.077(2) Uani 1 1 d . . . . .
C16C C 0.4182(6) 0.3909(4) 0.4209(3) 0.084(3) Uani 1 1 d . . . . .
H163 H 0.4123 0.3797 0.3861 0.101 Uiso 1 1 calc R U . . .
C17C C 0.3706(6) 0.4088(4) 0.4456(3) 0.080(2) Uani 1 1 d . . . . .
C18C C 0.3789(6) 0.4249(4) 0.4976(3) 0.085(3) Uani 1 1 d . . . . .
H18C H 0.3455 0.4367 0.5146 0.101 Uiso 1 1 calc R U . . .
C19C C 0.4339(5) 0.4236(4) 0.5237(3) 0.074(2) Uani 1 1 d . . . . .
C20C C 0.4821(6) 0.4056(4) 0.4974(3) 0.076(2) Uani 1 1 d . . . . .
C21C C 0.4423(5) 0.4412(4) 0.5794(3) 0.074(2) Uani 1 1 d . . . . .
H21E H 0.4110 0.4632 0.5912 0.088 Uiso 1 1 calc R U . . .
H21F H 0.4928 0.4769 0.5926 0.088 Uiso 1 1 calc R U . . .
C22C C 0.4227(5) 0.3754(4) 0.5989(3) 0.071(2) Uani 1 1 d . . . . .
C23C C 0.3510(5) 0.3282(4) 0.5986(3) 0.070(2) Uani 1 1 d . . . . .
H23C H 0.3138 0.3368 0.5864 0.084 Uiso 1 1 calc R U . . .
C24C C 0.3341(5) 0.2680(4) 0.6162(3) 0.075(2) Uani 1 1 d . . . . .
C25C C 0.3881(6) 0.2546(4) 0.6339(3) 0.077(3) Uani 1 1 d . . . . .
H25C H 0.3750 0.2127 0.6453 0.092 Uiso 1 1 calc R U . . .
C26C C 0.4609(5) 0.3014(4) 0.6354(2) 0.070(2) Uani 1 1 d . . . . .
C27C C 0.4779(5) 0.3632(4) 0.6181(3) 0.072(2) Uani 1 1 d . . . . .
C28C C 0.5170(6) 0.2842(5) 0.6524(3) 0.084(3) Uani 1 1 d . . . . .
H28E H 0.5053 0.2685 0.6829 0.101 Uiso 1 1 calc R U . . .
H28F H 0.5640 0.3282 0.6602 0.101 Uiso 1 1 calc R U . . .
N1X N 0.6878(3) 0.0212(3) 0.1752(2) 0.0539(13) Uani 1 1 d . . . . .
N2X N 0.4494(3) 0.0148(3) 0.2028(2) 0.0612(14) Uani 1 1 d . . . . .
N3X N 0.4442(3) 0.2336(3) 0.1791(2) 0.0603(14) Uani 1 1 d . . . . .
N4X N 0.6843(4) 0.4441(3) 0.1766(2) 0.0633(15) Uani 1 1 d . . . . .
N5X N 0.8858(4) 0.4169(3) 0.0968(3) 0.0790(19) Uani 1 1 d . . . . .
N6X N 0.8521(3) 0.1688(3) 0.0705(2) 0.0639(15) Uani 1 1 d . . . . .
C1X C 0.7775(4) 0.0693(3) 0.1080(2) 0.0552(15) Uani 1 1 d . . . . .
C2X C 0.7566(4) 0.0020(3) 0.1145(2) 0.0537(15) Uani 1 1 d . . . . .
H2X H 0.7744 -0.0279 0.0958 0.064 Uiso 1 1 calc R U . . .
C3X C 0.7103(4) -0.0228(3) 0.1475(2) 0.0527(15) Uani 1 1 d . . . . .
H3X H 0.6943 -0.0702 0.1508 0.063 Uiso 1 1 calc R U . . .
C4X C 0.7082(4) 0.0876(3) 0.1711(2) 0.0553(15) Uani 1 1 d . . . . .
H4X H 0.6919 0.1174 0.1916 0.066 Uiso 1 1 calc R U . . .
C5X C 0.7524(4) 0.1133(3) 0.1375(3) 0.0568(16) Uani 1 1 d . . . . .
H5X H 0.7660 0.1603 0.1341 0.068 Uiso 1 1 calc R U . . .
C6X C 0.6423(4) -0.0036(4) 0.2138(3) 0.0601(17) Uani 1 1 d . . . . .
H6X1 H 0.6700 0.0256 0.2465 0.072 Uiso 1 1 calc R U . . .
H6X2 H 0.6303 -0.0543 0.2115 0.072 Uiso 1 1 calc R U . . .
C7X C 0.5734(4) 0.0025(3) 0.2086(3) 0.0578(17) Uani 1 1 d . . . . .
C8X C 0.5367(4) -0.0102(3) 0.1636(3) 0.0602(17) Uani 1 1 d . . . . .
H8X H 0.5540 -0.0235 0.1342 0.072 Uiso 1 1 calc R U . . .
C9X C 0.4746(4) -0.0033(4) 0.1619(3) 0.0660(18) Uani 1 1 d . . . . .
H9X H 0.4492 -0.0116 0.1309 0.079 Uiso 1 1 calc R U . . .
C10X C 0.4835(5) 0.0266(5) 0.2468(3) 0.081(2) Uani 1 1 d . . . . .
H10X H 0.4651 0.0397 0.2757 0.098 Uiso 1 1 calc R U . . .
C11X C 0.5452(5) 0.0199(5) 0.2500(3) 0.078(2) Uani 1 1 d . . . . .
H11X H 0.5689 0.0273 0.2814 0.093 Uiso 1 1 calc R U . . .
C12X C 0.3839(4) 0.0262(4) 0.1994(3) 0.070(2) Uani 1 1 d . . . . .
H121 H 0.3612 0.0212 0.2297 0.084 Uiso 1 1 calc R U . . .
H122 H 0.3484 -0.0106 0.1713 0.084 Uiso 1 1 calc R U . . .
C13X C 0.4053(4) 0.1002(4) 0.1925(3) 0.0570(16) Uani 1 1 d . . . . .
C14X C 0.4087(4) 0.1114(4) 0.1459(3) 0.0620(17) Uani 1 1 d . . . . .
H14X H 0.3976 0.0722 0.1183 0.074 Uiso 1 1 calc R U . . .
C15X C 0.4278(4) 0.1780(4) 0.1391(2) 0.0606(17) Uani 1 1 d . . . . .
H15X H 0.4295 0.1853 0.1071 0.073 Uiso 1 1 calc R U . . .
C16X C 0.4420(5) 0.2243(4) 0.2245(3) 0.070(2) Uani 1 1 d . . . . .
H16X H 0.4541 0.2644 0.2517 0.084 Uiso 1 1 calc R U . . .
C17X C 0.4227(5) 0.1588(4) 0.2324(3) 0.0674(19) Uani 1 1 d . . . . .
H17X H 0.4211 0.1530 0.2648 0.081 Uiso 1 1 calc R U . . .
C18X C 0.4636(5) 0.3067(4) 0.1718(3) 0.068(2) Uani 1 1 d . . . . .
H181 H 0.4384 0.3007 0.1398 0.082 Uiso 1 1 calc R U . . .
H18D H 0.4457 0.3317 0.1977 0.082 Uiso 1 1 calc R U . . .
C19X C 0.5408(5) 0.3520(4) 0.1732(2) 0.0606(18) Uani 1 1 d . . . . .
C20X C 0.5646(5) 0.4226(4) 0.1693(2) 0.0606(18) Uani 1 1 d . . . . .
H20X H 0.5303 0.4392 0.1654 0.073 Uiso 1 1 calc R U . . .
C21X C 0.6349(5) 0.4669(4) 0.1709(2) 0.064(2) Uani 1 1 d . . . . .
H21X H 0.6499 0.5144 0.1681 0.076 Uiso 1 1 calc R U . . .
C22X C 0.6641(5) 0.3759(4) 0.1807(3) 0.0655(19) Uani 1 1 d . . . . .
H22X H 0.6997 0.3609 0.1851 0.079 Uiso 1 1 calc R U . . .
C23X C 0.5936(4) 0.3300(4) 0.1786(2) 0.0597(17) Uani 1 1 d . . . . .
H23X H 0.5797 0.2824 0.1808 0.072 Uiso 1 1 calc R U . . .
C24X C 0.7632(5) 0.4959(4) 0.1847(3) 0.076(2) Uani 1 1 d . . . . .
H24A H 0.7821 0.5073 0.2196 0.091 Uiso 1 1 calc R U . . .
H24B H 0.7695 0.5410 0.1774 0.091 Uiso 1 1 calc R U . . .
C25X C 0.8064(5) 0.4675(4) 0.1534(3) 0.071(2) Uani 1 1 d . . . . .
C26X C 0.7840(5) 0.4370(4) 0.1041(3) 0.073(2) Uani 1 1 d . . . . .
H26X H 0.7410 0.4335 0.0893 0.088 Uiso 1 1 calc R U . . .
C27X C 0.8251(6) 0.4112(4) 0.0760(3) 0.081(3) Uani 1 1 d . . . . .
H27X H 0.8098 0.3894 0.0419 0.097 Uiso 1 1 calc R U . . .
C28X C 0.9076(6) 0.4466(5) 0.1439(4) 0.089(3) Uani 1 1 d . . . . .
H28X H 0.9509 0.4493 0.1576 0.107 Uiso 1 1 calc R U . . .
C29X C 0.8716(5) 0.4734(4) 0.1736(3) 0.082(2) Uani 1 1 d . . . . .
H29X H 0.8896 0.4957 0.2074 0.099 Uiso 1 1 calc R U . . .
C30X C 0.9266(6) 0.3860(4) 0.0662(4) 0.093(3) Uani 1 1 d . . . . .
H30A H 0.9787 0.4144 0.0786 0.111 Uiso 1 1 calc R U . . .
H30B H 0.9193 0.3880 0.0319 0.111 Uiso 1 1 calc R U . . .
C31X C 0.9007(5) 0.3090(4) 0.0681(4) 0.082(3) Uani 1 1 d . . . . .
C32X C 0.9379(5) 0.2906(4) 0.0982(4) 0.088(3) Uani 1 1 d . . . . .
H32X H 0.9809 0.3267 0.1187 0.105 Uiso 1 1 calc R U . . .
C33X C 0.9132(5) 0.2205(4) 0.0989(3) 0.081(2) Uani 1 1 d . . . . .
H33X H 0.9394 0.2081 0.1197 0.097 Uiso 1 1 calc R U . . .
C34X C 0.8147(5) 0.1844(4) 0.0413(3) 0.077(2) Uani 1 1 d . . . . .
H34X H 0.7717 0.1472 0.0213 0.092 Uiso 1 1 calc R U . . .
C35X C 0.8380(5) 0.2552(5) 0.0396(4) 0.083(2) Uani 1 1 d . . . . .
H35X H 0.8107 0.2664 0.0188 0.100 Uiso 1 1 calc R U . . .
C36X C 0.8271(5) 0.0930(4) 0.0711(3) 0.068(2) Uani 1 1 d . . . . .
H36A H 0.8697 0.0860 0.0779 0.082 Uiso 1 1 calc R U . . .
H36B H 0.8020 0.0619 0.0381 0.082 Uiso 1 1 calc R U . . .
N1Y N 0.0336(8) 0.0331(5) 0.2636(5) 0.075(4) Uani 0.5 1 d DG U P W 1
C2Y C 0.0038(8) -0.0385(5) 0.2647(5) 0.058(4) Uani 0.5 1 d DG U P W 1
H2Y H -0.0258 -0.0545 0.2890 0.070 Uiso 0.5 1 calc R U P W 1
C3Y C 0.0173(9) -0.0867(4) 0.2302(5) 0.066(4) Uani 0.5 1 d DG U P W 1
H3Y H -0.0030 -0.1357 0.2309 0.079 Uiso 0.5 1 calc R U P W 1
C4Y C 0.0607(9) -0.0633(6) 0.1947(5) 0.071(4) Uani 0.5 1 d DG U P W 1
C5Y C 0.0905(9) 0.0083(6) 0.1936(5) 0.065(4) Uani 0.5 1 d DG U P W 1
H5Y H 0.1201 0.0243 0.1694 0.078 Uiso 0.5 1 calc R U P W 1
C6Y C 0.0769(9) 0.0565(5) 0.2281(6) 0.083(5) Uani 0.5 1 d DG U P W 1
H6Y H 0.0973 0.1054 0.2274 0.099 Uiso 0.5 1 calc R U P W 1
C7Y C 0.0728(13) -0.1134(9) 0.1564(6) 0.084(5) Uani 0.5 1 d D U P W 1
H7Y1 H 0.1178 -0.0865 0.1433 0.100 Uiso 0.5 1 calc R U P W 1
H7Y2 H 0.0325 -0.1360 0.1292 0.100 Uiso 0.5 1 calc R U P W 1
N8Y N 0.0786(9) -0.1717(6) 0.1753(5) 0.077(4) Uani 0.5 1 d DG U P W 1
C9Y C 0.0316(9) -0.2441(6) 0.1553(5) 0.091(5) Uani 0.5 1 d DG U P W 1
H9Y H -0.0030 -0.2583 0.1276 0.109 Uiso 0.5 1 calc R U P W 1
C10Y C 0.0354(9) -0.2955(5) 0.1758(6) 0.094(5) Uani 0.5 1 d DG U P W 1
H10Y H 0.0033 -0.3450 0.1622 0.112 Uiso 0.5 1 calc R U P W 1
C11Y C 0.0861(9) -0.2747(7) 0.2163(6) 0.113(6) Uani 0.5 1 d DG U P W 1
C12Y C 0.1331(10) -0.2023(8) 0.2363(7) 0.119(9) Uani 0.5 1 d DG U P W 1
H12Y H 0.1678 -0.1881 0.2640 0.143 Uiso 0.5 1 calc R U P W 1
C13Y C 0.1293(9) -0.1509(6) 0.2158(7) 0.130(10) Uani 0.5 1 d DG U P W 1
H13Y H 0.1614 -0.1014 0.2294 0.156 Uiso 0.5 1 calc R U P W 1
C14Y C 0.0805(16) -0.3352(12) 0.2337(11) 0.146(8) Uani 0.5 1 d D U P W 1
H141 H 0.0952 -0.3653 0.2093 0.175 Uiso 0.5 1 calc R U P W 1
H142 H 0.0297 -0.3651 0.2378 0.175 Uiso 0.5 1 calc R U P W 1
N15Y N 0.1291(10) -0.3089(10) 0.2833(6) 0.126(6) Uani 0.5 1 d DG U P W 1
C16Y C 0.1025(8) -0.2826(10) 0.3234(7) 0.135(7) Uani 0.5 1 d DG U P W 1
H16Y H 0.0560 -0.2853 0.3194 0.162 Uiso 0.5 1 calc R U P W 1
C17Y C 0.1438(11) -0.2525(12) 0.3694(6) 0.143(7) Uani 0.5 1 d DG U P W 1
H17Y H 0.1256 -0.2346 0.3968 0.171 Uiso 0.5 1 calc R U P W 1
C18Y C 0.2117(11) -0.2486(13) 0.3753(7) 0.179(10) Uani 0.5 1 d DG U P W 1
C19Y C 0.2383(8) -0.2748(14) 0.3352(9) 0.166(9) Uani 0.5 1 d DG U P W 1
H19Y H 0.2848 -0.2721 0.3392 0.199 Uiso 0.5 1 calc R U P W 1
C20Y C 0.1970(10) -0.3049(13) 0.2892(7) 0.154(9) Uani 0.5 1 d DG U P W 1
H20Y H 0.2152 -0.3229 0.2618 0.185 Uiso 0.5 1 calc R U P W 1
C21Y C 0.2436(19) -0.2380(14) 0.4259(11) 0.167(8) Uani 0.5 1 d D U P W 1
H211 H 0.2898 -0.2403 0.4251 0.201 Uiso 0.5 1 calc R U P W 1
H212 H 0.2103 -0.2764 0.4404 0.201 Uiso 0.5 1 calc R U P W 1
N22Y N 0.2570(12) -0.1611(8) 0.4586(7) 0.159(7) Uani 0.5 1 d DG U P W 1
C23Y C 0.2264(11) -0.1571(10) 0.5017(7) 0.177(9) Uani 0.5 1 d DG U P W 1
H23Y H 0.1995 -0.1993 0.5122 0.212 Uiso 0.5 1 calc R U P W 1
C24Y C 0.2351(13) -0.0912(12) 0.5295(6) 0.174(9) Uani 0.5 1 d DG U P W 1
H24Y H 0.2142 -0.0884 0.5589 0.208 Uiso 0.5 1 calc R U P W 1
C25Y C 0.2744(13) -0.0293(10) 0.5141(7) 0.162(8) Uani 0.5 1 d DG U P W 1
C26Y C 0.3050(12) -0.0333(9) 0.4710(8) 0.160(9) Uani 0.5 1 d DG U P W 1
H26Y H 0.3319 0.0090 0.4605 0.192 Uiso 0.5 1 calc R U P W 1
C27Y C 0.2963(13) -0.0992(10) 0.4432(7) 0.159(8) Uani 0.5 1 d DG U P W 1
H27Y H 0.3173 -0.1019 0.4138 0.190 Uiso 0.5 1 calc R U P W 1
C28Y C 0.293(2) 0.0396(15) 0.5443(9) 0.184(9) Uani 0.5 1 d D U P W 1
H281 H 0.3438 0.0610 0.5600 0.221 Uiso 0.5 1 calc R U P W 1
H282 H 0.2624 0.0344 0.5707 0.221 Uiso 0.5 1 calc R U P W 1
N29Y N 0.2867(14) 0.0917(12) 0.5180(7) 0.151(8) Uani 0.5 1 d DG U P W 1
C30Y C 0.2196(12) 0.0770(9) 0.4960(8) 0.140(8) Uani 0.5 1 d DG U P W 1
H30Y H 0.1783 0.0336 0.4962 0.168 Uiso 0.5 1 calc R U P W 1
C31Y C 0.2131(10) 0.1257(10) 0.4738(8) 0.106(6) Uani 0.5 1 d DG U P W 1
H31Y H 0.1673 0.1156 0.4588 0.127 Uiso 0.5 1 calc R U P W 1
C32Y C 0.2737(12) 0.1892(10) 0.4735(9) 0.112(7) Uani 0.5 1 d DG U P W 1
C33Y C 0.3407(10) 0.2040(11) 0.4954(9) 0.145(9) Uani 0.5 1 d DG U P W 1
H33Y H 0.3821 0.2474 0.4952 0.174 Uiso 0.5 1 calc R U P W 1
C34Y C 0.3472(11) 0.1552(13) 0.5177(7) 0.135(7) Uani 0.5 1 d DG U P W 1
H34Y H 0.3931 0.1653 0.5327 0.162 Uiso 0.5 1 calc R U P W 1
C35Y C 0.2598(17) 0.2392(10) 0.4542(9) 0.139(9) Uani 0.5 1 d D U P W 1
H35A H 0.3048 0.2739 0.4450 0.167 Uiso 0.5 1 calc R U P W 1
H35B H 0.2434 0.2663 0.4797 0.167 Uiso 0.5 1 calc R U P W 1
N36Y N 0.2047(9) 0.2010(10) 0.4113(5) 0.095(5) Uani 0.5 1 d DG U P W 1
C37Y C 0.1433(10) 0.2106(8) 0.4130(6) 0.119(6) Uani 0.5 1 d DG U P W 1
H37Y H 0.1393 0.2423 0.4407 0.143 Uiso 0.5 1 calc R U P W 1
C38Y C 0.0876(8) 0.1737(8) 0.3740(7) 0.115(7) Uani 0.5 1 d DG U P W 1
H38Y H 0.0456 0.1803 0.3751 0.138 Uiso 0.5 1 calc R U P W 1
C39Y C 0.0933(8) 0.1273(9) 0.3334(7) 0.101(7) Uani 0.5 1 d DG U P W 1
C40Y C 0.1547(9) 0.1177(12) 0.3318(6) 0.103(8) Uani 0.5 1 d DG U P W 1
H40Y H 0.1586 0.0860 0.3040 0.123 Uiso 0.5 1 calc R U P W 1
C41Y C 0.2104(8) 0.1546(12) 0.3707(7) 0.087(7) Uani 0.5 1 d DG U P W 1
H41Y H 0.2524 0.1480 0.3696 0.105 Uiso 0.5 1 calc R U P W 1
C42Y C 0.0256(10) 0.0871(9) 0.3032(10) 0.096(5) Uani 0.5 1 d D U P W 1
H42A H 0.0130 0.1189 0.2890 0.116 Uiso 0.5 1 calc R U P W 1
H42B H -0.0127 0.0628 0.3225 0.116 Uiso 0.5 1 calc R U P W 1
N1T N 0.0327(18) 0.0425(16) 0.2812(10) 0.188(11) Uani 0.5 1 d D U P X 2
C2T C 0.015(2) -0.0274(18) 0.2832(11) 0.170(11) Uani 0.5 1 d D U P X 2
H2T H -0.0024 -0.0425 0.3116 0.203 Uiso 0.5 1 calc R U P X 2
C3T C 0.022(2) -0.0757(17) 0.2440(12) 0.159(10) Uani 0.5 1 d D U P X 2
H3T H -0.0008 -0.1257 0.2420 0.191 Uiso 0.5 1 calc R U P X 2
C4T C 0.063(2) -0.0500(18) 0.2085(13) 0.214(11) Uani 0.5 1 d D U P X 2
C5T C 0.082(2) 0.0198(18) 0.2069(13) 0.219(12) Uani 0.5 1 d D U P X 2
H5T H 0.1035 0.0368 0.1801 0.263 Uiso 0.5 1 calc R U P X 2
C6T C 0.0689(17) 0.0653(17) 0.2446(10) 0.204(11) Uani 0.5 1 d D U P X 2
H6T H 0.0862 0.1142 0.2442 0.245 Uiso 0.5 1 calc R U P X 2
C7T C 0.085(2) -0.0931(19) 0.1715(11) 0.251(13) Uani 0.5 1 d D U P X 2
H7T1 H 0.1346 -0.0634 0.1658 0.301 Uiso 0.5 1 calc R U P X 2
H7T2 H 0.0524 -0.1106 0.1402 0.301 Uiso 0.5 1 calc R U P X 2
N8T N 0.0809(17) -0.1572(17) 0.1889(12) 0.242(12) Uani 0.5 1 d D U P X 2
C9T C 0.038(2) -0.2274(19) 0.1645(13) 0.239(13) Uani 0.5 1 d D U P X 2
H9T H 0.0117 -0.2428 0.1327 0.286 Uiso 0.5 1 calc R U P X 2
C10T C 0.0378(19) -0.2737(19) 0.1922(17) 0.271(15) Uani 0.5 1 d D U P X 2
H10T H -0.0058 -0.3085 0.1995 0.326 Uiso 0.5 1 calc R U P X 2
C11T C 0.105(2) -0.266(2) 0.2085(15) 0.265(14) Uani 0.5 1 d D U P X 2
C12T C 0.1566(17) -0.195(2) 0.2315(16) 0.212(12) Uani 0.5 1 d D U P X 2
H12T H 0.1953 -0.1827 0.2557 0.254 Uiso 0.5 1 calc R U P X 2
C13T C 0.145(2) -0.1444(19) 0.2156(15) 0.216(13) Uani 0.5 1 d D U P X 2
H13T H 0.1840 -0.0969 0.2232 0.259 Uiso 0.5 1 calc R U P X 2
C14T C 0.092(2) -0.3226(19) 0.2338(16) 0.280(15) Uani 0.5 1 d D U P X 2
H14G H 0.0876 -0.3667 0.2106 0.336 Uiso 0.5 1 calc R U P X 2
H14H H 0.0479 -0.3345 0.2495 0.336 Uiso 0.5 1 calc R U P X 2
N15T N 0.1597(18) -0.290(2) 0.2728(12) 0.243(13) Uani 0.5 1 d D U P X 2
C16T C 0.147(2) -0.276(3) 0.3214(14) 0.262(16) Uani 0.5 1 d D U P X 2
H16T H 0.1042 -0.2729 0.3296 0.314 Uiso 0.5 1 calc R U P X 2
C17T C 0.199(2) -0.265(3) 0.3570(12) 0.272(16) Uani 0.5 1 d D U P X 2
H17T H 0.1878 -0.2787 0.3869 0.326 Uiso 0.5 1 calc R U P X 2
C18T C 0.2705(19) -0.235(2) 0.3467(10) 0.206(12) Uani 0.5 1 d D U P X 2
C19T C 0.2824(17) -0.2590(16) 0.2999(10) 0.179(9) Uani 0.5 1 d D U P X 2
H19T H 0.3282 -0.2555 0.2937 0.215 Uiso 0.5 1 calc R U P X 2
C20T C 0.2249(19) -0.2888(18) 0.2618(10) 0.182(10) Uani 0.5 1 d D U P X 2
H20T H 0.2302 -0.3080 0.2292 0.218 Uiso 0.5 1 calc R U P X 2
C21T C 0.328(2) -0.2070(17) 0.3888(12) 0.202(10) Uani 0.5 1 d D U P X 2
H21G H 0.3759 -0.1875 0.3775 0.242 Uiso 0.5 1 calc R U P X 2
H21H H 0.3226 -0.2463 0.4037 0.242 Uiso 0.5 1 calc R U P X 2
N22T N 0.3214(16) -0.1446(11) 0.4288(8) 0.170(8) Uani 0.5 1 d D U P X 2
C23T C 0.298(2) -0.1577(13) 0.4728(10) 0.166(9) Uani 0.5 1 d D U P X 2
H23T H 0.2904 -0.2009 0.4807 0.199 Uiso 0.5 1 calc R U P X 2
C24T C 0.2870(17) -0.1054(11) 0.5053(9) 0.155(8) Uani 0.5 1 d D U P X 2
H24T H 0.2557 -0.1172 0.5295 0.186 Uiso 0.5 1 calc R U P X 2
C25T C 0.3234(15) -0.0354(10) 0.5008(8) 0.130(7) Uani 0.5 1 d D U P X 2
C26T C 0.349(2) -0.0238(13) 0.4574(10) 0.163(9) Uani 0.5 1 d D U P X 2
H26T H 0.3642 0.0225 0.4522 0.195 Uiso 0.5 1 calc R U P X 2
C27T C 0.354(2) -0.0758(13) 0.4208(10) 0.183(10) Uani 0.5 1 d D U P X 2
H27T H 0.3765 -0.0657 0.3928 0.220 Uiso 0.5 1 calc R U P X 2
C28T C 0.3259(17) 0.0226(12) 0.5375(8) 0.129(7) Uani 0.5 1 d D U P X 2
H28G H 0.3730 0.0460 0.5587 0.155 Uiso 0.5 1 calc R U P X 2
H28H H 0.2880 0.0029 0.5582 0.155 Uiso 0.5 1 calc R U P X 2
N29T N 0.3163(12) 0.0794(9) 0.5200(6) 0.111(5) Uani 0.5 1 d D U P X 2
C30T C 0.2482(13) 0.0632(12) 0.4997(11) 0.123(7) Uani 0.5 1 d D U P X 2
H30T H 0.2084 0.0184 0.4993 0.148 Uiso 0.5 1 calc R U P X 2
C31T C 0.2377(14) 0.1114(10) 0.4801(8) 0.108(6) Uani 0.5 1 d D U P X 2
H31T H 0.1907 0.1003 0.4668 0.130 Uiso 0.5 1 calc R U P X 2
C32T C 0.2952(14) 0.1753(12) 0.4796(12) 0.120(7) Uani 0.5 1 d D U P X 2
C33T C 0.3637(13) 0.1957(11) 0.5020(9) 0.107(6) Uani 0.5 1 d D U P X 2
H33T H 0.4024 0.2424 0.5056 0.129 Uiso 0.5 1 calc R U P X 2
C34T C 0.3727(12) 0.1426(10) 0.5191(8) 0.116(6) Uani 0.5 1 d D U P X 2
H34T H 0.4199 0.1518 0.5304 0.140 Uiso 0.5 1 calc R U P X 2
C35T C 0.2780(17) 0.2264(12) 0.4657(12) 0.142(9) Uani 0.5 1 d D U P X 2
H35C H 0.3216 0.2619 0.4556 0.171 Uiso 0.5 1 calc R U P X 2
H35D H 0.2667 0.2525 0.4951 0.171 Uiso 0.5 1 calc R U P X 2
N36T N 0.2183(16) 0.1986(18) 0.4263(10) 0.147(8) Uani 0.5 1 d D U P X 2
C37T C 0.1559(17) 0.1997(16) 0.4393(11) 0.166(9) Uani 0.5 1 d D U P X 2
H37T H 0.1514 0.2200 0.4718 0.199 Uiso 0.5 1 calc R U P X 2
C38T C 0.0984(17) 0.1681(15) 0.3999(10) 0.156(9) Uani 0.5 1 d D U P X 2
H38T H 0.0573 0.1753 0.4052 0.187 Uiso 0.5 1 calc R U P X 2
C39T C 0.0984(16) 0.1276(16) 0.3547(10) 0.139(8) Uani 0.5 1 d D U P X 2
C40T C 0.1637(17) 0.1276(18) 0.3437(11) 0.138(10) Uani 0.5 1 d D U P X 2
H40T H 0.1666 0.1005 0.3130 0.166 Uiso 0.5 1 calc R U P X 2
C4IT C 0.2231(18) 0.168(2) 0.3788(11) 0.142(10) Uani 0.5 1 d D U P X 2
H4IT H 0.2691 0.1753 0.3702 0.171 Uiso 0.5 1 calc R U P X 2
C42T C 0.0319(18) 0.096(2) 0.3248(13) 0.206(12) Uani 0.5 1 d D U P X 2
H42C H 0.0246 0.1338 0.3140 0.247 Uiso 0.5 1 calc R U P X 2
H42D H -0.0080 0.0727 0.3432 0.247 Uiso 0.5 1 calc R U P X 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A S1A O3A 113.1(4) . . ?
O1A S1A O2A 112.9(4) . . ?
O3A S1A O2A 112.0(4) . . ?
O1A S1A C1A 105.4(3) . . ?
O3A S1A C1A 106.2(4) . . ?
O2A S1A C1A 106.5(3) . . ?
O6A S2A O5A 96(3) . . ?
O6A S2A O7A 115(2) . . ?
O5A S2A O7A 143(2) . . ?
O6A S2A C10A 114.8(16) . . ?
O5A S2A C10A 105.0(12) . . ?
O7A S2A C10A 80.6(14) . . ?
O7A1 S2A1 O5A1 107.7(8) . . ?
O7A1 S2A1 O6A1 104.5(9) . . ?
O5A1 S2A1 O6A1 118.5(9) . . ?
O7A1 S2A1 C10A 112.8(7) . . ?
O5A1 S2A1 C10A 110.8(7) . . ?
O6A1 S2A1 C10A 102.5(7) . . ?
O10A S3A O11A 113.6(4) . . ?
O10A S3A O9A 111.7(3) . . ?
O11A S3A O9A 112.2(4) . . ?
O10A S3A C17A 106.8(3) . . ?
O11A S3A C17A 106.7(3) . . ?
O9A S3A C17A 105.3(3) . . ?
O14A S4A O13A 112.8(3) . . ?
O14A S4A O15A 112.5(3) . . ?
O13A S4A O15A 111.4(3) . . ?
O14A S4A C24A 106.1(3) . . ?
O13A S4A C24A 106.1(3) . . ?
O15A S4A C24A 107.3(3) . . ?
C6A C1A C2A 120.1(6) . . ?
C6A C1A S1A 120.6(6) . . ?
C2A C1A S1A 119.3(6) . . ?
C3A C2A C1A 121.8(7) . . ?
C2A C3A C4A 116.9(7) . . ?
C2A C3A C7A 120.6(7) . . ?
C4A C3A C7A 122.6(6) . . ?
O4A C4A C5A 116.8(6) . . ?
O4A C4A C3A 120.9(6) . . ?
C5A C4A C3A 122.2(6) . . ?
C6A C5A C4A 118.2(7) . . ?
C6A C5A C28A 119.7(6) . . ?
C4A C5A C28A 122.0(6) . . ?
C1A C6A C5A 120.9(7) . . ?
C8A C7A C3A 112.6(7) . . ?
C13A C8A C9A 116.7(9) . . ?
C13A C8A C7A 121.2(8) . . ?
C9A C8A C7A 122.1(8) . . ?
C8A C9A C10A 119.2(9) . . ?
C11A C10A C9A 120.2(8) . . ?
C11A C10A S2A1 124.4(9) . . ?
C9A C10A S2A1 115.2(7) . . ?
C11A C10A S2A 113.7(9) . . ?
C9A C10A S2A 125.7(8) . . ?
C10A C11A C12A 123.2(9) . . ?
C11A C12A C13A 116.6(8) . . ?
C11A C12A C14A 121.8(7) . . ?
C13A C12A C14A 121.6(7) . . ?
O8A C13A C8A 114.4(8) . . ?
O8A C13A C12A 121.4(7) . . ?
C8A C13A C12A 124.2(8) . . ?
C12A C14A C15A 111.2(5) . . ?
C16A C15A C20A 118.3(6) . . ?
C16A C15A C14A 119.8(6) . . ?
C20A C15A C14A 121.8(6) . . ?
C17A C16A C15A 121.3(5) . . ?
C16A C17A C18A 120.0(5) . . ?
C16A C17A S3A 119.9(4) . . ?
C18A C17A S3A 120.1(5) . . ?
C19A C18A C17A 120.2(6) . . ?
C18A C19A C20A 119.2(5) . . ?
C18A C19A C21A 119.2(6) . . ?
C20A C19A C21A 121.6(5) . . ?
O12A C20A C19A 123.1(5) . . ?
O12A C20A C15A 116.0(6) . . ?
C19A C20A C15A 120.9(5) . . ?
C19A C21A C22A 112.2(5) . . ?
C23A C22A C27A 119.1(6) . . ?
C23A C22A C21A 121.7(6) . . ?
C27A C22A C21A 119.2(6) . . ?
C22A C23A C24A 120.5(6) . . ?
C25A C24A C23A 119.6(6) . . ?
C25A C24A S4A 121.0(5) . . ?
C23A C24A S4A 119.4(5) . . ?
C26A C25A C24A 122.2(6) . . ?
C25A C26A C27A 117.4(6) . . ?
C25A C26A C28A 122.3(5) . . ?
C27A C26A C28A 120.4(6) . . ?
O16A C27A C22A 118.1(5) . . ?
O16A C27A C26A 120.7(6) . . ?
C22A C27A C26A 121.2(6) . . ?
C5A C28A C26A 111.4(5) . . ?
O2B S1B O1B 115.4(5) . . ?
O2B S1B O3B 109.9(5) . . ?
O1B S1B O3B 109.2(4) . . ?
O2B S1B C1B 107.7(4) . . ?
O1B S1B C1B 106.7(3) . . ?
O3B S1B C1B 107.6(4) . . ?
O5B S2B O7B 112.5(4) . . ?
O5B S2B O6B 113.1(4) . . ?
O7B S2B O6B 112.1(4) . . ?
O5B S2B C10B 105.2(3) . . ?
O7B S2B C10B 108.1(3) . . ?
O6B S2B C10B 105.1(4) . . ?
O9B S3B O10B 112.9(4) . . ?
O9B S3B O11B 112.0(4) . . ?
O10B S3B O11B 111.4(3) . . ?
O9B S3B C17B 107.2(3) . . ?
O10B S3B C17B 106.4(3) . . ?
O11B S3B C17B 106.4(3) . . ?
O13B S4B O14B 112.3(3) . . ?
O13B S4B O15B 114.1(3) . . ?
O14B S4B O15B 111.4(3) . . ?
O13B S4B C24B 106.3(3) . . ?
O14B S4B C24B 106.0(3) . . ?
O15B S4B C24B 106.1(3) . . ?
C2B C1B C6B 120.3(7) . . ?
C2B C1B S1B 120.8(6) . . ?
C6B C1B S1B 118.9(5) . . ?
C1B C2B C3B 120.3(7) . . ?
C4B C3B C2B 119.5(6) . . ?
C4B C3B C7B 120.6(6) . . ?
C2B C3B C7B 119.9(6) . . ?
O4B C4B C3B 115.8(5) . . ?
O4B C4B C5B 122.9(6) . . ?
C3B C4B C5B 121.3(6) . . ?
C6B C5B C4B 117.4(6) . . ?
C6B C5B C28B 121.3(6) . . ?
C4B C5B C28B 121.2(7) . . ?
C1B C6B C5B 121.2(6) . . ?
C8B C7B C3B 112.0(5) . . ?
C9B C8B C13B 118.8(6) . . ?
C9B C8B C7B 117.9(6) . . ?
C13B C8B C7B 123.3(5) . . ?
C10B C9B C8B 120.5(7) . . ?
C11B C10B C9B 120.5(6) . . ?
C11B C10B S2B 119.8(5) . . ?
C9B C10B S2B 119.7(6) . . ?
C10B C11B C12B 120.4(6) . . ?
C11B C12B C13B 119.0(7) . . ?
C11B C12B C14B 121.2(6) . . ?
C13B C12B C14B 119.8(6) . . ?
O8B C13B C8B 123.1(5) . . ?
O8B C13B C12B 116.1(6) . . ?
C8B C13B C12B 120.8(6) . . ?
C12B C14B C15B 111.1(5) . . ?
C20B C15B C16B 118.7(6) . . ?
C20B C15B C14B 122.1(5) . . ?
C16B C15B C14B 119.2(5) . . ?
C15B C16B C17B 119.7(6) . . ?
C18B C17B C16B 120.4(6) . . ?
C18B C17B S3B 119.8(5) . . ?
C16B C17B S3B 119.8(5) . . ?
C17B C18B C19B 120.6(6) . . ?
C20B C19B C18B 117.9(6) . . ?
C20B C19B C21B 120.6(5) . . ?
C18B C19B C21B 121.5(6) . . ?
O12B C20B C15B 122.6(6) . . ?
O12B C20B C19B 114.6(5) . . ?
C15B C20B C19B 122.8(6) . . ?
C22B C21B C19B 111.9(6) . . ?
C23B C22B C27B 117.3(7) . . ?
C23B C22B C21B 119.8(6) . . ?
C27B C22B C21B 122.9(6) . . ?
C22B C23B C24B 122.5(6) . . ?
C23B C24B C25B 118.9(6) . . ?
C23B C24B S4B 121.3(5) . . ?
C25B C24B S4B 119.8(6) . . ?
C26B C25B C24B 120.5(7) . . ?
C25B C26B C27B 119.7(6) . . ?
C25B C26B C28B 120.3(7) . . ?
C27B C26B C28B 119.9(6) . . ?
O16B C27B C26B 115.9(5) . . ?
O16B C27B C22B 123.1(7) . . ?
C26B C27B C22B 121.0(6) . . ?
C5B C28B C26B 112.9(5) . . ?
O3C S1C O2C 127(2) . . ?
O3C S1C O1C 107.4(16) . . ?
O2C S1C O1C 110.3(18) . . ?
O3C S1C C3C 123.4(13) . . ?
O2C S1C C3C 93.3(17) . . ?
O1C S1C C3C 89.9(11) . . ?
O2CA S1CA O1CA 110.6(8) . . ?
O2CA S1CA O3CA 105.5(13) . . ?
O1CA S1CA O3CA 120.7(12) . . ?
O2CA S1CA C3C 110.2(6) . . ?
O1CA S1CA C3C 110.9(7) . . ?
O3CA S1CA C3C 98.0(11) . . ?
O7C S2C O5C 116.2(6) . . ?
O7C S2C O6C 106.3(6) . . ?
O5C S2C O6C 110.3(7) . . ?
O7C S2C C10C 108.6(7) . . ?
O5C S2C C10C 107.3(5) . . ?
O6C S2C C10C 107.9(5) . . ?
O9C S3C O11C 112.1(9) . . ?
O111 S3C O9CA 114.0(9) . . ?
O9C S3C O10C 114.1(13) . . ?
O11C S3C O10C 115.4(12) . . ?
O111 S3C O101 111.9(10) . . ?
O9CA S3C O101 104.5(10) . . ?
O9C S3C C17C 110.0(8) . . ?
O111 S3C C17C 111.2(7) . . ?
O11C S3C C17C 102.7(6) . . ?
O9CA S3C C17C 109.0(7) . . ?
O10C S3C C17C 101.3(10) . . ?
O101 S3C C17C 105.7(8) . . ?
O13C S4C O15C 111.9(5) . . ?
O13C S4C O14C 111.3(5) . . ?
O15C S4C O14C 113.9(6) . . ?
O13C S4C C24C 106.6(4) . . ?
O15C S4C C24C 106.9(4) . . ?
O14C S4C C24C 105.6(5) . . ?
C6C C1C C2C 118.5(7) . . ?
C6C C1C C28C 121.1(7) . . ?
C2C C1C C28C 120.4(7) . . ?
C1C C2C C3C 120.9(8) . . ?
C4C C3C C2C 119.0(8) . . ?
C4C C3C S1CA 119.7(7) . . ?
C2C C3C S1CA 120.3(6) . . ?
C4C C3C S1C 123.7(9) . . ?
C2C C3C S1C 112.4(10) . . ?
C3C C4C C5C 122.3(8) . . ?
C4C C5C C6C 116.4(8) . . ?
C4C C5C C7C 121.1(8) . . ?
C6C C5C C7C 122.4(9) . . ?
O4C C6C C1C 120.0(7) . . ?
O4C C6C C5C 117.3(7) . . ?
C1C C6C C5C 122.7(8) . . ?
C5C C7C C8C 113.1(10) . . ?
C9C C8C C13C 121.0(12) . . ?
C9C C8C C7C 120.0(11) . . ?
C13C C8C C7C 119.0(15) . . ?
C10C C9C C8C 121.4(10) . . ?
C9C C10C C11C 120.3(12) . . ?
C9C C10C S2C 119.9(8) . . ?
C11C C10C S2C 119.8(9) . . ?
C12C C11C C10C 119.1(10) . . ?
C11C C12C C13C 122.8(9) . . ?
C11C C12C C14C 118.8(9) . . ?
C13C C12C C14C 118.4(11) . . ?
O8C C13C C8C 124.3(12) . . ?
O8C C13C C12C 120.3(9) . . ?
C8C C13C C12C 115.3(13) . . ?
C15C C14C C12C 109.4(7) . . ?
C16C C15C C20C 118.5(8) . . ?
C16C C15C C14C 121.8(7) . . ?
C20C C15C C14C 119.7(8) . . ?
C17C C16C C15C 121.4(8) . . ?
C16C C17C C18C 119.4(9) . . ?
C16C C17C S3C 119.3(7) . . ?
C18C C17C S3C 121.4(8) . . ?
C19C C18C C17C 121.3(9) . . ?
C18C C19C C20C 117.9(8) . . ?
C18C C19C C21C 120.8(8) . . ?
C20C C19C C21C 121.3(8) . . ?
O12C C20C C19C 119.9(7) . . ?
O12C C20C C15C 118.7(8) . . ?
C19C C20C C15C 121.4(9) . . ?
C19C C21C C22C 112.8(6) . . ?
C23C C22C C27C 120.2(7) . . ?
C23C C22C C21C 119.9(8) . . ?
C27C C22C C21C 120.0(8) . . ?
C22C C23C C24C 119.1(8) . . ?
C23C C24C C25C 121.1(9) . . ?
C23C C24C S4C 117.9(8) . . ?
C25C C24C S4C 120.9(6) . . ?
C24C C25C C26C 121.3(7) . . ?
C25C C26C C27C 117.4(8) . . ?
C25C C26C C28C 120.1(7) . . ?
C27C C26C C28C 122.4(9) . . ?
O16C C27C C26C 118.5(8) . . ?
O16C C27C C22C 120.7(7) . . ?
C26C C27C C22C 120.8(9) . . ?
C26C C28C C1C 112.9(8) . . ?
C4X N1X C3X 122.1(6) . . ?
C4X N1X C6X 118.8(5) . . ?
C3X N1X C6X 119.0(5) . . ?
C10X N2X C9X 120.9(7) . . ?
C10X N2X C12X 119.6(6) . . ?
C9X N2X C12X 119.4(6) . . ?
C16X N3X C15X 121.3(6) . . ?
C16X N3X C18X 119.6(6) . . ?
C15X N3X C18X 119.0(6) . . ?
C21X N4X C22X 121.1(7) . . ?
C21X N4X C24X 120.2(6) . . ?
C22X N4X C24X 118.3(7) . . ?
C28X N5X C27X 120.7(8) . . ?
C28X N5X C30X 120.5(9) . . ?
C27X N5X C30X 118.7(8) . . ?
C34X N6X C33X 121.0(7) . . ?
C34X N6X C36X 119.2(7) . . ?
C33X N6X C36X 119.8(7) . . ?
C2X C1X C5X 118.2(6) . . ?
C2X C1X C36X 118.6(6) . . ?
C5X C1X C36X 123.2(6) . . ?
C1X C2X C3X 120.9(6) . . ?
N1X C3X C2X 119.1(6) . . ?
N1X C4X C5X 120.5(6) . . ?
C4X C5X C1X 119.2(6) . . ?
N1X C6X C7X 111.8(5) . . ?
C11X C7X C8X 118.4(7) . . ?
C11X C7X C6X 119.3(7) . . ?
C8X C7X C6X 122.3(6) . . ?
C9X C8X C7X 119.0(7) . . ?
N2X C9X C8X 121.1(7) . . ?
N2X C10X C11X 119.7(7) . . ?
C10X C11X C7X 120.9(8) . . ?
N2X C12X C13X 109.8(6) . . ?
C14X C13X C17X 118.2(6) . . ?
C14X C13X C12X 120.3(7) . . ?
C17X C13X C12X 121.4(6) . . ?
C15X C14X C13X 121.0(7) . . ?
N3X C15X C14X 118.7(6) . . ?
N3X C16X C17X 121.3(7) . . ?
C16X C17X C13X 119.4(6) . . ?
C19X C18X N3X 114.4(6) . . ?
C23X C19X C20X 117.1(8) . . ?
C23X C19X C18X 124.2(6) . . ?
C20X C19X C18X 118.6(6) . . ?
C21X C20X C19X 121.3(7) . . ?
C20X C21X N4X 120.1(6) . . ?
C23X C22X N4X 120.0(7) . . ?
C22X C23X C19X 120.5(6) . . ?
N4X C24X C25X 113.0(6) . . ?
C26X C25X C29X 118.5(8) . . ?
C26X C25X C24X 120.5(8) . . ?
C29X C25X C24X 121.0(8) . . ?
C25X C26X C27X 119.2(9) . . ?
N5X C27X C26X 120.2(9) . . ?
N5X C28X C29X 123.0(10) . . ?
C28X C29X C25X 118.3(9) . . ?
N5X C30X C31X 109.5(7) . . ?
C32X C31X C35X 118.1(7) . . ?
C32X C31X C30X 121.6(9) . . ?
C35X C31X C30X 120.3(10) . . ?
C33X C32X C31X 120.2(9) . . ?
N6X C33X C32X 120.6(9) . . ?
N6X C34X C35X 120.1(9) . . ?
C31X C35X C34X 120.0(9) . . ?
N6X C36X C1X 114.3(6) . . ?
C2Y N1Y C6Y 120.0 . . ?
C2Y N1Y C42Y 120.7(10) . . ?
C6Y N1Y C42Y 119.0(10) . . ?
N1Y C2Y C3Y 120.0 . . ?
C4Y C3Y C2Y 120.0 . . ?
C3Y C4Y C5Y 120.0 . . ?
C3Y C4Y C7Y 121.3(9) . . ?
C5Y C4Y C7Y 118.6(9) . . ?
C6Y C5Y C4Y 120.0 . . ?
C5Y C6Y N1Y 120.0 . . ?
C4Y C7Y N8Y 112.2(12) . . ?
C9Y N8Y C13Y 120.0 . . ?
C9Y N8Y C7Y 121.7(10) . . ?
C13Y N8Y C7Y 118.1(10) . . ?
N8Y C9Y C10Y 120.0 . . ?
C11Y C10Y C9Y 120.0 . . ?
C10Y C11Y C12Y 120.0 . . ?
C10Y C11Y C14Y 112.3(13) . . ?
C12Y C11Y C14Y 127.7(13) . . ?
C13Y C12Y C11Y 120.0 . . ?
C12Y C13Y N8Y 120.0 . . ?
C11Y C14Y N15Y 110.5(16) . . ?
C16Y N15Y C20Y 120.0 . . ?
C16Y N15Y C14Y 114.7(15) . . ?
C20Y N15Y C14Y 125.1(16) . . ?
N15Y C16Y C17Y 120.0 . . ?
C18Y C17Y C16Y 120.0 . . ?
C17Y C18Y C19Y 120.0 . . ?
C17Y C18Y C21Y 117(2) . . ?
C19Y C18Y C21Y 119.7(19) . . ?
C20Y C19Y C18Y 120.0 . . ?
C19Y C20Y N15Y 120.0 . . ?
C18Y C21Y N22Y 108.7(18) . . ?
C23Y N22Y C27Y 120.0 . . ?
C23Y N22Y C21Y 119.2(17) . . ?
C27Y N22Y C21Y 120.7(17) . . ?
N22Y C23Y C24Y 120.0 . . ?
C25Y C24Y C23Y 120.0 . . ?
C26Y C25Y C24Y 120.0 . . ?
C26Y C25Y C28Y 117.5(18) . . ?
C24Y C25Y C28Y 121.9(17) . . ?
C25Y C26Y C27Y 120.0 . . ?
C26Y C27Y N22Y 120.0 . . ?
C25Y C28Y N29Y 115.2(18) . . ?
C30Y N29Y C34Y 120.0 . . ?
C30Y N29Y C28Y 120.0(18) . . ?
C34Y N29Y C28Y 120.0(18) . . ?
C31Y C30Y N29Y 120.0 . . ?
C30Y C31Y C32Y 120.0 . . ?
C33Y C32Y C31Y 120.0 . . ?
C33Y C32Y C35Y 124.2(15) . . ?
C31Y C32Y C35Y 115.4(15) . . ?
C32Y C33Y C34Y 120.0 . . ?
C33Y C34Y N29Y 120.0 . . ?
C32Y C35Y N36Y 110.1(14) . . ?
C37Y N36Y C41Y 120.0 . . ?
C37Y N36Y C35Y 117.1(15) . . ?
C41Y N36Y C35Y 122.9(14) . . ?
C38Y C37Y N36Y 120.0 . . ?
C39Y C38Y C37Y 120.0 . . ?
C38Y C39Y C40Y 120.0 . . ?
C38Y C39Y C42Y 109.1(12) . . ?
C40Y C39Y C42Y 129.8(11) . . ?
C41Y C40Y C39Y 120.0 . . ?
C40Y C41Y N36Y 120.0 . . ?
C39Y C42Y N1Y 106.1(12) . . ?
C6T N1T C2T 117(2) . . ?
C6T N1T C42T 119(2) . . ?
C2T N1T C42T 121(2) . . ?
N1T C2T C3T 121(2) . . ?
C4T C3T C2T 119(2) . . ?
C3T C4T C5T 117.7(19) . . ?
C3T C4T C7T 123(2) . . ?
C5T C4T C7T 119(2) . . ?
C4T C5T C6T 120(2) . . ?
N1T C6T C5T 122(2) . . ?
C4T C7T N8T 110(2) . . ?
C9T N8T C13T 114(2) . . ?
C9T N8T C7T 124(2) . . ?
C13T N8T C7T 115(2) . . ?
N8T C9T C10T 111(2) . . ?
C9T C10T C11T 116(3) . . ?
C10T C11T C12T 114(2) . . ?
C10T C11T C14T 107(3) . . ?
C12T C11T C14T 119(3) . . ?
C13T C12T C11T 114(2) . . ?
C12T C13T N8T 125(2) . . ?
C11T C14T N15T 104(2) . . ?
C16T N15T C20T 121(2) . . ?
C16T N15T C14T 115(2) . . ?
C20T N15T C14T 123(2) . . ?
C17T C16T N15T 117(2) . . ?
C16T C17T C18T 116(3) . . ?
C19T C18T C17T 117(2) . . ?
C19T C18T C21T 120(3) . . ?
C17T C18T C21T 116(3) . . ?
C18T C19T C20T 118(2) . . ?
N15T C20T C19T 118(2) . . ?
C18T C21T N22T 109(2) . . ?
C23T N22T C27T 123.1(17) . . ?
C23T N22T C21T 119(2) . . ?
C27T N22T C21T 117(2) . . ?
N22T C23T C24T 118.2(18) . . ?
C25T C24T C23T 117(2) . . ?
C26T C25T C24T 119.2(17) . . ?
C26T C25T C28T 119.5(19) . . ?
C24T C25T C28T 121(2) . . ?
C25T C26T C27T 123.8(19) . . ?
C26T C27T N22T 114.1(19) . . ?
C25T C28T N29T 116.6(17) . . ?
C34T N29T C30T 118.9(15) . . ?
C34T N29T C28T 122.3(19) . . ?
C30T N29T C28T 118.5(17) . . ?
C31T C30T N29T 120.6(18) . . ?
C32T C31T C30T 119.9(18) . . ?
C31T C32T C33T 121.5(16) . . ?
C31T C32T C35T 116(2) . . ?
C33T C32T C35T 120.9(17) . . ?
C32T C33T C34T 116.1(17) . . ?
N29T C34T C33T 122.3(17) . . ?
C32T C35T N36T 116.9(18) . . ?
C37T N36T C4IT 121.7(19) . . ?
C37T N36T C35T 117(2) . . ?
C4IT N36T C35T 121(2) . . ?
N36T C37T C38T 114(2) . . ?
C39T C38T C37T 124(2) . . ?
C38T C39T C42T 112(2) . . ?
C38T C39T C40T 117.7(19) . . ?
C42T C39T C40T 130(2) . . ?
C4IT C40T C39T 118(2) . . ?
C40T C4IT N36T 122(2) . . ?
C39T C42T N1T 108(2) . . ?
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
O12W O70W 0.80(3) 2_655 ?
O70W O12W 0.80(3) 2_655 ?
O38W O37W 1.32(2) 2_765 ?
O37W O38W 1.32(2) 2_765 ?
O80W O79W 1.58(8) 1_665 ?
O79W O80W 1.58(8) 1_445 ?
S1A O1A 1.446(6) . ?
S1A O3A 1.461(6) . ?
S1A O2A 1.474(6) . ?
S1A C1A 1.765(7) . ?
S2A O6A 1.431(15) . ?
S2A O5A 1.453(15) . ?
S2A O7A 1.492(15) . ?
S2A C10A 2.012(15) . ?
S2A1 O7A1 1.424(10) . ?
S2A1 O5A1 1.443(11) . ?
S2A1 O6A1 1.464(12) . ?
S2A1 C10A 1.677(10) . ?
S3A O10A 1.438(5) . ?
S3A O11A 1.449(6) . ?
S3A O9A 1.463(6) . ?
S3A C17A 1.770(6) . ?
S4A O14A 1.447(5) . ?
S4A O13A 1.452(4) . ?
S4A O15A 1.456(5) . ?
S4A C24A 1.765(6) . ?
O4A C4A 1.367(8) . ?
O8A C13A 1.379(9) . ?
O12A C20A 1.372(7) . ?
O16A C27A 1.355(7) . ?
C1A C6A 1.378(10) . ?
C1A C2A 1.395(10) . ?
C2A C3A 1.386(10) . ?
C3A C4A 1.420(10) . ?
C3A C7A 1.517(10) . ?
C4A C5A 1.400(10) . ?
C5A C6A 1.395(9) . ?
C5A C28A 1.513(9) . ?
C7A C8A 1.486(12) . ?
C8A C13A 1.392(11) . ?
C8A C9A 1.417(12) . ?
C9A C10A 1.424(14) . ?
C10A C11A 1.346(12) . ?
C11A C12A 1.374(10) . ?
C12A C13A 1.395(11) . ?
C12A C14A 1.514(11) . ?
C14A C15A 1.520(9) . ?
C15A C16A 1.382(9) . ?
C15A C20A 1.414(8) . ?
C16A C17A 1.368(9) . ?
C17A C18A 1.405(8) . ?
C18A C19A 1.378(8) . ?
C19A C20A 1.391(9) . ?
C19A C21A 1.530(7) . ?
C21A C22A 1.530(8) . ?
C22A C23A 1.381(9) . ?
C22A C27A 1.393(9) . ?
C23A C24A 1.395(8) . ?
C24A C25A 1.379(9) . ?
C25A C26A 1.377(9) . ?
C26A C27A 1.421(8) . ?
C26A C28A 1.523(9) . ?
S1B O2B 1.415(6) . ?
S1B O1B 1.424(6) . ?
S1B O3B 1.460(6) . ?
S1B C1B 1.764(8) . ?
S2B O5B 1.443(6) . ?
S2B O7B 1.446(6) . ?
S2B O6B 1.461(6) . ?
S2B C10B 1.770(7) . ?
S3B O9B 1.442(6) . ?
S3B O10B 1.445(6) . ?
S3B O11B 1.452(6) . ?
S3B C17B 1.759(6) . ?
S4B O13B 1.457(5) . ?
S4B O14B 1.467(5) . ?
S4B O15B 1.467(6) . ?
S4B C24B 1.768(7) . ?
O4B C4B 1.364(8) . ?
O8B C13B 1.348(8) . ?
O12B C20B 1.379(7) . ?
O16B C27B 1.382(8) . ?
C1B C2B 1.383(9) . ?
C1B C6B 1.384(10) . ?
C2B C3B 1.394(10) . ?
C3B C4B 1.390(9) . ?
C3B C7B 1.536(8) . ?
C4B C5B 1.414(8) . ?
C5B C6B 1.406(10) . ?
C5B C28B 1.510(10) . ?
C7B C8B 1.508(8) . ?
C8B C9B 1.401(9) . ?
C8B C13B 1.405(10) . ?
C9B C10B 1.396(10) . ?
C10B C11B 1.388(11) . ?
C11B C12B 1.399(10) . ?
C12B C13B 1.413(9) . ?
C12B C14B 1.497(10) . ?
C14B C15B 1.533(9) . ?
C15B C20B 1.383(9) . ?
C15B C16B 1.401(9) . ?
C16B C17B 1.405(9) . ?
C17B C18B 1.385(9) . ?
C18B C19B 1.403(9) . ?
C19B C20B 1.393(9) . ?
C19B C21B 1.529(9) . ?
C21B C22B 1.528(10) . ?
C22B C23B 1.360(9) . ?
C22B C27B 1.421(9) . ?
C23B C24B 1.391(10) . ?
C24B C25B 1.398(9) . ?
C25B C26B 1.363(9) . ?
C26B C27B 1.392(10) . ?
C26B C28B 1.514(8) . ?
S1C O3C 1.394(17) . ?
S1C O2C 1.394(16) . ?
S1C O1C 1.439(14) . ?
S1C C3C 2.15(2) . ?
S1CA O2CA 1.405(9) . ?
S1CA O1CA 1.412(11) . ?
S1CA O3CA 1.417(16) . ?
S1CA C3C 1.711(9) . ?
S2C O7C 1.373(8) . ?
S2C O5C 1.418(9) . ?
S2C O6C 1.474(10) . ?
S2C C10C 1.784(13) . ?
S3C O9C 1.309(18) . ?
S3C O111 1.407(16) . ?
S3C O11C 1.460(13) . ?
S3C O9CA 1.476(17) . ?
S3C O10C 1.50(3) . ?
S3C O101 1.55(2) . ?
S3C C17C 1.748(10) . ?
S4C O13C 1.434(7) . ?
S4C O15C 1.457(8) . ?
S4C O14C 1.459(8) . ?
S4C C24C 1.779(10) . ?
O4C C6C 1.348(10) . ?
O8C C13C 1.351(15) . ?
O12C C20C 1.362(11) . ?
O16C C27C 1.337(11) . ?
C1C C6C 1.377(11) . ?
C1C C2C 1.386(12) . ?
C1C C28C 1.506(10) . ?
C2C C3C 1.408(11) . ?
C3C C4C 1.379(13) . ?
C4C C5C 1.398(14) . ?
C5C C6C 1.420(11) . ?
C5C C7C 1.490(12) . ?
C7C C8C 1.547(17) . ?
C8C C9C 1.40(2) . ?
C8C C13C 1.408(15) . ?
C9C C10C 1.360(17) . ?
C10C C11C 1.388(11) . ?
C11C C12C 1.381(15) . ?
C12C C13C 1.438(16) . ?
C12C C14C 1.545(11) . ?
C14C C15C 1.529(12) . ?
C15C C16C 1.374(13) . ?
C15C C20C 1.415(11) . ?
C16C C17C 1.369(13) . ?
C17C C18C 1.420(12) . ?
C18C C19C 1.367(13) . ?
C19C C20C 1.404(12) . ?
C19C C21C 1.519(10) . ?
C21C C22C 1.522(9) . ?
C22C C23C 1.384(12) . ?
C22C C27C 1.417(12) . ?
C23C C24C 1.392(10) . ?
C24C C25C 1.394(13) . ?
C25C C26C 1.395(13) . ?
C26C C27C 1.415(9) . ?
C26C C28C 1.481(12) . ?
N1X C4X 1.334(8) . ?
N1X C3X 1.347(8) . ?
N1X C6X 1.489(8) . ?
N2X C10X 1.333(10) . ?
N2X C9X 1.333(9) . ?
N2X C12X 1.500(9) . ?
N3X C16X 1.338(9) . ?
N3X C15X 1.357(9) . ?
N3X C18X 1.504(8) . ?
N4X C21X 1.349(10) . ?
N4X C22X 1.368(8) . ?
N4X C24X 1.499(11) . ?
N5X C28X 1.310(12) . ?
N5X C27X 1.330(12) . ?
N5X C30X 1.483(11) . ?
N6X C34X 1.319(11) . ?
N6X C33X 1.343(11) . ?
N6X C36X 1.481(8) . ?
C1X C2X 1.372(9) . ?
C1X C5X 1.408(9) . ?
C1X C36X 1.490(10) . ?
C2X C3X 1.374(9) . ?
C4X C5X 1.367(9) . ?
C6X C7X 1.513(10) . ?
C7X C11X 1.372(10) . ?
C7X C8X 1.378(10) . ?
C8X C9X 1.372(11) . ?
C10X C11X 1.366(12) . ?
C12X C13X 1.511(9) . ?
C13X C14X 1.385(9) . ?
C13X C17X 1.390(10) . ?
C14X C15X 1.367(9) . ?
C16X C17X 1.356(10) . ?
C18X C19X 1.462(11) . ?
C19X C23X 1.402(10) . ?
C19X C20X 1.403(9) . ?
C20X C21X 1.341(11) . ?
C22X C23X 1.351(11) . ?
C24X C25X 1.502(11) . ?
C25X C26X 1.370(11) . ?
C25X C29X 1.409(13) . ?
C26X C27X 1.392(12) . ?
C28X C29X 1.344(13) . ?
C30X C31X 1.513(10) . ?
C31X C32X 1.374(14) . ?
C31X C35X 1.376(13) . ?
C32X C33X 1.366(11) . ?
C34X C35X 1.391(11) . ?
N1Y C2Y 1.3900 . ?
N1Y C6Y 1.3900 . ?
N1Y C42Y 1.496(18) . ?
C2Y C3Y 1.3900 . ?
C3Y C4Y 1.3900 . ?
C4Y C5Y 1.3900 . ?
C4Y C7Y 1.461(13) . ?
C5Y C6Y 1.3900 . ?
C7Y N8Y 1.519(17) . ?
N8Y C9Y 1.3900 . ?
N8Y C13Y 1.3900 . ?
C9Y C10Y 1.3900 . ?
C10Y C11Y 1.3900 . ?
C11Y C12Y 1.3900 . ?
C11Y C14Y 1.45(2) . ?
C12Y C13Y 1.3900 . ?
C14Y N15Y 1.55(2) . ?
N15Y C16Y 1.3900 . ?
N15Y C20Y 1.3900 . ?
C16Y C17Y 1.3900 . ?
C17Y C18Y 1.3900 . ?
C18Y C19Y 1.3900 . ?
C18Y C21Y 1.49(3) . ?
C19Y C20Y 1.3900 . ?
C21Y N22Y 1.61(3) . ?
N22Y C23Y 1.3900 . ?
N22Y C27Y 1.3900 . ?
C23Y C24Y 1.3900 . ?
C24Y C25Y 1.3900 . ?
C25Y C26Y 1.3900 . ?
C25Y C28Y 1.41(2) . ?
C26Y C27Y 1.3900 . ?
C28Y N29Y 1.53(2) . ?
N29Y C30Y 1.3900 . ?
N29Y C34Y 1.3900 . ?
C30Y C31Y 1.3900 . ?
C31Y C32Y 1.3900 . ?
C32Y C33Y 1.3900 . ?
C32Y C35Y 1.44(2) . ?
C33Y C34Y 1.3900 . ?
C35Y N36Y 1.46(2) . ?
N36Y C37Y 1.3900 . ?
N36Y C41Y 1.3900 . ?
C37Y C38Y 1.3900 . ?
C38Y C39Y 1.3900 . ?
C39Y C40Y 1.3900 . ?
C39Y C42Y 1.42(2) . ?
C40Y C41Y 1.3900 . ?
N1T C6T 1.344(17) . ?
N1T C2T 1.396(17) . ?
N1T C42T 1.50(2) . ?
C2T C3T 1.403(18) . ?
C3T C4T 1.379(17) . ?
C4T C5T 1.386(17) . ?
C4T C7T 1.46(2) . ?
C5T C6T 1.396(18) . ?
C7T N8T 1.53(2) . ?
N8T C9T 1.367(18) . ?
N8T C13T 1.414(18) . ?
C9T C10T 1.394(19) . ?
C10T C11T 1.403(19) . ?
C11T C12T 1.413(19) . ?
C11T C14T 1.47(3) . ?
C12T C13T 1.366(18) . ?
C14T N15T 1.55(3) . ?
N15T C16T 1.394(18) . ?
N15T C20T 1.399(18) . ?
C16T C17T 1.383(19) . ?
C17T C18T 1.399(19) . ?
C18T C19T 1.377(18) . ?
C18T C21T 1.48(3) . ?
C19T C20T 1.403(18) . ?
C21T N22T 1.61(3) . ?
N22T C23T 1.381(17) . ?
N22T C27T 1.402(17) . ?
C23T C24T 1.399(17) . ?
C24T C25T 1.390(17) . ?
C25T C26T 1.373(17) . ?
C25T C28T 1.42(2) . ?
C26T C27T 1.385(17) . ?
C28T N29T 1.50(2) . ?
N29T C34T 1.352(16) . ?
N29T C30T 1.384(17) . ?
C30T C31T 1.373(16) . ?
C31T C32T 1.369(17) . ?
C32T C33T 1.388(17) . ?
C32T C35T 1.43(2) . ?
C33T C34T 1.418(16) . ?
C35T N36T 1.46(2) . ?
N36T C37T 1.373(17) . ?
N36T C4IT 1.383(17) . ?
C37T C38T 1.421(18) . ?
C38T C39T 1.377(17) . ?
C39T C42T 1.40(2) . ?
C39T C40T 1.408(17) . ?
C40T C4IT 1.373(18) . ?
