#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:00:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178455 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/76/4027684.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_4027684
loop_
_publ_author_name
'Ling Chen'
'Heng-Yi Zhang'
'Yu Liu'
_publ_section_title
;
 High Affinity Crown Ether Complexes in Water: Thermodynamic Analysis,
 Evidence of Crystallography and Binding of NAD+
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9766
_journal_page_last               9773
_journal_paper_doi               10.1021/jo301911w
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C66 H106 N4 O35.72 S4'
_chemical_formula_weight         1655.31
_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           SHELXL-97
_cell_angle_alpha                110.9050(10)
_cell_angle_beta                 113.174(6)
_cell_angle_gamma                97.646(4)
_cell_formula_units_Z            2
_cell_length_a                   15.794(6)
_cell_length_b                   17.349(6)
_cell_length_c                   17.438(7)
_cell_measurement_reflns_used    11099
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.9
_cell_volume                     3890(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33463
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.9582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         13689
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+4.8926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                10243
_reflns_number_total             13689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo301911w_si_004.cif
_cod_data_source_block           shelx
_cod_database_code               4027684
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.75627(7) 0.74297(6) 0.48605(6) 0.0221(2) Uani 1 1 d . . .
S2 S 0.66507(8) 0.92304(7) 0.18041(7) 0.0293(2) Uani 1 1 d . . .
S3 S 0.31258(7) 0.78526(6) 0.38733(6) 0.0226(2) Uani 1 1 d . . .
S4 S 0.29640(8) 0.53478(7) -0.02918(7) 0.0314(3) Uani 1 1 d . . .
O1 O 0.7258(2) 0.64771(17) 0.44087(18) 0.0276(6) Uani 1 1 d . . .
O2 O 0.84844(19) 0.78086(17) 0.57214(17) 0.0264(6) Uani 1 1 d . . .
O3 O 0.67849(19) 0.77478(17) 0.49721(18) 0.0253(6) Uani 1 1 d . . .
O4 O 0.6022(2) 0.83306(18) 0.11651(18) 0.0358(7) Uani 1 1 d . . .
O5 O 0.7383(2) 0.95253(19) 0.15788(19) 0.0352(7) Uani 1 1 d . . .
O6 O 0.6090(2) 0.98325(19) 0.19158(19) 0.0344(7) Uani 1 1 d . . .
O7 O 0.7797(2) 0.80406(17) 0.17837(17) 0.0298(7) Uani 1 1 d . . .
O8 O 0.8353(3) 0.7858(2) 0.0272(2) 0.0487(9) Uani 1 1 d . . .
O9 O 0.9942(3) 0.9092(2) 0.0476(2) 0.0526(9) Uani 1 1 d . . .
O10 O 1.1702(3) 0.9734(2) 0.21920(19) 0.0430(8) Uani 1 1 d . . .
O11 O 1.19368(19) 1.07126(16) 0.44734(17) 0.0236(6) Uani 1 1 d . . .
O12 O 0.3420(2) 0.87821(17) 0.41452(17) 0.0285(6) Uani 1 1 d . . .
O13 O 0.39519(19) 0.75610(17) 0.42338(17) 0.0271(6) Uani 1 1 d . . .
O14 O 0.2363(2) 0.76046(18) 0.40965(18) 0.0289(6) Uani 1 1 d . . .
O15 O 0.3505(2) 0.62043(19) -0.01092(19) 0.0337(7) Uani 1 1 d . . .
O16 O 0.3582(2) 0.47922(19) -0.0203(2) 0.0378(7) Uani 1 1 d . . .
O17 O 0.2054(2) 0.4911(2) -0.11573(19) 0.0449(9) Uani 1 1 d . . .
O18 O 0.25758(19) 0.59218(17) 0.31158(18) 0.0271(6) Uani 1 1 d . . .
O19 O 0.2213(2) 0.51979(18) 0.43640(19) 0.0304(6) Uani 1 1 d . . .
O20 O 0.03790(19) 0.44830(17) 0.41595(18) 0.0273(6) Uani 1 1 d . . .
O21 O -0.1042(2) 0.32789(19) 0.22256(18) 0.0337(7) Uani 1 1 d . . .
O22 O -0.1838(2) 0.3458(2) 0.01851(18) 0.0377(7) Uani 1 1 d . . .
C1 C 0.7848(3) 0.7163(3) 0.2594(3) 0.0248(8) Uani 1 1 d . . .
H1 H 0.7965 0.6725 0.2169 0.030 Uiso 1 1 calc R . .
C2 C 0.7809(3) 0.7071(3) 0.3347(3) 0.0241(8) Uani 1 1 d . . .
H2 H 0.7838 0.6545 0.3393 0.029 Uiso 1 1 calc R . .
C3 C 0.7729(3) 0.7727(2) 0.4023(2) 0.0208(8) Uani 1 1 d . . .
C4 C 0.7669(3) 0.8519(2) 0.3949(2) 0.0202(8) Uani 1 1 d . . .
C5 C 0.7756(3) 0.9297(2) 0.4689(2) 0.0214(8) Uani 1 1 d . . .
C6 C 0.7585(3) 1.0004(2) 0.4550(3) 0.0227(8) Uani 1 1 d . . .
H6 H 0.7675 1.0522 0.5053 0.027 Uiso 1 1 calc R . .
C7 C 0.7275(3) 0.9953(2) 0.3656(3) 0.0245(8) Uani 1 1 d . . .
H7 H 0.7083 1.0415 0.3544 0.029 Uiso 1 1 calc R . .
C8 C 0.7240(3) 0.9253(2) 0.2938(2) 0.0234(8) Uani 1 1 d . . .
C9 C 0.7528(3) 0.8548(2) 0.3097(2) 0.0205(8) Uani 1 1 d . . .
C10 C 0.7717(3) 0.7882(2) 0.2472(2) 0.0235(8) Uani 1 1 d . . .
C11 C 0.7504(4) 0.7281(3) 0.0920(3) 0.0406(12) Uani 1 1 d . . .
H11A H 0.6869 0.6879 0.0721 0.049 Uiso 1 1 calc R . .
H11B H 0.7989 0.6969 0.1008 0.049 Uiso 1 1 calc R . .
C12 C 0.7427(4) 0.7580(3) 0.0189(3) 0.0425(12) Uani 1 1 d . . .
H12A H 0.6986 0.7097 -0.0441 0.051 Uiso 1 1 calc R . .
H12B H 0.7151 0.8066 0.0268 0.051 Uiso 1 1 calc R . .
C13 C 0.8314(4) 0.8155(4) -0.0409(3) 0.0543(14) Uani 1 1 d . . .
H13A H 0.8118 0.8687 -0.0285 0.065 Uiso 1 1 calc R . .
H13B H 0.7824 0.7702 -0.1041 0.065 Uiso 1 1 calc R . .
C14 C 0.9278(4) 0.8345(3) -0.0365(3) 0.0498(13) Uani 1 1 d . . .
H14A H 0.9517 0.7841 -0.0396 0.060 Uiso 1 1 calc R . .
H14B H 0.9223 0.8446 -0.0905 0.060 Uiso 1 1 calc R . .
C15 C 1.0853(4) 0.9354(4) 0.0554(3) 0.0494(13) Uani 1 1 d . . .
H15A H 1.0799 0.9567 0.0086 0.059 Uiso 1 1 calc R . .
H15B H 1.1089 0.8846 0.0415 0.059 Uiso 1 1 calc R . .
C16 C 1.1564(4) 1.0046(3) 0.1492(3) 0.0500(13) Uani 1 1 d . . .
H16A H 1.2192 1.0233 0.1506 0.060 Uiso 1 1 calc R . .
H16B H 1.1332 1.0555 0.1637 0.060 Uiso 1 1 calc R . .
C17 C 1.1899(3) 1.0429(3) 0.3049(3) 0.0311(10) Uani 1 1 d . . .
H17A H 1.1340 1.0652 0.2958 0.037 Uiso 1 1 calc R . .
H17B H 1.2478 1.0911 0.3264 0.037 Uiso 1 1 calc R . .
C18 C 1.2079(3) 1.0089(3) 0.3770(3) 0.0273(9) Uani 1 1 d . . .
H18A H 1.1612 0.9503 0.3493 0.033 Uiso 1 1 calc R . .
H18B H 1.2748 1.0059 0.4033 0.033 Uiso 1 1 calc R . .
C19 C 0.2591(3) 0.6482(2) 0.2058(2) 0.0238(8) Uani 1 1 d . . .
C20 C 0.2619(3) 0.7339(2) 0.2626(2) 0.0217(8) Uani 1 1 d . . .
C21 C 0.2336(3) 0.7870(3) 0.2213(3) 0.0282(9) Uani 1 1 d . . .
H21 H 0.2354 0.8434 0.2584 0.034 Uiso 1 1 calc R . .
C22 C 0.2023(3) 0.7599(3) 0.1259(3) 0.0299(9) Uani 1 1 d . . .
H22 H 0.1747 0.7943 0.0974 0.036 Uiso 1 1 calc R . .
C23 C 0.2113(3) 0.6843(3) 0.0735(3) 0.0289(9) Uani 1 1 d . . .
C24 C 0.2468(3) 0.6281(2) 0.1135(3) 0.0239(8) Uani 1 1 d . . .
C25 C 0.2696(3) 0.5535(3) 0.0662(3) 0.0273(9) Uani 1 1 d . . .
C26 C 0.2846(3) 0.4952(3) 0.1023(3) 0.0331(10) Uani 1 1 d . . .
H26 H 0.3001 0.4462 0.0716 0.040 Uiso 1 1 calc R . .
C27 C 0.2777(3) 0.5054(3) 0.1826(3) 0.0312(9) Uani 1 1 d . . .
H27 H 0.2803 0.4602 0.2013 0.037 Uiso 1 1 calc R . .
C28 C 0.2674(3) 0.5804(3) 0.2342(3) 0.0271(9) Uani 1 1 d . . .
C29 C 0.3161(3) 0.5583(3) 0.3711(3) 0.0345(10) Uani 1 1 d . . .
H29A H 0.3854 0.5818 0.3892 0.041 Uiso 1 1 calc R . .
H29B H 0.2957 0.4940 0.3370 0.041 Uiso 1 1 calc R . .
C30 C 0.3037(3) 0.5840(3) 0.4564(3) 0.0345(10) Uani 1 1 d . . .
H30A H 0.3625 0.5879 0.5091 0.041 Uiso 1 1 calc R . .
H30B H 0.2937 0.6416 0.4740 0.041 Uiso 1 1 calc R . .
C31 C 0.2026(3) 0.5407(3) 0.5143(3) 0.0307(9) Uani 1 1 d . . .
H31A H 0.1788 0.5915 0.5241 0.037 Uiso 1 1 calc R . .
H31B H 0.2632 0.5554 0.5717 0.037 Uiso 1 1 calc R . .
C32 C 0.1272(3) 0.4628(3) 0.4938(3) 0.0316(10) Uani 1 1 d . . .
H32A H 0.1488 0.4109 0.4790 0.038 Uiso 1 1 calc R . .
H32B H 0.1177 0.4733 0.5490 0.038 Uiso 1 1 calc R . .
C33 C -0.0332(3) 0.3696(3) 0.3872(3) 0.0345(10) Uani 1 1 d . . .
H33A H -0.0495 0.3745 0.4377 0.041 Uiso 1 1 calc R . .
H33B H -0.0069 0.3204 0.3741 0.041 Uiso 1 1 calc R . .
C34 C -0.1227(3) 0.3529(3) 0.3011(3) 0.0322(10) Uani 1 1 d . . .
H34A H -0.1767 0.3059 0.2885 0.039 Uiso 1 1 calc R . .
H34B H -0.1420 0.4061 0.3107 0.039 Uiso 1 1 calc R . .
C35 C -0.1803(5) 0.3282(5) 0.1470(3) 0.079(2) Uani 1 1 d . . .
H35A H -0.1802 0.3887 0.1609 0.095 Uiso 1 1 calc R . .
H35B H -0.2429 0.2947 0.1366 0.095 Uiso 1 1 calc R . .
C36 C -0.1701(5) 0.2880(4) 0.0590(3) 0.0606(16) Uani 1 1 d . . .
H36A H -0.1048 0.2815 0.0749 0.073 Uiso 1 1 calc R . .
H36B H -0.2196 0.2300 0.0153 0.073 Uiso 1 1 calc R . .
N1 N 0.4726(2) 0.9608(2) 0.3200(2) 0.0292(8) Uani 1 1 d . . .
N2 N 0.5380(2) 0.5512(2) 0.1940(2) 0.0251(7) Uani 1 1 d . . .
N3 N 0.9743(2) 0.4438(2) 0.7760(2) 0.0258(7) Uani 1 1 d . . .
N4 N 0.9445(2) 0.0827(2) 0.3350(2) 0.0295(8) Uani 1 1 d . . .
C37 C 0.5334(4) 1.1099(3) 0.3408(4) 0.0468(13) Uani 1 1 d . . .
H37A H 0.5982 1.1230 0.3913 0.070 Uiso 1 1 calc R . .
H37B H 0.5176 1.1640 0.3480 0.070 Uiso 1 1 calc R . .
H37C H 0.5323 1.0822 0.2805 0.070 Uiso 1 1 calc R . .
C38 C 0.4598(4) 1.0493(3) 0.3450(3) 0.0394(11) Uani 1 1 d . . .
H38A H 0.3936 1.0438 0.3011 0.047 Uiso 1 1 calc R . .
H38B H 0.4670 1.0738 0.4087 0.047 Uiso 1 1 calc R . .
C39 C 0.4382(3) 0.9047(3) 0.2292(3) 0.0315(10) Uani 1 1 d . . .
H39 H 0.4042 0.9211 0.1822 0.038 Uiso 1 1 calc R . .
C40 C 0.4514(3) 0.8248(3) 0.2037(3) 0.0286(9) Uani 1 1 d . . .
H40 H 0.4274 0.7867 0.1397 0.034 Uiso 1 1 calc R . .
C41 C 0.5001(3) 0.7994(2) 0.2720(3) 0.0241(8) Uani 1 1 d . . .
C42 C 0.5344(3) 0.8584(3) 0.3656(3) 0.0237(8) Uani 1 1 d . . .
H42 H 0.5670 0.8429 0.4138 0.028 Uiso 1 1 calc R . .
C43 C 0.5208(3) 0.9386(3) 0.3876(3) 0.0259(9) Uani 1 1 d . . .
H43 H 0.5457 0.9787 0.4512 0.031 Uiso 1 1 calc R . .
C44 C 0.5144(3) 0.7132(2) 0.2462(2) 0.0215(8) Uani 1 1 d . . .
C45 C 0.5049(3) 0.6635(2) 0.2917(3) 0.0240(8) Uani 1 1 d . . .
H45 H 0.4903 0.6856 0.3416 0.029 Uiso 1 1 calc R . .
C46 C 0.5164(3) 0.5831(3) 0.2646(3) 0.0280(9) Uani 1 1 d . . .
H46 H 0.5093 0.5494 0.2956 0.034 Uiso 1 1 calc R . .
C47 C 0.5493(3) 0.5979(3) 0.1492(3) 0.0266(9) Uani 1 1 d . . .
H47 H 0.5657 0.5748 0.1006 0.032 Uiso 1 1 calc R . .
C48 C 0.5374(3) 0.6788(3) 0.1735(2) 0.0247(8) Uani 1 1 d . . .
H48 H 0.5447 0.7112 0.1413 0.030 Uiso 1 1 calc R . .
C49 C 0.5519(3) 0.4634(3) 0.1673(3) 0.0339(10) Uani 1 1 d . . .
H49A H 0.5379 0.4377 0.1012 0.041 Uiso 1 1 calc R . .
H49B H 0.5058 0.4245 0.1733 0.041 Uiso 1 1 calc R . .
C50 C 0.6545(3) 0.4702(3) 0.2286(3) 0.0353(10) Uani 1 1 d . . .
H50A H 0.6999 0.5053 0.2192 0.053 Uiso 1 1 calc R . .
H50B H 0.6608 0.4118 0.2122 0.053 Uiso 1 1 calc R . .
H50C H 0.6693 0.4978 0.2941 0.053 Uiso 1 1 calc R . .
C51 C 1.0378(3) 0.3898(3) 0.6616(3) 0.0301(9) Uani 1 1 d . . .
H51A H 1.0999 0.4362 0.7065 0.045 Uiso 1 1 calc R . .
H51B H 1.0246 0.3778 0.5980 0.045 Uiso 1 1 calc R . .
H51C H 1.0409 0.3370 0.6697 0.045 Uiso 1 1 calc R . .
C52 C 0.9572(3) 0.4181(3) 0.6781(3) 0.0301(9) Uani 1 1 d . . .
H52A H 0.9505 0.4680 0.6639 0.036 Uiso 1 1 calc R . .
H52B H 0.8952 0.3698 0.6344 0.036 Uiso 1 1 calc R . .
C53 C 0.9633(3) 0.5177(3) 0.8223(3) 0.0412(11) Uani 1 1 d . . .
H53 H 0.9482 0.5552 0.7940 0.049 Uiso 1 1 calc R . .
C54 C 0.9732(3) 0.5413(3) 0.9098(3) 0.0393(11) Uani 1 1 d . . .
H54 H 0.9651 0.5948 0.9414 0.047 Uiso 1 1 calc R . .
C55 C 0.9950(3) 0.4877(2) 0.9526(3) 0.0251(9) Uani 1 1 d . . .
C56 C 1.0062(3) 0.4109(3) 0.9027(3) 0.0361(11) Uani 1 1 d . . .
H56 H 1.0208 0.3720 0.9292 0.043 Uiso 1 1 calc R . .
C57 C 0.9962(4) 0.3907(3) 0.8156(3) 0.0387(11) Uani 1 1 d . . .
H57 H 1.0050 0.3382 0.7826 0.046 Uiso 1 1 calc R . .
C58 C 0.9220(4) 0.0736(4) 0.1786(4) 0.0544(14) Uani 1 1 d . . .
H58A H 0.9861 0.0666 0.1927 0.082 Uiso 1 1 calc R . .
H58B H 0.9089 0.1067 0.1423 0.082 Uiso 1 1 calc R . .
H58C H 0.8723 0.0162 0.1424 0.082 Uiso 1 1 calc R . .
C59 C 0.9197(4) 0.1216(3) 0.2680(3) 0.0400(11) Uani 1 1 d . . .
H59A H 0.9655 0.1814 0.3004 0.048 Uiso 1 1 calc R . .
H59B H 0.8538 0.1263 0.2522 0.048 Uiso 1 1 calc R . .
C60 C 0.9599(3) 0.1320(3) 0.4220(3) 0.0296(9) Uani 1 1 d . . .
H60 H 0.9556 0.1892 0.4382 0.035 Uiso 1 1 calc R . .
C61 C 0.9813(3) 0.1018(3) 0.4871(3) 0.0302(9) Uani 1 1 d . . .
H61 H 0.9917 0.1380 0.5478 0.036 Uiso 1 1 calc R . .
C62 C 0.9882(3) 0.0178(3) 0.4654(3) 0.0258(9) Uani 1 1 d . . .
C63 C 0.9714(3) -0.0319(3) 0.3742(3) 0.0285(9) Uani 1 1 d . . .
H63 H 0.9751 -0.0894 0.3561 0.034 Uiso 1 1 calc R . .
C64 C 0.9496(3) 0.0014(3) 0.3113(3) 0.0304(9) Uani 1 1 d . . .
H64 H 0.9378 -0.0335 0.2497 0.036 Uiso 1 1 calc R . .
O23 O 0.6273(9) 1.0746(7) 1.0321(8) 0.068(3) Uani 0.33 1 d PDU A 1
C65 C 0.6020(8) 0.9196(6) 0.9185(8) 0.024(2) Uani 0.33 1 d PDU A 1
C66 C 0.6396(7) 1.0202(7) 0.9696(6) 0.050(4) Uani 0.33 1 d PDU A 1
C67 C 0.7007(10) 1.0490(8) 0.9301(9) 0.018(3) Uani 0.33 1 d PDU A 1
O23' O 0.7025(11) 1.0703(9) 0.9435(10) 0.061(4) Uani 0.33 1 d PDU B 2
C65' C 0.6276(17) 0.9500(11) 0.9702(16) 0.098(6) Uani 0.33 1 d PDU B 2
C66' C 0.6534(9) 1.0277(8) 0.9572(7) 0.046(4) Uani 0.33 1 d PDU B 2
C67' C 0.5888(9) 1.0874(8) 0.9627(9) 0.035(3) Uani 0.33 1 d PDU B 2
O24 O 0.7041(2) 0.1655(2) 0.2684(2) 0.0489(9) Uani 1 1 d . . .
O25 O 0.8281(2) 0.24919(19) 0.4580(2) 0.0370(7) Uani 1 1 d . . .
O26 O 0.5841(4) 0.2618(3) 0.2164(3) 0.0894(15) Uani 1 1 d . . .
O27 O 0.4678(6) 0.3653(5) 0.2698(6) 0.087(2) Uani 0.67 1 d P C 1
O27' O 0.3959(11) 0.3690(9) 0.2263(10) 0.071(4) Uani 0.33 1 d P D 2
O28 O 0.4436(11) 0.7326(7) 0.9458(8) 0.045(2) Uani 0.67 1 d P E 3
O28' O 0.428(2) 0.7562(15) 0.9662(15) 0.056(6) Uani 0.33 1 d P F 4
O29 O 0.6570(7) 0.7579(6) 0.7256(7) 0.061(3) Uani 0.56 1 d P G 5
O29' O 0.6686(8) 0.8078(7) 0.7306(7) 0.070(3) Uani 0.50 1 d P H 6
O30 O 0.8363(2) 0.7803(2) 0.7297(2) 0.0423(8) Uani 1 1 d . . .
O31 O 0.5432(2) 0.7203(2) 0.5408(2) 0.0451(8) Uani 1 1 d . . .
O32 O 0.0600(2) 0.80261(17) 0.33578(19) 0.0301(6) Uani 1 1 d . . .
O33 O 0.0150(3) 0.8280(2) 0.1791(2) 0.0542(9) Uani 1 1 d . . .
O34 O 0.9010(4) 0.6401(3) 0.7306(3) 0.0381(11) Uani 0.75 1 d P I 1
O34' O 0.8513(19) 0.6298(16) 0.7390(17) 0.103(8) Uani 0.25 1 d PU J 2
O35 O 0.5826(6) 0.5254(5) 0.4294(5) 0.0453(19) Uani 0.50 1 d P K 3
O35' O 0.5884(8) 0.5641(6) 0.4771(8) 0.064(3) Uani 0.50 1 d P L 4
O36 O 0.5969(11) 0.8061(9) 0.8433(10) 0.033(3) Uani 0.20 1 d P M 5
O36' O 0.6099(13) 0.8897(13) 0.8474(17) 0.069(6) Uani 0.20 1 d P N 6
O37 O 0.7078(13) 0.9933(12) 1.0075(10) 0.048(4) Uani 0.20 1 d PU O 7
O38 O 0.4435(6) 0.4242(5) 0.4150(5) 0.0398(19) Uani 0.40 1 d P . .
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
O2 S1 O3 113.75(16) . .
O2 S1 O1 112.07(16) . .
O3 S1 O1 111.40(16) . .
O2 S1 C3 108.74(16) . .
O3 S1 C3 106.03(16) . .
O1 S1 C3 104.19(16) . .
O5 S2 O4 114.04(18) . .
O5 S2 O6 111.61(18) . .
O4 S2 O6 111.98(18) . .
O5 S2 C8 109.23(18) . .
O4 S2 C8 105.17(16) . .
O6 S2 C8 104.09(17) . .
O13 S3 O12 112.06(17) . .
O13 S3 O14 113.62(17) . .
O12 S3 O14 111.51(16) . .
O13 S3 C20 106.47(16) . .
O12 S3 C20 104.69(17) . .
O14 S3 C20 107.88(17) . .
O17 S4 O16 112.16(19) . .
O17 S4 O15 114.7(2) . .
O16 S4 O15 111.32(18) . .
O17 S4 C25 108.15(18) . .
O16 S4 C25 103.66(19) . .
O15 S4 C25 105.94(17) . .
C10 O7 C11 115.9(3) . .
C12 O8 C13 111.9(4) . .
C15 O9 C14 114.0(4) . .
C17 O10 C16 110.1(3) . .
C5 O11 C18 118.7(3) 2_776 .
C28 O18 C29 116.4(3) . .
C30 O19 C31 112.0(3) . .
C33 O20 C32 110.9(3) . .
C35 O21 C34 110.0(3) . .
C23 O22 C36 119.2(4) 2_565 .
C10 C1 C2 119.8(3) . .
C10 C1 H1 120.1 . .
C2 C1 H1 120.1 . .
C3 C2 C1 121.6(4) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 119.4(3) . .
C2 C3 S1 114.1(3) . .
C4 C3 S1 126.1(3) . .
C9 C4 C3 118.6(3) . .
C9 C4 C5 117.6(3) . .
C3 C4 C5 123.8(3) . .
O11 C5 C6 123.5(3) 2_776 .
O11 C5 C4 115.0(3) 2_776 .
C6 C5 C4 121.5(3) . .
C5 C6 C7 119.3(3) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C8 C7 C6 121.8(4) . .
C8 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C7 C8 C9 119.8(3) . .
C7 C8 S2 115.0(3) . .
C9 C8 S2 124.6(3) . .
C4 C9 C10 117.4(3) . .
C4 C9 C8 118.2(3) . .
C10 C9 C8 124.4(3) . .
C1 C10 O7 123.2(3) . .
C1 C10 C9 121.3(3) . .
O7 C10 C9 115.5(3) . .
O7 C11 C12 108.1(4) . .
O7 C11 H11A 110.1 . .
C12 C11 H11A 110.1 . .
O7 C11 H11B 110.1 . .
C12 C11 H11B 110.1 . .
H11A C11 H11B 108.4 . .
O8 C12 C11 110.0(4) . .
O8 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
O8 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
O8 C13 C14 109.9(4) . .
O8 C13 H13A 109.7 . .
C14 C13 H13A 109.7 . .
O8 C13 H13B 109.7 . .
C14 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
O9 C14 C13 109.8(4) . .
O9 C14 H14A 109.7 . .
C13 C14 H14A 109.7 . .
O9 C14 H14B 109.7 . .
C13 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
O9 C15 C16 112.4(4) . .
O9 C15 H15A 109.1 . .
C16 C15 H15A 109.1 . .
O9 C15 H15B 109.1 . .
C16 C15 H15B 109.1 . .
H15A C15 H15B 107.9 . .
O10 C16 C15 110.4(4) . .
O10 C16 H16A 109.6 . .
C15 C16 H16A 109.6 . .
O10 C16 H16B 109.6 . .
C15 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
O10 C17 C18 108.6(3) . .
O10 C17 H17A 110.0 . .
C18 C17 H17A 110.0 . .
O10 C17 H17B 110.0 . .
C18 C17 H17B 110.0 . .
H17A C17 H17B 108.3 . .
O11 C18 C17 104.1(3) . .
O11 C18 H18A 110.9 . .
C17 C18 H18A 110.9 . .
O11 C18 H18B 110.9 . .
C17 C18 H18B 110.9 . .
H18A C18 H18B 109.0 . .
C28 C19 C24 116.7(3) . .
C28 C19 C20 124.7(3) . .
C24 C19 C20 118.6(3) . .
C21 C20 C19 118.9(3) . .
C21 C20 S3 114.5(3) . .
C19 C20 S3 126.1(3) . .
C20 C21 C22 121.6(4) . .
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
C23 C22 C21 120.4(4) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
O22 C23 C22 124.0(4) 2_565 .
O22 C23 C24 115.1(3) 2_565 .
C22 C23 C24 120.8(3) . .
C23 C24 C25 123.6(3) . .
C23 C24 C19 117.4(3) . .
C25 C24 C19 119.0(4) . .
C26 C25 C24 118.6(4) . .
C26 C25 S4 114.5(3) . .
C24 C25 S4 126.3(3) . .
C25 C26 C27 122.1(4) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C28 C27 C26 119.9(4) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
O18 C28 C27 121.9(4) . .
O18 C28 C19 116.4(3) . .
C27 C28 C19 121.5(4) . .
O18 C29 C30 109.3(3) . .
O18 C29 H29A 109.8 . .
C30 C29 H29A 109.8 . .
O18 C29 H29B 109.8 . .
C30 C29 H29B 109.8 . .
H29A C29 H29B 108.3 . .
O19 C30 C29 108.3(3) . .
O19 C30 H30A 110.0 . .
C29 C30 H30A 110.0 . .
O19 C30 H30B 110.0 . .
C29 C30 H30B 110.0 . .
H30A C30 H30B 108.4 . .
O19 C31 C32 108.3(3) . .
O19 C31 H31A 110.0 . .
C32 C31 H31A 110.0 . .
O19 C31 H31B 110.0 . .
C32 C31 H31B 110.0 . .
H31A C31 H31B 108.4 . .
O20 C32 C31 108.7(3) . .
O20 C32 H32A 109.9 . .
C31 C32 H32A 109.9 . .
O20 C32 H32B 109.9 . .
C31 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
O20 C33 C34 109.4(3) . .
O20 C33 H33A 109.8 . .
C34 C33 H33A 109.8 . .
O20 C33 H33B 109.8 . .
C34 C33 H33B 109.8 . .
H33A C33 H33B 108.2 . .
O21 C34 C33 109.9(3) . .
O21 C34 H34A 109.7 . .
C33 C34 H34A 109.7 . .
O21 C34 H34B 109.7 . .
C33 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
O21 C35 C36 110.6(4) . .
O21 C35 H35A 109.5 . .
C36 C35 H35A 109.5 . .
O21 C35 H35B 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 108.1 . .
O22 C36 C35 106.1(4) . .
O22 C36 H36A 110.5 . .
C35 C36 H36A 110.5 . .
O22 C36 H36B 110.5 . .
C35 C36 H36B 110.5 . .
H36A C36 H36B 108.7 . .
C43 N1 C39 120.2(4) . .
C43 N1 C38 120.2(3) . .
C39 N1 C38 119.6(3) . .
C47 N2 C46 121.1(3) . .
C47 N2 C49 119.9(3) . .
C46 N2 C49 119.0(3) . .
C53 N3 C57 119.6(4) . .
C53 N3 C52 119.8(3) . .
C57 N3 C52 120.5(3) . .
C64 N4 C60 119.6(4) . .
C64 N4 C59 123.0(3) . .
C60 N4 C59 117.4(3) . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C37 C38 N1 111.0(4) . .
C37 C38 H38A 109.4 . .
N1 C38 H38A 109.4 . .
C37 C38 H38B 109.4 . .
N1 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
N1 C39 C40 121.4(4) . .
N1 C39 H39 119.3 . .
C40 C39 H39 119.3 . .
C39 C40 C41 119.9(4) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C42 117.7(4) . .
C40 C41 C44 120.9(3) . .
C42 C41 C44 121.4(3) . .
C43 C42 C41 120.2(4) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
N1 C43 C42 120.7(4) . .
N1 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C45 C44 C48 118.1(4) . .
C45 C44 C41 121.7(3) . .
C48 C44 C41 120.1(3) . .
C46 C45 C44 120.2(4) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
N2 C46 C45 120.5(4) . .
N2 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
N2 C47 C48 120.4(4) . .
N2 C47 H47 119.8 . .
C48 C47 H47 119.8 . .
C47 C48 C44 119.7(4) . .
C47 C48 H48 120.2 . .
C44 C48 H48 120.2 . .
N2 C49 C50 111.0(3) . .
N2 C49 H49A 109.4 . .
C50 C49 H49A 109.4 . .
N2 C49 H49B 109.4 . .
C50 C49 H49B 109.4 . .
H49A C49 H49B 108.0 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N3 C52 C51 113.4(3) . .
N3 C52 H52A 108.9 . .
C51 C52 H52A 108.9 . .
N3 C52 H52B 108.9 . .
C51 C52 H52B 108.9 . .
H52A C52 H52B 107.7 . .
N3 C53 C54 121.7(4) . .
N3 C53 H53 119.2 . .
C54 C53 H53 119.2 . .
C53 C54 C55 120.4(4) . .
C53 C54 H54 119.8 . .
C55 C54 H54 119.8 . .
C54 C55 C56 116.8(4) . .
C54 C55 C55 120.9(4) . 2_767
C56 C55 C55 122.3(5) . 2_767
C57 C56 C55 120.4(4) . .
C57 C56 H56 119.8 . .
C55 C56 H56 119.8 . .
N3 C57 C56 121.1(4) . .
N3 C57 H57 119.5 . .
C56 C57 H57 119.5 . .
C59 C58 H58A 109.5 . .
C59 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C59 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N4 C59 C58 116.5(4) . .
N4 C59 H59A 108.2 . .
C58 C59 H59A 108.2 . .
N4 C59 H59B 108.2 . .
C58 C59 H59B 108.2 . .
H59A C59 H59B 107.3 . .
N4 C60 C61 121.7(4) . .
N4 C60 H60 119.2 . .
C61 C60 H60 119.1 . .
C60 C61 C62 120.5(4) . .
C60 C61 H61 119.8 . .
C62 C61 H61 119.8 . .
C61 C62 C63 116.4(4) . .
C61 C62 C62 122.3(4) . 2_756
C63 C62 C62 121.3(4) . 2_756
C64 C63 C62 120.8(4) . .
C64 C63 H63 119.6 . .
C62 C63 H63 119.6 . .
N4 C64 C63 121.1(4) . .
N4 C64 H64 119.5 . .
C63 C64 H64 119.5 . .
O23 C66 C67 121.6(11) . .
O23 C66 C65 132.0(11) . .
C67 C66 C65 106.4(7) . .
O23' C66' C65' 149.8(15) . .
O23' C66' C67' 93.8(12) . .
C65' C66' C67' 116.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2 1.458(3) .
S1 O3 1.464(3) .
S1 O1 1.464(3) .
S1 C3 1.807(4) .
S2 O5 1.449(3) .
S2 O4 1.463(3) .
S2 O6 1.466(3) .
S2 C8 1.807(4) .
S3 O13 1.453(3) .
S3 O12 1.457(3) .
S3 O14 1.463(3) .
S3 C20 1.796(4) .
S4 O17 1.450(3) .
S4 O16 1.464(3) .
S4 O15 1.466(3) .
S4 C25 1.805(4) .
O7 C10 1.370(4) .
O7 C11 1.446(5) .
O8 C12 1.410(6) .
O8 C13 1.437(5) .
O9 C15 1.386(6) .
O9 C14 1.415(6) .
O10 C17 1.424(5) .
O10 C16 1.457(5) .
O11 C5 1.352(4) 2_776
O11 C18 1.435(4) .
O18 C28 1.365(5) .
O18 C29 1.451(5) .
O19 C30 1.427(5) .
O19 C31 1.434(4) .
O20 C33 1.427(5) .
O20 C32 1.432(5) .
O21 C35 1.392(6) .
O21 C34 1.439(4) .
O22 C23 1.353(4) 2_565
O22 C36 1.412(6) .
C1 C10 1.368(5) .
C1 C2 1.402(5) .
C1 H1 0.9500 .
C2 C3 1.378(5) .
C2 H2 0.9500 .
C3 C4 1.437(5) .
C4 C9 1.435(5) .
C4 C5 1.440(5) .
C5 O11 1.352(4) 2_776
C5 C6 1.374(5) .
C6 C7 1.402(5) .
C6 H6 0.9500 .
C7 C8 1.374(5) .
C7 H7 0.9500 .
C8 C9 1.439(5) .
C9 C10 1.435(5) .
C11 C12 1.510(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.480(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.474(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.518(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C28 1.433(6) .
C19 C24 1.443(5) .
C19 C20 1.446(5) .
C20 C21 1.376(5) .
C21 C22 1.402(5) .
C21 H21 0.9500 .
C22 C23 1.368(6) .
C22 H22 0.9500 .
C23 O22 1.353(4) 2_565
C23 C24 1.440(6) .
C24 C25 1.443(5) .
C25 C26 1.370(6) .
C26 C27 1.398(6) .
C26 H26 0.9500 .
C27 C28 1.366(6) .
C27 H27 0.9500 .
C29 C30 1.492(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.505(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.499(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.526(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
N1 C43 1.348(5) .
N1 C39 1.353(5) .
N1 C38 1.504(5) .
N2 C47 1.350(5) .
N2 C46 1.354(5) .
N2 C49 1.499(5) .
N3 C53 1.326(5) .
N3 C57 1.340(5) .
N3 C52 1.499(5) .
N4 C64 1.344(5) .
N4 C60 1.350(5) .
N4 C59 1.498(5) .
C37 C38 1.502(6) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.368(6) .
C39 H39 0.9500 .
C40 C41 1.395(5) .
C40 H40 0.9500 .
C41 C42 1.403(5) .
C41 C44 1.476(5) .
C42 C43 1.375(5) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.395(5) .
C44 C48 1.405(5) .
C45 C46 1.366(5) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.376(6) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.509(6) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.515(6) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.367(6) .
C53 H53 0.9500 .
C54 C55 1.384(6) .
C54 H54 0.9500 .
C55 C56 1.386(6) .
C55 C55 1.488(7) 2_767
C56 C57 1.369(6) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C59 1.500(6) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.358(6) .
C60 H60 0.9500 .
C61 C62 1.401(6) .
C61 H61 0.9500 .
C62 C63 1.404(5) .
C62 C62 1.487(8) 2_756
C63 C64 1.366(6) .
C63 H63 0.9500 .
C64 H64 0.9500 .
O23 C66 1.264(9) .
C65 C66 1.545(9) .
C66 C67 1.514(9) .
O23' C66' 1.151(9) .
C65' C66' 1.477(9) .
C66' C67' 1.552(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C10 C1 C2 C3 -6.0(6) . .
C1 C2 C3 C4 1.0(6) . .
C1 C2 C3 S1 173.9(3) . .
O2 S1 C3 C2 102.4(3) . .
O3 S1 C3 C2 -134.9(3) . .
O1 S1 C3 C2 -17.2(3) . .
O2 S1 C3 C4 -85.2(3) . .
O3 S1 C3 C4 37.5(4) . .
O1 S1 C3 C4 155.1(3) . .
C2 C3 C4 C9 10.5(5) . .
S1 C3 C4 C9 -161.5(3) . .
C2 C3 C4 C5 -168.6(4) . .
S1 C3 C4 C5 19.4(5) . .
C9 C4 C5 O11 -168.4(3) . 2_776
C3 C4 C5 O11 10.7(5) . 2_776
C9 C4 C5 C6 8.4(5) . .
C3 C4 C5 C6 -172.5(4) . .
O11 C5 C6 C7 179.5(3) 2_776 .
C4 C5 C6 C7 2.9(6) . .
C5 C6 C7 C8 -7.3(6) . .
C6 C7 C8 C9 -0.1(6) . .
C6 C7 C8 S2 171.1(3) . .
O5 S2 C8 C7 101.5(3) . .
O4 S2 C8 C7 -135.7(3) . .
O6 S2 C8 C7 -17.8(3) . .
O5 S2 C8 C9 -87.8(4) . .
O4 S2 C8 C9 35.0(4) . .
O6 S2 C8 C9 152.9(3) . .
C3 C4 C9 C10 -16.6(5) . .
C5 C4 C9 C10 162.5(3) . .
C3 C4 C9 C8 165.4(3) . .
C5 C4 C9 C8 -15.4(5) . .
C7 C8 C9 C4 11.6(5) . .
S2 C8 C9 C4 -158.7(3) . .
C7 C8 C9 C10 -166.2(4) . .
S2 C8 C9 C10 23.5(5) . .
C2 C1 C10 O7 176.4(3) . .
C2 C1 C10 C9 -0.7(6) . .
C11 O7 C10 C1 32.7(5) . .
C11 O7 C10 C9 -150.1(4) . .
C4 C9 C10 C1 12.0(5) . .
C8 C9 C10 C1 -170.2(4) . .
C4 C9 C10 O7 -165.4(3) . .
C8 C9 C10 O7 12.5(5) . .
C10 O7 C11 C12 167.5(4) . .
C13 O8 C12 C11 -179.6(4) . .
O7 C11 C12 O8 82.4(5) . .
C12 O8 C13 C14 -173.6(4) . .
C15 O9 C14 C13 -176.2(4) . .
O8 C13 C14 O9 -69.5(5) . .
C14 O9 C15 C16 -171.2(4) . .
C17 O10 C16 C15 -147.2(4) . .
O9 C15 C16 O10 62.1(6) . .
C16 O10 C17 C18 -177.8(4) . .
C5 O11 C18 C17 -166.0(3) 2_776 .
O10 C17 C18 O11 -160.9(3) . .
C28 C19 C20 C21 -166.9(4) . .
C24 C19 C20 C21 12.8(6) . .
C28 C19 C20 S3 20.9(6) . .
C24 C19 C20 S3 -159.3(3) . .
O13 S3 C20 C21 -138.7(3) . .
O12 S3 C20 C21 -19.9(3) . .
O14 S3 C20 C21 99.0(3) . .
O13 S3 C20 C19 33.7(4) . .
O12 S3 C20 C19 152.5(3) . .
O14 S3 C20 C19 -88.6(4) . .
C19 C20 C21 C22 0.1(6) . .
S3 C20 C21 C22 173.1(3) . .
C20 C21 C22 C23 -8.8(7) . .
C21 C22 C23 O22 -179.3(4) . 2_565
C21 C22 C23 C24 4.2(6) . .
O22 C23 C24 C25 11.4(6) 2_565 .
C22 C23 C24 C25 -171.9(4) . .
O22 C23 C24 C19 -168.2(3) 2_565 .
C22 C23 C24 C19 8.6(6) . .
C28 C19 C24 C23 162.9(4) . .
C20 C19 C24 C23 -16.9(5) . .
C28 C19 C24 C25 -16.7(5) . .
C20 C19 C24 C25 163.5(3) . .
C23 C24 C25 C26 -167.5(4) . .
C19 C24 C25 C26 12.1(5) . .
C23 C24 C25 S4 21.1(6) . .
C19 C24 C25 S4 -159.4(3) . .
O17 S4 C25 C26 100.5(3) . .
O16 S4 C25 C26 -18.7(3) . .
O15 S4 C25 C26 -136.0(3) . .
O17 S4 C25 C24 -87.8(4) . .
O16 S4 C25 C24 153.0(3) . .
O15 S4 C25 C24 35.7(4) . .
C24 C25 C26 C27 0.5(6) . .
S4 C25 C26 C27 172.9(3) . .
C25 C26 C27 C28 -8.1(6) . .
C29 O18 C28 C27 38.8(5) . .
C29 O18 C28 C19 -145.7(4) . .
C26 C27 C28 O18 178.0(4) . .
C26 C27 C28 C19 2.8(6) . .
C24 C19 C28 O18 -166.1(3) . .
C20 C19 C28 O18 13.7(6) . .
C24 C19 C28 C27 9.4(6) . .
C20 C19 C28 C27 -170.8(4) . .
C28 O18 C29 C30 174.6(3) . .
C31 O19 C30 C29 -178.6(3) . .
O18 C29 C30 O19 87.2(4) . .
C30 O19 C31 C32 -169.8(3) . .
C33 O20 C32 C31 173.7(3) . .
O19 C31 C32 O20 -65.2(4) . .
C32 O20 C33 C34 -175.5(3) . .
C35 O21 C34 C33 -169.0(5) . .
O20 C33 C34 O21 71.3(4) . .
C34 O21 C35 C36 -170.9(5) . .
C23 O22 C36 C35 -157.8(4) 2_565 .
O21 C35 C36 O22 -132.3(5) . .
C43 N1 C38 C37 99.0(5) . .
C39 N1 C38 C37 -78.7(5) . .
C43 N1 C39 C40 -0.1(6) . .
C38 N1 C39 C40 177.6(4) . .
N1 C39 C40 C41 0.8(6) . .
C39 C40 C41 C42 -0.2(6) . .
C39 C40 C41 C44 179.4(4) . .
C40 C41 C42 C43 -1.0(6) . .
C44 C41 C42 C43 179.4(4) . .
C39 N1 C43 C42 -1.1(6) . .
C38 N1 C43 C42 -178.8(4) . .
C41 C42 C43 N1 1.6(6) . .
C40 C41 C44 C45 -139.7(4) . .
C42 C41 C44 C45 39.9(6) . .
C40 C41 C44 C48 39.7(5) . .
C42 C41 C44 C48 -140.7(4) . .
C48 C44 C45 C46 -0.9(5) . .
C41 C44 C45 C46 178.5(4) . .
C47 N2 C46 C45 0.6(6) . .
C49 N2 C46 C45 178.9(4) . .
C44 C45 C46 N2 0.5(6) . .
C46 N2 C47 C48 -1.2(6) . .
C49 N2 C47 C48 -179.5(4) . .
N2 C47 C48 C44 0.8(6) . .
C45 C44 C48 C47 0.3(5) . .
C41 C44 C48 C47 -179.2(4) . .
C47 N2 C49 C50 94.1(4) . .
C46 N2 C49 C50 -84.3(4) . .
C53 N3 C52 C51 131.7(4) . .
C57 N3 C52 C51 -51.4(5) . .
C57 N3 C53 C54 -0.4(7) . .
C52 N3 C53 C54 176.5(4) . .
N3 C53 C54 C55 -0.2(7) . .
C53 C54 C55 C56 0.2(7) . .
C53 C54 C55 C55 -179.4(5) . 2_767
C54 C55 C56 C57 0.3(7) . .
C55 C55 C56 C57 179.9(5) 2_767 .
C53 N3 C57 C56 0.9(7) . .
C52 N3 C57 C56 -176.0(4) . .
C55 C56 C57 N3 -0.9(7) . .
C64 N4 C59 C58 -13.1(6) . .
C60 N4 C59 C58 168.5(4) . .
C64 N4 C60 C61 0.6(6) . .
C59 N4 C60 C61 179.0(4) . .
N4 C60 C61 C62 0.1(6) . .
C60 C61 C62 C63 -0.3(6) . .
C60 C61 C62 C62 179.8(4) . 2_756
C61 C62 C63 C64 0.0(6) . .
C62 C62 C63 C64 179.9(4) 2_756 .
C60 N4 C64 C63 -0.9(6) . .
C59 N4 C64 C63 -179.3(4) . .
C62 C63 C64 N4 0.6(6) . .
