#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/12/7101220.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_7101220
loop_
_publ_author_name
'Yu Liu'
'Dong-Sheng Guo'
'Chun-Ju Li'
'Heng-Yi Zhang'
_publ_section_title
;
Unique conformation and packing structure of
p-sulfonatocalix[5]arene induced by 1,2-bis(pyridinium)ethane compounds
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b603569h
_journal_year                    2006
_chemical_formula_sum            'C59 H65 N4 O25.5 S5'
_chemical_formula_weight         1398.45
_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                94.990(2)
_cell_angle_beta                 91.308(2)
_cell_angle_gamma                105.576(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9113(14)
_cell_length_b                   16.1145(19)
_cell_length_c                   19.514(2)
_cell_measurement_reflns_used    4497
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.48
_cell_volume                     3590.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18253
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.793299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         12521
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.1872
_refine_ls_R_factor_gt           0.1180
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3117
_refine_ls_wR_factor_ref         0.3824
_reflns_number_gt                6575
_reflns_number_total             12521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603569h.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C59 H65 N4 O25.50 S5'
_cod_database_code               7101220
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
S1 S -0.0262(2) 0.26108(14) 0.45878(13) 0.0873(7) Uani 1 1 d .
S2 S 0.5164(2) 0.38877(16) 0.31431(12) 0.0813(7) Uani 1 1 d .
S3 S 0.96603(18) 0.91691(15) 0.25521(12) 0.0742(6) Uani 1 1 d .
S4 S 0.50796(14) 0.71084(12) 0.02086(8) 0.0569(5) Uani 1 1 d .
S5 S -0.08108(16) 0.37921(12) 0.09571(9) 0.0615(5) Uani 1 1 d .
O1 O 0.1754(4) 0.6228(3) 0.4053(2) 0.0646(13) Uani 1 1 d .
H1 H 0.1403 0.6366 0.3734 0.097 Uiso 1 1 calc R
O2 O -0.1446(8) 0.2363(5) 0.4386(6) 0.187(5) Uani 1 1 d .
O3 O 0.0411(12) 0.2149(5) 0.4178(7) 0.221(6) Uani 1 1 d .
O4 O -0.0055(6) 0.2560(4) 0.5306(4) 0.119(3) Uani 1 1 d .
O5 O 0.5053(6) 0.6994(4) 0.4904(3) 0.0949(18) Uani 1 1 d .
H5 H 0.4588 0.6879 0.5208 0.142 Uiso 1 1 calc R
O6 O 0.4429(17) 0.3240(6) 0.3331(9) 0.338(12) Uani 1 1 d .
O7 O 0.6337(8) 0.3865(7) 0.3139(6) 0.192(5) Uani 1 1 d .
O8 O 0.4975(13) 0.4042(6) 0.2469(5) 0.202(5) Uani 1 1 d .
O9 O 0.5014(4) 0.7623(4) 0.3567(3) 0.0813(16) Uani 1 1 d .
H9 H 0.5007 0.7782 0.3978 0.122 Uiso 1 1 calc R
O10 O 1.0427(7) 0.8737(7) 0.2784(7) 0.208(6) Uani 1 1 d .
O11 O 0.9929(8) 1.0005(6) 0.2798(8) 0.227(6) Uani 1 1 d .
O12 O 0.9587(9) 0.9042(10) 0.1860(5) 0.233(7) Uani 1 1 d .
O13 O 0.2641(4) 0.8146(3) 0.2593(2) 0.0618(12) Uani 1 1 d .
H13 H 0.2783 0.8675 0.2650 0.093 Uiso 1 1 calc R
O14 O 0.4948(9) 0.6209(5) 0.0230(4) 0.153(4) Uani 1 1 d .
O15 O 0.6242(5) 0.7579(6) 0.0291(4) 0.140(3) Uani 1 1 d .
O16 O 0.4539(7) 0.7295(7) -0.0379(3) 0.160(4) Uani 1 1 d .
O17 O 0.0771(5) 0.6896(3) 0.2951(2) 0.0647(13) Uani 1 1 d .
H17 H 0.1325 0.7252 0.2811 0.097 Uiso 1 1 calc R
O18 O 0.0153(7) 0.3397(5) 0.0916(4) 0.140(3) Uani 1 1 d .
O19 O -0.1069(7) 0.4064(4) 0.0328(3) 0.115(2) Uani 1 1 d .
O20 O -0.1797(7) 0.3239(5) 0.1229(4) 0.145(3) Uani 1 1 d .
C1 C 0.1234(5) 0.5399(4) 0.4165(3) 0.0476(15) Uani 1 1 d .
C2 C 0.0122(6) 0.4947(4) 0.3885(3) 0.0505(15) Uani 1 1 d .
C3 C -0.0335(6) 0.4102(5) 0.4016(3) 0.0574(17) Uani 1 1 d .
H3 H -0.1070 0.3793 0.3831 0.069 Uiso 1 1 calc R
C4 C 0.0303(6) 0.3704(4) 0.4429(3) 0.0604(17) Uani 1 1 d .
C5 C 0.1392(6) 0.4159(4) 0.4707(3) 0.0577(17) Uani 1 1 d .
H5A H 0.1812 0.3887 0.4976 0.069 Uiso 1 1 calc R
C6 C 0.1864(6) 0.5005(4) 0.4594(3) 0.0510(15) Uani 1 1 d .
C7 C 0.3039(6) 0.5512(4) 0.4916(3) 0.0555(16) Uani 1 1 d .
H7A H 0.3163 0.5273 0.5342 0.067 Uiso 1 1 calc R
H7B H 0.3017 0.6104 0.5035 0.067 Uiso 1 1 calc R
C8 C 0.4074(6) 0.5524(4) 0.4476(3) 0.0538(16) Uani 1 1 d .
C9 C 0.4133(6) 0.4794(5) 0.4067(3) 0.0559(16) Uani 1 1 d .
H9A H 0.3532 0.4288 0.4067 0.067 Uiso 1 1 calc R
C10 C 0.5074(6) 0.4802(5) 0.3655(3) 0.0626(19) Uani 1 1 d .
C11 C 0.5992(6) 0.5556(5) 0.3667(4) 0.0625(18) Uani 1 1 d .
H11 H 0.6621 0.5566 0.3390 0.075 Uiso 1 1 calc R
C12 C 0.5972(6) 0.6281(5) 0.4084(4) 0.0611(18) Uani 1 1 d .
C13 C 0.5021(6) 0.6255(4) 0.4493(3) 0.0573(17) Uani 1 1 d .
C14 C 0.6988(6) 0.7094(5) 0.4129(4) 0.070(2) Uani 1 1 d .
H14A H 0.6964 0.7426 0.4565 0.084 Uiso 1 1 calc R
H14B H 0.7705 0.6918 0.4140 0.084 Uiso 1 1 calc R
C15 C 0.7055(6) 0.7690(4) 0.3566(3) 0.0556(16) Uani 1 1 d .
C16 C 0.8133(6) 0.8064(4) 0.3310(3) 0.0559(16) Uani 1 1 d .
H16 H 0.8781 0.7896 0.3454 0.067 Uiso 1 1 calc R
C17 C 0.8262(6) 0.8665(5) 0.2856(3) 0.0588(17) Uani 1 1 d .
C18 C 0.7310(6) 0.8934(5) 0.2622(3) 0.0590(17) Uani 1 1 d .
H18 H 0.7412 0.9353 0.2312 0.071 Uiso 1 1 calc R
C19 C 0.6210(5) 0.8570(4) 0.2856(3) 0.0504(15) Uani 1 1 d .
C20 C 0.6102(5) 0.7962(4) 0.3334(3) 0.0541(16) Uani 1 1 d .
C21 C 0.5177(6) 0.8855(4) 0.2617(3) 0.0570(17) Uani 1 1 d .
H21A H 0.5449 0.9423 0.2452 0.068 Uiso 1 1 calc R
H21B H 0.4695 0.8906 0.3004 0.068 Uiso 1 1 calc R
C22 C 0.4440(5) 0.8229(4) 0.2044(3) 0.0470(14) Uani 1 1 d .
C23 C 0.4985(5) 0.7966(4) 0.1460(3) 0.0478(14) Uani 1 1 d .
H23 H 0.5793 0.8158 0.1443 0.057 Uiso 1 1 calc R
C24 C 0.4357(5) 0.7439(4) 0.0922(3) 0.0486(15) Uani 1 1 d .
C25 C 0.3136(5) 0.7144(4) 0.0928(3) 0.0450(14) Uani 1 1 d .
H25 H 0.2714 0.6794 0.0554 0.054 Uiso 1 1 calc R
C26 C 0.2560(5) 0.7376(4) 0.1493(3) 0.0441(14) Uani 1 1 d .
C27 C 0.3231(5) 0.7916(4) 0.2050(3) 0.0456(14) Uani 1 1 d .
C28 C 0.1243(5) 0.7112(4) 0.1492(3) 0.0469(14) Uani 1 1 d .
H28A H 0.1003 0.7569 0.1755 0.056 Uiso 1 1 calc R
H28B H 0.0946 0.7082 0.1021 0.056 Uiso 1 1 calc R
C29 C 0.0657(5) 0.6268(4) 0.1774(3) 0.0455(14) Uani 1 1 d .
C30 C 0.0263(5) 0.5505(4) 0.1319(3) 0.0454(14) Uani 1 1 d .
H30 H 0.0422 0.5521 0.0856 0.055 Uiso 1 1 calc R
C31 C -0.0352(5) 0.4740(4) 0.1552(3) 0.0492(15) Uani 1 1 d .
C32 C -0.0597(5) 0.4705(4) 0.2242(3) 0.0529(16) Uani 1 1 d .
H32 H -0.1000 0.4182 0.2396 0.063 Uiso 1 1 calc R
C33 C -0.0248(5) 0.5439(5) 0.2703(3) 0.0517(16) Uani 1 1 d .
C34 C 0.0412(5) 0.6205(4) 0.2472(3) 0.0483(15) Uani 1 1 d .
C35 C -0.0596(6) 0.5387(5) 0.3452(3) 0.0529(16) Uani 1 1 d .
H35A H -0.0511 0.5969 0.3665 0.063 Uiso 1 1 calc R
H35B H -0.1413 0.5073 0.3457 0.063 Uiso 1 1 calc R
N1 N 0.3217(5) 0.4779(4) 0.1444(3) 0.0606(15) Uani 1 1 d .
N2 N 0.2425(5) 0.4311(4) -0.0453(3) 0.0584(14) Uani 1 1 d .
C36 C 0.4045(7) 0.5532(6) 0.1629(4) 0.071(2) Uani 1 1 d .
H36 H 0.4608 0.5759 0.1322 0.085 Uiso 1 1 calc R
C37 C 0.4050(8) 0.5957(6) 0.2266(4) 0.082(2) Uani 1 1 d .
H37 H 0.4617 0.6474 0.2391 0.098 Uiso 1 1 calc R
C38 C 0.3230(9) 0.5628(7) 0.2722(4) 0.082(3) Uani 1 1 d .
H38 H 0.3230 0.5923 0.3154 0.098 Uiso 1 1 calc R
C39 C 0.2412(8) 0.4862(8) 0.2537(4) 0.086(3) Uani 1 1 d .
H39 H 0.1855 0.4619 0.2842 0.103 Uiso 1 1 calc R
C40 C 0.2431(6) 0.4452(6) 0.1879(4) 0.073(2) Uani 1 1 d .
H40 H 0.1873 0.3933 0.1745 0.087 Uiso 1 1 calc R
C41 C 0.3187(7) 0.4346(6) 0.0730(3) 0.072(2) Uani 1 1 d .
H41A H 0.2882 0.3724 0.0732 0.087 Uiso 1 1 calc R
H41B H 0.3968 0.4467 0.0561 0.087 Uiso 1 1 calc R
C42 C 0.2409(7) 0.4690(5) 0.0269(3) 0.066(2) Uani 1 1 d .
H42A H 0.1618 0.4537 0.0423 0.079 Uiso 1 1 calc R
H42B H 0.2686 0.5316 0.0293 0.079 Uiso 1 1 calc R
C43 C 0.2954(7) 0.4810(6) -0.0912(4) 0.078(2) Uani 1 1 d .
H43 H 0.3324 0.5390 -0.0783 0.093 Uiso 1 1 calc R
C44 C 0.2960(9) 0.4462(9) -0.1607(5) 0.104(3) Uani 1 1 d .
H44 H 0.3342 0.4797 -0.1941 0.125 Uiso 1 1 calc R
C45 C 0.2363(12) 0.3591(11) -0.1763(6) 0.119(4) Uani 1 1 d .
H45 H 0.2348 0.3339 -0.2211 0.143 Uiso 1 1 calc R
C46 C 0.1820(9) 0.3118(7) -0.1290(5) 0.096(3) Uani 1 1 d .
H46 H 0.1412 0.2541 -0.1398 0.115 Uiso 1 1 calc R
C47 C 0.1879(8) 0.3507(7) -0.0635(5) 0.086(2) Uani 1 1 d .
H47 H 0.1504 0.3175 -0.0297 0.103 Uiso 1 1 calc R
N3 N 0.3644(10) 0.9313(8) 0.0352(7) 0.129(3) Uani 1 1 d .
C48 C 0.2844(14) 0.8730(10) -0.0102(8) 0.136(4) Uani 1 1 d .
H48 H 0.3084 0.8480 -0.0500 0.164 Uiso 1 1 calc R
C49 C 0.1673(13) 0.8527(9) 0.0052(9) 0.135(4) Uani 1 1 d .
H49 H 0.1128 0.8121 -0.0240 0.162 Uiso 1 1 calc R
C50 C 0.1308(14) 0.8916(11) 0.0626(9) 0.141(5) Uani 1 1 d .
H50 H 0.0518 0.8813 0.0707 0.169 Uiso 1 1 calc R
C51 C 0.2192(16) 0.9495(10) 0.1105(10) 0.159(7) Uani 1 1 d .
H51 H 0.1998 0.9738 0.1520 0.191 Uiso 1 1 calc R
C52 C 0.3265(14) 0.9652(9) 0.0922(7) 0.136(4) Uani 1 1 d .
H52 H 0.3826 1.0041 0.1216 0.164 Uiso 1 1 calc R
C53 C 0.4893(12) 0.9550(9) 0.0159(8) 0.150(5) Uani 1 1 d .
H53A H 0.5031 0.9112 -0.0176 0.180 Uiso 1 1 calc R
H53B H 0.5409 0.9604 0.0562 0.180 Uiso 1 1 calc R
N4 N 1.1514(15) 0.0398(16) 0.5092(14) 0.181(13) Uiso 0.50 1 d PGD
C54 C 1.200(2) 0.0937(15) 0.4596(12) 0.156(10) Uiso 0.50 1 d PG
C55 C 1.320(3) 0.1140(17) 0.4511(13) 0.223(17) Uiso 0.50 1 d PG
C56 C 1.3905(16) 0.080(2) 0.4922(17) 0.33(4) Uiso 0.50 1 d PG
C57 C 1.341(2) 0.0264(17) 0.5418(13) 0.160(12) Uiso 0.50 1 d PG
C58 C 1.222(2) 0.0061(13) 0.5503(11) 0.137(9) Uiso 0.50 1 d PG
C59 C 1.0303(18) 0.045(3) 0.520(2) 0.15(2) Uiso 0.50 1 d PD
N5 N 0.8443(10) -0.0311(10) 0.4672(9) 0.110(6) Uiso 0.50 1 d PGD
C65 C 0.7586(15) -0.0769(10) 0.5073(8) 0.118(7) Uiso 0.50 1 d PG
C64 C 0.6442(13) -0.0725(13) 0.4991(10) 0.141(10) Uiso 0.50 1 d PG
C63 C 0.6154(11) -0.0223(15) 0.4507(11) 0.183(15) Uiso 0.50 1 d PG
C62 C 0.7010(15) 0.0236(11) 0.4106(8) 0.113(7) Uiso 0.50 1 d PG
C61 C 0.8154(13) 0.0192(10) 0.4188(8) 0.098(6) Uiso 0.50 1 d PG
C60 C 0.9678(15) -0.032(2) 0.4675(18) 0.096(11) Uiso 0.50 1 d PD
O21 O 0.1539(8) 0.8735(6) 0.4051(5) 0.160(3) Uani 1 1 d U
O22 O 0.3950(15) 0.2753(11) 0.1485(7) 0.138(5) Uani 0.50 1 d PU
O23 O 0.6923(14) 0.2678(9) 0.2243(8) 0.128(5) Uani 0.50 1 d PU
O24 O 0.3720(13) 0.7595(10) 0.5780(8) 0.251(6) Uani 1 1 d U
O25 O 0.3607(14) 0.8487(11) 0.4233(8) 0.260(6) Uani 1 1 d U
O26 O 0.3117(16) 0.9872(11) 0.2903(10) 0.149(6) Uani 0.50 1 d PU
O27 O 0.902(3) 1.008(2) 0.0972(16) 0.134(10) Uani 0.25 1 d PU
O28 O 0.489(4) 0.112(3) 0.328(2) 0.188(16) Uani 0.25 1 d PU
O29 O 0.233(4) 0.200(3) 0.346(2) 0.340(19) Uani 0.50 1 d PU
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 O4 113.0(6) . .
O2 S1 O3 113.0(8) . .
O4 S1 O3 110.7(7) . .
O2 S1 C4 107.6(4) . .
O4 S1 C4 107.3(4) . .
O3 S1 C4 104.7(4) . .
O6 S2 O8 113.8(12) . .
O6 S2 O7 117.5(11) . .
O8 S2 O7 100.9(8) . .
O6 S2 C10 108.6(5) . .
O8 S2 C10 106.4(5) . .
O7 S2 C10 109.0(5) . .
O11 S3 O12 113.7(9) . .
O11 S3 O10 113.5(9) . .
O12 S3 O10 107.5(9) . .
O11 S3 C17 106.8(4) . .
O12 S3 C17 107.8(5) . .
O10 S3 C17 107.2(4) . .
O15 S4 O16 111.8(6) . .
O15 S4 O14 111.5(6) . .
O16 S4 O14 112.8(6) . .
O15 S4 C24 107.2(3) . .
O16 S4 C24 106.6(3) . .
O14 S4 C24 106.5(3) . .
O19 S5 O20 112.7(5) . .
O19 S5 O18 111.8(5) . .
O20 S5 O18 111.2(6) . .
O19 S5 C31 106.8(3) . .
O20 S5 C31 106.8(4) . .
O18 S5 C31 107.2(3) . .
C1 O1 H1 109.5 . .
C13 O5 H5 109.5 . .
C20 O9 H9 109.5 . .
C27 O13 H13 109.5 . .
C34 O17 H17 109.5 . .
O1 C1 C2 122.8(6) . .
O1 C1 C6 116.5(6) . .
C2 C1 C6 120.7(6) . .
C3 C2 C1 119.1(6) . .
C3 C2 C35 119.9(6) . .
C1 C2 C35 121.0(6) . .
C2 C3 C4 120.1(6) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 120.2(6) . .
C5 C4 S1 119.2(5) . .
C3 C4 S1 120.6(6) . .
C6 C5 C4 121.1(6) . .
C6 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
C5 C6 C1 118.7(6) . .
C5 C6 C7 121.1(6) . .
C1 C6 C7 120.2(6) . .
C6 C7 C8 115.7(5) . .
C6 C7 H7A 108.3 . .
C8 C7 H7A 108.3 . .
C6 C7 H7B 108.3 . .
C8 C7 H7B 108.3 . .
H7A C7 H7B 107.4 . .
C9 C8 C13 117.6(7) . .
C9 C8 C7 120.9(6) . .
C13 C8 C7 121.4(6) . .
C8 C9 C10 121.3(7) . .
C8 C9 H9A 119.3 . .
C10 C9 H9A 119.3 . .
C9 C10 C11 119.5(7) . .
C9 C10 S2 121.8(6) . .
C11 C10 S2 118.7(6) . .
C12 C11 C10 120.4(7) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 119.0(7) . .
C11 C12 C14 121.1(7) . .
C13 C12 C14 119.8(7) . .
O5 C13 C8 121.4(7) . .
O5 C13 C12 116.5(6) . .
C8 C13 C12 122.1(7) . .
C15 C14 C12 117.7(5) . .
C15 C14 H14A 107.9 . .
C12 C14 H14A 107.9 . .
C15 C14 H14B 107.9 . .
C12 C14 H14B 107.9 . .
H14A C14 H14B 107.2 . .
C16 C15 C20 117.2(6) . .
C16 C15 C14 119.1(6) . .
C20 C15 C14 123.3(6) . .
C17 C16 C15 121.6(6) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 121.2(7) . .
C16 C17 S3 121.3(5) . .
C18 C17 S3 117.5(6) . .
C19 C18 C17 119.3(7) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 118.4(6) . .
C18 C19 C21 120.3(6) . .
C20 C19 C21 121.3(6) . .
O9 C20 C19 117.4(6) . .
O9 C20 C15 120.4(6) . .
C19 C20 C15 122.2(6) . .
C19 C21 C22 112.5(5) . .
C19 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
C19 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
C27 C22 C23 117.1(5) . .
C27 C22 C21 123.4(6) . .
C23 C22 C21 119.5(5) . .
C24 C23 C22 121.6(6) . .
C24 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
C23 C24 C25 120.7(6) . .
C23 C24 S4 120.0(5) . .
C25 C24 S4 119.3(5) . .
C26 C25 C24 120.0(6) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 118.3(5) . .
C25 C26 C28 120.9(5) . .
C27 C26 C28 120.6(5) . .
O13 C27 C22 120.6(5) . .
O13 C27 C26 117.1(5) . .
C22 C27 C26 122.3(5) . .
C29 C28 C26 117.7(5) . .
C29 C28 H28A 107.9 . .
C26 C28 H28A 107.9 . .
C29 C28 H28B 107.9 . .
C26 C28 H28B 107.9 . .
H28A C28 H28B 107.2 . .
C34 C29 C30 117.2(6) . .
C34 C29 C28 123.1(6) . .
C30 C29 C28 119.6(5) . .
C31 C30 C29 121.1(5) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C30 C31 C32 120.2(6) . .
C30 C31 S5 119.2(5) . .
C32 C31 S5 120.6(5) . .
C33 C32 C31 120.7(6) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 119.0(6) . .
C32 C33 C35 119.3(6) . .
C34 C33 C35 121.8(6) . .
O17 C34 C33 116.5(5) . .
O17 C34 C29 121.7(6) . .
C33 C34 C29 121.7(6) . .
C2 C35 C33 114.0(5) . .
C2 C35 H35A 108.8 . .
C33 C35 H35A 108.8 . .
C2 C35 H35B 108.8 . .
C33 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
C40 N1 C36 120.2(6) . .
C40 N1 C41 120.6(7) . .
C36 N1 C41 119.1(6) . .
C47 N2 C43 120.3(7) . .
C47 N2 C42 120.4(7) . .
C43 N2 C42 119.2(7) . .
N1 C36 C37 119.8(8) . .
N1 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C38 120.6(9) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C39 C38 C37 119.3(8) . .
C39 C38 H38 120.4 . .
C37 C38 H38 120.4 . .
C38 C39 C40 118.3(8) . .
C38 C39 H39 120.8 . .
C40 C39 H39 120.8 . .
N1 C40 C39 121.8(8) . .
N1 C40 H40 119.1 . .
C39 C40 H40 119.1 . .
N1 C41 C42 108.3(5) . .
N1 C41 H41A 110.0 . .
C42 C41 H41A 110.0 . .
N1 C41 H41B 110.0 . .
C42 C41 H41B 110.0 . .
H41A C41 H41B 108.4 . .
N2 C42 C41 109.4(5) . .
N2 C42 H42A 109.8 . .
C41 C42 H42A 109.8 . .
N2 C42 H42B 109.8 . .
C41 C42 H42B 109.8 . .
H42A C42 H42B 108.2 . .
N2 C43 C44 119.9(9) . .
N2 C43 H43 120.1 . .
C44 C43 H43 120.1 . .
C45 C44 C43 116.5(10) . .
C45 C44 H44 121.7 . .
C43 C44 H44 121.7 . .
C46 C45 C44 121.6(9) . .
C46 C45 H45 119.2 . .
C44 C45 H45 119.2 . .
C45 C46 C47 117.5(11) . .
C45 C46 H46 121.3 . .
C47 C46 H46 121.3 . .
N2 C47 C46 124.1(10) . .
N2 C47 H47 118.0 . .
C46 C47 H47 118.0 . .
C52 N3 C48 119.0(13) . .
C52 N3 C53 123.8(14) . .
C48 N3 C53 117.2(13) . .
N3 C48 C49 118.3(15) . .
N3 C48 H48 120.8 . .
C49 C48 H48 120.8 . .
C50 C49 C48 121.2(16) . .
C50 C49 H49 119.4 . .
C48 C49 H49 119.4 . .
C49 C50 C51 118.2(15) . .
C49 C50 H50 120.9 . .
C51 C50 H50 120.9 . .
C52 C51 C50 116.5(16) . .
C52 C51 H51 121.8 . .
C50 C51 H51 121.8 . .
C51 C52 N3 126.6(16) . .
C51 C52 H52 116.7 . .
N3 C52 H52 116.7 . .
N3 C53 C53 105.9(11) . 2_675
N3 C53 H53A 110.5 . .
C53 C53 H53A 110.5 2_675 .
N3 C53 H53B 110.5 . .
C53 C53 H53B 110.5 2_675 .
H53A C53 H53B 108.7 . .
N5 N4 C65 109(4) 2_756 2_756
N5 N4 C54 147(3) 2_756 .
C65 N4 C54 40(3) 2_756 .
N5 N4 C58 38(3) 2_756 .
C65 N4 C58 80(3) 2_756 .
C54 N4 C58 120.0 . .
N5 N4 C60 80(3) 2_756 2_756
C65 N4 C60 154(5) 2_756 2_756
C54 N4 C60 123(2) . 2_756
C58 N4 C60 116(2) . 2_756
N5 N4 C59 92(3) 2_756 .
C65 N4 C59 144(4) 2_756 .
C54 N4 C59 110(3) . .
C58 N4 C59 129(3) . .
C60 N4 C59 13(2) 2_756 .
N5 N4 C61 18(2) 2_756 2_756
C65 N4 C61 104(2) 2_756 2_756
C54 N4 C61 144.3(15) . 2_756
C58 N4 C61 24.6(16) . 2_756
C60 N4 C61 91(2) 2_756 2_756
C59 N4 C61 104(3) . 2_756
C65 C54 N4 55(2) 2_756 .
C65 C54 C55 66(3) 2_756 .
N4 C54 C55 120.0 . .
C65 C54 N5 48(3) 2_756 2_756
N4 C54 N5 8.6(10) . 2_756
C55 C54 N5 113.1(8) . 2_756
C65 C55 C64 63(3) 2_756 2_756
C65 C55 C56 81.5(19) 2_756 .
C64 C55 C56 18.5(17) 2_756 .
C65 C55 C54 39.0(18) 2_756 .
C64 C55 C54 101.7(15) 2_756 .
C56 C55 C54 120.0 . .
C64 C56 C55 76(8) 2_756 .
C64 C56 C57 45(9) 2_756 .
C55 C56 C57 120.0 . .
C64 C56 C63 66(9) 2_756 2_756
C55 C56 C63 141.6(13) . 2_756
C57 C56 C63 21.6(13) . 2_756
C64 C56 C65 28(7) 2_756 2_756
C55 C56 C65 47.2(19) . 2_756
C57 C56 C65 73.0(19) . 2_756
C63 C56 C65 95(3) 2_756 2_756
C63 C57 C64 107(8) 2_756 2_756
C63 C57 C62 87(8) 2_756 2_756
C64 C57 C62 166(4) 2_756 2_756
C63 C57 C58 149(8) 2_756 .
C64 C57 C58 104.1(14) 2_756 .
C62 C57 C58 61.9(17) 2_756 .
C63 C57 C56 91(8) 2_756 .
C64 C57 C56 16.1(17) 2_756 .
C62 C57 C56 178.0(17) 2_756 .
C58 C57 C56 120.0 . .
C63 C57 C65 154(9) 2_756 2_756
C64 C57 C65 46.5(16) 2_756 2_756
C62 C57 C65 119(2) 2_756 2_756
C58 C57 C65 57.6(13) . 2_756
C56 C57 C65 62.6(13) . 2_756
C63 C57 C61 130(9) 2_756 2_756
C64 C57 C61 122(2) 2_756 2_756
C62 C57 C61 43.3(15) 2_756 2_756
C58 C57 C61 18.8(13) . 2_756
C56 C57 C61 138.5(14) . 2_756
C65 C57 C61 75.9(11) 2_756 2_756
C61 C58 N5 96(3) 2_756 2_756
C61 C58 C62 73(3) 2_756 2_756
N5 C58 C62 166(5) 2_756 2_756
C61 C58 C57 128(3) 2_756 .
N5 C58 C57 133.6(15) 2_756 .
C62 C58 C57 56(3) 2_756 .
C61 C58 N4 111(3) 2_756 .
N5 C58 N4 17.0(16) 2_756 .
C62 C58 N4 176(3) 2_756 .
C57 C58 N4 120.0 . .
C61 C58 C65 152(5) 2_756 2_756
N5 C58 C65 57.1(14) 2_756 2_756
C62 C58 C65 133(3) 2_756 2_756
C57 C58 C65 76.9(10) . 2_756
N4 C58 C65 43.4(9) . 2_756
C61 C58 C63 120(3) 2_756 2_756
N5 C58 C63 142(3) 2_756 2_756
C62 C58 C63 47.3(10) 2_756 2_756
C57 C58 C63 9(2) . 2_756
N4 C58 C63 129(2) . 2_756
C65 C58 C63 86(2) 2_756 2_756
C61 C58 C64 160(4) 2_756 2_756
N5 C58 C64 101(2) 2_756 2_756
C62 C58 C64 89.2(18) 2_756 2_756
C57 C58 C64 33.2(16) . 2_756
N4 C58 C64 86.8(16) . 2_756
C65 C58 C64 43.7(13) 2_756 2_756
C63 C58 C64 42.0(10) 2_756 2_756
C60 C59 N4 83(5) 2_756 .
C60 C59 C60 95(10) 2_756 .
N4 C59 C60 97.6(19) . .
C60 C59 C59 83(10) 2_756 2_756
N4 C59 C59 96(2) . 2_756
C60 C59 C59 12(2) . 2_756
C60 C59 N5 65(4) 2_756 2_756
N4 C59 N5 18.4(13) . 2_756
C60 C59 N5 104.2(18) . 2_756
C59 C59 N5 99(3) 2_756 2_756
N4 N5 C58 125(7) 2_756 2_756
N4 N5 C65 51(3) 2_756 .
C58 N5 C65 84(5) 2_756 .
N4 N5 C61 155(4) 2_756 .
C58 N5 C61 36(5) 2_756 .
C65 N5 C61 120.0 . .
N4 N5 C60 80(3) 2_756 .
C58 N5 C60 150(5) 2_756 .
C65 N5 C60 126.3(18) . .
C61 N5 C60 113.6(18) . .
N4 N5 C59 69(3) 2_756 2_756
C58 N5 C59 161(5) 2_756 2_756
C65 N5 C59 114.5(19) . 2_756
C61 N5 C59 125.4(19) . 2_756
C60 N5 C59 12(2) . 2_756
N4 N5 C54 25(3) 2_756 2_756
C58 N5 C54 111(4) 2_756 2_756
C65 N5 C54 28.7(16) . 2_756
C61 N5 C54 148(2) . 2_756
C60 N5 C54 99(2) . 2_756
C59 N5 C54 87(2) 2_756 2_756
C54 C65 N4 85(2) 2_756 2_756
C54 C65 C55 75(6) 2_756 2_756
N4 C65 C55 157(6) 2_756 2_756
C54 C65 C64 135(4) 2_756 .
N4 C65 C64 136.9(14) 2_756 .
C55 C65 C64 60(4) 2_756 .
C54 C65 N5 104(3) 2_756 .
N4 C65 N5 19.9(15) 2_756 .
C55 C65 N5 175(5) 2_756 .
C64 C65 N5 120.0 . .
C54 C65 C58 140(4) 2_756 2_756
N4 C65 C58 56.3(14) 2_756 2_756
C55 C65 C58 140(5) 2_756 2_756
C64 C65 C58 81.3(11) . 2_756
N5 C65 C58 38.9(13) . 2_756
C54 C65 C56 126(7) 2_756 2_756
N4 C65 C56 145(5) 2_756 2_756
C55 C65 C56 51.3(13) 2_756 2_756
C64 C65 C56 9(4) . 2_756
N5 C65 C56 129(4) . 2_756
C58 C65 C56 90(4) 2_756 2_756
C54 C65 C57 165(10) 2_756 2_756
N4 C65 C57 102(4) 2_756 2_756
C55 C65 C57 96(3) 2_756 2_756
C64 C65 C57 36(3) . 2_756
N5 C65 C57 84(3) . 2_756
C58 C65 C57 45(2) 2_756 2_756
C56 C65 C57 44.4(16) 2_756 2_756
C56 C64 C57 119(10) 2_756 2_756
C56 C64 C55 86(10) 2_756 2_756
C57 C64 C55 154(2) 2_756 2_756
C56 C64 C63 97(10) 2_756 .
C57 C64 C63 22.4(14) 2_756 .
C55 C64 C63 174(4) 2_756 .
C56 C64 C65 143(10) 2_756 .
C57 C64 C65 97.7(16) 2_756 .
C55 C64 C65 57.0(18) 2_756 .
C63 C64 C65 120.0 . .
C56 C64 C58 161(10) 2_756 2_756
C57 C64 C58 43(2) 2_756 2_756
C55 C64 C58 111(2) 2_756 2_756
C63 C64 C58 65.1(18) . 2_756
C65 C64 C58 55.0(19) . 2_756
C57 C63 C64 50(10) 2_756 .
C57 C63 C62 70(10) 2_756 .
C64 C63 C62 120.0 . .
C57 C63 C56 67(10) 2_756 2_756
C64 C63 C56 16.9(16) . 2_756
C62 C63 C56 136.8(13) . 2_756
C57 C63 C58 22(9) 2_756 2_756
C64 C63 C58 73(3) . 2_756
C62 C63 C58 47(3) . 2_756
C56 C63 C58 90(3) 2_756 2_756
C57 C62 C58 62(4) 2_756 2_756
C57 C62 C63 23.4(17) 2_756 .
C58 C62 C63 86(3) 2_756 .
C57 C62 C61 96.6(18) 2_756 .
C58 C62 C61 35(3) 2_756 .
C63 C62 C61 120.0 . .
C58 C61 C62 72(3) 2_756 .
C58 C61 N5 48(4) 2_756 .
C62 C61 N5 120.0 . .
C58 C61 N4 44(3) 2_756 2_756
C62 C61 N4 116.8(8) . 2_756
N5 C61 N4 6.5(12) . 2_756
C58 C61 C57 32.8(14) 2_756 2_756
C62 C61 C57 40(3) . 2_756
N5 C61 C57 80(3) . 2_756
N4 C61 C57 77(3) 2_756 2_756
C59 C60 N5 103(6) 2_756 .
C59 C60 N4 84(5) 2_756 2_756
N5 C60 N4 19.5(12) . 2_756
C59 C60 C59 85(10) 2_756 .
N5 C60 C59 104.2(18) . .
N4 C60 C59 96.5(19) 2_756 .
C59 C60 C60 73(10) 2_756 2_756
N5 C60 C60 106(2) . 2_756
N4 C60 C60 95(2) 2_756 2_756
C59 C60 C60 12(2) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2 1.395(9) .
S1 O4 1.431(7) .
S1 O3 1.443(9) .
S1 C4 1.767(7) .
S2 O6 1.257(11) .
S2 O8 1.385(10) .
S2 O7 1.407(9) .
S2 C10 1.736(8) .
S3 O11 1.340(9) .
S3 O12 1.345(9) .
S3 O10 1.379(8) .
S3 C17 1.785(7) .
S4 O15 1.387(6) .
S4 O16 1.397(7) .
S4 O14 1.419(7) .
S4 C24 1.770(6) .
S5 O19 1.395(5) .
S5 O20 1.416(7) .
S5 O18 1.456(7) .
S5 C31 1.787(6) .
O1 C1 1.353(7) .
O1 H1 0.8200 .
O5 C13 1.368(8) .
O5 H5 0.8200 .
O9 C20 1.370(8) .
O9 H9 0.8200 .
O13 C27 1.365(7) .
O13 H13 0.8200 .
O17 C34 1.357(7) .
O17 H17 0.8200 .
C1 C2 1.401(9) .
C1 C6 1.409(8) .
C2 C3 1.373(9) .
C2 C35 1.532(8) .
C3 C4 1.399(9) .
C3 H3 0.9300 .
C4 C5 1.379(10) .
C5 C6 1.366(9) .
C5 H5A 0.9300 .
C6 C7 1.510(9) .
C7 C8 1.515(9) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.382(9) .
C8 C13 1.393(9) .
C9 C10 1.393(10) .
C9 H9A 0.9300 .
C10 C11 1.398(10) .
C11 C12 1.370(10) .
C11 H11 0.9300 .
C12 C13 1.394(10) .
C12 C14 1.520(10) .
C14 C15 1.510(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.388(9) .
C15 C20 1.402(9) .
C16 C17 1.349(9) .
C16 H16 0.9300 .
C17 C18 1.400(9) .
C18 C19 1.390(9) .
C18 H18 0.9300 .
C19 C20 1.394(9) .
C19 C21 1.503(9) .
C21 C22 1.523(9) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.393(8) .
C22 C23 1.414(8) .
C23 C24 1.360(8) .
C23 H23 0.9300 .
C24 C25 1.404(8) .
C25 C26 1.388(8) .
C25 H25 0.9300 .
C26 C27 1.414(8) .
C26 C28 1.511(8) .
C28 C29 1.508(8) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C34 1.405(8) .
C29 C30 1.415(8) .
C30 C31 1.374(9) .
C30 H30 0.9300 .
C31 C32 1.387(8) .
C32 C33 1.384(9) .
C32 H32 0.9300 .
C33 C34 1.392(9) .
C33 C35 1.533(8) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
N1 C40 1.313(9) .
N1 C36 1.357(10) .
N1 C41 1.498(8) .
N2 C47 1.297(11) .
N2 C43 1.312(10) .
N2 C42 1.490(8) .
C36 C37 1.366(11) .
C36 H36 0.9300 .
C37 C38 1.368(12) .
C37 H37 0.9300 .
C38 C39 1.366(13) .
C38 H38 0.9300 .
C39 C40 1.396(11) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.516(9) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.424(12) .
C43 H43 0.9300 .
C44 C45 1.395(16) .
C44 H44 0.9300 .
C45 C46 1.317(16) .
C45 H45 0.9300 .
C46 C47 1.366(12) .
C46 H46 0.9300 .
C47 H47 0.9300 .
N3 C52 1.337(16) .
N3 C48 1.382(17) .
N3 C53 1.499(15) .
C48 C49 1.391(17) .
C48 H48 0.9300 .
C49 C50 1.373(18) .
C49 H49 0.9300 .
C50 C51 1.46(2) .
C50 H50 0.9300 .
C51 C52 1.299(18) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 C53 1.59(2) 2_675
C53 H53A 0.9700 .
C53 H53B 0.9700 .
N4 N5 0.50(3) 2_756
N4 C65 1.15(4) 2_756
N4 C54 1.3900 .
N4 C58 1.3900 .
N4 C60 1.48(3) 2_756
N4 C59 1.483(10) .
N4 C61 1.86(5) 2_756
C54 C65 0.90(5) 2_756
C54 C55 1.3900 .
C54 N5 1.83(3) 2_756
C55 C65 1.31(5) 2_756
C55 C64 1.35(7) 2_756
C55 C56 1.3900 .
C56 C64 0.44(4) 2_756
C56 C57 1.3900 .
C56 C63 1.51(8) 2_756
C56 C65 1.76(3) 2_756
C57 C63 0.55(3) 2_756
C57 C64 1.12(7) 2_756
C57 C62 1.30(7) 2_756
C57 C58 1.3900 .
C57 C65 1.90(5) 2_756
C57 C61 2.01(5) 2_756
C58 C61 0.83(6) 2_756
C58 N5 1.04(3) 2_756
C58 C62 1.39(4) 2_756
C58 C65 1.65(6) 2_756
C58 C63 1.89(3) 2_756
C58 C64 1.99(5) 2_756
C59 C60 0.33(6) 2_756
C59 C60 1.542(10) .
C59 C59 1.55(7) 2_756
C59 N5 1.59(3) 2_756
N5 N4 0.50(3) 2_756
N5 C58 1.04(6) 2_756
N5 C65 1.3900 .
N5 C61 1.3900 .
N5 C60 1.477(10) .
N5 C59 1.59(3) 2_756
N5 C54 1.83(8) 2_756
C65 C54 0.90(9) 2_756
C65 N4 1.15(3) 2_756
C65 C55 1.31(7) 2_756
C65 C64 1.3900 .
C65 C58 1.65(10) 2_756
C65 C56 1.76(4) 2_756
C65 C57 1.90(8) 2_756
C64 C56 0.44(6) 2_756
C64 C57 1.12(12) 2_756
C64 C55 1.35(11) 2_756
C64 C63 1.3900 .
C64 C58 1.99(8) 2_756
C63 C57 0.55(4) 2_756
C63 C62 1.3900 .
C63 C56 1.51(13) 2_756
C63 C58 1.89(3) 2_756
C62 C57 1.30(11) 2_756
C62 C58 1.39(6) 2_756
C62 C61 1.3900 .
C61 C58 0.83(9) 2_756
C61 N4 1.86(3) 2_756
C61 C57 2.01(7) 2_756
C60 C59 0.33(6) 2_756
C60 N4 1.48(3) 2_756
C60 C60 1.61(7) 2_756
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
O1 C1 C2 C3 179.0(5) . .
C6 C1 C2 C3 -2.0(9) . .
O1 C1 C2 C35 -2.5(9) . .
C6 C1 C2 C35 176.5(5) . .
C1 C2 C3 C4 0.4(9) . .
C35 C2 C3 C4 -178.0(6) . .
C2 C3 C4 C5 0.2(10) . .
C2 C3 C4 S1 -178.7(5) . .
O2 S1 C4 C5 167.1(8) . .
O4 S1 C4 C5 45.3(7) . .
O3 S1 C4 C5 -72.4(9) . .
O2 S1 C4 C3 -13.9(8) . .
O4 S1 C4 C3 -135.8(6) . .
O3 S1 C4 C3 106.5(9) . .
C3 C4 C5 C6 0.8(10) . .
S1 C4 C5 C6 179.7(5) . .
C4 C5 C6 C1 -2.2(10) . .
C4 C5 C6 C7 178.0(6) . .
O1 C1 C6 C5 -178.1(6) . .
C2 C1 C6 C5 2.9(9) . .
O1 C1 C6 C7 1.6(8) . .
C2 C1 C6 C7 -177.4(6) . .
C5 C6 C7 C8 94.0(7) . .
C1 C6 C7 C8 -85.7(7) . .
C6 C7 C8 C9 -38.7(8) . .
C6 C7 C8 C13 144.2(6) . .
C13 C8 C9 C10 -3.6(9) . .
C7 C8 C9 C10 179.3(6) . .
C8 C9 C10 C11 1.6(9) . .
C8 C9 C10 S2 179.6(5) . .
O6 S2 C10 C9 -14.4(13) . .
O8 S2 C10 C9 108.4(8) . .
O7 S2 C10 C9 -143.5(7) . .
O6 S2 C10 C11 163.6(12) . .
O8 S2 C10 C11 -73.6(8) . .
O7 S2 C10 C11 34.5(8) . .
C9 C10 C11 C12 0.4(9) . .
S2 C10 C11 C12 -177.6(5) . .
C10 C11 C12 C13 -0.3(9) . .
C10 C11 C12 C14 177.2(5) . .
C9 C8 C13 O5 -177.5(6) . .
C7 C8 C13 O5 -0.4(9) . .
C9 C8 C13 C12 3.7(9) . .
C7 C8 C13 C12 -179.1(6) . .
C11 C12 C13 O5 179.4(6) . .
C14 C12 C13 O5 1.8(9) . .
C11 C12 C13 C8 -1.8(10) . .
C14 C12 C13 C8 -179.4(6) . .
C11 C12 C14 C15 80.8(9) . .
C13 C12 C14 C15 -101.7(8) . .
C12 C14 C15 C16 -139.3(7) . .
C12 C14 C15 C20 47.7(10) . .
C20 C15 C16 C17 0.0(10) . .
C14 C15 C16 C17 -173.4(7) . .
C15 C16 C17 C18 -0.3(10) . .
C15 C16 C17 S3 177.8(5) . .
O11 S3 C17 C16 -113.4(9) . .
O12 S3 C17 C16 124.0(9) . .
O10 S3 C17 C16 8.6(9) . .
O11 S3 C17 C18 64.9(9) . .
O12 S3 C17 C18 -57.8(10) . .
O10 S3 C17 C18 -173.2(8) . .
C16 C17 C18 C19 -0.5(10) . .
S3 C17 C18 C19 -178.8(5) . .
C17 C18 C19 C20 1.7(9) . .
C17 C18 C19 C21 179.4(6) . .
C18 C19 C20 O9 178.9(6) . .
C21 C19 C20 O9 1.2(9) . .
C18 C19 C20 C15 -2.1(9) . .
C21 C19 C20 C15 -179.8(6) . .
C16 C15 C20 O9 -179.8(6) . .
C14 C15 C20 O9 -6.7(10) . .
C16 C15 C20 C19 1.3(9) . .
C14 C15 C20 C19 174.4(6) . .
C18 C19 C21 C22 99.8(7) . .
C20 C19 C21 C22 -82.5(8) . .
C19 C21 C22 C27 131.5(6) . .
C19 C21 C22 C23 -50.9(8) . .
C27 C22 C23 C24 0.8(9) . .
C21 C22 C23 C24 -177.0(6) . .
C22 C23 C24 C25 0.7(9) . .
C22 C23 C24 S4 -178.7(5) . .
O15 S4 C24 C23 -8.6(7) . .
O16 S4 C24 C23 -128.4(7) . .
O14 S4 C24 C23 110.9(7) . .
O15 S4 C24 C25 172.1(6) . .
O16 S4 C24 C25 52.2(7) . .
O14 S4 C24 C25 -68.5(7) . .
C23 C24 C25 C26 -1.4(9) . .
S4 C24 C25 C26 178.0(4) . .
C24 C25 C26 C27 0.6(8) . .
C24 C25 C26 C28 176.2(5) . .
C23 C22 C27 O13 -179.5(5) . .
C21 C22 C27 O13 -1.8(9) . .
C23 C22 C27 C26 -1.5(9) . .
C21 C22 C27 C26 176.1(6) . .
C25 C26 C27 O13 178.9(5) . .
C28 C26 C27 O13 3.2(8) . .
C25 C26 C27 C22 0.9(9) . .
C28 C26 C27 C22 -174.8(5) . .
C25 C26 C28 C29 91.3(7) . .
C27 C26 C28 C29 -93.1(7) . .
C26 C28 C29 C34 89.4(7) . .
C26 C28 C29 C30 -94.6(6) . .
C34 C29 C30 C31 1.2(8) . .
C28 C29 C30 C31 -175.1(5) . .
C29 C30 C31 C32 0.0(9) . .
C29 C30 C31 S5 -179.1(4) . .
O19 S5 C31 C30 -34.2(6) . .
O20 S5 C31 C30 -155.0(6) . .
O18 S5 C31 C30 85.7(7) . .
O19 S5 C31 C32 146.7(6) . .
O20 S5 C31 C32 25.9(7) . .
O18 S5 C31 C32 -93.3(7) . .
C30 C31 C32 C33 1.3(9) . .
S5 C31 C32 C33 -179.7(5) . .
C31 C32 C33 C34 -3.6(9) . .
C31 C32 C33 C35 176.4(5) . .
C32 C33 C34 O17 -177.4(5) . .
C35 C33 C34 O17 2.6(9) . .
C32 C33 C34 C29 4.9(9) . .
C35 C33 C34 C29 -175.2(5) . .
C30 C29 C34 O17 178.8(5) . .
C28 C29 C34 O17 -5.1(9) . .
C30 C29 C34 C33 -3.6(8) . .
C28 C29 C34 C33 172.5(5) . .
C3 C2 C35 C33 -101.1(7) . .
C1 C2 C35 C33 80.5(7) . .
C32 C33 C35 C2 76.5(7) . .
C34 C33 C35 C2 -103.5(7) . .
C40 N1 C36 C37 -1.0(10) . .
C41 N1 C36 C37 176.9(6) . .
N1 C36 C37 C38 0.3(11) . .
C36 C37 C38 C39 0.9(11) . .
C37 C38 C39 C40 -1.3(11) . .
C36 N1 C40 C39 0.5(10) . .
C41 N1 C40 C39 -177.4(6) . .
C38 C39 C40 N1 0.7(11) . .
C40 N1 C41 C42 88.2(8) . .
C36 N1 C41 C42 -89.7(8) . .
C47 N2 C42 C41 73.4(9) . .
C43 N2 C42 C41 -109.7(8) . .
N1 C41 C42 N2 176.4(6) . .
C47 N2 C43 C44 -2.0(11) . .
C42 N2 C43 C44 -178.9(6) . .
N2 C43 C44 C45 1.4(12) . .
C43 C44 C45 C46 0.2(15) . .
C44 C45 C46 C47 -1.2(16) . .
C43 N2 C47 C46 1.0(12) . .
C42 N2 C47 C46 177.9(7) . .
C45 C46 C47 N2 0.6(14) . .
C52 N3 C48 C49 0.5(18) . .
C53 N3 C48 C49 -177.4(9) . .
N3 C48 C49 C50 2.3(19) . .
C48 C49 C50 C51 -5(2) . .
C49 C50 C51 C52 5(2) . .
C50 C51 C52 N3 -3(2) . .
C48 N3 C52 C51 0(2) . .
C53 N3 C52 C51 177.6(12) . .
C52 N3 C53 C53 -78.9(18) . 2_675
C48 N3 C53 C53 98.9(17) . 2_675
N5 N4 C54 C65 27(5) 2_756 2_756
C58 N4 C54 C65 -11(6) . 2_756
C60 N4 C54 C65 154(8) 2_756 2_756
C59 N4 C54 C65 156(7) . 2_756
C61 N4 C54 C65 -5(3) 2_756 2_756
N5 N4 C54 C55 38(7) 2_756 .
C65 N4 C54 C55 11(6) 2_756 .
C58 N4 C54 C55 0.0 . .
C60 N4 C54 C55 165(3) 2_756 .
C59 N4 C54 C55 167(3) . .
C61 N4 C54 C55 6(4) 2_756 .
C65 N4 C54 N5 -27(5) 2_756 2_756
C58 N4 C54 N5 -38(7) . 2_756
C60 N4 C54 N5 127(9) 2_756 2_756
C59 N4 C54 N5 129(9) . 2_756
C61 N4 C54 N5 -32(4) 2_756 2_756
N4 C54 C55 C65 -10(5) . 2_756
N5 C54 C55 C65 -4(4) 2_756 2_756
C65 C54 C55 C64 8(2) 2_756 2_756
N4 C54 C55 C64 -2(3) . 2_756
N5 C54 C55 C64 4(3) 2_756 2_756
C65 C54 C55 C56 10(5) 2_756 .
N4 C54 C55 C56 0.0 . .
N5 C54 C55 C56 5.8(13) 2_756 .
C65 C55 C56 C64 -1(7) 2_756 2_756
C54 C55 C56 C64 -7(10) . 2_756
C65 C55 C56 C57 6(3) 2_756 .
C64 C55 C56 C57 7(10) 2_756 .
C54 C55 C56 C57 0.0 . .
C65 C55 C56 C63 7(2) 2_756 2_756
C64 C55 C56 C63 8(5) 2_756 2_756
C54 C55 C56 C63 1(5) . 2_756
C64 C55 C56 C65 1(7) 2_756 2_756
C54 C55 C56 C65 -6(3) . 2_756
C64 C56 C57 C63 -172(22) 2_756 2_756
C55 C56 C57 C63 179(9) . 2_756
C65 C56 C57 C63 -176(11) 2_756 2_756
C55 C56 C57 C64 -9(14) . 2_756
C63 C56 C57 C64 172(22) 2_756 2_756
C65 C56 C57 C64 -5(12) 2_756 2_756
C64 C56 C57 C62 -149(100) 2_756 2_756
C55 C56 C57 C62 -159(100) . 2_756
C63 C56 C57 C62 22(100) 2_756 2_756
C65 C56 C57 C62 -154(100) 2_756 2_756
C64 C56 C57 C58 9(14) 2_756 .
C55 C56 C57 C58 0.0 . .
C63 C56 C57 C58 -179(9) 2_756 .
C65 C56 C57 C58 5(2) 2_756 .
C64 C56 C57 C65 5(11) 2_756 2_756
C55 C56 C57 C65 -5(2) . 2_756
C63 C56 C57 C65 176(11) 2_756 2_756
C64 C56 C57 C61 5(11) 2_756 2_756
C55 C56 C57 C61 -5(4) . 2_756
C63 C56 C57 C61 177(12) 2_756 2_756
C65 C56 C57 C61 0.2(17) 2_756 2_756
C63 C57 C58 C61 12(11) 2_756 2_756
C64 C57 C58 C61 -168(11) 2_756 2_756
C62 C57 C58 C61 9(3) 2_756 2_756
C56 C57 C58 C61 -171(7) . 2_756
C65 C57 C58 C61 -165(10) 2_756 2_756
C63 C57 C58 N5 169(19) 2_756 2_756
C64 C57 C58 N5 -10(3) 2_756 2_756
C62 C57 C58 N5 166(7) 2_756 2_756
C56 C57 C58 N5 -13(3) . 2_756
C65 C57 C58 N5 -7.9(19) 2_756 2_756
C61 C57 C58 N5 158(10) 2_756 2_756
C63 C57 C58 C62 3(13) 2_756 2_756
C64 C57 C58 C62 -176(8) 2_756 2_756
C56 C57 C58 C62 -179(4) . 2_756
C65 C57 C58 C62 -174(7) 2_756 2_756
C61 C57 C58 C62 -9(3) 2_756 2_756
C63 C57 C58 N4 -178(17) 2_756 .
C64 C57 C58 N4 3(4) 2_756 .
C62 C57 C58 N4 179(4) 2_756 .
C56 C57 C58 N4 0.0 . .
C65 C57 C58 N4 5(3) 2_756 .
C61 C57 C58 N4 171(7) 2_756 .
C63 C57 C58 C65 177(19) 2_756 2_756
C64 C57 C58 C65 -2.4(17) 2_756 2_756
C62 C57 C58 C65 174(7) 2_756 2_756
C56 C57 C58 C65 -5(3) . 2_756
C61 C57 C58 C65 165(10) 2_756 2_756
C64 C57 C58 C63 -180(100) 2_756 2_756
C62 C57 C58 C63 -3(13) 2_756 2_756
C56 C57 C58 C63 178(17) . 2_756
C65 C57 C58 C63 -177(19) 2_756 2_756
C61 C57 C58 C63 -12(11) 2_756 2_756
C63 C57 C58 C64 180(100) 2_756 2_756
C62 C57 C58 C64 176(8) 2_756 2_756
C56 C57 C58 C64 -3(4) . 2_756
C65 C57 C58 C64 2.4(17) 2_756 2_756
C61 C57 C58 C64 168(11) 2_756 2_756
N5 N4 C58 C61 26(4) 2_756 2_756
C65 N4 C58 C61 165(10) 2_756 2_756
C54 N4 C58 C61 172(6) . 2_756
C60 N4 C58 C61 6(5) 2_756 2_756
C59 N4 C58 C61 8(5) . 2_756
C65 N4 C58 N5 139(10) 2_756 2_756
C54 N4 C58 N5 146(7) . 2_756
C60 N4 C58 N5 -20(5) 2_756 2_756
C59 N4 C58 N5 -18(5) . 2_756
C61 N4 C58 N5 -26(4) 2_756 2_756
N5 N4 C58 C62 -137(57) 2_756 2_756
C65 N4 C58 C62 3(49) 2_756 2_756
C54 N4 C58 C62 10(52) . 2_756
C60 N4 C58 C62 -156(53) 2_756 2_756
C59 N4 C58 C62 -154(54) . 2_756
C61 N4 C58 C62 -162(58) 2_756 2_756
N5 N4 C58 C57 -146(7) 2_756 .
C65 N4 C58 C57 -7(4) 2_756 .
C54 N4 C58 C57 0.0 . .
C60 N4 C58 C57 -166(3) 2_756 .
C59 N4 C58 C57 -164(3) . .
C61 N4 C58 C57 -172(6) 2_756 .
N5 N4 C58 C65 -139(10) 2_756 2_756
C54 N4 C58 C65 7(4) . 2_756
C60 N4 C58 C65 -159(6) 2_756 2_756
C59 N4 C58 C65 -157(6) . 2_756
C61 N4 C58 C65 -165(10) 2_756 2_756
N5 N4 C58 C63 -147(9) 2_756 2_756
C65 N4 C58 C63 -7.6(15) 2_756 2_756
C54 N4 C58 C63 0(3) . 2_756
C60 N4 C58 C63 -166(5) 2_756 2_756
C59 N4 C58 C63 -164(5) . 2_756
C61 N4 C58 C63 -173(9) 2_756 2_756
N5 N4 C58 C64 -145(9) 2_756 2_756
C65 N4 C58 C64 -5.7(17) 2_756 2_756
C54 N4 C58 C64 1(2) . 2_756
C60 N4 C58 C64 -164(4) 2_756 2_756
C59 N4 C58 C64 -162(4) . 2_756
C61 N4 C58 C64 -171(8) 2_756 2_756
N5 N4 C59 C60 -19(13) 2_756 2_756
C65 N4 C59 C60 -146(13) 2_756 2_756
C54 N4 C59 C60 -173(12) . 2_756
C58 N4 C59 C60 -8(14) . 2_756
C61 N4 C59 C60 -5(13) 2_756 2_756
N5 N4 C59 C60 -113(5) 2_756 .
C65 N4 C59 C60 120(8) 2_756 .
C54 N4 C59 C60 93(2) . .
C58 N4 C59 C60 -102(3) . .
C60 N4 C59 C60 -94(12) 2_756 .
C61 N4 C59 C60 -99(3) 2_756 .
N5 N4 C59 C59 -100(5) 2_756 2_756
C65 N4 C59 C59 132(8) 2_756 2_756
C54 N4 C59 C59 105(3) . 2_756
C58 N4 C59 C59 -90(4) . 2_756
C60 N4 C59 C59 -82(12) 2_756 2_756
C61 N4 C59 C59 -86(4) 2_756 2_756
C65 N4 C59 N5 -127(11) 2_756 2_756
C54 N4 C59 N5 -155(5) . 2_756
C58 N4 C59 N5 11(3) . 2_756
C60 N4 C59 N5 19(13) 2_756 2_756
C61 N4 C59 N5 14(2) 2_756 2_756
N4 N5 C65 C54 -16(4) 2_756 2_756
C58 N5 C65 C54 -162(12) 2_756 2_756
C61 N5 C65 C54 -167(7) . 2_756
C60 N5 C65 C54 16(6) . 2_756
C59 N5 C65 C54 15(6) 2_756 2_756
C58 N5 C65 N4 -146(10) 2_756 2_756
C61 N5 C65 N4 -152(6) . 2_756
C60 N5 C65 N4 31(5) . 2_756
C59 N5 C65 N4 30(5) 2_756 2_756
C54 N5 C65 N4 16(4) 2_756 2_756
N4 N5 C65 C55 64(49) 2_756 2_756
C58 N5 C65 C55 -82(51) 2_756 2_756
C61 N5 C65 C55 -88(50) . 2_756
C60 N5 C65 C55 95(50) . 2_756
C59 N5 C65 C55 94(50) 2_756 2_756
C54 N5 C65 C55 80(49) 2_756 2_756
N4 N5 C65 C64 152(6) 2_756 .
C58 N5 C65 C64 6(5) 2_756 .
C61 N5 C65 C64 0.0 . .
C60 N5 C65 C64 -177(2) . .
C59 N5 C65 C64 -178(2) 2_756 .
C54 N5 C65 C64 167(7) 2_756 .
N4 N5 C65 C58 146(10) 2_756 2_756
C61 N5 C65 C58 -6(5) . 2_756
C60 N5 C65 C58 177(7) . 2_756
C59 N5 C65 C58 176(7) 2_756 2_756
C54 N5 C65 C58 162(12) 2_756 2_756
N4 N5 C65 C56 150(10) 2_756 2_756
C58 N5 C65 C56 4.3(14) 2_756 2_756
C61 N5 C65 C56 -1(5) . 2_756
C60 N5 C65 C56 -178(6) . 2_756
C59 N5 C65 C56 -179(6) 2_756 2_756
C54 N5 C65 C56 166(12) 2_756 2_756
N4 N5 C65 C57 151(8) 2_756 2_756
C58 N5 C65 C57 5(2) 2_756 2_756
C61 N5 C65 C57 -1(3) . 2_756
C60 N5 C65 C57 -178(5) . 2_756
C59 N5 C65 C57 -179(5) 2_756 2_756
C54 N5 C65 C57 167(10) 2_756 2_756
C54 C65 C64 C56 -10(18) 2_756 2_756
N4 C65 C64 C56 -159(29) 2_756 2_756
C55 C65 C64 C56 1(21) 2_756 2_756
N5 C65 C64 C56 -173(27) . 2_756
C58 C65 C64 C56 -169(30) 2_756 2_756
C57 C65 C64 C56 -172(33) 2_756 2_756
C54 C65 C64 C57 161(15) 2_756 2_756
N4 C65 C64 C57 12(4) 2_756 2_756
C55 C65 C64 C57 173(12) 2_756 2_756
N5 C65 C64 C57 -1(6) . 2_756
C58 C65 C64 C57 2(2) 2_756 2_756
C56 C65 C64 C57 172(33) 2_756 2_756
C54 C65 C64 C55 -11(3) 2_756 2_756
N4 C65 C64 C55 -161(9) 2_756 2_756
N5 C65 C64 C55 -174(6) . 2_756
C58 C65 C64 C55 -171(10) 2_756 2_756
C56 C65 C64 C55 -1(21) 2_756 2_756
C57 C65 C64 C55 -173(12) 2_756 2_756
C54 C65 C64 C63 163(9) 2_756 .
N4 C65 C64 C63 14(3) 2_756 .
C55 C65 C64 C63 174(6) 2_756 .
N5 C65 C64 C63 0.0 . .
C58 C65 C64 C63 4(4) 2_756 .
C56 C65 C64 C63 173(27) 2_756 .
C57 C65 C64 C63 1(6) 2_756 .
C54 C65 C64 C58 159(12) 2_756 2_756
N4 C65 C64 C58 10.0(19) 2_756 2_756
C55 C65 C64 C58 171(10) 2_756 2_756
N5 C65 C64 C58 -4(4) . 2_756
C56 C65 C64 C58 169(30) 2_756 2_756
C57 C65 C64 C58 -2(2) 2_756 2_756
C56 C64 C63 C57 172(32) 2_756 2_756
C55 C64 C63 C57 54(23) 2_756 2_756
C65 C64 C63 C57 -3(16) . 2_756
C58 C64 C63 C57 0(12) 2_756 2_756
C56 C64 C63 C62 176(16) 2_756 .
C57 C64 C63 C62 3(16) 2_756 .
C55 C64 C63 C62 58(37) 2_756 .
C65 C64 C63 C62 0.0 . .
C58 C64 C63 C62 3(3) 2_756 .
C57 C64 C63 C56 -172(32) 2_756 2_756
C55 C64 C63 C56 -118(52) 2_756 2_756
C65 C64 C63 C56 -176(16) . 2_756
C58 C64 C63 C56 -173(19) 2_756 2_756
C56 C64 C63 C58 173(19) 2_756 2_756
C57 C64 C63 C58 0(12) 2_756 2_756
C55 C64 C63 C58 54(34) 2_756 2_756
C65 C64 C63 C58 -3(3) . 2_756
C64 C63 C62 C57 -3(13) . 2_756
C56 C63 C62 C57 -1(6) 2_756 2_756
C58 C63 C62 C57 1(9) 2_756 2_756
C57 C63 C62 C58 -1(9) 2_756 2_756
C64 C63 C62 C58 -4(4) . 2_756
C56 C63 C62 C58 -2(3) 2_756 2_756
C57 C63 C62 C61 3(13) 2_756 .
C64 C63 C62 C61 0.0 . .
C56 C63 C62 C61 2(7) 2_756 .
C58 C63 C62 C61 4(4) 2_756 .
C57 C62 C61 C58 -6(2) 2_756 2_756
C63 C62 C61 C58 -7(7) . 2_756
C57 C62 C61 N5 1(5) 2_756 .
C58 C62 C61 N5 7(7) 2_756 .
C63 C62 C61 N5 0.0 . .
C57 C62 C61 N4 -5(4) 2_756 2_756
C58 C62 C61 N4 1(6) 2_756 2_756
C63 C62 C61 N4 -6.4(14) . 2_756
C58 C62 C61 C57 6(2) 2_756 2_756
C63 C62 C61 C57 -1(5) . 2_756
N4 N5 C61 C58 -53(8) 2_756 2_756
C65 N5 C61 C58 10(9) . 2_756
C60 N5 C61 C58 -173(10) . 2_756
C59 N5 C61 C58 -173(10) 2_756 2_756
C54 N5 C61 C58 -2(4) 2_756 2_756
N4 N5 C61 C62 -62(8) 2_756 .
C58 N5 C61 C62 -10(9) 2_756 .
C65 N5 C61 C62 0.0 . .
C60 N5 C61 C62 177(2) . .
C59 N5 C61 C62 178(2) 2_756 .
C54 N5 C61 C62 -11(6) 2_756 .
C58 N5 C61 N4 53(8) 2_756 2_756
C65 N5 C61 N4 62(8) . 2_756
C60 N5 C61 N4 -121(9) . 2_756
C59 N5 C61 N4 -120(9) 2_756 2_756
C54 N5 C61 N4 51(7) 2_756 2_756
N4 N5 C61 C57 -61(7) 2_756 2_756
C58 N5 C61 C57 -9(6) 2_756 2_756
C65 N5 C61 C57 1(3) . 2_756
C60 N5 C61 C57 178(5) . 2_756
C59 N5 C61 C57 179(5) 2_756 2_756
C54 N5 C61 C57 -11(3) 2_756 2_756
N4 N5 C60 C59 19(14) 2_756 2_756
C58 N5 C60 C59 170(17) 2_756 2_756
C65 N5 C60 C59 -5(14) . 2_756
C61 N5 C60 C59 178(13) . 2_756
C54 N5 C60 C59 3(14) 2_756 2_756
C58 N5 C60 N4 151(16) 2_756 2_756
C65 N5 C60 N4 -24(4) . 2_756
C61 N5 C60 N4 159(5) . 2_756
C59 N5 C60 N4 -19(14) 2_756 2_756
C54 N5 C60 N4 -17(2) 2_756 2_756
N4 N5 C60 C59 -69(5) 2_756 .
C58 N5 C60 C59 82(13) 2_756 .
C65 N5 C60 C59 -93(3) . .
C61 N5 C60 C59 90(2) . .
C59 N5 C60 C59 -88(13) 2_756 .
C54 N5 C60 C59 -86(4) 2_756 .
N4 N5 C60 C60 -57(5) 2_756 2_756
C58 N5 C60 C60 94(13) 2_756 2_756
C65 N5 C60 C60 -81(4) . 2_756
C61 N5 C60 C60 102(3) . 2_756
C59 N5 C60 C60 -76(13) 2_756 2_756
C54 N5 C60 C60 -73(5) 2_756 2_756
C60 C59 C60 C59 0.01(4) 2_756 2_756
N4 C59 C60 C59 83(5) . 2_756
N5 C59 C60 C59 66(5) 2_756 2_756
C60 C59 C60 N5 102(6) 2_756 .
N4 C59 C60 N5 -175(3) . .
C59 C59 C60 N5 102(6) 2_756 .
N5 C59 C60 N5 168(2) 2_756 .
C60 C59 C60 N4 84(6) 2_756 2_756
N4 C59 C60 N4 167(3) . 2_756
C59 C59 C60 N4 84(6) 2_756 2_756
N5 C59 C60 N4 150(3) 2_756 2_756
N4 C59 C60 C60 83(5) . 2_756
C59 C59 C60 C60 -0.01(4) 2_756 2_756
N5 C59 C60 C60 66(5) 2_756 2_756
