#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:55:42 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180363 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203298.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_7203298
loop_
_publ_author_name
'Caira, Mino R.'
'le Roex, Tanya'
'Nassimbeni, Luigi R.'
_publ_section_title
;
 Selective enclathration of picoline isomers by a resorcinarene host
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              275
_journal_paper_doi               10.1039/b601560c
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C76 H88 O16 S4. 6.5(C6H7N). 2(H2O)'
_chemical_formula_sum            'C112 H130 N6 O16 S4'
_chemical_formula_weight         1944.46
_chemical_melting_point          211.4
_chemical_name_common            none
_chemical_name_systematic
;
1⁴,1⁶,5⁴,5⁶-tetrahydroxy-2,4,6,8-tetrapentyl-3⁴,3⁶,7⁴,7⁶
-tetra(p-toluenesulfonyl-oxy)
-1,3,5,7(1,3)-tetrabenzenacyclooctaphane. 6.5(4-picoline). 2(H2O) clathrate
;
_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                104.4950(10)
_cell_angle_beta                 96.6710(10)
_cell_angle_gamma                105.44
_cell_formula_units_Z            2
_cell_length_a                   16.93660(10)
_cell_length_b                   17.9477(2)
_cell_length_c                   19.4997(2)
_cell_measurement_reflns_used    89710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.02
_cell_volume                     5424.44(10)
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_molecular_graphics
'XSEED, a graphical interface to SHELX (1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'combination of phi and omega'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46049
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'clear plates'
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         25436
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0990P)²+5.6155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2041
_reflns_number_gt                16716
_reflns_number_total             25436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601560c.txt
_cod_data_source_block           H.6.5(4PIC).2(H2O)
_cod_original_cell_volume        5424.27(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203298
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
C1 C 1.29247(16) 0.38554(15) 0.25785(13) 0.0191(5) Uani 1 1 d . . .
C2 C 1.21289(16) 0.38504(15) 0.22944(13) 0.0200(5) Uani 1 1 d . . .
C3 C 1.15952(16) 0.41066(15) 0.27167(13) 0.0205(5) Uani 1 1 d . . .
H3 H 1.1056 0.4069 0.2514 0.025 Uiso 1 1 calc R . .
C4 C 1.18969(16) 0.44215(15) 0.34556(13) 0.0201(5) Uani 1 1 d . . .
C5 C 1.26792(16) 0.44539(15) 0.37856(13) 0.0195(5) Uani 1 1 d . . .
C6 C 1.31672(16) 0.41425(15) 0.33299(13) 0.0203(5) Uani 1 1 d . . .
H6 H 1.3682 0.4126 0.3539 0.024 Uiso 1 1 calc R . .
O7 O 1.18731(11) 0.35635(11) 0.15320(9) 0.0222(4) Uani 1 1 d . . .
O8 O 1.16672(15) 0.37805(14) 0.03782(10) 0.0376(5) Uani 1 1 d . . .
S9 S 1.16604(5) 0.41680(4) 0.11102(3) 0.02793(16) Uani 1 1 d . . .
O10 O 1.09210(14) 0.43366(14) 0.12943(11) 0.0375(5) Uani 1 1 d . . .
C11 C 1.2511(2) 0.50556(18) 0.14565(16) 0.0316(6) Uani 1 1 d . . .
C12 C 1.3179(2) 0.5168(2) 0.11097(18) 0.0387(7) Uani 1 1 d . . .
H12 H 1.3190 0.4772 0.0702 0.046 Uiso 1 1 calc R . .
C13 C 1.3838(2) 0.5886(2) 0.1381(2) 0.0501(9) Uani 1 1 d . . .
H13 H 1.4280 0.5973 0.1138 0.060 Uiso 1 1 calc R . .
C14 C 1.3853(3) 0.6475(2) 0.2002(2) 0.0518(10) Uani 1 1 d . . .
C15 C 1.3178(3) 0.6335(2) 0.23486(19) 0.0508(10) Uani 1 1 d . . .
H15 H 1.3182 0.6718 0.2771 0.061 Uiso 1 1 calc R . .
C16 C 1.2501(2) 0.56373(19) 0.20788(17) 0.0405(8) Uani 1 1 d . . .
H16 H 1.2047 0.5559 0.2309 0.049 Uiso 1 1 calc R . .
C17 C 1.4554(3) 0.7255(3) 0.2273(3) 0.0761(14) Uani 1 1 d . . .
H17A H 1.4339 0.7696 0.2262 0.114 Uiso 1 1 calc R . .
H17B H 1.4961 0.7245 0.1969 0.114 Uiso 1 1 calc R . .
H17C H 1.4810 0.7322 0.2759 0.114 Uiso 1 1 calc R . .
O18 O 1.13798(11) 0.47293(11) 0.39044(9) 0.0224(4) Uani 1 1 d . . .
O19 O 1.19218(18) 0.60588(14) 0.37262(14) 0.0501(7) Uani 1 1 d . . .
S20 S 1.11628(5) 0.55026(5) 0.37667(4) 0.03123(17) Uani 1 1 d . . .
O21 O 1.04801(18) 0.52336(18) 0.31760(12) 0.0552(7) Uani 1 1 d . . .
C22 C 1.08398(19) 0.58609(16) 0.45696(14) 0.0263(6) Uani 1 1 d . . .
C23 C 1.14180(19) 0.61552(17) 0.52136(15) 0.0294(6) Uani 1 1 d . . .
H23 H 1.1958 0.6123 0.5225 0.035 Uiso 1 1 calc R . .
C24 C 1.11727(19) 0.64973(17) 0.58389(15) 0.0289(6) Uani 1 1 d . . .
H24 H 1.1553 0.6689 0.6275 0.035 Uiso 1 1 calc R . .
C25 C 1.03698(18) 0.65623(15) 0.58322(14) 0.0241(6) Uani 1 1 d . . .
C26 C 0.98030(19) 0.62635(17) 0.51793(15) 0.0284(6) Uani 1 1 d . . .
H26 H 0.9264 0.6300 0.5166 0.034 Uiso 1 1 calc R . .
C27 C 1.00327(19) 0.59105(18) 0.45469(15) 0.0297(6) Uani 1 1 d . . .
H27 H 0.9650 0.5709 0.4112 0.036 Uiso 1 1 calc R . .
C28 C 1.01263(19) 0.69477(17) 0.65175(15) 0.0298(6) Uani 1 1 d . . .
H28A H 0.9568 0.6974 0.6411 0.045 Uiso 1 1 calc R . .
H28B H 1.0505 0.7484 0.6734 0.045 Uiso 1 1 calc R . .
H28C H 1.0150 0.6632 0.6846 0.045 Uiso 1 1 calc R . .
C29 C 1.29752(16) 0.48179(15) 0.45974(13) 0.0212(5) Uani 1 1 d . . .
H29 H 1.2763 0.5280 0.4736 0.025 Uiso 1 1 calc R . .
C30 C 1.39345(18) 0.51560(17) 0.48363(15) 0.0277(6) Uiso 1 1 d . . .
H30A H 1.4074 0.5331 0.5360 0.033 Uiso 1 1 calc R . .
H30B H 1.4171 0.4723 0.4667 0.033 Uiso 1 1 calc R . .
C31 C 1.4341(2) 0.58628(18) 0.45610(17) 0.0334(7) Uiso 1 1 d . . .
H31A H 1.4172 0.5698 0.4039 0.040 Uiso 1 1 calc R . .
H31B H 1.4943 0.5979 0.4673 0.040 Uiso 1 1 calc R . .
C32 C 1.4129(3) 0.6642(3) 0.4874(3) 0.0652(11) Uiso 1 1 d . . .
C35 C 1.26017(16) 0.42399(16) 0.50095(13) 0.0210(5) Uani 1 1 d . . .
C36 C 1.24779(17) 0.45549(16) 0.57067(13) 0.0230(5) Uani 1 1 d . . .
C37 C 1.21253(18) 0.40433(16) 0.60964(13) 0.0249(6) Uani 1 1 d . . .
H37 H 1.2026 0.4261 0.6551 0.030 Uiso 1 1 calc R . .
C38 C 1.19217(16) 0.32112(16) 0.58102(13) 0.0222(5) Uani 1 1 d . . .
C39 C 1.20541(15) 0.28715(15) 0.51187(13) 0.0190(5) Uani 1 1 d . . .
C40 C 1.23890(16) 0.33984(15) 0.47357(13) 0.0204(5) Uani 1 1 d . . .
H40 H 1.2475 0.3180 0.4276 0.025 Uiso 1 1 calc R . .
O41 O 1.27149(13) 0.53790(11) 0.59947(10) 0.0295(4) Uani 1 1 d D . .
H41 H 1.261(2) 0.550(2) 0.6477(8) 0.057(11) Uiso 1 1 d D . .
O42 O 1.15962(13) 0.27013(12) 0.61916(10) 0.0291(4) Uani 1 1 d D . .
H42 H 1.155(3) 0.299(3) 0.6670(11) 0.089(16) Uiso 1 1 d D . .
C43 C 1.18935(16) 0.19599(15) 0.48612(13) 0.0193(5) Uani 1 1 d . . .
H43 H 1.1430 0.1722 0.5075 0.023 Uiso 1 1 calc R . .
C44 C 1.26463(17) 0.17427(16) 0.51735(14) 0.0234(5) Uani 1 1 d . . .
H44A H 1.3094 0.1897 0.4920 0.028 Uiso 1 1 calc R . .
H44B H 1.2840 0.2061 0.5677 0.028 Uiso 1 1 calc R . .
C45 C 1.24794(18) 0.08547(17) 0.51281(16) 0.0288(6) Uiso 1 1 d . . .
H45A H 1.2364 0.0539 0.4625 0.035 Uiso 1 1 calc R . .
H45B H 1.1986 0.0678 0.5326 0.035 Uiso 1 1 calc R . .
C46 C 1.3209(2) 0.0690(2) 0.55338(19) 0.0395(7) Uiso 1 1 d . . .
H46A H 1.3683 0.0808 0.5300 0.047 Uiso 1 1 calc R . .
H46B H 1.3367 0.1052 0.6022 0.047 Uiso 1 1 calc R . .
C47 C 1.3015(3) -0.0173(2) 0.5566(2) 0.0543(9) Uiso 1 1 d . . .
H47A H 1.2893 -0.0534 0.5078 0.065 Uiso 1 1 calc R . .
H47B H 1.2518 -0.0303 0.5771 0.065 Uiso 1 1 calc R . .
C48 C 1.3722(3) -0.0325(3) 0.6011(3) 0.0825(15) Uiso 1 1 d . . .
H48A H 1.4213 -0.0210 0.5806 0.124 Uiso 1 1 calc R . .
H48B H 1.3562 -0.0880 0.6011 0.124 Uiso 1 1 calc R . .
H48C H 1.3838 0.0020 0.6499 0.124 Uiso 1 1 calc R . .
C49 C 1.15997(15) 0.16069(14) 0.40458(13) 0.0177(5) Uani 1 1 d . . .
C50 C 1.07753(15) 0.14766(14) 0.37417(13) 0.0173(5) Uani 1 1 d . . .
C51 C 1.04527(16) 0.11371(15) 0.30102(13) 0.0183(5) Uani 1 1 d . . .
H51 H 0.9901 0.1074 0.2819 0.022 Uiso 1 1 calc R . .
C52 C 1.09812(15) 0.08940(14) 0.25712(12) 0.0170(5) Uani 1 1 d . . .
C53 C 1.18159(15) 0.10054(14) 0.28269(13) 0.0175(5) Uani 1 1 d . . .
C54 C 1.21074(16) 0.13800(15) 0.35700(13) 0.0187(5) Uani 1 1 d . . .
H54 H 1.2670 0.1483 0.3756 0.022 Uiso 1 1 calc R . .
O55 O 1.02550(11) 0.17176(10) 0.42130(9) 0.0197(4) Uani 1 1 d . . .
O56 O 0.87615(12) 0.11329(14) 0.37186(10) 0.0339(5) Uani 1 1 d . . .
S57 S 0.94053(4) 0.10501(4) 0.42044(3) 0.01984(14) Uani 1 1 d . . .
O58 O 0.95578(13) 0.02885(11) 0.40861(11) 0.0307(4) Uani 1 1 d . . .
C59 C 0.92878(16) 0.14002(16) 0.50940(13) 0.0214(5) Uani 1 1 d . . .
C60 C 0.8873(2) 0.19679(18) 0.52687(16) 0.0311(6) Uani 1 1 d . . .
H60 H 0.8678 0.2186 0.4924 0.037 Uiso 1 1 calc R . .
C61 C 0.8757(2) 0.22041(19) 0.59779(18) 0.0424(8) Uani 1 1 d . . .
H61 H 0.8480 0.2587 0.6106 0.051 Uiso 1 1 calc R . .
C62 C 0.9041(2) 0.18836(19) 0.64923(16) 0.0407(8) Uani 1 1 d . . .
C63 C 0.9454(2) 0.1314(2) 0.62994(16) 0.0390(8) Uani 1 1 d . . .
H63 H 0.9648 0.1095 0.6644 0.047 Uiso 1 1 calc R . .
C64 C 0.95816(19) 0.10692(18) 0.56032(15) 0.0300(6) Uani 1 1 d . . .
H64 H 0.9860 0.0688 0.5477 0.036 Uiso 1 1 calc R . .
C65 C 0.8911(3) 0.2141(2) 0.72631(19) 0.0653(13) Uani 1 1 d . . .
H65A H 0.8515 0.2438 0.7285 0.098 Uiso 1 1 calc R . .
H65B H 0.9433 0.2476 0.7574 0.098 Uiso 1 1 calc R . .
H65C H 0.8701 0.1670 0.7417 0.098 Uiso 1 1 calc R . .
O66 O 1.06548(11) 0.05266(10) 0.18168(8) 0.0184(4) Uani 1 1 d . . .
O67 O 1.01587(14) -0.08134(12) 0.19857(10) 0.0337(5) Uani 1 1 d . . .
S68 S 0.99060(4) -0.03044(4) 0.16084(3) 0.02016(14) Uani 1 1 d . . .
O69 O 0.91457(12) -0.01309(13) 0.17065(11) 0.0333(5) Uani 1 1 d . . .
C70 C 0.98897(16) -0.06731(14) 0.06840(13) 0.0190(5) Uani 1 1 d . . .
C71 C 0.91186(17) -0.11307(16) 0.02382(14) 0.0234(5) Uani 1 1 d . . .
H71 H 0.8628 -0.1153 0.0413 0.028 Uiso 1 1 calc R . .
C72 C 0.90919(18) -0.15526(16) -0.04686(14) 0.0249(6) Uani 1 1 d . . .
H72 H 0.8578 -0.1862 -0.0765 0.030 Uiso 1 1 calc R . .
C73 C 0.98169(17) -0.15217(15) -0.07417(13) 0.0215(5) Uani 1 1 d . . .
C74 C 1.05779(17) -0.10319(16) -0.02937(14) 0.0235(5) Uani 1 1 d . . .
H74 H 1.1067 -0.0988 -0.0476 0.028 Uiso 1 1 calc R . .
C75 C 1.06209(17) -0.06068(15) 0.04201(14) 0.0220(5) Uani 1 1 d . . .
H75 H 1.1132 -0.0284 0.0714 0.026 Uiso 1 1 calc R . .
C76 C 0.9795(2) -0.20140(17) -0.14988(14) 0.0281(6) Uani 1 1 d . . .
H76A H 0.9844 -0.2533 -0.1492 0.042 Uiso 1 1 calc R . .
H76B H 1.0250 -0.1737 -0.1683 0.042 Uiso 1 1 calc R . .
H76C H 0.9276 -0.2086 -0.1803 0.042 Uiso 1 1 calc R . .
C77 C 1.23574(16) 0.07156(16) 0.23172(13) 0.0198(5) Uani 1 1 d . . .
H77 H 1.2001 0.0206 0.1969 0.024 Uiso 1 1 calc R . .
C78 C 1.31029(17) 0.05246(17) 0.26910(15) 0.0258(6) Uiso 1 1 d . . .
H78A H 1.3461 0.0422 0.2348 0.031 Uiso 1 1 calc R . .
H78B H 1.3426 0.0996 0.3087 0.031 Uiso 1 1 calc R . .
C79 C 1.2850(2) -0.02036(19) 0.29844(17) 0.0347(7) Uiso 1 1 d . . .
C82 C 1.4083(4) -0.1307(4) 0.4005(4) 0.0968(18) Uiso 1 1 d . . .
C83 C 1.26636(15) 0.12905(16) 0.18821(13) 0.0202(5) Uani 1 1 d . . .
C84 C 1.28179(16) 0.09792(16) 0.11927(14) 0.0222(5) Uani 1 1 d . . .
C85 C 1.31420(17) 0.14909(17) 0.07949(14) 0.0270(6) Uani 1 1 d . . .
H85 H 1.3225 0.1275 0.0333 0.032 Uiso 1 1 calc R . .
C86 C 1.33428(17) 0.23232(17) 0.10846(14) 0.0250(6) Uani 1 1 d . . .
C87 C 1.32121(15) 0.26583(16) 0.17785(13) 0.0202(5) Uani 1 1 d . . .
C88 C 1.28694(15) 0.21286(16) 0.21552(13) 0.0201(5) Uani 1 1 d . . .
H88 H 1.2773 0.2344 0.2612 0.024 Uiso 1 1 calc R . .
O89 O 1.26487(12) 0.01580(11) 0.09308(10) 0.0279(4) Uani 1 1 d D . .
H89 H 1.274(3) 0.004(3) 0.0439(8) 0.073(13) Uiso 1 1 d D . .
O90 O 1.37037(13) 0.28414(13) 0.07192(10) 0.0327(5) Uani 1 1 d D . .
H90 H 1.351(3) 0.258(3) 0.0199(5) 0.095(17) Uiso 1 1 d D . .
C91 C 1.34778(16) 0.35752(16) 0.20797(13) 0.0214(5) Uani 1 1 d . . .
H91 H 1.3397 0.3782 0.1666 0.026 Uiso 1 1 calc R . .
C92 C 1.44161(17) 0.39250(16) 0.24175(15) 0.0249(6) Uiso 1 1 d . . .
H92A H 1.4512 0.3793 0.2867 0.030 Uiso 1 1 calc R . .
H92B H 1.4726 0.3673 0.2093 0.030 Uiso 1 1 calc R . .
C93 C 1.47450(19) 0.48412(18) 0.25676(16) 0.0301(6) Uiso 1 1 d . . .
C95A C 1.5884(3) 0.6143(3) 0.3351(2) 0.0532(9) Uiso 1 1 d . . .
C33A C 1.4674(9) 0.7321(9) 0.4781(8) 0.059(3) Uiso 0.30 1 d P . .
C34A C 1.4478(18) 0.8149(18) 0.5234(16) 0.133(9) Uiso 0.30 1 d P . .
C80A C 1.3577(3) -0.0388(3) 0.3372(2) 0.0341(9) Uiso 0.77 1 d P . .
C81A C 1.3342(3) -0.1208(3) 0.3533(3) 0.0477(11) Uiso 0.77 1 d P . .
C94A C 1.5558(2) 0.5222(2) 0.3167(2) 0.0283(8) Uiso 0.75 1 d P . .
C96A C 1.6264(3) 0.6416(3) 0.2769(3) 0.0446(11) Uiso 0.70 1 d P . .
C33B C 1.4412(4) 0.7041(4) 0.5650(4) 0.0656(16) Uiso 0.70 1 d P . .
C34B C 1.5382(5) 0.7295(5) 0.5870(4) 0.084(2) Uiso 0.70 1 d P . .
C80B C 1.3736(9) 0.0033(9) 0.3647(8) 0.037(3) Uiso 0.23 1 d P . .
C81B C 1.3566(13) -0.0728(13) 0.3860(11) 0.062(5) Uiso 0.23 1 d P . .
C94B C 1.5724(11) 0.5193(10) 0.2827(10) 0.055(4) Uiso 0.25 1 d P . .
C96B C 1.5651(12) 0.6597(12) 0.3407(10) 0.080(5) Uiso 0.30 1 d P . .
N1G N 1.3110(2) 0.22690(17) -0.06928(13) 0.0412(7) Uani 1 1 d . . .
C1G C 1.2383(2) 0.23578(19) -0.09137(18) 0.0408(8) Uani 1 1 d . . .
H1G H 1.2144 0.2643 -0.0575 0.049 Uiso 1 1 calc R . .
C2G C 1.1958(2) 0.2047(2) -0.1624(2) 0.0449(8) Uani 1 1 d . . .
H2G H 1.1446 0.2123 -0.1753 0.054 Uiso 1 1 calc R . .
C3G C 1.2297(2) 0.1624(2) -0.21398(17) 0.0426(8) Uani 1 1 d . . .
C4G C 1.3060(3) 0.1547(2) -0.19129(18) 0.0504(9) Uani 1 1 d . . .
H4G H 1.3320 0.1278 -0.2243 0.060 Uiso 1 1 calc R . .
C5G C 1.3444(3) 0.1871(2) -0.11914(19) 0.0525(9) Uani 1 1 d . . .
H5G H 1.3959 0.1808 -0.1049 0.063 Uiso 1 1 calc R . .
C6G C 1.1846(3) 0.1263(3) -0.2918(2) 0.0659(13) Uani 1 1 d . . .
HGA H 1.2071 0.0855 -0.3159 0.099 Uiso 1 1 calc R . .
HGB H 1.1917 0.1679 -0.3154 0.099 Uiso 1 1 calc R . .
HGC H 1.1262 0.1025 -0.2935 0.099 Uiso 1 1 calc R . .
N11G N 1.13327(19) 0.35701(16) 0.74807(13) 0.0357(6) Uani 1 1 d . . .
C11G C 1.0643(2) 0.3783(2) 0.74815(16) 0.0387(7) Uani 1 1 d . . .
H11G H 1.0261 0.3615 0.7048 0.046 Uiso 1 1 calc R . .
C12G C 1.0455(2) 0.4240(2) 0.80864(16) 0.0361(7) Uani 1 1 d . . .
H12G H 0.9960 0.4374 0.8054 0.043 Uiso 1 1 calc R . .
C13G C 1.1002(2) 0.44953(17) 0.87364(15) 0.0297(6) Uani 1 1 d . . .
C14G C 1.1719(2) 0.4279(3) 0.87403(18) 0.0524(10) Uani 1 1 d . . .
H14G H 1.2111 0.4440 0.9167 0.063 Uiso 1 1 calc R . .
C15G C 1.1860(3) 0.3820(3) 0.81081(18) 0.0547(11) Uani 1 1 d . . .
H15G H 1.2352 0.3681 0.8125 0.066 Uiso 1 1 calc R . .
C16G C 1.0829(2) 0.4986(2) 0.94147(17) 0.0429(8) Uani 1 1 d . . .
H1GA H 1.0713 0.4662 0.9737 0.064 Uiso 1 1 calc R . .
H1GB H 1.0355 0.5160 0.9296 0.064 Uiso 1 1 calc R . .
H1GC H 1.1307 0.5450 0.9645 0.064 Uiso 1 1 calc R . .
N21G N 1.28197(17) -0.03857(17) -0.04688(14) 0.0375(6) Uani 1 1 d . . .
C21G C 1.3106(2) -0.1024(2) -0.06365(17) 0.0382(7) Uani 1 1 d . . .
H21G H 1.3341 -0.1182 -0.0263 0.046 Uiso 1 1 calc R . .
C22G C 1.3065(2) -0.14552(19) -0.13366(17) 0.0351(7) Uani 1 1 d . . .
H22G H 1.3285 -0.1885 -0.1427 0.042 Uiso 1 1 calc R . .
C23G C 1.27012(17) -0.12539(18) -0.19051(16) 0.0309(6) Uani 1 1 d . . .
C24G C 1.2406(2) -0.0593(2) -0.17306(17) 0.0374(7) Uani 1 1 d . . .
H24G H 1.2157 -0.0430 -0.2094 0.045 Uiso 1 1 calc R . .
C25G C 1.2485(2) -0.0179(2) -0.10135(18) 0.0398(8) Uani 1 1 d . . .
H25G H 1.2293 0.0269 -0.0907 0.048 Uiso 1 1 calc R . .
C26G C 1.2625(2) -0.1729(2) -0.26774(18) 0.0483(9) Uani 1 1 d . . .
H2GA H 1.2099 -0.1772 -0.2954 0.073 Uiso 1 1 calc R . .
H2GB H 1.2656 -0.2260 -0.2696 0.073 Uiso 1 1 calc R . .
H2GC H 1.3072 -0.1457 -0.2874 0.073 Uiso 1 1 calc R . .
N31G N 1.2374(2) 0.58203(16) 0.73747(14) 0.0449(7) Uani 1 1 d . . .
C31G C 1.2870(3) 0.6183(2) 0.80162(18) 0.0437(8) Uani 1 1 d . . .
H31G H 1.3424 0.6187 0.8067 0.052 Uiso 1 1 calc R . .
C32G C 1.2599(2) 0.65602(19) 0.86209(17) 0.0393(8) Uani 1 1 d . . .
H32G H 1.2967 0.6807 0.9063 0.047 Uiso 1 1 calc R . .
C33G C 1.1781(2) 0.65622(18) 0.85552(16) 0.0349(7) Uani 1 1 d . . .
C34G C 1.1254(2) 0.6153(2) 0.78972(17) 0.0417(8) Uani 1 1 d . . .
H34G H 1.0691 0.6119 0.7837 0.050 Uiso 1 1 calc R . .
C35G C 1.1572(3) 0.5794(2) 0.73290(18) 0.0462(9) Uani 1 1 d . . .
H35G H 1.1209 0.5518 0.6888 0.055 Uiso 1 1 calc R . .
C36G C 1.1477(3) 0.7026(2) 0.91747(19) 0.0486(9) Uani 1 1 d . . .
H3GA H 1.1424 0.7515 0.9087 0.073 Uiso 1 1 calc R . .
H3GB H 1.1870 0.7156 0.9616 0.073 Uiso 1 1 calc R . .
H3GC H 1.0943 0.6700 0.9214 0.073 Uiso 1 1 calc R . .
N41G N 1.5022(3) 0.0582(4) -0.1338(4) 0.1151(19) Uani 1 1 d . . .
C41G C 1.5146(3) 0.0151(4) -0.0962(3) 0.0719(13) Uani 1 1 d . . .
H41G H 1.5266 0.0414 -0.0469 0.086 Uiso 1 1 calc R . .
C42G C 1.5143(3) -0.0678(5) -0.1134(3) 0.099(2) Uani 1 1 d . . .
H42G H 1.5260 -0.0932 -0.0791 0.119 Uiso 1 1 calc R . .
C43G C 1.4928(2) -0.1079(4) -0.1934(3) 0.0769(16) Uani 1 1 d . . .
C44G C 1.4803(2) -0.0594(3) -0.2337(2) 0.0636(12) Uani 1 1 d . . .
H44G H 1.4673 -0.0791 -0.2838 0.076 Uiso 1 1 calc R . .
C45G C 1.4871(3) 0.0188(4) -0.1997(4) 0.108(2) Uani 1 1 d . . .
H45G H 1.4792 0.0488 -0.2311 0.130 Uiso 1 1 calc R . .
C46G C 1.4872(3) -0.1905(5) -0.2262(4) 0.097(2) Uani 1 1 d . . .
H4GA H 1.4602 -0.2068 -0.2761 0.145 Uiso 1 1 calc R . .
H4GB H 1.4553 -0.2242 -0.2016 0.145 Uiso 1 1 calc R . .
H4GC H 1.5423 -0.1959 -0.2231 0.145 Uiso 1 1 calc R . .
N51G N 0.7162(2) 0.2429(2) 0.89486(16) 0.0548(9) Uani 1 1 d . . .
C51G C 0.7419(2) 0.1768(2) 0.88974(17) 0.0450(8) Uani 1 1 d . . .
H51G H 0.7020 0.1272 0.8825 0.054 Uiso 1 1 calc R . .
C52G C 0.8241(2) 0.17964(19) 0.89470(16) 0.0367(7) Uani 1 1 d . . .
H52G H 0.8387 0.1326 0.8913 0.044 Uiso 1 1 calc R . .
C53G C 0.8860(2) 0.25257(18) 0.90474(15) 0.0361(7) Uani 1 1 d . . .
C54G C 0.8585(3) 0.3197(2) 0.90691(17) 0.0445(9) Uani 1 1 d . . .
H54G H 0.8967 0.3695 0.9113 0.053 Uiso 1 1 calc R . .
C55G C 0.7762(3) 0.3127(2) 0.90261(19) 0.0519(10) Uani 1 1 d . . .
H55G H 0.7602 0.3589 0.9052 0.062 Uiso 1 1 calc R . .
C56G C 0.9763(2) 0.2598(2) 0.91568(19) 0.0435(8) Uani 1 1 d . . .
H5GA H 1.0069 0.3082 0.9062 0.065 Uiso 1 1 calc R . .
H5GB H 0.9845 0.2138 0.8833 0.065 Uiso 1 1 calc R . .
H5GC H 0.9958 0.2622 0.9646 0.065 Uiso 1 1 calc R . .
N61G N 1.4028(4) 0.4995(4) 0.9175(3) 0.0986(16) Uiso 0.93 1 d P . .
C61G C 1.3990(6) 0.4285(6) 0.9340(5) 0.063(2) Uiso 0.50 1 d P . .
C62G C 1.4634(3) 0.4333(3) 0.9957(3) 0.0786(14) Uiso 1 1 d . . .
C63G C 1.5289(6) 0.4921(5) 1.0174(5) 0.061(2) Uiso 0.50 1 d P . .
O1G O 1.5595(3) 0.2182(4) -0.0624(2) 0.137(2) Uani 1 1 d . . .
C65G C 1.4712(8) 0.5592(7) 0.9457(7) 0.087(3) Uiso 0.50 1 d P . .
O2G O 1.4617(2) -0.2611(4) -0.0742(2) 0.137(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_publ_flag
C2 C1 C6 116.0(2) . . ?
C2 C1 C91 120.2(2) . . ?
C6 C1 C91 123.8(2) . . ?
C3 C2 C1 123.3(2) . . ?
C3 C2 O7 119.9(2) . . ?
C1 C2 O7 116.8(2) . . ?
C2 C3 C4 117.2(2) . . ?
C5 C4 C3 123.5(2) . . ?
C5 C4 O18 117.7(2) . . ?
C3 C4 O18 118.8(2) . . ?
C4 C5 C6 116.2(2) . . ?
C4 C5 C29 120.7(2) . . ?
C6 C5 C29 123.1(2) . . ?
C1 C6 C5 123.7(2) . . ?
C2 O7 S9 118.65(16) . . ?
O8 S9 O10 119.66(13) . . ?
O8 S9 O7 103.44(12) . . ?
O10 S9 O7 108.73(12) . . ?
O8 S9 C11 110.29(14) . . ?
O10 S9 C11 109.12(15) . . ?
O7 S9 C11 104.41(12) . . ?
C12 C11 C16 121.0(3) . . ?
C12 C11 S9 119.6(2) . . ?
C16 C11 S9 119.4(3) . . ?
C11 C12 C13 118.8(3) . . ?
C14 C13 C12 121.8(4) . . ?
C13 C14 C15 117.9(3) . . ?
C13 C14 C17 121.1(4) . . ?
C15 C14 C17 121.0(4) . . ?
C16 C15 C14 121.6(3) . . ?
C15 C16 C11 118.8(3) . . ?
C4 O18 S20 115.25(15) . . ?
O21 S20 O19 118.49(18) . . ?
O21 S20 O18 108.65(14) . . ?
O19 S20 O18 107.51(13) . . ?
O21 S20 C22 109.89(14) . . ?
O19 S20 C22 110.62(14) . . ?
O18 S20 C22 100.03(11) . . ?
C23 C22 C27 121.1(3) . . ?
C23 C22 S20 119.0(2) . . ?
C27 C22 S20 119.7(2) . . ?
C24 C23 C22 118.5(3) . . ?
C23 C24 C25 121.7(3) . . ?
C26 C25 C24 118.6(2) . . ?
C26 C25 C28 120.9(3) . . ?
C24 C25 C28 120.5(3) . . ?
C27 C26 C25 120.7(3) . . ?
C26 C27 C22 119.4(3) . . ?
C5 C29 C35 112.3(2) . . ?
C5 C29 C30 113.7(2) . . ?
C35 C29 C30 111.3(2) . . ?
C31 C30 C29 114.5(2) . . ?
C30 C31 C32 114.9(3) . . ?
C33A C32 C33B 86.3(7) . . ?
C33A C32 C31 113.3(7) . . ?
C33B C32 C31 117.4(4) . . ?
C36 C35 C40 117.4(2) . . ?
C36 C35 C29 119.1(2) . . ?
C40 C35 C29 123.4(2) . . ?
O41 C36 C37 121.1(2) . . ?
O41 C36 C35 118.2(2) . . ?
C37 C36 C35 120.7(2) . . ?
C38 C37 C36 120.4(2) . . ?
O42 C38 C37 121.3(2) . . ?
O42 C38 C39 118.2(2) . . ?
C37 C38 C39 120.6(2) . . ?
C40 C39 C38 117.6(2) . . ?
C40 C39 C43 124.1(2) . . ?
C38 C39 C43 118.1(2) . . ?
C39 C40 C35 123.2(2) . . ?
C49 C43 C39 112.7(2) . . ?
C49 C43 C44 114.8(2) . . ?
C39 C43 C44 110.2(2) . . ?
C45 C44 C43 115.0(2) . . ?
C44 C45 C46 112.9(2) . . ?
C47 C46 C45 113.4(3) . . ?
C46 C47 C48 113.5(4) . . ?
C50 C49 C54 116.4(2) . . ?
C50 C49 C43 119.5(2) . . ?
C54 C49 C43 124.1(2) . . ?
C51 C50 C49 123.2(2) . . ?
C51 C50 O55 119.6(2) . . ?
C49 C50 O55 117.2(2) . . ?
C50 C51 C52 117.6(2) . . ?
C51 C52 C53 123.2(2) . . ?
C51 C52 O66 118.4(2) . . ?
C53 C52 O66 118.4(2) . . ?
C52 C53 C54 116.0(2) . . ?
C52 C53 C77 120.5(2) . . ?
C54 C53 C77 123.5(2) . . ?
C49 C54 C53 123.6(2) . . ?
C50 O55 S57 117.53(15) . . ?
O56 S57 O58 119.20(13) . . ?
O56 S57 O55 107.13(11) . . ?
O58 S57 O55 108.24(11) . . ?
O56 S57 C59 110.26(12) . . ?
O58 S57 C59 110.07(12) . . ?
O55 S57 C59 100.17(11) . . ?
C60 C59 C64 121.6(2) . . ?
C60 C59 S57 119.7(2) . . ?
C64 C59 S57 118.6(2) . . ?
C59 C60 C61 118.1(3) . . ?
C62 C61 C60 121.4(3) . . ?
C61 C62 C63 119.1(3) . . ?
C61 C62 C65 121.3(3) . . ?
C63 C62 C65 119.6(3) . . ?
C64 C63 C62 120.9(3) . . ?
C63 C64 C59 118.9(3) . . ?
C52 O66 S68 115.41(14) . . ?
O67 S68 O69 118.09(13) . . ?
O67 S68 O66 107.66(11) . . ?
O69 S68 O66 109.30(11) . . ?
O67 S68 C70 110.23(12) . . ?
O69 S68 C70 109.57(12) . . ?
O66 S68 C70 100.52(10) . . ?
C75 C70 C71 120.8(2) . . ?
C75 C70 S68 121.33(19) . . ?
C71 C70 S68 117.3(2) . . ?
C72 C71 C70 119.3(2) . . ?
C71 C72 C73 121.2(2) . . ?
C72 C73 C74 118.4(2) . . ?
C72 C73 C76 121.4(2) . . ?
C74 C73 C76 120.2(2) . . ?
C75 C74 C73 121.4(2) . . ?
C70 C75 C74 118.8(2) . . ?
C53 C77 C83 112.9(2) . . ?
C53 C77 C78 113.8(2) . . ?
C83 C77 C78 109.9(2) . . ?
C79 C78 C77 114.0(2) . . ?
C80A C79 C78 114.7(3) . . ?
C80A C79 C80B 26.0(5) . . ?
C78 C79 C80B 99.4(5) . . ?
C81A C82 C81B 32.9(7) . . ?
C88 C83 C84 117.3(2) . . ?
C88 C83 C77 123.3(2) . . ?
C84 C83 C77 119.2(2) . . ?
O89 C84 C85 121.3(2) . . ?
O89 C84 C83 117.8(2) . . ?
C85 C84 C83 120.8(2) . . ?
C86 C85 C84 120.3(2) . . ?
O90 C86 C85 121.4(2) . . ?
O90 C86 C87 118.1(2) . . ?
C85 C86 C87 120.5(2) . . ?
C88 C87 C86 117.7(2) . . ?
C88 C87 C91 124.1(2) . . ?
C86 C87 C91 118.1(2) . . ?
C87 C88 C83 123.3(2) . . ?
C1 C91 C87 112.1(2) . . ?
C1 C91 C92 113.6(2) . . ?
C87 C91 C92 111.4(2) . . ?
C93 C92 C91 112.7(2) . . ?
C92 C93 C94A 111.4(3) . . ?
C92 C93 C94B 113.1(6) . . ?
C94A C93 C94B 27.4(6) . . ?
C96B C95A C96A 86.4(12) . . ?
C96B C95A C94A 137.8(12) . . ?
C96A C95A C94A 112.6(4) . . ?
C96B C95A C94B 141.8(13) . . ?
C96A C95A C94B 86.4(7) . . ?
C94A C95A C94B 26.2(6) . . ?
C32 C33A C34A 109.9(14) . . ?
C32 C33A C33B 48.5(5) . . ?
C34A C33A C33B 79.1(12) . . ?
C80B C80A C81B 92.2(15) . . ?
C80B C80A C79 93.0(12) . . ?
C81B C80A C79 127.3(10) . . ?
C80B C80A C81A 127.2(12) . . ?
C81B C80A C81A 35.1(9) . . ?
C79 C80A C81A 114.5(4) . . ?
C81B C81A C80A 54.4(14) . . ?
C81B C81A C82 75.8(14) . . ?
C80A C81A C82 111.6(4) . . ?
C94B C94A C95A 88.7(14) . . ?
C94B C94A C93 77.2(14) . . ?
C95A C94A C93 112.7(3) . . ?
C95A C96A C96B 34.5(6) . . ?
C32 C33B C34B 111.4(6) . . ?
C32 C33B C33A 45.2(5) . . ?
C34B C33B C33A 82.6(6) . . ?
C80A C80B C81B 57.0(13) . . ?
C80A C80B C79 60.9(11) . . ?
C81B C80B C79 100.5(12) . . ?
C81A C81B C80A 90.4(17) . . ?
C81A C81B C80B 121(2) . . ?
C80A C81B C80B 30.8(7) . . ?
C81A C81B C82 71.3(14) . . ?
C80A C81B C82 128.0(15) . . ?
C80B C81B C82 136.0(15) . . ?
C94A C94B C93 75.4(14) . . ?
C94A C94B C95A 65.1(13) . . ?
C93 C94B C95A 104.2(10) . . ?
C95A C96B C96A 59.0(10) . . ?
C1G N1G C5G 117.0(3) . . ?
N1G C1G C2G 123.3(3) . . ?
C3G C2G C1G 119.8(4) . . ?
C4G C3G C2G 116.9(3) . . ?
C4G C3G C6G 121.8(4) . . ?
C2G C3G C6G 121.4(4) . . ?
C3G C4G C5G 119.9(3) . . ?
N1G C5G C4G 123.1(4) . . ?
C11G N11G C15G 116.2(3) . . ?
N11G C11G C12G 124.1(3) . . ?
C13G C12G C11G 119.5(3) . . ?
C14G C13G C12G 116.8(3) . . ?
C14G C13G C16G 121.1(3) . . ?
C12G C13G C16G 122.1(3) . . ?
C13G C14G C15G 119.9(3) . . ?
N11G C15G C14G 123.5(3) . . ?
C25G N21G C21G 117.1(3) . . ?
N21G C21G C22G 122.8(3) . . ?
C21G C22G C23G 120.4(3) . . ?
C22G C23G C24G 116.7(3) . . ?
C22G C23G C26G 121.7(3) . . ?
C24G C23G C26G 121.6(3) . . ?
C25G C24G C23G 119.6(3) . . ?
N21G C25G C24G 123.4(3) . . ?
C31G N31G C35G 116.9(3) . . ?
N31G C31G C32G 123.0(4) . . ?
C33G C32G C31G 119.3(3) . . ?
C34G C33G C32G 117.9(3) . . ?
C34G C33G C36G 120.8(3) . . ?
C32G C33G C36G 121.3(3) . . ?
C33G C34G C35G 119.0(4) . . ?
N31G C35G C34G 123.8(3) . . ?
C41G N41G C45G 109.8(8) . . ?
N41G C41G C42G 132.8(6) . . ?
C41G C42G C43G 111.6(5) . . ?
C44G C43G C46G 121.4(5) . . ?
C44G C43G C42G 114.7(6) . . ?
C46G C43G C42G 124.0(6) . . ?
C43G C44G C45G 118.9(6) . . ?
N41G C45G C44G 132.2(8) . . ?
C55G N51G C51G 116.0(3) . . ?
N51G C51G C52G 123.1(4) . . ?
C51G C52G C53G 120.4(3) . . ?
C52G C53G C54G 116.0(3) . . ?
C52G C53G C56G 122.4(3) . . ?
C54G C53G C56G 121.5(3) . . ?
C55G C54G C53G 120.3(4) . . ?
N51G C55G C54G 124.0(3) . . ?
C65G N61G C61G 116.6(8) . . ?
C65G N61G C63G 53.2(6) . 2_867 ?
C61G N61G C63G 65.4(6) . 2_867 ?
N61G C61G C62G 116.6(7) . . ?
N61G C61G C63G 62.9(5) . 2_867 ?
C62G C61G C63G 53.7(5) . 2_867 ?
C63G C62G C63G 56.4(7) . 2_867 ?
C63G C62G C65G 57.2(6) . 2_867 ?
C63G C62G C65G 111.0(8) 2_867 2_867 ?
C63G C62G C61G 120.2(7) . . ?
C63G C62G C61G 66.8(6) 2_867 . ?
C65G C62G C61G 177.2(8) 2_867 . ?
C62G C63G C63G 67.7(8) . 2_867 ?
C62G C63G C65G 69.0(8) . 2_867 ?
C63G C63G C65G 132.6(13) 2_867 2_867 ?
C62G C63G C62G 123.6(7) . 2_867 ?
C63G C63G C62G 55.9(7) 2_867 2_867 ?
C65G C63G C62G 158.4(10) 2_867 2_867 ?
C62G C63G N61G 122.0(7) . 2_867 ?
C63G C63G N61G 158.2(12) 2_867 2_867 ?
C65G C63G N61G 53.0(6) 2_867 2_867 ?
C62G C63G N61G 111.2(7) 2_867 2_867 ?
C62G C63G C61G 163.1(8) . 2_867 ?
C63G C63G C61G 112.8(11) 2_867 2_867 ?
C65G C63G C61G 103.1(9) 2_867 2_867 ?
C62G C63G C61G 59.5(6) 2_867 2_867 ?
N61G C63G C61G 51.7(5) 2_867 2_867 ?
N61G C65G C63G 73.8(8) . 2_867 ?
N61G C65G C62G 127.5(10) . 2_867 ?
C63G C65G C62G 53.8(6) 2_867 2_867 ?
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
C1 C2 1.393(4) . ?
C1 C6 1.396(3) . ?
C1 C91 1.515(3) . ?
C2 C3 1.383(4) . ?
C2 O7 1.418(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.384(4) . ?
C4 O18 1.426(3) . ?
C5 C6 1.398(4) . ?
C5 C29 1.519(3) . ?
O7 S9 1.6030(19) . ?
O8 S9 1.426(2) . ?
S9 O10 1.428(2) . ?
S9 C11 1.756(3) . ?
C11 C12 1.379(5) . ?
C11 C16 1.394(4) . ?
C12 C13 1.393(5) . ?
C13 C14 1.387(6) . ?
C14 C15 1.392(6) . ?
C14 C17 1.498(5) . ?
C15 C16 1.388(5) . ?
O18 S20 1.6028(19) . ?
O19 S20 1.426(3) . ?
S20 O21 1.418(3) . ?
S20 C22 1.745(3) . ?
C22 C23 1.386(4) . ?
C22 C27 1.390(4) . ?
C23 C24 1.384(4) . ?
C24 C25 1.394(4) . ?
C25 C26 1.389(4) . ?
C25 C28 1.501(4) . ?
C26 C27 1.387(4) . ?
C29 C35 1.519(4) . ?
C29 C30 1.544(4) . ?
C30 C31 1.528(4) . ?
C31 C32 1.532(5) . ?
C32 C33A 1.387(15) . ?
C32 C33B 1.462(8) . ?
C35 C36 1.399(3) . ?
C35 C40 1.399(4) . ?
C36 O41 1.371(3) . ?
C36 C37 1.393(4) . ?
C37 C38 1.387(4) . ?
C38 O42 1.365(3) . ?
C38 C39 1.404(3) . ?
C39 C40 1.393(4) . ?
C39 C43 1.524(3) . ?
C43 C49 1.524(3) . ?
C43 C44 1.534(4) . ?
C44 C45 1.520(4) . ?
C45 C46 1.525(4) . ?
C46 C47 1.514(5) . ?
C47 C48 1.521(6) . ?
C49 C50 1.386(3) . ?
C49 C54 1.396(3) . ?
C50 C51 1.382(3) . ?
C50 O55 1.414(3) . ?
C51 C52 1.387(3) . ?
C52 C53 1.387(3) . ?
C52 O66 1.427(3) . ?
C53 C54 1.402(3) . ?
C53 C77 1.519(3) . ?
O55 S57 1.6038(18) . ?
O56 S57 1.423(2) . ?
S57 O58 1.426(2) . ?
S57 C59 1.745(2) . ?
C59 C60 1.382(4) . ?
C59 C64 1.387(4) . ?
C60 C61 1.395(4) . ?
C61 C62 1.376(5) . ?
C62 C63 1.387(5) . ?
C62 C65 1.518(4) . ?
C63 C64 1.379(4) . ?
O66 S68 1.6024(18) . ?
O67 S68 1.425(2) . ?
S68 O69 1.426(2) . ?
S68 C70 1.752(2) . ?
C70 C75 1.383(4) . ?
C70 C71 1.394(4) . ?
C71 C72 1.386(4) . ?
C72 C73 1.387(4) . ?
C73 C74 1.396(4) . ?
C73 C76 1.509(3) . ?
C74 C75 1.393(4) . ?
C77 C83 1.520(4) . ?
C77 C78 1.544(4) . ?
C78 C79 1.534(4) . ?
C79 C80A 1.525(5) . ?
C79 C80B 1.742(15) . ?
C82 C81A 1.544(8) . ?
C82 C81B 1.58(2) . ?
C83 C88 1.394(4) . ?
C83 C84 1.404(3) . ?
C84 O89 1.371(3) . ?
C84 C85 1.391(4) . ?
C85 C86 1.389(4) . ?
C86 O90 1.370(3) . ?
C86 C87 1.405(3) . ?
C87 C88 1.391(4) . ?
C87 C91 1.522(4) . ?
C91 C92 1.540(4) . ?
C92 C93 1.528(4) . ?
C93 C94A 1.567(5) . ?
C93 C94B 1.578(18) . ?
C95A C96B 0.985(19) . ?
C95A C96A 1.491(7) . ?
C95A C94A 1.529(6) . ?
C95A C94B 1.686(18) . ?
C33A C34A 1.66(3) . ?
C33A C33B 1.950(16) . ?
C80A C80B 0.766(15) . ?
C80A C81B 1.25(2) . ?
C80A C81A 1.540(7) . ?
C81A C81B 0.89(2) . ?
C94A C94B 0.745(17) . ?
C96A C96B 1.73(2) . ?
C33B C34B 1.558(10) . ?
C80B C81B 1.49(2) . ?
N1G C1G 1.320(5) . ?
N1G C5G 1.330(5) . ?
C1G C2G 1.383(5) . ?
C2G C3G 1.379(5) . ?
C3G C4G 1.369(5) . ?
C3G C6G 1.510(5) . ?
C4G C5G 1.384(5) . ?
N11G C11G 1.322(4) . ?
N11G C15G 1.324(4) . ?
C11G C12G 1.382(4) . ?
C12G C13G 1.373(4) . ?
C13G C14G 1.370(5) . ?
C13G C16G 1.502(4) . ?
C14G C15G 1.385(5) . ?
N21G C25G 1.326(4) . ?
N21G C21G 1.342(4) . ?
C21G C22G 1.374(4) . ?
C22G C23G 1.378(5) . ?
C23G C24G 1.387(4) . ?
C23G C26G 1.505(4) . ?
C24G C25G 1.382(4) . ?
N31G C31G 1.323(5) . ?
N31G C35G 1.338(5) . ?
C31G C32G 1.396(4) . ?
C32G C33G 1.377(5) . ?
C33G C34G 1.377(4) . ?
C33G C36G 1.512(4) . ?
C34G C35G 1.378(5) . ?
N41G C41G 1.231(8) . ?
N41G C45G 1.261(7) . ?
C41G C42G 1.439(9) . ?
C42G C43G 1.502(8) . ?
C43G C44G 1.350(7) . ?
C43G C46G 1.432(9) . ?
C44G C45G 1.360(8) . ?
N51G C55G 1.348(6) . ?
N51G C51G 1.354(5) . ?
C51G C52G 1.370(5) . ?
C52G C53G 1.395(5) . ?
C53G C54G 1.397(4) . ?
C53G C56G 1.484(5) . ?
C54G C55G 1.356(6) . ?
N61G C65G 1.300(13) . ?
N61G C61G 1.377(10) . ?
N61G C63G 1.563(10) 2_867 ?
C61G C62G 1.497(10) . ?
C61G C63G 1.596(13) 2_867 ?
C62G C63G 1.251(10) . ?
C62G C63G 1.399(10) 2_867 ?
C62G C65G 1.448(13) 2_867 ?
C63G C63G 1.259(17) 2_867 ?
C63G C65G 1.304(14) 2_867 ?
C63G C62G 1.399(10) 2_867 ?
C63G N61G 1.563(10) 2_867 ?
C63G C61G 1.596(13) 2_867 ?
C65G C63G 1.304(14) 2_867 ?
C65G C62G 1.448(13) 2_867 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O41 H41 N31G 0.9599(10) 1.825(5) 2.782(3) 174(4) .
O42 H42 N11G 0.9700(10) 1.799(9) 2.760(3) 171(4) .
O89 H89 N21G 0.9699(10) 1.779(10) 2.736(3) 168(4) .
O90 H90 N1G 0.9800(10) 1.683(10) 2.653(3) 170(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.3(4) . . . . ?
C91 C1 C2 C3 -179.2(2) . . . . ?
C6 C1 C2 O7 179.8(2) . . . . ?
C91 C1 C2 O7 0.9(3) . . . . ?
C1 C2 C3 C4 3.5(4) . . . . ?
O7 C2 C3 C4 -176.6(2) . . . . ?
C2 C3 C4 C5 -3.1(4) . . . . ?
C2 C3 C4 O18 176.9(2) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
O18 C4 C5 C6 179.6(2) . . . . ?
C3 C4 C5 C29 179.1(2) . . . . ?
O18 C4 C5 C29 -0.9(3) . . . . ?
C2 C1 C6 C5 -3.5(4) . . . . ?
C91 C1 C6 C5 175.3(2) . . . . ?
C4 C5 C6 C1 3.9(4) . . . . ?
C29 C5 C6 C1 -175.6(2) . . . . ?
C3 C2 O7 S9 61.6(3) . . . . ?
C1 C2 O7 S9 -118.5(2) . . . . ?
C2 O7 S9 O8 163.96(19) . . . . ?
C2 O7 S9 O10 -67.8(2) . . . . ?
C2 O7 S9 C11 48.5(2) . . . . ?
O8 S9 C11 C12 -17.7(3) . . . . ?
O10 S9 C11 C12 -151.0(2) . . . . ?
O7 S9 C11 C12 92.9(3) . . . . ?
O8 S9 C11 C16 162.3(2) . . . . ?
O10 S9 C11 C16 28.9(3) . . . . ?
O7 S9 C11 C16 -87.2(3) . . . . ?
C16 C11 C12 C13 -1.7(5) . . . . ?
S9 C11 C12 C13 178.2(3) . . . . ?
C11 C12 C13 C14 2.4(5) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C12 C13 C14 C17 -178.1(4) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C17 C14 C15 C16 175.9(4) . . . . ?
C14 C15 C16 C11 1.8(5) . . . . ?
C12 C11 C16 C15 -0.3(5) . . . . ?
S9 C11 C16 C15 179.8(3) . . . . ?
C5 C4 O18 S20 115.8(2) . . . . ?
C3 C4 O18 S20 -64.2(3) . . . . ?
C4 O18 S20 O21 82.9(2) . . . . ?
C4 O18 S20 O19 -46.5(2) . . . . ?
C4 O18 S20 C22 -162.02(18) . . . . ?
O21 S20 C22 C23 -179.8(2) . . . . ?
O19 S20 C22 C23 -47.1(3) . . . . ?
O18 S20 C22 C23 66.0(2) . . . . ?
O21 S20 C22 C27 -5.3(3) . . . . ?
O19 S20 C22 C27 127.4(2) . . . . ?
O18 S20 C22 C27 -119.4(2) . . . . ?
C27 C22 C23 C24 0.4(4) . . . . ?
S20 C22 C23 C24 174.9(2) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C23 C24 C25 C28 -179.1(3) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C28 C25 C26 C27 179.8(3) . . . . ?
C25 C26 C27 C22 -0.3(4) . . . . ?
C23 C22 C27 C26 0.2(4) . . . . ?
S20 C22 C27 C26 -174.2(2) . . . . ?
C4 C5 C29 C35 78.5(3) . . . . ?
C6 C5 C29 C35 -102.1(3) . . . . ?
C4 C5 C29 C30 -154.1(2) . . . . ?
C6 C5 C29 C30 25.4(3) . . . . ?
C5 C29 C30 C31 63.6(3) . . . . ?
C35 C29 C30 C31 -168.5(2) . . . . ?
C29 C30 C31 C32 67.0(4) . . . . ?
C30 C31 C32 C33A 162.8(7) . . . . ?
C30 C31 C32 C33B 64.5(5) . . . . ?
C5 C29 C35 C36 -150.7(2) . . . . ?
C30 C29 C35 C36 80.6(3) . . . . ?
C5 C29 C35 C40 30.9(4) . . . . ?
C30 C29 C35 C40 -97.9(3) . . . . ?
C40 C35 C36 O41 177.4(2) . . . . ?
C29 C35 C36 O41 -1.1(4) . . . . ?
C40 C35 C36 C37 -2.5(4) . . . . ?
C29 C35 C36 C37 179.0(2) . . . . ?
O41 C36 C37 C38 -177.2(3) . . . . ?
C35 C36 C37 C38 2.6(4) . . . . ?
C36 C37 C38 O42 178.3(3) . . . . ?
C36 C37 C38 C39 -1.1(4) . . . . ?
O42 C38 C39 C40 -179.8(2) . . . . ?
C37 C38 C39 C40 -0.4(4) . . . . ?
O42 C38 C39 C43 -4.9(4) . . . . ?
C37 C38 C39 C43 174.5(2) . . . . ?
C38 C39 C40 C35 0.5(4) . . . . ?
C43 C39 C40 C35 -174.1(2) . . . . ?
C36 C35 C40 C39 0.9(4) . . . . ?
C29 C35 C40 C39 179.4(2) . . . . ?
C40 C39 C43 C49 -36.4(3) . . . . ?
C38 C39 C43 C49 149.1(2) . . . . ?
C40 C39 C43 C44 93.3(3) . . . . ?
C38 C39 C43 C44 -81.2(3) . . . . ?
C49 C43 C44 C45 -67.2(3) . . . . ?
C39 C43 C44 C45 164.2(2) . . . . ?
C43 C44 C45 C46 -172.3(2) . . . . ?
C44 C45 C46 C47 173.3(3) . . . . ?
C45 C46 C47 C48 -176.3(3) . . . . ?
C39 C43 C49 C50 -78.5(3) . . . . ?
C44 C43 C49 C50 154.3(2) . . . . ?
C39 C43 C49 C54 103.2(3) . . . . ?
C44 C43 C49 C54 -24.0(3) . . . . ?
C54 C49 C50 C51 0.4(4) . . . . ?
C43 C49 C50 C51 -178.0(2) . . . . ?
C54 C49 C50 O55 -178.8(2) . . . . ?
C43 C49 C50 O55 2.8(3) . . . . ?
C49 C50 C51 C52 2.2(4) . . . . ?
O55 C50 C51 C52 -178.6(2) . . . . ?
C50 C51 C52 C53 -2.7(4) . . . . ?
C50 C51 C52 O66 178.7(2) . . . . ?
C51 C52 C53 C54 0.4(4) . . . . ?
O66 C52 C53 C54 179.1(2) . . . . ?
C51 C52 C53 C77 179.3(2) . . . . ?
O66 C52 C53 C77 -2.1(3) . . . . ?
C50 C49 C54 C53 -2.9(4) . . . . ?
C43 C49 C54 C53 175.5(2) . . . . ?
C52 C53 C54 C49 2.4(4) . . . . ?
C77 C53 C54 C49 -176.4(2) . . . . ?
C51 C50 O55 S57 55.5(3) . . . . ?
C49 C50 O55 S57 -125.3(2) . . . . ?
C50 O55 S57 O56 -94.34(19) . . . . ?
C50 O55 S57 O58 35.4(2) . . . . ?
C50 O55 S57 C59 150.61(18) . . . . ?
O56 S57 C59 C60 -25.1(3) . . . . ?
O58 S57 C59 C60 -158.6(2) . . . . ?
O55 S57 C59 C60 87.5(2) . . . . ?
O56 S57 C59 C64 151.9(2) . . . . ?
O58 S57 C59 C64 18.3(3) . . . . ?
O55 S57 C59 C64 -95.5(2) . . . . ?
C64 C59 C60 C61 0.1(4) . . . . ?
S57 C59 C60 C61 177.0(2) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C60 C61 C62 C63 0.1(5) . . . . ?
C60 C61 C62 C65 -179.8(3) . . . . ?
C61 C62 C63 C64 0.0(5) . . . . ?
C65 C62 C63 C64 180.0(3) . . . . ?
C62 C63 C64 C59 -0.1(5) . . . . ?
C60 C59 C64 C63 0.1(4) . . . . ?
S57 C59 C64 C63 -176.9(2) . . . . ?
C51 C52 O66 S68 -62.0(3) . . . . ?
C53 C52 O66 S68 119.3(2) . . . . ?
C52 O66 S68 O67 -49.56(19) . . . . ?
C52 O66 S68 O69 79.87(18) . . . . ?
C52 O66 S68 C70 -164.91(17) . . . . ?
O67 S68 C70 C75 -72.9(2) . . . . ?
O69 S68 C70 C75 155.5(2) . . . . ?
O66 S68 C70 C75 40.5(2) . . . . ?
O67 S68 C70 C71 98.7(2) . . . . ?
O69 S68 C70 C71 -32.9(2) . . . . ?
O66 S68 C70 C71 -147.9(2) . . . . ?
C75 C70 C71 C72 3.0(4) . . . . ?
S68 C70 C71 C72 -168.7(2) . . . . ?
C70 C71 C72 C73 -0.6(4) . . . . ?
C71 C72 C73 C74 -2.1(4) . . . . ?
C71 C72 C73 C76 176.8(2) . . . . ?
C72 C73 C74 C75 2.6(4) . . . . ?
C76 C73 C74 C75 -176.4(2) . . . . ?
C71 C70 C75 C74 -2.5(4) . . . . ?
S68 C70 C75 C74 168.8(2) . . . . ?
C73 C74 C75 C70 -0.3(4) . . . . ?
C52 C53 C77 C83 79.9(3) . . . . ?
C54 C53 C77 C83 -101.3(3) . . . . ?
C52 C53 C77 C78 -153.9(2) . . . . ?
C54 C53 C77 C78 24.9(3) . . . . ?
C53 C77 C78 C79 66.8(3) . . . . ?
C83 C77 C78 C79 -165.4(2) . . . . ?
C77 C78 C79 C80A -178.5(3) . . . . ?
C77 C78 C79 C80B -156.4(5) . . . . ?
C53 C77 C83 C88 35.0(3) . . . . ?
C78 C77 C83 C88 -93.3(3) . . . . ?
C53 C77 C83 C84 -150.6(2) . . . . ?
C78 C77 C83 C84 81.1(3) . . . . ?
C88 C83 C84 O89 177.5(2) . . . . ?
C77 C83 C84 O89 2.8(4) . . . . ?
C88 C83 C84 C85 -1.7(4) . . . . ?
C77 C83 C84 C85 -176.4(2) . . . . ?
O89 C84 C85 C86 -177.2(2) . . . . ?
C83 C84 C85 C86 2.0(4) . . . . ?
C84 C85 C86 O90 176.5(3) . . . . ?
C84 C85 C86 C87 -0.8(4) . . . . ?
O90 C86 C87 C88 -178.0(2) . . . . ?
C85 C86 C87 C88 -0.7(4) . . . . ?
O90 C86 C87 C91 0.1(4) . . . . ?
C85 C86 C87 C91 177.5(2) . . . . ?
C86 C87 C88 C83 0.9(4) . . . . ?
C91 C87 C88 C83 -177.1(2) . . . . ?
C84 C83 C88 C87 0.2(4) . . . . ?
C77 C83 C88 C87 174.7(2) . . . . ?
C2 C1 C91 C87 -76.2(3) . . . . ?
C6 C1 C91 C87 105.0(3) . . . . ?
C2 C1 C91 C92 156.4(2) . . . . ?
C6 C1 C91 C92 -22.4(4) . . . . ?
C88 C87 C91 C1 -33.4(3) . . . . ?
C86 C87 C91 C1 148.6(2) . . . . ?
C88 C87 C91 C92 95.1(3) . . . . ?
C86 C87 C91 C92 -82.9(3) . . . . ?
C1 C91 C92 C93 -65.4(3) . . . . ?
C87 C91 C92 C93 166.9(2) . . . . ?
C91 C92 C93 C94A 157.2(3) . . . . ?
C91 C92 C93 C94B -173.2(8) . . . . ?
C33B C32 C33A C34A -53.8(14) . . . . ?
C31 C32 C33A C34A -172.1(12) . . . . ?
C31 C32 C33A C33B -118.3(6) . . . . ?
C78 C79 C80A C80B 57.9(12) . . . . ?
C78 C79 C80A C81B 152.9(13) . . . . ?
C80B C79 C80A C81B 95.1(18) . . . . ?
C78 C79 C80A C81A -168.5(3) . . . . ?
C80B C79 C80A C81A 133.6(13) . . . . ?
C80B C80A C81A C81B -6(2) . . . . ?
C79 C80A C81A C81B -120.5(17) . . . . ?
C80B C80A C81A C82 -58.3(16) . . . . ?
C81B C80A C81A C82 -52.6(16) . . . . ?
C79 C80A C81A C82 -173.1(4) . . . . ?
C81B C82 C81A C80A 41.8(14) . . . . ?
C96B C95A C94A C94B 114(2) . . . . ?
C96A C95A C94A C94B 3.2(15) . . . . ?
C96B C95A C94A C93 38.7(18) . . . . ?
C96A C95A C94A C93 -72.3(5) . . . . ?
C94B C95A C94A C93 -75.5(14) . . . . ?
C92 C93 C94A C94B 99.1(14) . . . . ?
C92 C93 C94A C95A -177.8(3) . . . . ?
C94B C93 C94A C95A 83.1(14) . . . . ?
C94A C95A C96A C96B 141.1(13) . . . . ?
C94B C95A C96A C96B 142.5(13) . . . . ?
C33A C32 C33B C34B -54.1(8) . . . . ?
C31 C32 C33B C34B 60.3(7) . . . . ?
C31 C32 C33B C33A 114.4(8) . . . . ?
C34A C33A C33B C32 129.4(13) . . . . ?
C32 C33A C33B C34B 130.5(7) . . . . ?
C34A C33A C33B C34B -100.1(12) . . . . ?
C79 C80A C80B C81B 127.5(10) . . . . ?
C81A C80A C80B C81B 3.3(13) . . . . ?
C81B C80A C80B C79 -127.5(10) . . . . ?
C81A C80A C80B C79 -124.2(11) . . . . ?
C78 C79 C80B C80A -128.8(11) . . . . ?
C80A C79 C80B C81B -42.6(11) . . . . ?
C78 C79 C80B C81B -171.3(10) . . . . ?
C82 C81A C81B C80A 130.4(12) . . . . ?
C80A C81A C81B C80B 2.7(11) . . . . ?
C82 C81A C81B C80B 133(2) . . . . ?
C80A C81A C81B C82 -130.4(12) . . . . ?
C80B C80A C81B C81A 175.4(18) . . . . ?
C79 C80A C81B C81A 79.9(17) . . . . ?
C79 C80A C81B C80B -95.5(15) . . . . ?
C81A C80A C81B C80B -175.4(18) . . . . ?
C80B C80A C81B C82 -118(2) . . . . ?
C79 C80A C81B C82 146.3(13) . . . . ?
C81A C80A C81B C82 66.4(18) . . . . ?
C80A C80B C81B C81A -5(2) . . . . ?
C79 C80B C81B C81A 39(2) . . . . ?
C79 C80B C81B C80A 44.8(10) . . . . ?
C80A C80B C81B C82 90(2) . . . . ?
C79 C80B C81B C82 134.5(19) . . . . ?
C81A C82 C81B C80A -75(2) . . . . ?
C81A C82 C81B C80B -116(3) . . . . ?
C95A C94A C94B C93 -113.6(4) . . . . ?
C93 C94A C94B C95A 113.6(4) . . . . ?
C92 C93 C94B C94A -92.3(13) . . . . ?
C92 C93 C94B C95A -151.3(6) . . . . ?
C94A C93 C94B C95A -59.0(12) . . . . ?
C96B C95A C94B C94A -97(2) . . . . ?
C96A C95A C94B C94A -177.1(13) . . . . ?
C96B C95A C94B C93 -31(3) . . . . ?
C96A C95A C94B C93 -110.9(9) . . . . ?
C94A C95A C94B C93 66.2(13) . . . . ?
C94A C95A C96B C96A -120.3(14) . . . . ?
C94B C95A C96B C96A -79.6(19) . . . . ?
C5G N1G C1G C2G 1.3(5) . . . . ?
N1G C1G C2G C3G -0.3(5) . . . . ?
C1G C2G C3G C4G -1.0(5) . . . . ?
C1G C2G C3G C6G 178.8(3) . . . . ?
C2G C3G C4G C5G 1.4(5) . . . . ?
C6G C3G C4G C5G -178.4(4) . . . . ?
C1G N1G C5G C4G -0.8(6) . . . . ?
C3G C4G C5G N1G -0.6(6) . . . . ?
C15G N11G C11G C12G 0.1(5) . . . . ?
N11G C11G C12G C13G -0.4(5) . . . . ?
C11G C12G C13G C14G 0.5(5) . . . . ?
C11G C12G C13G C16G -179.3(3) . . . . ?
C12G C13G C14G C15G -0.4(6) . . . . ?
C16G C13G C14G C15G 179.5(4) . . . . ?
C11G N11G C15G C14G 0.1(6) . . . . ?
C13G C14G C15G N11G 0.1(7) . . . . ?
C25G N21G C21G C22G 0.3(5) . . . . ?
N21G C21G C22G C23G -1.7(5) . . . . ?
C21G C22G C23G C24G 1.6(4) . . . . ?
C21G C22G C23G C26G -178.2(3) . . . . ?
C22G C23G C24G C25G -0.3(5) . . . . ?
C26G C23G C24G C25G 179.6(3) . . . . ?
C21G N21G C25G C24G 1.2(5) . . . . ?
C23G C24G C25G N21G -1.2(5) . . . . ?
C35G N31G C31G C32G -2.9(5) . . . . ?
N31G C31G C32G C33G -0.2(5) . . . . ?
C31G C32G C33G C34G 3.2(5) . . . . ?
C31G C32G C33G C36G -174.4(3) . . . . ?
C32G C33G C34G C35G -2.9(5) . . . . ?
C36G C33G C34G C35G 174.7(3) . . . . ?
C31G N31G C35G C34G 3.2(5) . . . . ?
C33G C34G C35G N31G -0.2(5) . . . . ?
C45G N41G C41G C42G -0.6(9) . . . . ?
N41G C41G C42G C43G -1.3(8) . . . . ?
C41G C42G C43G C44G 1.7(5) . . . . ?
C41G C42G C43G C46G -179.5(4) . . . . ?
C46G C43G C44G C45G -179.4(4) . . . . ?
C42G C43G C44G C45G -0.7(6) . . . . ?
C41G N41G C45G C44G 2.2(9) . . . . ?
C43G C44G C45G N41G -1.7(8) . . . . ?
C55G N51G C51G C52G 2.4(5) . . . . ?
N51G C51G C52G C53G -0.7(5) . . . . ?
C51G C52G C53G C54G -2.0(4) . . . . ?
C51G C52G C53G C56G 175.5(3) . . . . ?
C52G C53G C54G C55G 2.9(4) . . . . ?
C56G C53G C54G C55G -174.6(3) . . . . ?
C51G N51G C55G C54G -1.4(5) . . . . ?
C53G C54G C55G N51G -1.2(5) . . . . ?
C65G N61G C61G C62G 14.5(11) . . . . ?
C63G N61G C61G C62G -0.3(6) 2_867 . . . ?
C65G N61G C61G C63G 14.8(8) . . . 2_867 ?
N61G C61G C62G C63G -18.5(11) . . . . ?
C63G C61G C62G C63G -18.9(10) 2_867 . . . ?
N61G C61G C62G C63G 0.4(7) . . . 2_867 ?
N61G C61G C62G C65G -39(16) . . . 2_867 ?
C63G C61G C62G C65G -39(15) 2_867 . . 2_867 ?
C65G C62G C63G C63G -160.2(11) 2_867 . . 2_867 ?
C61G C62G C63G C63G 21.0(11) . . . 2_867 ?
C63G C62G C63G C65G 160.2(11) 2_867 . . 2_867 ?
C61G C62G C63G C65G -178.8(8) . . . 2_867 ?
C63G C62G C63G C62G 0.000(2) 2_867 . . 2_867 ?
C65G C62G C63G C62G -160.2(11) 2_867 . . 2_867 ?
C61G C62G C63G C62G 21.0(11) . . . 2_867 ?
C63G C62G C63G N61G 157.9(14) 2_867 . . 2_867 ?
C65G C62G C63G N61G -2.3(8) 2_867 . . 2_867 ?
C61G C62G C63G N61G 178.9(6) . . . 2_867 ?
C63G C62G C63G C61G 95(3) 2_867 . . 2_867 ?
C65G C62G C63G C61G -65(3) 2_867 . . 2_867 ?
C61G C62G C63G C61G 116(3) . . . 2_867 ?
C61G N61G C65G C63G -16.9(9) . . . 2_867 ?
C61G N61G C65G C62G -14.4(15) . . . 2_867 ?
C63G N61G C65G C62G 2.4(8) 2_867 . . 2_867 ?
