#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203297.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_7203297
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. 4.5(C6 H7 N). 0.5(H2O)'
_chemical_formula_sum            'C103 H120.5 N4.5 O16.5 S4'
_chemical_formula_weight         1813.78
_chemical_melting_point          209.9
_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. 4.5(3-picoline). 0.5(H2O) clathrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.2390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.8472(3)
_cell_length_b                   20.7901(2)
_cell_length_c                   23.3348(2)
_cell_measurement_reflns_used    71620
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.02
_cell_volume                     19344.1(3)
_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      113(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69690
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'clear blocks'
_exptl_crystal_F_000             7728
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         22846
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.898
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1162P)²+55.0502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2447
_reflns_number_gt                14370
_reflns_number_total             22846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601560c.txt
_cod_data_source_block           H.4.5(3PIC).0.5(H2O)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C103 H120.50 N4.50 O16.50 S4'
_cod_database_code               7203297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.12992(7) 1.38160(14) 0.16522(14) 0.0228(6) Uani 1 1 d . . .
C2 C 0.11668(8) 1.44162(15) 0.14104(14) 0.0249(6) Uani 1 1 d . . .
C3 C 0.10549(8) 1.48410(15) 0.17233(15) 0.0283(7) Uani 1 1 d . . .
H3 H 0.0947 1.5232 0.1526 0.034 Uiso 1 1 calc R . .
C4 C 0.11053(8) 1.46769(15) 0.23373(15) 0.0274(7) Uani 1 1 d . . .
C5 C 0.12565(8) 1.41073(14) 0.26357(14) 0.0231(6) Uani 1 1 d . . .
C6 C 0.13415(8) 1.36792(14) 0.22724(14) 0.0242(6) Uani 1 1 d . . .
H6 H 0.1433 1.3274 0.2456 0.029 Uiso 1 1 calc R . .
O7 O 0.11255(6) 1.46019(10) 0.07939(10) 0.0272(5) Uani 1 1 d . . .
O8 O 0.14384(7) 1.47515(12) 0.02037(12) 0.0406(6) Uani 1 1 d . . .
S9 S 0.14201(2) 1.50073(4) 0.07528(4) 0.03028(19) Uani 1 1 d . . .
O10 O 0.17073(6) 1.49930(12) 0.13687(12) 0.0410(6) Uani 1 1 d . . .
C11 C 0.12633(8) 1.57940(16) 0.05824(15) 0.0290(7) Uani 1 1 d . . .
C12 C 0.11258(9) 1.60228(17) -0.00408(16) 0.0346(8) Uani 1 1 d . . .
H12 H 0.1100 1.5746 -0.0384 0.042 Uiso 1 1 calc R . .
C13 C 0.10256(11) 1.66582(19) -0.01608(18) 0.0450(10) Uani 1 1 d . . .
H13 H 0.0934 1.6818 -0.0589 0.054 Uiso 1 1 calc R . .
C14 C 0.10555(11) 1.70637(18) 0.03307(18) 0.0451(9) Uani 1 1 d . . .
C15 C 0.11884(11) 1.68239(19) 0.09535(18) 0.0449(9) Uani 1 1 d . . .
H15 H 0.1208 1.7098 0.1295 0.054 Uiso 1 1 calc R . .
C16 C 0.12926(10) 1.61922(18) 0.10854(17) 0.0399(8) Uani 1 1 d . . .
H16 H 0.1383 1.6032 0.1513 0.048 Uiso 1 1 calc R . .
C17 C 0.09528(17) 1.7761(2) 0.0188(2) 0.0811(19) Uani 1 1 d . . .
H17A H 0.1020 1.7925 -0.0130 0.122 Uiso 1 1 calc R . .
H17B H 0.1063 1.8013 0.0586 0.122 Uiso 1 1 calc R . .
H17C H 0.0709 1.7796 0.0016 0.122 Uiso 1 1 calc R . .
O18 O 0.09678(6) 1.50741(10) 0.26527(11) 0.0327(5) Uani 1 1 d . . .
O19 O 0.10452(9) 1.61262(12) 0.22462(12) 0.0530(8) Uani 1 1 d . . .
S20 S 0.10659(3) 1.58121(4) 0.28076(4) 0.0403(2) Uani 1 1 d . . .
O21 O 0.08578(7) 1.60164(13) 0.30851(12) 0.0478(7) Uani 1 1 d . . .
C22 C 0.14846(10) 1.58014(16) 0.33938(16) 0.0349(8) Uani 1 1 d . . .
C23 C 0.17383(12) 1.5882(2) 0.3220(2) 0.0509(11) Uani 1 1 d . . .
H23 H 0.1687 1.5929 0.2779 0.061 Uiso 1 1 calc R . .
C24 C 0.20668(13) 1.5894(2) 0.3694(2) 0.0555(11) Uani 1 1 d . . .
H24 H 0.2241 1.5949 0.3574 0.067 Uiso 1 1 calc R . .
C25 C 0.21493(10) 1.58287(17) 0.4340(2) 0.0418(9) Uani 1 1 d . . .
C26 C 0.18908(10) 1.57418(17) 0.45026(18) 0.0382(8) Uani 1 1 d . . .
H26 H 0.1942 1.5691 0.4943 0.046 Uiso 1 1 calc R . .
C27 C 0.15589(10) 1.57274(16) 0.40351(16) 0.0342(8) Uani 1 1 d . . .
H27 H 0.1384 1.5668 0.4153 0.041 Uiso 1 1 calc R . .
C28 C 0.25100(12) 1.5849(2) 0.4850(2) 0.0591(12) Uani 1 1 d . . .
H28A H 0.2636 1.5508 0.4767 0.089 Uiso 1 1 calc R . .
H28B H 0.2521 1.5783 0.5275 0.089 Uiso 1 1 calc R . .
H28C H 0.2607 1.6268 0.4838 0.089 Uiso 1 1 calc R . .
C29 C 0.13335(8) 1.39561(14) 0.33266(13) 0.0235(6) Uani 1 1 d . . .
H29 H 0.1224 1.4300 0.3464 0.028 Uiso 1 1 calc R . .
C30 C 0.17103(8) 1.40047(15) 0.37716(14) 0.0245(6) Uani 1 1 d . . .
H30A H 0.1823 1.3630 0.3694 0.029 Uiso 1 1 calc R . .
H30B H 0.1798 1.4398 0.3661 0.029 Uiso 1 1 calc R . .
C31 C 0.17991(8) 1.40263(15) 0.44867(14) 0.0262(6) Uani 1 1 d . . .
H31A H 0.1682 1.4396 0.4563 0.031 Uiso 1 1 calc R . .
H31B H 0.1716 1.3629 0.4599 0.031 Uiso 1 1 calc R . .
C32 C 0.21738(8) 1.40876(16) 0.49294(14) 0.0293(7) Uani 1 1 d . . .
H32A H 0.2283 1.3672 0.4938 0.035 Uiso 1 1 calc R . .
H32B H 0.2268 1.4415 0.4750 0.035 Uiso 1 1 calc R . .
C33 C 0.22553(9) 1.42750(17) 0.56147(15) 0.0325(7) Uani 1 1 d . . .
H33A H 0.2146 1.4691 0.5607 0.039 Uiso 1 1 calc R . .
H33B H 0.2161 1.3948 0.5794 0.039 Uiso 1 1 calc R . .
C34 C 0.26291(10) 1.4335(2) 0.60525(17) 0.0457(9) Uani 1 1 d . . .
H34A H 0.2736 1.3914 0.6096 0.069 Uiso 1 1 calc R . .
H34B H 0.2667 1.4486 0.6478 0.069 Uiso 1 1 calc R . .
H34C H 0.2726 1.4643 0.5867 0.069 Uiso 1 1 calc R . .
C35 C 0.11739(8) 1.33215(14) 0.33673(13) 0.0225(6) Uani 1 1 d . . .
C36 C 0.08273(8) 1.33034(15) 0.31497(14) 0.0254(6) Uani 1 1 d . . .
C37 C 0.06713(8) 1.27472(15) 0.31952(14) 0.0258(6) Uani 1 1 d . . .
H37 H 0.0435 1.2742 0.3040 0.031 Uiso 1 1 calc R . .
C38 C 0.08571(8) 1.21939(15) 0.34669(14) 0.0258(6) Uani 1 1 d . . .
C39 C 0.12045(8) 1.21894(14) 0.36799(13) 0.0221(6) Uani 1 1 d . . .
C40 C 0.13513(8) 1.27558(14) 0.36179(13) 0.0229(6) Uani 1 1 d . . .
H40 H 0.1586 1.2757 0.3754 0.027 Uiso 1 1 calc R . .
O41 O 0.06573(6) 1.38610(11) 0.29004(11) 0.0315(5) Uani 1 1 d D . .
H41 H 0.0429(4) 1.383(2) 0.284(2) 0.053(12) Uiso 1 1 d D . .
O42 O 0.07122(6) 1.16469(11) 0.35398(11) 0.0317(5) Uani 1 1 d D . .
H42 H 0.0496(6) 1.177(3) 0.351(3) 0.087(18) Uiso 1 1 d D . .
C43 C 0.13998(8) 1.15780(14) 0.39723(14) 0.0238(6) Uani 1 1 d . . .
H43 H 0.1303 1.1386 0.4243 0.029 Uiso 1 1 calc R . .
C44 C 0.17747(8) 1.16807(15) 0.44145(14) 0.0266(6) Uani 1 1 d . . .
H44A H 0.1889 1.1258 0.4511 0.032 Uiso 1 1 calc R . .
H44B H 0.1870 1.1941 0.4183 0.032 Uiso 1 1 calc R . .
C45 C 0.18486(8) 1.20151(16) 0.50475(14) 0.0293(7) Uani 1 1 d . . .
H45A H 0.1745 1.2448 0.4954 0.035 Uiso 1 1 calc R . .
H45B H 0.1745 1.1766 0.5272 0.035 Uiso 1 1 calc R . .
C46 C 0.22229(9) 1.20814(17) 0.54887(15) 0.0318(7) Uani 1 1 d . . .
H46A H 0.2322 1.2353 0.5272 0.038 Uiso 1 1 calc R . .
H46B H 0.2328 1.1651 0.5555 0.038 Uiso 1 1 calc R . .
C47 C 0.23074(9) 1.23738(17) 0.61432(15) 0.0348(8) Uani 1 1 d . . .
H47A H 0.2207 1.2808 0.6079 0.042 Uiso 1 1 calc R . .
H47B H 0.2205 1.2107 0.6359 0.042 Uiso 1 1 calc R . .
C48 C 0.26798(10) 1.2424(2) 0.65765(18) 0.0487(10) Uani 1 1 d . . .
H48A H 0.2780 1.1994 0.6654 0.073 Uiso 1 1 calc R . .
H48B H 0.2719 1.2619 0.6988 0.073 Uiso 1 1 calc R . .
H48C H 0.2782 1.2693 0.6369 0.073 Uiso 1 1 calc R . .
C49 C 0.13538(7) 1.10832(14) 0.34539(14) 0.0233(6) Uani 1 1 d . . .
C50 C 0.12613(8) 1.04520(15) 0.34930(14) 0.0251(6) Uani 1 1 d . . .
C51 C 0.12251(8) 0.99866(15) 0.30434(15) 0.0267(6) Uani 1 1 d . . .
H51 H 0.1153 0.9564 0.3075 0.032 Uiso 1 1 calc R . .
C52 C 0.12967(8) 1.01542(15) 0.25457(14) 0.0251(6) Uani 1 1 d . . .
C53 C 0.13841(7) 1.07758(14) 0.24630(14) 0.0231(6) Uani 1 1 d . . .
C54 C 0.14072(7) 1.12278(14) 0.29254(14) 0.0232(6) Uani 1 1 d . . .
H54 H 0.1463 1.1658 0.2876 0.028 Uiso 1 1 calc R . .
O55 O 0.11816(6) 1.02795(11) 0.39960(10) 0.0309(5) Uani 1 1 d . . .
O56 O 0.13800(9) 1.02110(13) 0.51335(12) 0.0543(8) Uani 1 1 d . . .
S57 S 0.14664(2) 0.99875(4) 0.46571(4) 0.0372(2) Uani 1 1 d . . .
O58 O 0.17853(7) 1.01288(14) 0.47028(13) 0.0517(7) Uani 1 1 d . . .
C59 C 0.13912(9) 0.91597(16) 0.45498(15) 0.0341(8) Uani 1 1 d . . .
C60 C 0.11745(12) 0.88768(17) 0.47519(19) 0.0457(10) Uani 1 1 d . . .
H60 H 0.1074 0.9122 0.4961 0.055 Uiso 1 1 calc R . .
C61 C 0.11101(13) 0.82253(19) 0.4639(2) 0.0551(12) Uani 1 1 d . . .
H61 H 0.0965 0.8022 0.4778 0.066 Uiso 1 1 calc R . .
C62 C 0.12507(11) 0.78630(18) 0.43309(17) 0.0446(10) Uani 1 1 d . . .
C63 C 0.14668(11) 0.8163(2) 0.41372(19) 0.0470(10) Uani 1 1 d . . .
H63 H 0.1566 0.7918 0.3925 0.056 Uiso 1 1 calc R . .
C64 C 0.15389(10) 0.88076(19) 0.42472(18) 0.0410(8) Uani 1 1 d . . .
H64 H 0.1688 0.9008 0.4117 0.049 Uiso 1 1 calc R . .
C65 C 0.11676(16) 0.7158(2) 0.4204(2) 0.0698(15) Uani 1 1 d . . .
H65A H 0.0980 0.7104 0.3772 0.105 Uiso 1 1 calc R . .
H65B H 0.1105 0.6987 0.4526 0.105 Uiso 1 1 calc R . .
H65C H 0.1364 0.6926 0.4231 0.105 Uiso 1 1 calc R . .
O66 O 0.12519(6) 0.96847(10) 0.20710(10) 0.0283(5) Uani 1 1 d . . .
O67 O 0.15545(7) 0.88515(11) 0.28896(12) 0.0384(6) Uani 1 1 d . . .
S68 S 0.14571(2) 0.90222(4) 0.22373(4) 0.0320(2) Uani 1 1 d . . .
O69 O 0.12438(7) 0.86103(12) 0.17249(13) 0.0453(7) Uani 1 1 d . . .
C70 C 0.18168(9) 0.91965(15) 0.21521(15) 0.0299(7) Uani 1 1 d . . .
C71 C 0.21190(9) 0.93040(17) 0.26984(16) 0.0345(8) Uani 1 1 d . . .
H71 H 0.2129 0.9302 0.3114 0.041 Uiso 1 1 calc R . .
C72 C 0.24042(9) 0.94136(18) 0.26272(18) 0.0396(8) Uani 1 1 d . . .
H72 H 0.2611 0.9496 0.2998 0.048 Uiso 1 1 calc R . .
C73 C 0.23949(10) 0.94062(17) 0.20239(19) 0.0400(9) Uani 1 1 d . . .
C74 C 0.20866(10) 0.93059(18) 0.14843(18) 0.0410(9) Uani 1 1 d . . .
H74 H 0.2075 0.9310 0.1068 0.049 Uiso 1 1 calc R . .
C75 C 0.17980(10) 0.92018(17) 0.15410(16) 0.0379(8) Uani 1 1 d . . .
H75 H 0.1590 0.9135 0.1169 0.045 Uiso 1 1 calc R . .
C76 C 0.27113(12) 0.9495(2) 0.1958(2) 0.0550(11) Uani 1 1 d . . .
H76A H 0.2862 0.9789 0.2294 0.083 Uiso 1 1 calc R . .
H76B H 0.2655 0.9676 0.1533 0.083 Uiso 1 1 calc R . .
H76C H 0.2822 0.9078 0.2004 0.083 Uiso 1 1 calc R . .
C77 C 0.14643(7) 1.09570(14) 0.19163(14) 0.0233(6) Uani 1 1 d . . .
H77 H 0.1394 1.0587 0.1609 0.028 Uiso 1 1 calc R . .
C78 C 0.18441(8) 1.10299(16) 0.21794(14) 0.0264(6) Uani 1 1 d . . .
H78A H 0.1955 1.0646 0.2441 0.032 Uiso 1 1 calc R . .
H78B H 0.1919 1.1408 0.2469 0.032 Uiso 1 1 calc R . .
C79 C 0.19613(8) 1.11116(17) 0.16611(15) 0.0316(7) Uani 1 1 d . . .
H79A H 0.1778 1.1308 0.1273 0.038 Uiso 1 1 calc R . .
H79B H 0.2009 1.0682 0.1538 0.038 Uiso 1 1 calc R . .
C80 C 0.22752(9) 1.1532(2) 0.18841(18) 0.0427(9) Uani 1 1 d . . .
H80A H 0.2339 1.1552 0.1530 0.051 Uiso 1 1 calc R . .
H80B H 0.2216 1.1974 0.1952 0.051 Uiso 1 1 calc R . .
C81 C 0.25798(10) 1.1324(2) 0.2490(2) 0.0521(11) Uani 1 1 d . . .
H81A H 0.2518 1.1295 0.2845 0.063 Uiso 1 1 calc R . .
H81B H 0.2647 1.0889 0.2421 0.063 Uiso 1 1 calc R . .
C82 C 0.28725(10) 1.1763(3) 0.2689(2) 0.0632(13) Uani 1 1 d . . .
H82A H 0.2944 1.1775 0.2351 0.095 Uiso 1 1 calc R . .
H82B H 0.3057 1.1606 0.3091 0.095 Uiso 1 1 calc R . .
H82C H 0.2809 1.2196 0.2757 0.095 Uiso 1 1 calc R . .
C83 C 0.12690(7) 1.15446(14) 0.15384(13) 0.0217(6) Uani 1 1 d . . .
C84 C 0.09404(8) 1.14602(15) 0.10553(14) 0.0259(6) Uani 1 1 d . . .
C85 C 0.07632(8) 1.19709(16) 0.06654(14) 0.0278(7) Uani 1 1 d . . .
H85 H 0.0538 1.1909 0.0347 0.033 Uiso 1 1 calc R . .
C86 C 0.09105(8) 1.25696(15) 0.07346(14) 0.0266(6) Uani 1 1 d . . .
C87 C 0.12384(8) 1.26842(15) 0.12197(13) 0.0226(6) Uani 1 1 d . . .
C88 C 0.14083(7) 1.21606(14) 0.16115(13) 0.0216(6) Uani 1 1 d . . .
H88 H 0.1630 1.2227 0.1944 0.026 Uiso 1 1 calc R . .
O89 O 0.08026(6) 1.08650(11) 0.09842(11) 0.0344(5) Uani 1 1 d D . .
H89 H 0.0581(5) 1.085(2) 0.0618(15) 0.072(15) Uiso 1 1 d D . .
O90 O 0.07455(6) 1.30635(11) 0.03251(10) 0.0346(5) Uani 1 1 d D . .
H90 H 0.0536(6) 1.292(2) -0.0028(14) 0.058(13) Uiso 1 1 d D . .
C91 C 0.13935(8) 1.33415(15) 0.12632(14) 0.0241(6) Uani 1 1 d . . .
H91 H 0.1290 1.3513 0.0813 0.029 Uiso 1 1 calc R . .
C92 C 0.17738(8) 1.33383(16) 0.14924(15) 0.0274(7) Uani 1 1 d . . .
H92A H 0.1858 1.3786 0.1574 0.033 Uiso 1 1 calc R . .
H92B H 0.1885 1.3100 0.1904 0.033 Uiso 1 1 calc R . .
C93 C 0.18669(9) 1.30313(17) 0.10036(16) 0.0321(7) Uani 1 1 d . . .
H93A H 0.1807 1.2569 0.0962 0.039 Uiso 1 1 calc R . .
H93B H 0.1734 1.3235 0.0578 0.039 Uiso 1 1 calc R . .
C94 C 0.22376(9) 1.30952(18) 0.11865(18) 0.0377(8) Uani 1 1 d . . .
H94A H 0.2371 1.2915 0.1624 0.045 Uiso 1 1 calc R . .
H94B H 0.2294 1.3558 0.1203 0.045 Uiso 1 1 calc R . .
C95 C 0.23389(10) 1.2758(2) 0.0723(2) 0.0446(9) Uani 1 1 d . . .
H95A H 0.2231 1.2977 0.0300 0.054 Uiso 1 1 calc R . .
H95B H 0.2256 1.2309 0.0661 0.054 Uiso 1 1 calc R . .
C96 C 0.27190(11) 1.2753(2) 0.0966(2) 0.0558(11) Uani 1 1 d . . .
H96A H 0.2804 1.3195 0.1050 0.084 Uiso 1 1 calc R . .
H96B H 0.2770 1.2559 0.0638 0.084 Uiso 1 1 calc R . .
H96C H 0.2826 1.2502 0.1365 0.084 Uiso 1 1 calc R . .
N11G N 0.00817(8) 1.19059(16) 0.34068(17) 0.0465(8) Uani 1 1 d . . .
C11G C 0.00107(10) 1.2470(2) 0.35895(18) 0.0427(9) Uani 1 1 d . . .
H11G H 0.0190 1.2763 0.3802 0.051 Uiso 1 1 calc R . .
C12G C -0.03069(9) 1.26595(19) 0.34919(17) 0.0390(8) Uani 1 1 d . . .
C13G C -0.05613(9) 1.2215(2) 0.31938(17) 0.0400(9) Uani 1 1 d . . .
H13G H -0.0783 1.2317 0.3115 0.048 Uiso 1 1 calc R . .
C14G C -0.04949(10) 1.1626(2) 0.30103(18) 0.0423(9) Uani 1 1 d . . .
H14G H -0.0668 1.1315 0.2816 0.051 Uiso 1 1 calc R . .
C15G C -0.01722(10) 1.1491(2) 0.3113(2) 0.0455(9) Uani 1 1 d . . .
H15G H -0.0129 1.1091 0.2970 0.055 Uiso 1 1 calc R . .
C16G C -0.03638(12) 1.3312(2) 0.3690(2) 0.0520(10) Uani 1 1 d . . .
H1GA H -0.0153 1.3556 0.3868 0.078 Uiso 1 1 calc R . .
H1GB H -0.0442 1.3270 0.4017 0.078 Uiso 1 1 calc R . .
H1GC H -0.0533 1.3539 0.3314 0.078 Uiso 1 1 calc R . .
N21G N 0.01573(9) 1.08649(16) 0.00163(18) 0.0570(10) Uani 1 1 d . . .
C21G C -0.00614(15) 1.0823(3) 0.0235(3) 0.0702(14) Uiso 1 1 d . . .
C22G C -0.0407(2) 1.0719(4) 0.0008(5) 0.050(2) Uiso 0.51 1 d P . .
C23G C -0.0544(2) 1.0634(4) -0.0642(5) 0.0446(18) Uiso 0.51 1 d P . .
C24G C -0.0353(3) 1.0646(5) -0.0960(5) 0.056(3) Uiso 0.51 1 d P . .
C25G C 0.00623(17) 1.0785(3) -0.0608(3) 0.0846(17) Uiso 1 1 d . . .
C26G C -0.0586(4) 1.0606(7) 0.0350(8) 0.104(4) Uiso 0.51 1 d P . .
C27G C -0.0405(2) 1.0666(4) -0.0310(5) 0.0431(19) Uiso 0.49 1 d P . .
C28G C -0.0467(3) 1.0582(5) -0.0908(5) 0.054(3) Uiso 0.49 1 d P . .
C29G C -0.0214(3) 1.0638(5) -0.1121(5) 0.057(2) Uiso 0.49 1 d P . .
C30G C -0.0679(3) 1.0585(6) -0.0130(6) 0.069(3) Uiso 0.49 1 d P . .
N31G N -0.01037(10) 1.4848(2) 0.1522(2) 0.0837(16) Uani 1 1 d . . .
C31G C 0.00997(15) 1.5063(3) 0.1296(3) 0.0707(14) Uiso 1 1 d . . .
H31G H 0.0327 1.4925 0.1503 0.085 Uiso 1 1 calc R . .
C32G C 0.00013(14) 1.5480(3) 0.0771(3) 0.0694(14) Uiso 1 1 d . . .
C33G C -0.03408(15) 1.5656(3) 0.0478(3) 0.0746(15) Uiso 1 1 d . . .
H33G H -0.0426 1.5925 0.0108 0.090 Uiso 1 1 calc R . .
C34G C -0.05434(17) 1.5455(3) 0.0708(3) 0.0838(17) Uiso 1 1 d . . .
H34G H -0.0772 1.5585 0.0506 0.101 Uiso 1 1 calc R . .
C35G C -0.04230(16) 1.5050(3) 0.1249(3) 0.0820(16) Uiso 1 1 d . . .
H35G H -0.0568 1.4919 0.1422 0.098 Uiso 1 1 calc R . .
C36G C 0.02449(17) 1.5714(3) 0.0561(3) 0.0876(17) Uiso 1 1 d . . .
H3GA H 0.0125 1.5908 0.0132 0.131 Uiso 1 1 calc R . .
H3GB H 0.0381 1.5353 0.0543 0.131 Uiso 1 1 calc R . .
H3GC H 0.0391 1.6036 0.0867 0.131 Uiso 1 1 calc R . .
N41G N 0.0000 1.0070(3) 0.2500 0.0839(19) Uiso 1 2 d S . .
N1GA N 0.01128(13) 1.2681(3) -0.0627(2) 0.0371(14) Uiso 0.48 1 d PG . .
C1GA C -0.00013(16) 1.2722(4) -0.1289(3) 0.085(4) Uiso 0.48 1 d PG . .
C2GA C -0.03296(18) 1.2553(4) -0.1709(2) 0.084(3) Uiso 0.48 1 d PG . .
C3GA C -0.05439(14) 1.2342(5) -0.1467(4) 0.098(4) Uiso 0.48 1 d PG . .
C4GA C -0.04298(18) 1.2301(5) -0.0805(4) 0.157(8) Uiso 0.48 1 d PG . .
C5GA C -0.01014(18) 1.2471(4) -0.0385(3) 0.077(3) Uiso 0.48 1 d PG . .
C6GA C -0.0461(3) 1.2427(7) -0.2390(2) 0.214(12) Uiso 0.48 1 d PG . .
N1GB N 0.02008(11) 1.2713(2) -0.0805(2) 0.079(3) Uiso 0.52 1 d PG . .
C5GB C -0.00996(10) 1.24402(17) -0.08901(18) 0.082(3) Uiso 0.52 1 d PG . .
C4GB C -0.03914(11) 1.2545(2) -0.14591(19) 0.078(3) Uiso 0.52 1 d PG . .
C3GB C -0.03827(12) 1.2923(3) -0.19425(19) 0.075(3) Uiso 0.52 1 d PG . .
C2GB C -0.00822(13) 1.3196(2) -0.1857(2) 0.074(3) Uiso 0.52 1 d PG . .
C1GB C 0.02096(12) 1.3091(2) -0.1288(2) 0.075(3) Uiso 0.52 1 d PG . .
C43G C -0.01917(16) 0.89319(16) 0.2274(2) 0.161(4) Uiso 1 1 d G . .
C6GB C -0.01083(15) 1.3663(2) -0.2391(2) 0.103(4) Uiso 0.52 1 d PG . .
C42G C -0.03701(15) 0.92056(19) 0.1831(2) 0.104(4) Uiso 0.50 1 d PG . .
C41G C -0.03724(15) 0.9974(2) 0.2009(2) 0.120(5) Uiso 0.50 1 d PG . .
C44G C -0.02417(15) 0.96849(16) 0.2171(2) 0.0479(19) Uiso 0.50 1 d PG . .
C45G C -0.05198(18) 0.8599(3) 0.2042(3) 0.117(5) Uiso 0.50 1 d PG . .
O1G O -0.0009(6) 1.40012(16) 0.2497(5) 0.0460(9) Uiso 1 2 d SG . .
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 115.7(3) . . ?
C2 C1 C91 121.6(3) . . ?
C6 C1 C91 122.7(3) . . ?
C3 C2 C1 123.6(3) . . ?
C3 C2 O7 116.9(3) . . ?
C1 C2 O7 119.4(3) . . ?
C2 C3 C4 117.6(3) . . ?
C5 C4 C3 122.7(3) . . ?
C5 C4 O18 117.8(3) . . ?
C3 C4 O18 119.2(3) . . ?
C4 C5 C6 116.5(3) . . ?
C4 C5 C29 122.1(3) . . ?
C6 C5 C29 121.3(3) . . ?
C5 C6 C1 123.5(3) . . ?
C2 O7 S9 118.33(19) . . ?
O8 S9 O10 120.12(16) . . ?
O8 S9 O7 104.21(14) . . ?
O10 S9 O7 108.50(13) . . ?
O8 S9 C11 109.07(15) . . ?
O10 S9 C11 109.38(16) . . ?
O7 S9 C11 104.35(14) . . ?
C12 C11 C16 120.5(3) . . ?
C12 C11 S9 120.0(3) . . ?
C16 C11 S9 119.4(3) . . ?
C11 C12 C13 119.4(3) . . ?
C14 C13 C12 121.1(3) . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 C17 120.0(4) . . ?
C15 C14 C17 121.1(4) . . ?
C14 C15 C16 121.0(3) . . ?
C15 C16 C11 119.1(3) . . ?
C4 O18 S20 122.5(2) . . ?
O21 S20 O19 120.00(18) . . ?
O21 S20 O18 102.73(16) . . ?
O19 S20 O18 109.72(14) . . ?
O21 S20 C22 109.98(17) . . ?
O19 S20 C22 108.66(19) . . ?
O18 S20 C22 104.60(15) . . ?
C23 C22 C27 120.5(4) . . ?
C23 C22 S20 120.2(3) . . ?
C27 C22 S20 119.3(3) . . ?
C24 C23 C22 119.2(4) . . ?
C23 C24 C25 121.7(4) . . ?
C24 C25 C26 118.0(4) . . ?
C24 C25 C28 120.8(4) . . ?
C26 C25 C28 121.2(4) . . ?
C27 C26 C25 121.3(3) . . ?
C22 C27 C26 119.3(3) . . ?
C5 C29 C30 110.5(2) . . ?
C5 C29 C35 111.1(2) . . ?
C30 C29 C35 114.8(2) . . ?
C31 C30 C29 113.4(3) . . ?
C32 C31 C30 113.5(3) . . ?
C33 C32 C31 113.2(3) . . ?
C34 C33 C32 112.9(3) . . ?
C40 C35 C36 117.2(3) . . ?
C40 C35 C29 124.3(3) . . ?
C36 C35 C29 118.5(3) . . ?
O41 C36 C37 122.7(3) . . ?
O41 C36 C35 116.4(3) . . ?
C37 C36 C35 120.9(3) . . ?
C36 C37 C38 120.6(3) . . ?
O42 C38 C37 121.9(3) . . ?
O42 C38 C39 117.9(3) . . ?
C37 C38 C39 120.2(3) . . ?
C40 C39 C38 117.4(3) . . ?
C40 C39 C43 123.6(3) . . ?
C38 C39 C43 119.0(3) . . ?
C35 C40 C39 123.6(3) . . ?
C39 C43 C49 111.5(2) . . ?
C39 C43 C44 114.6(2) . . ?
C49 C43 C44 109.6(2) . . ?
C45 C44 C43 113.6(3) . . ?
C46 C45 C44 112.4(3) . . ?
C45 C46 C47 114.0(3) . . ?
C48 C47 C46 113.0(3) . . ?
C50 C49 C54 116.0(3) . . ?
C50 C49 C43 121.3(3) . . ?
C54 C49 C43 122.7(3) . . ?
C51 C50 C49 123.1(3) . . ?
C51 C50 O55 117.7(3) . . ?
C49 C50 O55 119.2(3) . . ?
C50 C51 C52 118.0(3) . . ?
C51 C52 C53 122.7(3) . . ?
C51 C52 O66 118.5(3) . . ?
C53 C52 O66 118.6(3) . . ?
C52 C53 C54 116.3(3) . . ?
C52 C53 C77 122.4(3) . . ?
C54 C53 C77 121.2(3) . . ?
C49 C54 C53 123.8(3) . . ?
C50 O55 S57 119.9(2) . . ?
O56 S57 O58 120.26(19) . . ?
O56 S57 O55 104.35(16) . . ?
O58 S57 O55 109.04(14) . . ?
O56 S57 C59 109.38(17) . . ?
O58 S57 C59 109.68(19) . . ?
O55 S57 C59 102.59(14) . . ?
C64 C59 C60 121.6(3) . . ?
C64 C59 S57 119.3(3) . . ?
C60 C59 S57 119.1(3) . . ?
C61 C60 C59 117.8(4) . . ?
C62 C61 C60 121.9(4) . . ?
C61 C62 C63 118.6(4) . . ?
C61 C62 C65 120.2(4) . . ?
C63 C62 C65 121.2(4) . . ?
C64 C63 C62 121.0(4) . . ?
C63 C64 C59 119.1(4) . . ?
C52 O66 S68 122.78(19) . . ?
O67 S68 O69 120.46(17) . . ?
O67 S68 O66 109.54(13) . . ?
O69 S68 O66 102.87(14) . . ?
O67 S68 C70 108.99(16) . . ?
O69 S68 C70 109.18(16) . . ?
O66 S68 C70 104.56(14) . . ?
C75 C70 C71 121.0(3) . . ?
C75 C70 S68 119.5(3) . . ?
C71 C70 S68 119.4(3) . . ?
C72 C71 C70 119.0(3) . . ?
C71 C72 C73 121.3(4) . . ?
C72 C73 C74 118.3(4) . . ?
C72 C73 C76 120.6(4) . . ?
C74 C73 C76 121.1(4) . . ?
C75 C74 C73 121.6(3) . . ?
C74 C75 C70 118.8(3) . . ?
C53 C77 C78 109.6(2) . . ?
C53 C77 C83 112.9(2) . . ?
C78 C77 C83 113.0(3) . . ?
C77 C78 C79 114.5(3) . . ?
C78 C79 C80 112.9(3) . . ?
C81 C80 C79 116.9(3) . . ?
C82 C81 C80 114.1(4) . . ?
C84 C83 C88 117.4(3) . . ?
C84 C83 C77 118.7(3) . . ?
C88 C83 C77 123.7(3) . . ?
O89 C84 C85 121.7(3) . . ?
O89 C84 C83 117.7(3) . . ?
C85 C84 C83 120.6(3) . . ?
C86 C85 C84 120.8(3) . . ?
O90 C86 C85 121.2(3) . . ?
O90 C86 C87 117.9(3) . . ?
C85 C86 C87 120.9(3) . . ?
C88 C87 C86 116.7(3) . . ?
C88 C87 C91 124.1(3) . . ?
C86 C87 C91 119.1(3) . . ?
C87 C88 C83 123.5(3) . . ?
C87 C91 C1 112.3(2) . . ?
C87 C91 C92 115.0(3) . . ?
C1 C91 C92 111.2(2) . . ?
C93 C92 C91 112.5(3) . . ?
C94 C93 C92 113.1(3) . . ?
C93 C94 C95 113.8(3) . . ?
C94 C95 C96 112.6(3) . . ?
C11G N11G C15G 117.2(3) . . ?
N11G C11G C12G 124.9(4) . . ?
C13G C12G C11G 116.0(4) . . ?
C13G C12G C16G 123.0(4) . . ?
C11G C12G C16G 120.9(4) . . ?
C14G C13G C12G 120.4(4) . . ?
C13G C14G C15G 119.0(4) . . ?
N11G C15G C14G 122.4(4) . . ?
C21G N21G C25G 120.1(5) . . ?
N21G C21G C22G 139.7(6) . . ?
N21G C21G C27G 110.1(5) . . ?
C22G C21G C27G 29.7(4) . . ?
C26G C22G C23G 122.3(10) . . ?
C26G C22G C21G 129.7(10) . . ?
C23G C22G C21G 107.2(8) . . ?
C24G C23G C22G 121.8(9) . . ?
C23G C24G C25G 124.7(8) . . ?
C29G C25G N21G 136.8(8) . . ?
C29G C25G C24G 30.4(5) . . ?
N21G C25G C24G 106.5(6) . . ?
C28G C27G C30G 119.3(11) . . ?
C28G C27G C21G 124.4(9) . . ?
C30G C27G C21G 116.3(9) . . ?
C27G C28G C29G 122.9(11) . . ?
C25G C29G C28G 105.7(9) . . ?
C31G N31G C35G 119.0(5) . . ?
N31G C31G C32G 124.1(5) . . ?
C31G C32G C33G 115.0(5) . . ?
C31G C32G C36G 120.9(5) . . ?
C33G C32G C36G 124.1(5) . . ?
C34G C33G C32G 121.3(6) . . ?
C33G C34G C35G 120.2(6) . . ?
N31G C35G C34G 120.2(6) . . ?
C44G N41G C44G 102.8(7) . 2 ?
C44G N41G C41G 31.25(15) . . ?
C44G N41G C41G 134.0(6) 2 . ?
C44G N41G C41G 134.0(6) . 2 ?
C44G N41G C41G 31.25(14) 2 2 ?
C41G N41G C41G 165.2(6) . 2 ?
C1GA N1GA C5GA 120.0 . . ?
N1GA C1GA C2GA 120.0 . . ?
C3GA C2GA C1GA 120.0 . . ?
C3GA C2GA C6GA 112.3 . . ?
C1GA C2GA C6GA 126.1 . . ?
C2GA C3GA C4GA 120.0 . . ?
C5GA C4GA C3GA 120.0 . . ?
C4GA C5GA N1GA 120.0 . . ?
C5GB N1GB C1GB 120.0 . . ?
C4GB C5GB N1GB 120.0 . . ?
C5GB C4GB C3GB 120.0 . . ?
C2GB C3GB C4GB 120.0 . . ?
C3GB C2GB C1GB 120.0 . . ?
C3GB C2GB C6GB 115.5 . . ?
C1GB C2GB C6GB 124.1 . . ?
C2GB C1GB N1GB 120.0 . . ?
C42G C43G C45G 74.5 . . ?
C42G C43G C44G 51.0 . . ?
C45G C43G C44G 110.9 . . ?
C42G C43G C43G 136.2(3) . 2 ?
C45G C43G C43G 148.49(19) . 2 ?
C44G C43G C43G 98.0 . 2 ?
C6GB C6GB C2GB 121.9(4) 2_554 . ?
C43G C42G C41G 109.9 . . ?
N41G C41G C42G 100.5(3) . . ?
N41G C44G C43G 120.2(4) . . ?
N41G C44G C44G 38.6(4) . 2 ?
C43G C44G C44G 81.7 . 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.386(4) . ?
C1 C6 1.400(4) . ?
C1 C91 1.525(4) . ?
C2 C3 1.379(4) . ?
C2 O7 1.417(3) . ?
C3 C4 1.387(4) . ?
C4 C5 1.384(4) . ?
C4 O18 1.421(4) . ?
C5 C6 1.397(4) . ?
C5 C29 1.519(4) . ?
O7 S9 1.606(2) . ?
O8 S9 1.424(3) . ?
S9 O10 1.425(3) . ?
S9 C11 1.753(3) . ?
C11 C12 1.378(4) . ?
C11 C16 1.392(5) . ?
C12 C13 1.382(5) . ?
C13 C14 1.380(5) . ?
C14 C15 1.387(5) . ?
C14 C17 1.511(6) . ?
C15 C16 1.380(5) . ?
O18 S20 1.591(2) . ?
O19 S20 1.428(3) . ?
S20 O21 1.423(3) . ?
S20 C22 1.745(4) . ?
C22 C23 1.382(6) . ?
C22 C27 1.385(5) . ?
C23 C24 1.380(7) . ?
C24 C25 1.385(6) . ?
C25 C26 1.386(5) . ?
C25 C28 1.507(6) . ?
C26 C27 1.386(5) . ?
C29 C30 1.529(4) . ?
C29 C35 1.524(4) . ?
C30 C31 1.529(4) . ?
C31 C32 1.523(4) . ?
C32 C33 1.519(4) . ?
C33 C34 1.517(5) . ?
C35 C40 1.390(4) . ?
C35 C36 1.397(4) . ?
C36 O41 1.363(4) . ?
C36 C37 1.381(4) . ?
C37 C38 1.391(4) . ?
C38 O42 1.358(4) . ?
C38 C39 1.402(4) . ?
C39 C40 1.388(4) . ?
C39 C43 1.517(4) . ?
C43 C49 1.528(4) . ?
C43 C44 1.532(4) . ?
C44 C45 1.525(4) . ?
C45 C46 1.521(5) . ?
C46 C47 1.522(4) . ?
C47 C48 1.509(5) . ?
C49 C50 1.392(4) . ?
C49 C54 1.393(4) . ?
C50 C51 1.381(4) . ?
C50 O55 1.421(4) . ?
C51 C52 1.384(4) . ?
C52 C53 1.389(4) . ?
C52 O66 1.420(4) . ?
C53 C54 1.399(4) . ?
C53 C77 1.523(4) . ?
O55 S57 1.605(2) . ?
O56 S57 1.413(3) . ?
S57 O58 1.415(3) . ?
S57 C59 1.750(4) . ?
C59 C64 1.379(5) . ?
C59 C60 1.390(5) . ?
C60 C61 1.385(5) . ?
C61 C62 1.377(6) . ?
C62 C63 1.390(6) . ?
C62 C65 1.507(6) . ?
C63 C64 1.376(6) . ?
O66 S68 1.602(2) . ?
O67 S68 1.423(3) . ?
S68 O69 1.425(3) . ?
S68 C70 1.751(4) . ?
C70 C75 1.389(5) . ?
C70 C71 1.389(5) . ?
C71 C72 1.382(5) . ?
C72 C73 1.389(5) . ?
C73 C74 1.395(6) . ?
C73 C76 1.506(6) . ?
C74 C75 1.377(6) . ?
C77 C78 1.531(4) . ?
C77 C83 1.526(4) . ?
C78 C79 1.533(4) . ?
C79 C80 1.531(5) . ?
C80 C81 1.511(6) . ?
C81 C82 1.487(6) . ?
C83 C84 1.397(4) . ?
C83 C88 1.401(4) . ?
C84 O89 1.359(4) . ?
C84 C85 1.387(4) . ?
C85 C86 1.384(5) . ?
C86 O90 1.367(4) . ?
C86 C87 1.406(4) . ?
C87 C88 1.401(4) . ?
C87 C91 1.516(4) . ?
C91 C92 1.536(4) . ?
C92 C93 1.523(4) . ?
C93 C94 1.521(5) . ?
C94 C95 1.522(5) . ?
C95 C96 1.531(6) . ?
N11G C11G 1.335(5) . ?
N11G C15G 1.340(5) . ?
C11G C12G 1.393(5) . ?
C12G C13G 1.383(5) . ?
C12G C16G 1.493(6) . ?
C13G C14G 1.374(6) . ?
C14G C15G 1.383(6) . ?
N21G C21G 1.299(7) . ?
N21G C25G 1.328(7) . ?
C21G C22G 1.407(11) . ?
C21G C27G 1.517(11) . ?
C22G C26G 1.386(17) . ?
C22G C23G 1.364(13) . ?
C23G C24G 1.366(15) . ?
C24G C25G 1.680(14) . ?
C25G C29G 1.306(11) . ?
C27G C28G 1.303(15) . ?
C27G C30G 1.482(15) . ?
C28G C29G 1.436(16) . ?
N31G C31G 1.323(7) . ?
N31G C35G 1.341(7) . ?
C31G C32G 1.396(7) . ?
C32G C33G 1.413(8) . ?
C32G C36G 1.470(8) . ?
C33G C34G 1.317(8) . ?
C34G C35G 1.404(8) . ?
N41G C44G 1.282(6) . ?
N41G C44G 1.282(6) 2 ?
N41G C41G 1.546(6) . ?
N41G C41G 1.546(6) 2 ?
N1GA C1GA 1.3900 . ?
N1GA C5GA 1.3900 . ?
C1GA C2GA 1.3900 . ?
C2GA C3GA 1.3900 . ?
C2GA C6GA 1.4443 . ?
C3GA C4GA 1.3900 . ?
C4GA C5GA 1.3900 . ?
N1GB C5GB 1.3900 . ?
N1GB C1GB 1.3900 . ?
C5GB C4GB 1.3900 . ?
C4GB C3GB 1.3900 . ?
C3GB C2GB 1.3900 . ?
C2GB C1GB 1.3900 . ?
C2GB C6GB 1.5412 . ?
C43G C42G 1.1296 . ?
C43G C45G 1.4856 . ?
C43G C44G 1.5844 . ?
C43G C43G 1.552(13) 2 ?
C6GB C6GB 1.286(10) 2_554 ?
C42G C41G 1.6521 . ?
C44G C44G 2.003(11) 2 ?
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 O1G 0.9699(10) 1.78(3) 2.71(2) 158(4) .
O42 H42 N11G 0.9699(10) 1.786(7) 2.753(4) 174(5) .
O89 H89 N21G 0.9699(10) 1.773(7) 2.737(4) 173(4) .
O90 H90 N1GA 0.9699(10) 1.838(8) 2.801(5) 172(4) .
O90 H90 N1GB 0.9699(10) 1.799(12) 2.748(5) 165(4) .
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 -5.3(5) . . . . ?
C91 C1 C2 C3 175.0(3) . . . . ?
C6 C1 C2 O7 178.0(3) . . . . ?
C91 C1 C2 O7 -1.6(4) . . . . ?
C1 C2 C3 C4 5.7(5) . . . . ?
O7 C2 C3 C4 -177.6(3) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C2 C3 C4 O18 -174.6(3) . . . . ?
C3 C4 C5 C6 -3.5(5) . . . . ?
O18 C4 C5 C6 170.2(3) . . . . ?
C3 C4 C5 C29 175.4(3) . . . . ?
O18 C4 C5 C29 -11.0(4) . . . . ?
C4 C5 C6 C1 3.8(5) . . . . ?
C29 C5 C6 C1 -175.0(3) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C91 C1 C6 C5 -180.0(3) . . . . ?
C3 C2 O7 S9 89.2(3) . . . . ?
C1 C2 O7 S9 -94.0(3) . . . . ?
C2 O7 S9 O8 140.7(2) . . . . ?
C2 O7 S9 O10 11.6(3) . . . . ?
C2 O7 S9 C11 -104.9(2) . . . . ?
O8 S9 C11 C12 11.5(3) . . . . ?
O10 S9 C11 C12 144.7(3) . . . . ?
O7 S9 C11 C12 -99.4(3) . . . . ?
O8 S9 C11 C16 -165.7(3) . . . . ?
O10 S9 C11 C16 -32.5(3) . . . . ?
O7 S9 C11 C16 83.4(3) . . . . ?
C16 C11 C12 C13 1.8(6) . . . . ?
S9 C11 C12 C13 -175.3(3) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C12 C13 C14 C17 178.3(5) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C17 C14 C15 C16 -177.8(5) . . . . ?
C14 C15 C16 C11 0.1(6) . . . . ?
C12 C11 C16 C15 -1.3(6) . . . . ?
S9 C11 C16 C15 175.8(3) . . . . ?
C5 C4 O18 S20 126.1(3) . . . . ?
C3 C4 O18 S20 -60.1(4) . . . . ?
C4 O18 S20 O21 176.9(2) . . . . ?
C4 O18 S20 O19 48.2(3) . . . . ?
C4 O18 S20 C22 -68.2(3) . . . . ?
O21 S20 C22 C23 -153.2(3) . . . . ?
O19 S20 C22 C23 -20.0(3) . . . . ?
O18 S20 C22 C23 97.1(3) . . . . ?
O21 S20 C22 C27 25.1(3) . . . . ?
O19 S20 C22 C27 158.3(3) . . . . ?
O18 S20 C22 C27 -84.6(3) . . . . ?
C27 C22 C23 C24 -0.6(6) . . . . ?
S20 C22 C23 C24 177.8(3) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C23 C24 C25 C28 -179.5(4) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C28 C25 C26 C27 179.6(3) . . . . ?
C23 C22 C27 C26 0.6(5) . . . . ?
S20 C22 C27 C26 -177.7(3) . . . . ?
C25 C26 C27 C22 0.0(5) . . . . ?
C4 C5 C29 C30 -107.1(3) . . . . ?
C6 C5 C29 C30 71.6(4) . . . . ?
C4 C5 C29 C35 124.2(3) . . . . ?
C6 C5 C29 C35 -57.0(4) . . . . ?
C5 C29 C30 C31 165.6(3) . . . . ?
C35 C29 C30 C31 -67.8(3) . . . . ?
C29 C30 C31 C32 -178.9(3) . . . . ?
C30 C31 C32 C33 165.6(3) . . . . ?
C31 C32 C33 C34 180.0(3) . . . . ?
C5 C29 C35 C40 107.1(3) . . . . ?
C30 C29 C35 C40 -19.2(4) . . . . ?
C5 C29 C35 C36 -74.0(3) . . . . ?
C30 C29 C35 C36 159.7(3) . . . . ?
C40 C35 C36 O41 -179.4(3) . . . . ?
C29 C35 C36 O41 1.6(4) . . . . ?
C40 C35 C36 C37 1.2(4) . . . . ?
C29 C35 C36 C37 -177.8(3) . . . . ?
O41 C36 C37 C38 -178.6(3) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C36 C37 C38 O42 177.5(3) . . . . ?
C36 C37 C38 C39 -2.0(4) . . . . ?
O42 C38 C39 C40 -178.4(3) . . . . ?
C37 C38 C39 C40 1.1(4) . . . . ?
O42 C38 C39 C43 0.6(4) . . . . ?
C37 C38 C39 C43 -179.8(3) . . . . ?
C36 C35 C40 C39 -2.1(4) . . . . ?
C29 C35 C40 C39 176.8(3) . . . . ?
C38 C39 C40 C35 1.0(4) . . . . ?
C43 C39 C40 C35 -178.0(3) . . . . ?
C40 C39 C43 C49 -103.7(3) . . . . ?
C38 C39 C43 C49 77.3(3) . . . . ?
C40 C39 C43 C44 21.5(4) . . . . ?
C38 C39 C43 C44 -157.5(3) . . . . ?
C39 C43 C44 C45 69.8(3) . . . . ?
C49 C43 C44 C45 -164.0(3) . . . . ?
C43 C44 C45 C46 177.3(3) . . . . ?
C44 C45 C46 C47 -176.3(3) . . . . ?
C45 C46 C47 C48 179.0(3) . . . . ?
C39 C43 C49 C50 -129.1(3) . . . . ?
C44 C43 C49 C50 103.0(3) . . . . ?
C39 C43 C49 C54 52.2(4) . . . . ?
C44 C43 C49 C54 -75.7(4) . . . . ?
C54 C49 C50 C51 0.4(5) . . . . ?
C43 C49 C50 C51 -178.4(3) . . . . ?
C54 C49 C50 O55 -176.0(3) . . . . ?
C43 C49 C50 O55 5.2(4) . . . . ?
C49 C50 C51 C52 2.4(5) . . . . ?
O55 C50 C51 C52 178.9(3) . . . . ?
C50 C51 C52 C53 -3.7(5) . . . . ?
C50 C51 C52 O66 -178.3(3) . . . . ?
C51 C52 C53 C54 2.0(4) . . . . ?
O66 C52 C53 C54 176.6(3) . . . . ?
C51 C52 C53 C77 179.7(3) . . . . ?
O66 C52 C53 C77 -5.7(4) . . . . ?
C50 C49 C54 C53 -2.3(4) . . . . ?
C43 C49 C54 C53 176.5(3) . . . . ?
C52 C53 C54 C49 1.1(4) . . . . ?
C77 C53 C54 C49 -176.6(3) . . . . ?
C51 C50 O55 S57 89.9(3) . . . . ?
C49 C50 O55 S57 -93.5(3) . . . . ?
C50 O55 S57 O56 147.3(2) . . . . ?
C50 O55 S57 O58 17.7(3) . . . . ?
C50 O55 S57 C59 -98.6(2) . . . . ?
O56 S57 C59 C64 -162.4(3) . . . . ?
O58 S57 C59 C64 -28.5(3) . . . . ?
O55 S57 C59 C64 87.3(3) . . . . ?
O56 S57 C59 C60 19.8(4) . . . . ?
O58 S57 C59 C60 153.7(3) . . . . ?
O55 S57 C59 C60 -90.5(3) . . . . ?
C64 C59 C60 C61 -0.1(6) . . . . ?
S57 C59 C60 C61 177.6(3) . . . . ?
C59 C60 C61 C62 -0.7(7) . . . . ?
C60 C61 C62 C63 0.9(7) . . . . ?
C60 C61 C62 C65 -178.6(4) . . . . ?
C61 C62 C63 C64 -0.2(6) . . . . ?
C65 C62 C63 C64 179.2(4) . . . . ?
C62 C63 C64 C59 -0.6(6) . . . . ?
C60 C59 C64 C63 0.7(6) . . . . ?
S57 C59 C64 C63 -177.0(3) . . . . ?
C51 C52 O66 S68 -61.7(4) . . . . ?
C53 C52 O66 S68 123.4(3) . . . . ?
C52 O66 S68 O67 26.6(3) . . . . ?
C52 O66 S68 O69 155.8(2) . . . . ?
C52 O66 S68 C70 -90.1(3) . . . . ?
O67 S68 C70 C75 162.3(3) . . . . ?
O69 S68 C70 C75 28.9(3) . . . . ?
O66 S68 C70 C75 -80.6(3) . . . . ?
O67 S68 C70 C71 -15.3(3) . . . . ?
O69 S68 C70 C71 -148.8(3) . . . . ?
O66 S68 C70 C71 101.7(3) . . . . ?
C75 C70 C71 C72 -0.4(5) . . . . ?
S68 C70 C71 C72 177.2(3) . . . . ?
C70 C71 C72 C73 -1.2(5) . . . . ?
C71 C72 C73 C74 2.1(5) . . . . ?
C71 C72 C73 C76 -177.0(4) . . . . ?
C72 C73 C74 C75 -1.5(5) . . . . ?
C76 C73 C74 C75 177.7(4) . . . . ?
C73 C74 C75 C70 -0.1(5) . . . . ?
C71 C70 C75 C74 1.0(5) . . . . ?
S68 C70 C75 C74 -176.6(3) . . . . ?
C52 C53 C77 C78 -103.8(3) . . . . ?
C54 C53 C77 C78 73.8(3) . . . . ?
C52 C53 C77 C83 129.3(3) . . . . ?
C54 C53 C77 C83 -53.1(4) . . . . ?
C53 C77 C78 C79 171.2(3) . . . . ?
C83 C77 C78 C79 -62.0(3) . . . . ?
C77 C78 C79 C80 148.2(3) . . . . ?
C78 C79 C80 C81 56.3(4) . . . . ?
C79 C80 C81 C82 -178.4(3) . . . . ?
C53 C77 C83 C84 -82.3(3) . . . . ?
C78 C77 C83 C84 152.7(3) . . . . ?
C53 C77 C83 C88 102.9(3) . . . . ?
C78 C77 C83 C88 -22.1(4) . . . . ?
C88 C83 C84 O89 -179.6(3) . . . . ?
C77 C83 C84 O89 5.3(4) . . . . ?
C88 C83 C84 C85 0.3(4) . . . . ?
C77 C83 C84 C85 -174.8(3) . . . . ?
O89 C84 C85 C86 -178.4(3) . . . . ?
C83 C84 C85 C86 1.7(5) . . . . ?
C84 C85 C86 O90 175.6(3) . . . . ?
C84 C85 C86 C87 -2.8(5) . . . . ?
O90 C86 C87 C88 -176.8(3) . . . . ?
C85 C86 C87 C88 1.7(4) . . . . ?
O90 C86 C87 C91 -0.5(4) . . . . ?
C85 C86 C87 C91 178.0(3) . . . . ?
C86 C87 C88 C83 0.4(4) . . . . ?
C91 C87 C88 C83 -175.7(3) . . . . ?
C84 C83 C88 C87 -1.4(4) . . . . ?
C77 C83 C88 C87 173.4(3) . . . . ?
C88 C87 C91 C1 -98.8(3) . . . . ?
C86 C87 C91 C1 85.2(3) . . . . ?
C88 C87 C91 C92 29.6(4) . . . . ?
C86 C87 C91 C92 -146.4(3) . . . . ?
C2 C1 C91 C87 -128.2(3) . . . . ?
C6 C1 C91 C87 52.1(4) . . . . ?
C2 C1 C91 C92 101.4(3) . . . . ?
C6 C1 C91 C92 -78.2(4) . . . . ?
C87 C91 C92 C93 68.0(3) . . . . ?
C1 C91 C92 C93 -163.1(3) . . . . ?
C91 C92 C93 C94 173.2(3) . . . . ?
C92 C93 C94 C95 176.7(3) . . . . ?
C93 C94 C95 C96 -172.3(4) . . . . ?
C15G N11G C11G C12G -0.6(6) . . . . ?
N11G C11G C12G C13G 1.4(6) . . . . ?
N11G C11G C12G C16G -177.4(4) . . . . ?
C11G C12G C13G C14G -0.1(5) . . . . ?
C16G C12G C13G C14G 178.6(3) . . . . ?
C12G C13G C14G C15G -1.7(5) . . . . ?
C11G N11G C15G C14G -1.4(6) . . . . ?
C13G C14G C15G N11G 2.5(6) . . . . ?
C25G N21G C21G C22G -1.4(11) . . . . ?
C25G N21G C21G C27G 1.3(7) . . . . ?
N21G C21G C22G C26G 170.1(11) . . . . ?
C27G C21G C22G C26G 165.1(19) . . . . ?
N21G C21G C22G C23G 0.6(13) . . . . ?
C27G C21G C22G C23G -4.4(9) . . . . ?
C26G C22G C23G C24G -169.3(11) . . . . ?
C21G C22G C23G C24G 1.1(12) . . . . ?
C22G C23G C24G C25G -2.0(14) . . . . ?
C21G N21G C25G C29G -3.6(12) . . . . ?
C21G N21G C25G C24G 0.4(7) . . . . ?
C23G C24G C25G C29G 175.8(18) . . . . ?
C23G C24G C25G N21G 1.1(11) . . . . ?
N21G C21G C27G C28G 0.5(11) . . . . ?
C22G C21G C27G C28G 177.0(17) . . . . ?
N21G C21G C27G C30G 178.2(7) . . . . ?
C22G C21G C27G C30G -5.2(9) . . . . ?
C30G C27G C28G C29G -178.6(9) . . . . ?
C21G C27G C28G C29G -0.8(15) . . . . ?
N21G C25G C29G C28G 2.9(14) . . . . ?
C24G C25G C29G C28G -4.5(10) . . . . ?
C27G C28G C29G C25G -0.5(13) . . . . ?
C35G N31G C31G C32G -1.9(9) . . . . ?
N31G C31G C32G C33G -1.2(8) . . . . ?
N31G C31G C32G C36G 178.1(6) . . . . ?
C31G C32G C33G C34G 2.5(8) . . . . ?
C36G C32G C33G C34G -176.7(6) . . . . ?
C32G C33G C34G C35G -0.9(9) . . . . ?
C31G N31G C35G C34G 3.6(9) . . . . ?
C33G C34G C35G N31G -2.3(9) . . . . ?
C5GA N1GA C1GA C2GA 0.0 . . . . ?
N1GA C1GA C2GA C3GA 0.0 . . . . ?
N1GA C1GA C2GA C6GA -164.7 . . . . ?
C1GA C2GA C3GA C4GA 0.0 . . . . ?
C6GA C2GA C3GA C4GA 166.7 . . . . ?
C2GA C3GA C4GA C5GA 0.0 . . . . ?
C3GA C4GA C5GA N1GA 0.0 . . . . ?
C1GA N1GA C5GA C4GA 0.0 . . . . ?
C1GB N1GB C5GB C4GB 0.0 . . . . ?
N1GB C5GB C4GB C3GB 0.0 . . . . ?
C5GB C4GB C3GB C2GB 0.0 . . . . ?
C4GB C3GB C2GB C1GB 0.0 . . . . ?
C4GB C3GB C2GB C6GB -173.8 . . . . ?
C3GB C2GB C1GB N1GB 0.0 . . . . ?
C6GB C2GB C1GB N1GB 173.2 . . . . ?
C5GB N1GB C1GB C2GB 0.0 . . . . ?
C3GB C2GB C6GB C6GB -138.5(5) . . . 2_554 ?
C1GB C2GB C6GB C6GB 48.1(5) . . . 2_554 ?
C45G C43G C42G C41G 124.5 . . . . ?
C44G C43G C42G C41G -10.0 . . . . ?
C43G C43G C42G C41G -64.2(4) 2 . . . ?
C44G N41G C41G C42G -12.46(15) . . . . ?
C44G N41G C41G C42G -16.1(3) 2 . . . ?
C41G N41G C41G C42G -14.6(9) 2 . . . ?
C43G C42G C41G N41G 36.04(17) . . . . ?
C44G N41G C44G C43G 3.36(19) 2 . . . ?
C41G N41G C44G C43G -173.94(14) . . . . ?
C41G N41G C44G C43G 5.3(3) 2 . . . ?
C41G N41G C44G C44G -177.3(3) . . . 2 ?
C41G N41G C44G C44G 1.94(15) 2 . . 2 ?
C42G C43G C44G N41G -153.6(3) . . . . ?
C45G C43G C44G N41G 159.1(3) . . . . ?
C43G C43G C44G N41G -8.11(17) 2 . . . ?
C42G C43G C44G C44G -151.5(4) . . . 2 ?
C45G C43G C44G C44G 161.2(4) . . . 2 ?
C43G C43G C44G C44G -5.99(11) 2 . . 2 ?
